============================================================================= 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 4 0.900 12.406 -21.174 -32.605 -99.200 -91.000 PHE 9 1.000 4.875 -19.108 -20.022 -99.200 -91.000 PHE 28 1.000 1.034 -7.822 -13.825 -99.200 -91.000 TYR 40 0.840 0.801 -27.310 -13.789 -99.200 -91.000 HIS 42 0.900 -5.933 -21.657 -9.546 -99.200 -91.000 TYR 51 0.840 -10.414 -19.302 1.970 -99.200 -91.000 HIS 57 0.900 -1.477 -27.997 -2.911 -99.200 -91.000 TYR 70 0.840 -10.462 -21.428 18.028 -99.200 -91.000 TRP 74 1.040 -7.888 -23.169 7.488 -99.200 -91.000 TRP6 74 1.020 -7.516 -25.412 6.838 -99.200 -91.000 TRP 114 1.040 15.165 7.711 -5.169 -99.200 -91.000 TRP6 114 1.020 17.421 7.965 -5.840 -99.200 -91.000 PHE 120 1.000 12.797 -2.731 -9.086 -99.200 -91.000 PHE 124 1.000 12.147 -7.429 -12.623 -99.200 -91.000 PHE 128 1.000 10.748 -10.410 -8.925 -99.200 -91.000 TYR 138 0.840 -1.618 -20.508 -6.745 -99.200 -91.000 PHE 142 1.000 -5.175 -6.590 -5.323 -99.200 -91.000 TYR 163 0.840 0.378 -16.699 4.801 -99.200 -91.000 PHE 187 1.000 -3.702 -4.310 -14.841 -99.200 -91.000 HIS 192 0.900 4.985 -12.758 -2.817 -99.200 -91.000 TRP 208 1.040 7.424 -18.432 5.547 -99.200 -91.000 TRP6 208 1.020 5.089 -18.017 5.551 -99.200 -91.000 HIS 219 0.900 6.441 -0.048 -2.193 -99.200 -91.000 PHE 229 1.000 13.329 -12.797 -5.349 -99.200 -91.000 TYR 233 0.840 4.659 -12.145 8.911 -99.200 -91.000 PHE 244 1.000 -3.857 -0.956 -5.054 -99.200 -91.000 TRP 258 1.040 -7.619 10.054 -4.405 -99.200 -91.000 TRP6 258 1.020 -7.030 8.021 -3.343 -99.200 -91.000 HIS 262 0.900 -0.902 3.052 9.806 -99.200 -91.000 TYR 277 0.840 -20.047 6.692 9.613 -99.200 -91.000 PHE 282 1.000 -5.120 6.335 17.876 -99.200 -91.000 TRP 301 1.040 -22.429 8.106 24.645 -99.200 -91.000 TRP6 301 1.020 -21.724 9.657 23.005 -99.200 -91.000 TRP 312 1.040 -7.190 4.113 -0.052 -99.200 -91.000 TRP6 312 1.020 -7.390 2.861 -2.053 -99.200 -91.000 PHE 315 1.000 -12.173 17.734 2.314 -99.200 -91.000 PHE 330 1.000 -11.790 -5.840 10.875 -99.200 -91.000 PHE 331 1.000 -1.563 -9.520 8.277 -99.200 -91.000 PHE 355 1.000 -6.293 -17.244 14.694 -99.200 -91.000 TYR 367 0.840 -2.641 -19.135 26.182 -99.200 -91.000 TRP 368 1.040 -3.175 -13.697 21.713 -99.200 -91.000 TRP6 368 1.020 -4.503 -14.630 19.997 -99.200 -91.000 TRP 384 1.040 7.182 -17.932 17.824 -99.200 -91.000 TRP6 384 1.020 8.435 -17.357 15.901 -99.200 -91.000 TRP 389 1.040 6.242 -20.883 25.599 -99.200 -91.000 TRP6 389 1.020 4.606 -19.801 26.915 -99.200 -91.000 HIS 399 0.900 7.878 -12.367 15.601 -99.200 -91.000 PHE 404 1.000 -6.744 -10.285 14.838 -99.200 -91.000 TRP 418 1.040 -18.757 -3.708 6.065 -99.200 -91.000 TRP6 418 1.020 -16.796 -4.592 5.069 -99.200 -91.000 PHE 431 1.000 -3.385 13.656 12.828 -99.200 -91.000 TYR 443 0.840 -2.953 18.289 21.780 -99.200 -91.000 TRP 448 1.040 -6.625 21.617 7.032 -99.200 -91.000 TRP6 448 1.020 -7.647 19.506 7.331 -99.200 -91.000 HIS 450 0.900 -2.521 23.619 16.923 -99.200 -91.000 PHE 453 1.000 3.349 21.955 15.078 -99.200 -91.000 HIS 468 0.900 10.243 13.465 16.059 -99.200 -91.000 PHE 471 1.000 -0.268 14.292 8.963 -99.200 -91.000 PHE 476 1.000 3.044 1.766 7.050 -99.200 -91.000 PHE 477 1.000 4.915 10.214 5.456 -99.200 -91.000 TYR 479 0.840 3.045 12.328 -1.680 -99.200 -91.000 PHE 481 1.000 5.950 14.591 6.908 -99.200 -91.000 TYR 484 0.840 1.014 12.931 4.304 -99.200 -91.000 HIS 487 0.900 -2.847 16.099 -1.745 -99.200 -91.000 TRP 488 1.040 -2.787 15.302 5.015 -99.200 -91.000 TRP6 488 1.020 -4.501 14.965 6.623 -99.200 -91.000 HIS 493 0.900 -5.929 28.076 0.944 -99.200 -91.000 PHE 503 1.000 -11.603 16.461 18.400 -99.200 -91.000 HIS 504 0.900 -1.527 13.940 20.103 -99.200 -91.000 TRP 507 1.040 -6.097 5.870 23.925 -99.200 -91.000 TRP6 507 1.020 -7.786 7.522 24.028 -99.200 -91.000 PHE 508 1.000 -1.485 3.838 25.385 -99.200 -91.000 PHE 516 1.000 -0.371 2.584 31.184 -99.200 -91.000 TRP 518 1.040 -8.483 7.537 29.915 -99.200 -91.000 TRP6 518 1.020 -10.185 8.833 30.924 -99.200 -91.000 PHE 521 1.000 -7.937 -1.855 28.634 -99.200 -91.000 TRP 530 1.040 -14.384 17.826 25.350 -99.200 -91.000 TRP6 530 1.020 -12.508 18.364 24.013 -99.200 -91.000 PHE 532 1.000 -21.881 12.691 18.486 -99.200 -91.000 TYR 548 0.840 -9.890 25.975 21.202 -99.200 -91.000 PHE 569 1.000 -7.651 16.459 30.298 -99.200 -91.000 PHE 575 1.000 6.547 16.812 27.702 -99.200 -91.000 TRP 576 1.040 3.636 20.682 26.425 -99.200 -91.000 TRP6 576 1.020 3.101 19.760 24.309 -99.200 -91.000 TYR 586 0.840 10.839 14.226 12.515 -99.200 -91.000 TYR 597 0.840 5.250 31.763 5.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qewA1 PRO 3 HA 0.01 -0.04 0.19 -0.51 4.44 4.08 2qewA1 PRO 3 HB2 0.01 -0.02 -0.11 -0.04 2.28 2.11 2qewA1 PRO 3 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 2qewA1 PRO 3 HG2 0.02 -0.01 -0.03 -0.04 2.03 1.97 2qewA1 PRO 3 HG3 0.01 0.00 -0.01 -0.04 2.03 1.99 2qewA1 PRO 3 HD2 0.02 0.00 0.02 -0.04 3.68 3.68 2qewA1 PRO 3 HD3 0.02 0.00 0.02 -0.04 3.65 3.64 2qewA1 GLN 4 H -0.01 0.32 0.12 -0.55 8.47 8.36 2qewA1 GLN 4 HA 0.01 0.06 0.41 -0.75 4.36 4.09 2qewA1 GLN 4 HB2 0.03 -0.25 -0.03 -0.04 2.15 1.86 2qewA1 GLN 4 HB3 0.03 0.19 0.04 -0.04 2.02 2.24 2qewA1 GLN 4 HG2 0.01 -0.05 -0.29 -0.04 2.40 2.03 2qewA1 GLN 4 HG3 -0.00 0.21 -0.13 -0.04 2.39 2.43 2qewA1 GLN 4 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 2qewA1 GLN 4 HE22 0.00 0.06 -0.01 -0.04 7.69 7.70 2qewA1 LEU 5 H -0.02 0.14 0.12 -0.55 8.37 8.06 2qewA1 LEU 5 HA -0.15 0.20 0.81 -0.75 4.35 4.46 2qewA1 LEU 5 HB2 -0.10 -0.03 0.10 -0.04 1.64 1.57 2qewA1 LEU 5 HB3 -0.40 0.04 0.10 -0.04 1.64 1.34 2qewA1 LEU 5 HG -0.05 -0.04 -0.07 -0.04 1.64 1.44 2qewA1 LEU 5 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 2qewA1 LEU 5 HD23 -0.08 0.02 0.04 -0.04 0.89 0.83 2qewA1 HIS 6 H 0.00 -0.09 -0.16 -0.55 8.41 7.62 2qewA1 HIS 6 HA -0.01 0.26 0.69 -0.75 4.63 4.81 2qewA1 HIS 6 HB2 -0.00 -0.09 0.12 -0.04 3.26 3.25 2qewA1 HIS 6 HB3 -0.01 0.04 0.17 -0.04 3.20 3.35 2qewA1 HIS 6 HD2 0.00 -0.05 -0.11 -0.04 6.97 6.77 2qewA1 HIS 6 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 2qewA1 ASN 7 H 0.11 0.14 0.13 -0.55 8.53 8.36 2qewA1 ASN 7 HA 0.01 0.20 0.90 -0.75 4.76 5.12 2qewA1 ASN 7 HB2 -0.00 0.03 0.01 -0.04 2.88 2.88 2qewA1 ASN 7 HB3 -0.02 0.05 0.15 -0.04 2.79 2.93 2qewA1 ASN 7 HD21 0.04 0.06 -0.13 -0.04 7.03 6.97 2qewA1 ASN 7 HD22 0.06 -0.02 -0.10 -0.04 7.74 7.63 2qewA1 GLY 8 H 0.04 0.01 0.06 -0.55 8.43 7.99 2qewA1 GLY 8 HA2 -0.10 0.28 0.60 -0.51 4.01 4.28 2qewA1 GLY 8 HA3 -0.01 0.04 0.28 -0.51 4.01 3.82 2qewA1 LEU 9 H 0.03 -0.05 -0.11 -0.55 8.37 7.68 2qewA1 LEU 9 HA 0.17 0.29 0.80 -0.75 4.35 4.86 2qewA1 LEU 9 HB2 0.06 -0.00 0.02 -0.04 1.64 1.68 2qewA1 LEU 9 HB3 0.09 0.06 0.01 -0.04 1.64 1.76 2qewA1 LEU 9 HG 0.06 -0.21 -0.06 -0.04 1.64 1.39 2qewA1 LEU 9 HD13 0.05 0.04 0.05 -0.04 0.93 1.03 2qewA1 LEU 9 HD23 0.08 0.05 -0.12 -0.04 0.89 0.86 2qewA1 ASP 10 H 0.03 0.01 -0.08 -0.55 8.40 7.80 2qewA1 ASP 10 HA 0.12 0.10 0.62 -0.75 4.63 4.71 2qewA1 ASP 10 HB2 0.04 0.06 0.02 -0.04 2.71 2.78 2qewA1 ASP 10 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 2qewA1 PHE 11 H 0.28 0.21 0.10 -0.55 8.34 8.38 2qewA1 PHE 11 HA 0.01 0.25 0.64 -0.75 4.62 4.77 2qewA1 PHE 11 HB2 0.01 0.00 0.03 -0.04 3.15 3.15 2qewA1 PHE 11 HB3 0.01 -0.04 0.05 -0.04 3.06 3.04 2qewA1 PHE 11 HD2 0.00 0.03 -0.22 -0.04 7.28 7.06 2qewA1 PHE 11 HE2 -0.01 0.14 -0.12 -0.04 7.38 7.36 2qewA1 PHE 11 HZ -0.01 0.07 -0.16 -0.04 7.32 7.18 2qewA1 SER 12 H 0.07 0.11 -0.32 -0.55 8.46 7.77 2qewA1 SER 12 HA 0.06 0.01 0.34 -0.75 4.49 4.15 2qewA1 SER 12 HB2 0.02 0.05 0.03 -0.04 3.95 4.00 2qewA1 SER 12 HB3 0.03 0.04 0.01 -0.04 3.93 3.97 2qewA1 ALA 13 H 0.00 0.14 -0.24 -0.55 8.40 7.75 2qewA1 ALA 13 HA 0.02 0.10 0.40 -0.75 4.34 4.11 2qewA1 ALA 13 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2qewA1 LYS 14 H 0.07 0.27 -0.50 -0.55 8.42 7.70 2qewA1 LYS 14 HA 0.17 0.20 0.74 -0.75 4.32 4.67 2qewA1 LYS 14 HB2 0.21 0.04 0.01 -0.04 1.87 2.08 2qewA1 LYS 14 HB3 0.21 -0.06 0.05 -0.04 1.79 1.94 2qewA1 LYS 14 HG2 0.04 0.10 0.03 -0.04 1.46 1.59 2qewA1 LYS 14 HG3 -0.05 -0.15 -0.14 -0.04 1.46 1.09 2qewA1 LYS 14 HD2 -0.24 -0.09 -0.08 -0.04 1.69 1.24 2qewA1 LYS 14 HD3 0.15 0.11 -0.16 -0.04 1.68 1.73 2qewA1 LYS 14 HE2 -0.06 0.05 -0.01 -0.04 2.99 2.93 2qewA1 LYS 14 HE3 -0.09 0.05 0.07 -0.04 2.99 2.98 2qewA1 VAL 15 H 0.07 0.34 -0.23 -0.55 8.24 7.87 2qewA1 VAL 15 HA 0.04 0.11 0.71 -0.75 4.13 4.24 2qewA1 VAL 15 HB 0.02 0.09 0.14 -0.04 2.12 2.33 2qewA1 VAL 15 HG13 -0.02 -0.06 -0.37 -0.04 0.97 0.49 2qewA1 VAL 15 HG23 0.05 -0.04 -0.01 -0.04 0.95 0.91 2qewA1 ILE 16 H -0.03 0.61 0.39 -0.55 8.25 8.67 2qewA1 ILE 16 HA -0.10 0.22 0.81 -0.75 4.18 4.35 2qewA1 ILE 16 HB -0.19 -0.05 0.08 -0.04 1.89 1.69 2qewA1 ILE 16 HG12 -0.06 0.04 -0.12 -0.04 1.49 1.31 2qewA1 ILE 16 HG13 -0.02 -0.06 -0.14 -0.04 1.21 0.95 2qewA1 ILE 16 HG23 -0.55 0.04 -0.12 -0.04 0.93 0.26 2qewA1 ILE 16 HD13 -0.14 -0.01 -0.12 -0.04 0.88 0.56 2qewA1 GLN 17 H -0.12 0.24 0.20 -0.55 8.47 8.24 2qewA1 GLN 17 HA -0.13 0.11 0.40 -0.75 4.36 3.99 2qewA1 GLN 17 HB2 -0.38 0.11 -0.00 -0.04 2.15 1.83 2qewA1 GLN 17 HB3 -0.80 -0.13 0.04 -0.04 2.02 1.09 2qewA1 GLN 17 HG2 -0.20 0.12 -0.09 -0.04 2.40 2.18 2qewA1 GLN 17 HG3 -0.14 -0.01 0.12 -0.04 2.39 2.32 2qewA1 GLN 17 HE21 0.08 -0.24 0.06 -0.04 6.97 6.82 2qewA1 GLN 17 HE22 -0.12 0.38 0.06 -0.04 7.69 7.96 2qewA1 GLY 18 H -0.08 0.12 0.11 -0.55 8.43 8.03 2qewA1 GLY 18 HA2 -0.04 0.03 0.32 -0.51 4.01 3.80 2qewA1 GLY 18 HA3 -0.05 0.11 0.66 -0.51 4.01 4.22 2qewA1 SER 19 H -0.02 0.27 0.13 -0.55 8.46 8.30 2qewA1 SER 19 HA -0.00 0.18 0.66 -0.75 4.49 4.58 2qewA1 SER 19 HB2 -0.01 0.19 -0.08 -0.04 3.95 4.01 2qewA1 SER 19 HB3 -0.01 0.00 -0.03 -0.04 3.93 3.85 2qewA1 LEU 20 H 0.02 0.23 0.12 -0.55 8.37 8.19 2qewA1 LEU 20 HA 0.02 0.13 0.53 -0.75 4.35 4.27 2qewA1 LEU 20 HB2 0.03 -0.04 0.07 -0.04 1.64 1.67 2qewA1 LEU 20 HB3 0.03 0.06 0.00 -0.04 1.64 1.70 2qewA1 LEU 20 HG 0.04 0.01 -0.03 -0.04 1.64 1.62 2qewA1 LEU 20 HD13 0.09 0.01 -0.17 -0.04 0.93 0.82 2qewA1 LEU 20 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 2qewA1 ASP 21 H 0.01 0.04 -0.10 -0.55 8.40 7.80 2qewA1 ASP 21 HA 0.02 0.12 0.39 -0.75 4.63 4.40 2qewA1 ASP 21 HB2 0.01 -0.06 0.02 -0.04 2.71 2.64 2qewA1 ASP 21 HB3 0.01 0.07 -0.05 -0.04 2.70 2.69 2qewA1 SER 22 H 0.00 0.03 -0.47 -0.55 8.46 7.48 2qewA1 SER 22 HA 0.00 0.13 0.43 -0.75 4.49 4.29 2qewA1 SER 22 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 2qewA1 SER 22 HB3 -0.00 -0.07 -0.00 -0.04 3.93 3.81 2qewA1 LEU 23 H 0.00 0.13 -0.36 -0.55 8.37 7.60 2qewA1 LEU 23 HA -0.01 0.05 0.42 -0.75 4.35 4.06 2qewA1 LEU 23 HB2 0.01 0.11 0.05 -0.04 1.64 1.78 2qewA1 LEU 23 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.56 2qewA1 LEU 23 HG 0.00 0.14 0.11 -0.04 1.64 1.85 2qewA1 LEU 23 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2qewA1 LEU 23 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2qewA1 PRO 24 HA 0.02 0.09 0.50 -0.51 4.44 4.54 2qewA1 PRO 24 HB2 0.02 -0.17 -0.02 -0.04 2.28 2.07 2qewA1 PRO 24 HB3 0.02 0.09 -0.05 -0.04 2.02 2.04 2qewA1 PRO 24 HG2 -0.04 0.13 0.10 -0.04 2.03 2.17 2qewA1 PRO 24 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2qewA1 PRO 24 HD2 -0.04 -0.01 0.18 -0.04 3.68 3.77 2qewA1 PRO 24 HD3 -0.02 0.17 0.19 -0.04 3.65 3.95 2qewA1 GLN 25 H 0.04 0.17 0.13 -0.55 8.47 8.27 2qewA1 GLN 25 HA 0.04 0.11 0.25 -0.75 4.36 4.01 2qewA1 GLN 25 HB2 0.04 0.02 0.06 -0.04 2.15 2.22 2qewA1 GLN 25 HB3 0.03 0.05 0.15 -0.04 2.02 2.21 2qewA1 GLN 25 HG2 0.04 -0.00 0.12 -0.04 2.40 2.52 2qewA1 GLN 25 HG3 0.06 0.02 -0.01 -0.04 2.39 2.41 2qewA1 GLN 25 HE21 0.02 0.01 -0.01 -0.04 6.97 6.96 2qewA1 GLN 25 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.64 2qewA1 GLU 26 H 0.10 0.17 -0.11 -0.55 8.60 8.22 2qewA1 GLU 26 HA 0.12 0.05 0.38 -0.75 4.29 4.09 2qewA1 GLU 26 HB2 0.26 0.09 0.01 -0.04 2.09 2.41 2qewA1 GLU 26 HB3 0.18 0.05 -0.00 -0.04 1.99 2.17 2qewA1 GLU 26 HG2 0.07 -0.04 0.03 -0.04 2.34 2.35 2qewA1 GLU 26 HG3 0.03 0.10 0.00 -0.04 2.34 2.44 2qewA1 VAL 27 H 0.11 0.17 -0.38 -0.55 8.24 7.59 2qewA1 VAL 27 HA 0.15 0.08 0.53 -0.75 4.13 4.14 2qewA1 VAL 27 HB -0.04 0.11 0.05 -0.04 2.12 2.20 2qewA1 VAL 27 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.73 2qewA1 VAL 27 HG23 -0.45 0.01 -0.05 -0.04 0.95 0.42 2qewA1 ARG 28 H 0.06 0.64 -0.15 -0.55 8.46 8.47 2qewA1 ARG 28 HA 0.04 -0.03 0.47 -0.75 4.34 4.07 2qewA1 ARG 28 HB2 0.04 0.17 0.02 -0.04 1.90 2.08 2qewA1 ARG 28 HB3 0.05 0.09 0.05 -0.04 1.80 1.95 2qewA1 ARG 28 HG2 0.04 -0.10 -0.09 -0.04 1.67 1.47 2qewA1 ARG 28 HG3 0.03 -0.08 0.04 -0.04 1.67 1.62 2qewA1 ARG 28 HD2 0.03 0.13 -0.14 -0.04 3.22 3.20 2qewA1 ARG 28 HD3 0.04 0.03 -0.09 -0.04 3.22 3.16 2qewA1 LYS 29 H 0.10 0.59 -0.10 -0.55 8.42 8.45 2qewA1 LYS 29 HA 0.07 -0.02 0.37 -0.75 4.32 3.98 2qewA1 LYS 29 HB2 0.12 0.10 0.13 -0.04 1.87 2.18 2qewA1 LYS 29 HB3 0.09 -0.02 -0.02 -0.04 1.79 1.81 2qewA1 LYS 29 HG2 0.05 -0.04 0.01 -0.04 1.46 1.45 2qewA1 LYS 29 HG3 0.06 0.06 0.05 -0.04 1.46 1.59 2qewA1 LYS 29 HD2 0.05 -0.04 -0.08 -0.04 1.69 1.57 2qewA1 LYS 29 HD3 0.07 -0.03 -0.13 -0.04 1.68 1.55 2qewA1 LYS 29 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 2qewA1 LYS 29 HE3 0.05 0.01 -0.02 -0.04 2.99 2.98 2qewA1 PHE 30 H 0.29 0.44 -0.33 -0.55 8.34 8.19 2qewA1 PHE 30 HA 0.06 0.02 0.43 -0.75 4.62 4.38 2qewA1 PHE 30 HB2 0.23 0.06 0.11 -0.04 3.15 3.51 2qewA1 PHE 30 HB3 0.17 0.08 0.19 -0.04 3.06 3.46 2qewA1 PHE 30 HD2 0.09 -0.01 -0.02 -0.04 7.28 7.29 2qewA1 PHE 30 HE2 0.10 0.02 -0.10 -0.04 7.38 7.35 2qewA1 PHE 30 HZ 0.13 0.11 -0.21 -0.04 7.32 7.31 2qewA1 VAL 31 H 0.08 0.67 -0.04 -0.55 8.24 8.40 2qewA1 VAL 31 HA -0.32 0.02 0.38 -0.75 4.13 3.45 2qewA1 VAL 31 HB -0.02 0.05 0.16 -0.04 2.12 2.27 2qewA1 VAL 31 HG13 -0.07 -0.03 -0.19 -0.04 0.97 0.64 2qewA1 VAL 31 HG23 0.01 0.03 -0.03 -0.04 0.95 0.91 2qewA1 GLU 32 H -0.03 0.86 0.01 -0.55 8.60 8.89 2qewA1 GLU 32 HA -0.19 -0.02 0.35 -0.75 4.29 3.68 2qewA1 GLU 32 HB2 0.01 0.22 0.10 -0.04 2.09 2.38 2qewA1 GLU 32 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 2qewA1 GLU 32 HG2 0.04 -0.08 0.03 -0.04 2.34 2.29 2qewA1 GLU 32 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 2qewA1 GLY 33 H -0.03 0.60 -0.12 -0.55 8.43 8.34 2qewA1 GLY 33 HA2 -0.01 -0.00 0.49 -0.51 4.01 3.98 2qewA1 GLY 33 HA3 0.00 0.13 0.33 -0.51 4.01 3.97 2qewA1 ASN 34 H -0.16 0.48 -0.26 -0.55 8.53 8.04 2qewA1 ASN 34 HA -0.06 0.03 0.58 -0.75 4.76 4.56 2qewA1 ASN 34 HB2 -0.33 0.20 0.14 -0.04 2.88 2.85 2qewA1 ASN 34 HB3 -0.14 -0.07 0.02 -0.04 2.79 2.56 2qewA1 ASN 34 HD21 0.07 -0.07 -0.01 -0.04 7.03 6.97 2qewA1 ASN 34 HD22 -0.71 0.32 0.07 -0.04 7.74 7.38 2qewA1 ALA 35 H -0.30 0.50 -0.14 -0.55 8.40 7.92 2qewA1 ALA 35 HA -0.33 0.00 0.57 -0.75 4.34 3.82 2qewA1 ALA 35 HB3 -1.01 0.03 0.06 -0.04 1.41 0.45 2qewA1 GLN 36 H -0.32 0.59 -0.10 -0.55 8.47 8.10 2qewA1 GLN 36 HA 0.20 0.05 0.41 -0.75 4.36 4.26 2qewA1 GLN 36 HB2 -0.00 0.17 0.23 -0.04 2.15 2.51 2qewA1 GLN 36 HB3 0.08 -0.07 0.03 -0.04 2.02 2.01 2qewA1 GLN 36 HG2 0.24 0.01 0.12 -0.04 2.40 2.73 2qewA1 GLN 36 HG3 0.13 0.05 0.12 -0.04 2.39 2.66 2qewA1 GLN 36 HE21 0.08 -0.11 -0.03 -0.04 6.97 6.86 2qewA1 GLN 36 HE22 0.17 0.44 0.14 -0.04 7.69 8.40 2qewA1 LEU 37 H -0.04 0.35 -0.25 -0.55 8.37 7.88 2qewA1 LEU 37 HA 0.03 0.03 0.43 -0.75 4.35 4.10 2qewA1 LEU 37 HB2 0.05 0.02 0.09 -0.04 1.64 1.76 2qewA1 LEU 37 HB3 0.02 0.04 0.16 -0.04 1.64 1.82 2qewA1 LEU 37 HG 0.02 0.02 -0.43 -0.04 1.64 1.21 2qewA1 LEU 37 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.91 2qewA1 LEU 37 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.84 2qewA1 CYS 38 H -0.03 0.68 -0.04 -0.55 8.50 8.55 2qewA1 CYS 38 HA 0.03 0.11 0.44 -0.75 4.58 4.41 2qewA1 CYS 38 HB2 -0.02 0.12 0.06 -0.04 2.97 3.09 2qewA1 CYS 38 HB3 0.03 -0.19 0.01 -0.04 2.97 2.78 2qewA1 GLN 39 H -0.00 0.55 -0.20 -0.55 8.47 8.27 2qewA1 GLN 39 HA 0.18 0.00 0.27 -0.75 4.36 4.05 2qewA1 GLN 39 HB2 0.03 0.06 -0.11 -0.04 2.15 2.09 2qewA1 GLN 39 HB3 0.06 0.00 0.13 -0.04 2.02 2.17 2qewA1 GLN 39 HG2 0.10 0.00 0.00 -0.04 2.40 2.46 2qewA1 GLN 39 HG3 0.06 0.15 -0.25 -0.04 2.39 2.32 2qewA1 GLN 39 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 2qewA1 GLN 39 HE22 0.02 -0.02 0.04 -0.04 7.69 7.69 2qewA1 PRO 40 HA -0.00 0.34 0.40 -0.51 4.44 4.67 2qewA1 PRO 40 HB2 0.00 0.09 0.10 -0.04 2.28 2.44 2qewA1 PRO 40 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.93 2qewA1 PRO 40 HG2 0.03 0.01 -0.11 -0.04 2.03 1.93 2qewA1 PRO 40 HG3 -0.09 -0.03 -0.01 -0.04 2.03 1.87 2qewA1 PRO 40 HD2 -0.11 0.23 0.20 -0.04 3.68 3.96 2qewA1 PRO 40 HD3 -0.06 0.04 -0.09 -0.04 3.65 3.50 2qewA1 GLU 41 H -0.07 0.47 0.31 -0.55 8.60 8.77 2qewA1 GLU 41 HA -0.15 0.09 0.60 -0.75 4.29 4.08 2qewA1 GLU 41 HB2 -0.19 -0.13 0.08 -0.04 2.09 1.81 2qewA1 GLU 41 HB3 -0.32 0.00 -0.14 -0.04 1.99 1.49 2qewA1 GLU 41 HG2 -1.15 0.00 -0.15 -0.04 2.34 1.00 2qewA1 GLU 41 HG3 -0.35 -0.01 0.05 -0.04 2.34 2.00 2qewA1 TYR 42 H -0.01 0.25 0.10 -0.55 8.29 8.08 2qewA1 TYR 42 HA 0.03 0.34 0.89 -0.75 4.56 5.06 2qewA1 TYR 42 HB2 -0.06 -0.13 -0.06 -0.04 3.06 2.77 2qewA1 TYR 42 HB3 -0.03 -0.02 -0.01 -0.04 2.98 2.88 2qewA1 TYR 42 HD2 -0.01 0.06 -0.01 -0.04 7.15 7.14 2qewA1 TYR 42 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.76 2qewA1 ILE 43 H 0.15 0.71 0.24 -0.55 8.25 8.80 2qewA1 ILE 43 HA 0.00 0.32 0.99 -0.75 4.18 4.74 2qewA1 ILE 43 HB 0.07 -0.06 -0.04 -0.04 1.89 1.82 2qewA1 ILE 43 HG12 -0.03 0.05 -0.08 -0.04 1.49 1.39 2qewA1 ILE 43 HG13 0.10 0.00 -0.49 -0.04 1.21 0.78 2qewA1 ILE 43 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 2qewA1 ILE 43 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.69 2qewA1 HIS 44 H -0.01 0.78 0.22 -0.55 8.41 8.86 2qewA1 HIS 44 HA -0.03 0.02 0.90 -0.75 4.63 4.77 2qewA1 HIS 44 HB2 -0.18 0.02 -0.14 -0.04 3.26 2.93 2qewA1 HIS 44 HB3 -0.27 -0.00 0.07 -0.04 3.20 2.95 2qewA1 HIS 44 HD2 0.20 -0.08 -0.42 -0.04 6.97 6.61 2qewA1 HIS 44 HE1 0.05 0.00 -0.07 -0.04 7.75 7.69 2qewA1 ILE 45 H -0.14 0.59 0.18 -0.55 8.25 8.33 2qewA1 ILE 45 HA 0.06 0.08 0.82 -0.75 4.18 4.39 2qewA1 ILE 45 HB -0.05 0.03 0.16 -0.04 1.89 1.99 2qewA1 ILE 45 HG12 0.01 0.02 -0.07 -0.04 1.49 1.41 2qewA1 ILE 45 HG13 -0.01 -0.04 -0.16 -0.04 1.21 0.96 2qewA1 ILE 45 HG23 0.00 0.01 -0.10 -0.04 0.93 0.81 2qewA1 ILE 45 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 2qewA1 CYS 46 H 0.16 0.63 0.33 -0.55 8.50 9.08 2qewA1 CYS 46 HA 0.23 -0.06 0.32 -0.75 4.58 4.32 2qewA1 CYS 46 HB2 0.13 0.14 0.21 -0.04 2.97 3.41 2qewA1 CYS 46 HB3 0.12 -0.17 0.01 -0.04 2.97 2.89 2qewA1 ASP 47 H 0.10 0.06 0.23 -0.55 8.40 8.23 2qewA1 ASP 47 HA 0.02 0.22 1.00 -0.75 4.63 5.12 2qewA1 ASP 47 HB2 0.01 -0.00 0.22 -0.04 2.71 2.90 2qewA1 ASP 47 HB3 0.00 0.14 0.09 -0.04 2.70 2.89 2qewA1 GLY 48 H 0.07 0.05 0.05 -0.55 8.43 8.05 2qewA1 GLY 48 HA2 0.01 0.07 0.26 -0.51 4.01 3.84 2qewA1 GLY 48 HA3 0.01 0.37 0.50 -0.51 4.01 4.37 2qewA1 SER 49 H 0.05 -0.10 -0.29 -0.55 8.46 7.57 2qewA1 SER 49 HA 0.03 0.22 0.41 -0.75 4.49 4.39 2qewA1 SER 49 HB2 0.04 -0.00 0.15 -0.04 3.95 4.09 2qewA1 SER 49 HB3 0.03 0.14 0.08 -0.04 3.93 4.14 2qewA1 GLU 50 H 0.05 0.20 0.21 -0.55 8.60 8.51 2qewA1 GLU 50 HA 0.13 0.00 0.52 -0.75 4.29 4.18 2qewA1 GLU 50 HB2 0.06 0.00 0.16 -0.04 2.09 2.27 2qewA1 GLU 50 HB3 0.10 0.00 0.05 -0.04 1.99 2.10 2qewA1 GLU 50 HG2 0.06 0.00 0.09 -0.04 2.34 2.45 2qewA1 GLU 50 HG3 0.04 -0.00 0.13 -0.04 2.34 2.46 2qewA1 GLU 51 H 0.06 0.10 -0.11 -0.55 8.60 8.11 2qewA1 GLU 51 HA 0.06 0.14 0.41 -0.75 4.29 4.15 2qewA1 GLU 51 HB2 0.04 0.03 0.10 -0.04 2.09 2.23 2qewA1 GLU 51 HB3 0.05 -0.05 0.05 -0.04 1.99 2.00 2qewA1 GLU 51 HG2 0.04 0.00 -0.08 -0.04 2.34 2.26 2qewA1 GLU 51 HG3 0.04 0.05 0.03 -0.04 2.34 2.41 2qewA1 GLU 52 H 0.08 0.02 -0.22 -0.55 8.60 7.94 2qewA1 GLU 52 HA 0.08 0.09 0.36 -0.75 4.29 4.07 2qewA1 GLU 52 HB2 0.12 -0.03 0.09 -0.04 2.09 2.22 2qewA1 GLU 52 HB3 0.10 0.13 0.06 -0.04 1.99 2.24 2qewA1 GLU 52 HG2 0.10 0.11 -0.31 -0.04 2.34 2.19 2qewA1 GLU 52 HG3 0.20 0.06 -0.03 -0.04 2.34 2.53 2qewA1 TYR 53 H 0.17 0.37 -0.33 -0.55 8.29 7.95 2qewA1 TYR 53 HA -0.08 0.02 0.34 -0.75 4.56 4.10 2qewA1 TYR 53 HB2 -0.02 0.05 0.03 -0.04 3.06 3.08 2qewA1 TYR 53 HB3 -0.01 0.06 0.17 -0.04 2.98 3.17 2qewA1 TYR 53 HD2 -0.04 -0.06 -0.01 -0.04 7.15 7.00 2qewA1 TYR 53 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.77 2qewA1 GLY 54 H 0.08 0.62 -0.03 -0.55 8.43 8.55 2qewA1 GLY 54 HA2 -0.16 0.04 0.34 -0.51 4.01 3.71 2qewA1 GLY 54 HA3 0.01 0.06 0.33 -0.51 4.01 3.89 2qewA1 ARG 55 H -0.01 0.57 -0.14 -0.55 8.46 8.33 2qewA1 ARG 55 HA -0.00 0.04 0.45 -0.75 4.34 4.08 2qewA1 ARG 55 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 2qewA1 ARG 55 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.74 2qewA1 ARG 55 HG2 0.02 -0.00 0.01 -0.04 1.67 1.66 2qewA1 ARG 55 HG3 0.02 -0.04 0.01 -0.04 1.67 1.62 2qewA1 ARG 55 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.12 2qewA1 ARG 55 HD3 0.04 0.02 -0.18 -0.04 3.22 3.06 2qewA1 LEU 56 H -0.08 0.52 -0.16 -0.55 8.37 8.10 2qewA1 LEU 56 HA -0.02 0.03 0.50 -0.75 4.35 4.10 2qewA1 LEU 56 HB2 -0.09 0.10 0.12 -0.04 1.64 1.73 2qewA1 LEU 56 HB3 -0.16 0.09 0.08 -0.04 1.64 1.61 2qewA1 LEU 56 HG -0.16 -0.04 -0.09 -0.04 1.64 1.32 2qewA1 LEU 56 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.81 2qewA1 LEU 56 HD23 -0.31 -0.02 -0.03 -0.04 0.89 0.49 2qewA1 LEU 57 H -0.36 0.56 -0.14 -0.55 8.37 7.88 2qewA1 LEU 57 HA -0.57 0.01 0.42 -0.75 4.35 3.45 2qewA1 LEU 57 HB2 -0.72 0.13 0.11 -0.04 1.64 1.11 2qewA1 LEU 57 HB3 -2.05 -0.03 -0.08 -0.04 1.64 -0.56 2qewA1 LEU 57 HG -0.89 0.05 0.00 -0.04 1.64 0.76 2qewA1 LEU 57 HD13 -1.07 -0.00 -0.13 -0.04 0.93 -0.32 2qewA1 LEU 57 HD23 -1.06 -0.01 -0.11 -0.04 0.89 -0.33 2qewA1 ALA 58 H -0.17 0.50 -0.14 -0.55 8.40 8.04 2qewA1 ALA 58 HA 0.08 0.02 0.38 -0.75 4.34 4.06 2qewA1 ALA 58 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 2qewA1 HIS 59 H 0.05 0.46 -0.28 -0.55 8.41 8.09 2qewA1 HIS 59 HA 0.00 0.03 0.49 -0.75 4.63 4.39 2qewA1 HIS 59 HB2 -0.02 0.04 0.13 -0.04 3.26 3.37 2qewA1 HIS 59 HB3 -0.05 0.11 0.18 -0.04 3.20 3.40 2qewA1 HIS 59 HD2 0.02 -0.01 0.06 -0.04 6.97 6.99 2qewA1 HIS 59 HE1 0.06 -0.00 -0.01 -0.04 7.75 7.75 2qewA1 MET 60 H -0.11 0.55 -0.10 -0.55 8.47 8.26 2qewA1 MET 60 HA -0.20 0.02 0.49 -0.75 4.52 4.08 2qewA1 MET 60 HB2 -0.18 0.16 0.14 -0.04 2.15 2.23 2qewA1 MET 60 HB3 -0.04 -0.07 -0.06 -0.04 2.03 1.81 2qewA1 MET 60 HG2 -0.08 -0.05 0.01 -0.04 2.63 2.47 2qewA1 MET 60 HG3 -0.10 0.18 0.03 -0.04 2.56 2.63 2qewA1 MET 60 HE3 -0.25 0.04 -0.29 -0.04 2.10 1.56 2qewA1 GLN 61 H -0.05 0.55 -0.18 -0.55 8.47 8.24 2qewA1 GLN 61 HA 0.13 0.31 0.55 -0.75 4.36 4.60 2qewA1 GLN 61 HB2 0.31 -0.01 0.05 -0.04 2.15 2.46 2qewA1 GLN 61 HB3 0.15 0.19 0.15 -0.04 2.02 2.47 2qewA1 GLN 61 HG2 0.15 0.01 -0.03 -0.04 2.40 2.49 2qewA1 GLN 61 HG3 0.27 -0.02 0.11 -0.04 2.39 2.71 2qewA1 GLN 61 HE21 0.08 0.00 0.03 -0.04 6.97 7.04 2qewA1 GLN 61 HE22 0.12 -0.05 0.09 -0.04 7.69 7.80 2qewA1 GLU 62 H 0.01 0.34 -0.24 -0.55 8.60 8.15 2qewA1 GLU 62 HA 0.04 0.05 0.56 -0.75 4.29 4.19 2qewA1 GLU 62 HB2 0.03 0.14 0.20 -0.04 2.09 2.41 2qewA1 GLU 62 HB3 0.04 -0.06 0.06 -0.04 1.99 1.99 2qewA1 GLU 62 HG2 0.06 -0.06 0.06 -0.04 2.34 2.36 2qewA1 GLU 62 HG3 0.07 0.08 0.08 -0.04 2.34 2.53 2qewA1 GLU 63 H -0.10 0.33 -0.15 -0.55 8.60 8.13 2qewA1 GLU 63 HA -0.02 0.12 0.71 -0.75 4.29 4.35 2qewA1 GLU 63 HB2 -0.19 0.01 0.19 -0.04 2.09 2.06 2qewA1 GLU 63 HB3 -0.07 -0.03 0.21 -0.04 1.99 2.07 2qewA1 GLU 63 HG2 -0.04 0.00 0.03 -0.04 2.34 2.30 2qewA1 GLU 63 HG3 -0.25 0.05 0.02 -0.04 2.34 2.13 2qewA1 GLY 64 H 0.02 0.27 -0.59 -0.55 8.43 7.58 2qewA1 GLY 64 HA2 0.06 0.07 0.27 -0.51 4.01 3.90 2qewA1 GLY 64 HA3 0.04 0.00 0.39 -0.51 4.01 3.94 2qewA1 VAL 65 H 0.02 0.43 -0.08 -0.55 8.24 8.07 2qewA1 VAL 65 HA 0.11 0.25 0.56 -0.75 4.13 4.30 2qewA1 VAL 65 HB 0.00 -0.09 0.12 -0.04 2.12 2.12 2qewA1 VAL 65 HG13 0.08 -0.02 0.04 -0.04 0.97 1.03 2qewA1 VAL 65 HG23 -0.02 0.04 0.01 -0.04 0.95 0.95 2qewA1 ILE 66 H 0.10 0.24 -0.16 -0.55 8.25 7.88 2qewA1 ILE 66 HA 0.22 0.29 0.76 -0.75 4.18 4.69 2qewA1 ILE 66 HB 0.33 -0.01 -0.06 -0.04 1.89 2.11 2qewA1 ILE 66 HG12 0.02 -0.15 -0.28 -0.04 1.49 1.04 2qewA1 ILE 66 HG13 0.27 0.01 -0.38 -0.04 1.21 1.06 2qewA1 ILE 66 HG23 0.22 -0.03 -0.25 -0.04 0.93 0.83 2qewA1 ILE 66 HD13 -0.38 0.01 -0.11 -0.04 0.88 0.36 2qewA1 ARG 67 H 0.27 0.66 0.33 -0.55 8.46 9.17 2qewA1 ARG 67 HA 0.21 0.16 0.92 -0.75 4.34 4.87 2qewA1 ARG 67 HB2 0.14 0.01 0.08 -0.04 1.90 2.09 2qewA1 ARG 67 HB3 0.09 0.07 -0.04 -0.04 1.80 1.88 2qewA1 ARG 67 HG2 0.09 0.02 0.03 -0.04 1.67 1.76 2qewA1 ARG 67 HG3 0.12 0.03 -0.24 -0.04 1.67 1.54 2qewA1 ARG 67 HD2 0.06 -0.00 -0.04 -0.04 3.22 3.19 2qewA1 ARG 67 HD3 0.08 -0.00 -0.07 -0.04 3.22 3.19 2qewA1 LYS 68 H 0.08 0.14 0.14 -0.55 8.42 8.24 2qewA1 LYS 68 HA -0.62 0.16 0.79 -0.75 4.32 3.89 2qewA1 LYS 68 HB2 -0.47 -0.03 0.09 -0.04 1.87 1.42 2qewA1 LYS 68 HB3 -0.25 -0.03 0.08 -0.04 1.79 1.56 2qewA1 LYS 68 HG2 -0.50 0.04 -0.19 -0.04 1.46 0.76 2qewA1 LYS 68 HG3 -1.55 0.10 0.05 -0.04 1.46 0.02 2qewA1 LYS 68 HD2 -0.55 -0.03 -0.02 -0.04 1.69 1.05 2qewA1 LYS 68 HD3 -0.26 -0.01 -0.02 -0.04 1.68 1.35 2qewA1 LYS 68 HE2 -0.54 -0.04 0.00 -0.04 2.99 2.38 2qewA1 LYS 68 HE3 -0.12 -0.03 0.01 -0.04 2.99 2.80 2qewA1 LEU 69 H -0.30 0.71 0.23 -0.55 8.37 8.47 2qewA1 LEU 69 HA -0.08 0.06 0.81 -0.75 4.35 4.38 2qewA1 LEU 69 HB2 0.09 -0.05 -0.03 -0.04 1.64 1.60 2qewA1 LEU 69 HB3 0.02 0.16 0.03 -0.04 1.64 1.81 2qewA1 LEU 69 HG 0.09 -0.02 -0.32 -0.04 1.64 1.35 2qewA1 LEU 69 HD13 0.19 -0.02 -0.30 -0.04 0.93 0.76 2qewA1 LEU 69 HD23 0.01 -0.01 -0.27 -0.04 0.89 0.59 2qewA1 LYS 70 H -0.14 0.16 0.17 -0.55 8.42 8.06 2qewA1 LYS 70 HA -0.16 0.07 0.19 -0.75 4.32 3.67 2qewA1 LYS 70 HB2 -0.10 -0.01 0.08 -0.04 1.87 1.81 2qewA1 LYS 70 HB3 -0.11 -0.02 0.05 -0.04 1.79 1.67 2qewA1 LYS 70 HG2 -0.11 -0.07 0.05 -0.04 1.46 1.29 2qewA1 LYS 70 HG3 -0.12 0.16 -0.19 -0.04 1.46 1.27 2qewA1 LYS 70 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.52 2qewA1 LYS 70 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.56 2qewA1 LYS 70 HE2 -0.06 -0.02 -0.10 -0.04 2.99 2.77 2qewA1 LYS 70 HE3 -0.06 0.01 -0.10 -0.04 2.99 2.79 2qewA1 LYS 71 H -0.33 0.32 -0.23 -0.55 8.42 7.63 2qewA1 LYS 71 HA -0.25 0.05 0.48 -0.75 4.32 3.85 2qewA1 LYS 71 HB2 -0.43 0.01 -0.39 -0.04 1.87 1.02 2qewA1 LYS 71 HB3 -1.31 -0.00 -0.17 -0.04 1.79 0.26 2qewA1 LYS 71 HG2 -0.39 0.01 -0.03 -0.04 1.46 1.02 2qewA1 LYS 71 HG3 -0.24 0.01 0.01 -0.04 1.46 1.20 2qewA1 LYS 71 HD2 -0.25 -0.12 -0.19 -0.04 1.69 1.09 2qewA1 LYS 71 HD3 -0.42 -0.04 -0.08 -0.04 1.68 1.10 2qewA1 LYS 71 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.82 2qewA1 LYS 71 HE3 -0.05 0.04 -0.03 -0.04 2.99 2.91 2qewA1 TYR 72 H -0.22 0.34 -0.17 -0.55 8.29 7.69 2qewA1 TYR 72 HA -0.02 0.20 0.87 -0.75 4.56 4.85 2qewA1 TYR 72 HB2 0.01 -0.05 -0.05 -0.04 3.06 2.93 2qewA1 TYR 72 HB3 0.04 0.27 0.11 -0.04 2.98 3.36 2qewA1 TYR 72 HD2 -0.01 0.07 -0.07 -0.04 7.15 7.09 2qewA1 TYR 72 HE2 -0.12 -0.05 -0.04 -0.04 6.85 6.60 2qewA1 ASP 73 H 0.16 0.43 0.24 -0.55 8.40 8.68 2qewA1 ASP 73 HA 0.03 0.07 0.71 -0.75 4.63 4.68 2qewA1 ASP 73 HB2 0.06 0.03 0.14 -0.04 2.71 2.89 2qewA1 ASP 73 HB3 0.08 0.09 0.32 -0.04 2.70 3.14 2qewA1 ASN 74 H -0.03 0.24 0.19 -0.55 8.53 8.38 2qewA1 ASN 74 HA -0.07 0.03 0.33 -0.75 4.76 4.30 2qewA1 ASN 74 HB2 0.13 -0.02 -0.00 -0.04 2.88 2.95 2qewA1 ASN 74 HB3 0.16 0.05 0.02 -0.04 2.79 2.98 2qewA1 ASN 74 HD21 0.36 -0.02 0.01 -0.04 7.03 7.33 2qewA1 ASN 74 HD22 0.26 0.02 0.07 -0.04 7.74 8.05 2qewA1 CYS 75 H -0.19 0.22 -0.12 -0.55 8.50 7.86 2qewA1 CYS 75 HA 0.23 0.30 0.98 -0.75 4.58 5.34 2qewA1 CYS 75 HB2 0.23 -0.01 -0.04 -0.04 2.97 3.11 2qewA1 CYS 75 HB3 0.42 0.05 0.02 -0.04 2.97 3.42 2qewA1 TRP 76 H 0.47 0.59 0.42 -0.55 7.97 8.90 2qewA1 TRP 76 HA 0.16 0.20 1.06 -0.75 4.62 5.29 2qewA1 TRP 76 HB2 0.13 -0.04 -0.02 -0.04 3.23 3.26 2qewA1 TRP 76 HB3 0.12 0.00 -0.05 -0.04 3.23 3.26 2qewA1 TRP 76 HD1 0.08 0.14 -0.32 -0.04 7.22 7.08 2qewA1 TRP 76 HE1 -0.02 0.01 -0.24 -0.04 10.20 9.92 2qewA1 TRP 76 HE3 0.06 0.03 -0.47 -0.04 7.59 7.17 2qewA1 TRP 76 HZ2 -0.03 -0.02 -0.09 -0.04 7.44 7.26 2qewA1 TRP 76 HZ3 0.02 0.01 -0.16 -0.04 7.13 6.96 2qewA1 TRP 76 HH2 0.00 -0.01 -0.13 -0.04 7.19 7.01 2qewA1 LEU 77 H 0.39 0.64 0.34 -0.55 8.37 9.20 2qewA1 LEU 77 HA 0.37 0.28 1.08 -0.75 4.35 5.33 2qewA1 LEU 77 HB2 0.22 -0.00 -0.17 -0.04 1.64 1.64 2qewA1 LEU 77 HB3 0.19 -0.01 0.04 -0.04 1.64 1.82 2qewA1 LEU 77 HG 0.18 -0.03 -0.37 -0.04 1.64 1.37 2qewA1 LEU 77 HD13 0.23 0.04 -0.12 -0.04 0.93 1.05 2qewA1 LEU 77 HD23 0.11 0.02 -0.20 -0.04 0.89 0.78 2qewA1 ALA 78 H 0.30 0.72 0.44 -0.55 8.40 9.31 2qewA1 ALA 78 HA 0.22 0.27 1.03 -0.75 4.34 5.11 2qewA1 ALA 78 HB3 0.31 -0.01 0.09 -0.04 1.41 1.75 2qewA1 LEU 79 H 0.11 0.39 0.18 -0.55 8.37 8.51 2qewA1 LEU 79 HA 0.07 -0.05 0.98 -0.75 4.35 4.59 2qewA1 LEU 79 HB2 0.06 0.04 0.13 -0.04 1.64 1.82 2qewA1 LEU 79 HB3 0.05 0.18 0.10 -0.04 1.64 1.94 2qewA1 LEU 79 HG 0.11 -0.06 -0.20 -0.04 1.64 1.45 2qewA1 LEU 79 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 2qewA1 LEU 79 HD23 0.20 0.04 0.05 -0.04 0.89 1.14 2qewA1 THR 80 H -0.11 0.05 0.11 -0.55 8.28 7.78 2qewA1 THR 80 HA -0.75 0.20 0.53 -0.75 4.39 3.62 2qewA1 THR 80 HB -1.78 -0.01 0.13 -0.04 4.32 2.62 2qewA1 THR 80 HG23 -1.40 -0.03 -0.08 -0.04 1.22 -0.34 2qewA1 ASP 81 H -0.24 0.14 0.14 -0.55 8.40 7.89 2qewA1 ASP 81 HA 0.02 0.11 0.56 -0.75 4.63 4.57 2qewA1 ASP 81 HB2 0.28 0.26 0.21 -0.04 2.71 3.42 2qewA1 ASP 81 HB3 0.23 -0.09 0.14 -0.04 2.70 2.95 2qewA1 PRO 82 HA 0.22 0.10 0.23 -0.51 4.44 4.47 2qewA1 PRO 82 HB2 0.12 0.02 -0.04 -0.04 2.28 2.33 2qewA1 PRO 82 HB3 0.08 0.04 0.05 -0.04 2.02 2.15 2qewA1 PRO 82 HG2 0.01 0.00 0.02 -0.04 2.03 2.02 2qewA1 PRO 82 HG3 -0.07 0.06 0.05 -0.04 2.03 2.03 2qewA1 PRO 82 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 2qewA1 PRO 82 HD3 -0.08 0.28 0.19 -0.04 3.65 4.00 2qewA1 ARG 83 H 0.05 0.07 -0.47 -0.55 8.46 7.55 2qewA1 ARG 83 HA 0.04 0.12 0.58 -0.75 4.34 4.32 2qewA1 ARG 83 HB2 0.07 0.01 -0.03 -0.04 1.90 1.91 2qewA1 ARG 83 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 2qewA1 ARG 83 HG2 0.04 0.03 -0.00 -0.04 1.67 1.70 2qewA1 ARG 83 HG3 0.04 -0.05 -0.03 -0.04 1.67 1.59 2qewA1 ARG 83 HD2 0.04 -0.01 0.01 -0.04 3.22 3.23 2qewA1 ARG 83 HD3 0.04 0.01 0.00 -0.04 3.22 3.22 2qewA1 ASP 84 H 0.00 0.63 -0.39 -0.55 8.40 8.09 2qewA1 ASP 84 HA 0.03 0.14 0.85 -0.75 4.63 4.89 2qewA1 ASP 84 HB2 0.22 0.02 -0.10 -0.04 2.71 2.81 2qewA1 ASP 84 HB3 0.27 0.05 0.16 -0.04 2.70 3.14 2qewA1 VAL 85 H -0.23 0.16 -0.02 -0.55 8.24 7.59 2qewA1 VAL 85 HA -0.92 0.20 0.87 -0.75 4.13 3.53 2qewA1 VAL 85 HB -1.22 -0.07 0.01 -0.04 2.12 0.80 2qewA1 VAL 85 HG13 -0.39 -0.01 -0.26 -0.04 0.97 0.28 2qewA1 VAL 85 HG23 -0.24 0.02 -0.16 -0.04 0.95 0.52 2qewA1 ALA 86 H -0.32 0.19 0.07 -0.55 8.40 7.80 2qewA1 ALA 86 HA -0.24 0.07 0.49 -0.75 4.34 3.90 2qewA1 ALA 86 HB3 -0.08 0.05 -0.09 -0.04 1.41 1.25 2qewA1 ARG 87 H 0.11 0.11 0.06 -0.55 8.46 8.19 2qewA1 ARG 87 HA 0.13 0.04 0.48 -0.75 4.34 4.24 2qewA1 ARG 87 HB2 0.11 0.01 0.05 -0.04 1.90 2.03 2qewA1 ARG 87 HB3 0.11 0.08 -0.15 -0.04 1.80 1.80 2qewA1 ARG 87 HG2 0.19 0.02 -0.17 -0.04 1.67 1.67 2qewA1 ARG 87 HG3 0.21 -0.13 0.01 -0.04 1.67 1.72 2qewA1 ARG 87 HD2 0.24 0.11 -0.11 -0.04 3.22 3.42 2qewA1 ARG 87 HD3 0.27 -0.02 -0.07 -0.04 3.22 3.36 2qewA1 ILE 88 H 0.09 0.21 0.01 -0.55 8.25 8.01 2qewA1 ILE 88 HA 0.04 0.17 0.88 -0.75 4.18 4.51 2qewA1 ILE 88 HB 0.07 0.04 0.09 -0.04 1.89 2.06 2qewA1 ILE 88 HG12 0.03 0.03 -0.10 -0.04 1.49 1.40 2qewA1 ILE 88 HG13 0.04 0.08 -0.32 -0.04 1.21 0.97 2qewA1 ILE 88 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.81 2qewA1 ILE 88 HD13 0.04 0.02 0.00 -0.04 0.88 0.91 2qewA1 GLU 89 H 0.02 0.23 -0.00 -0.55 8.60 8.30 2qewA1 GLU 89 HA 0.03 0.13 0.33 -0.75 4.29 4.02 2qewA1 GLU 89 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.13 2qewA1 GLU 89 HB3 -0.00 0.07 -0.08 -0.04 1.99 1.94 2qewA1 GLU 89 HG2 -0.06 0.10 0.05 -0.04 2.34 2.39 2qewA1 GLU 89 HG3 -0.07 -0.04 0.00 -0.04 2.34 2.19 2qewA1 SER 90 H 0.03 0.05 -0.18 -0.55 8.46 7.82 2qewA1 SER 90 HA 0.04 0.12 0.36 -0.75 4.49 4.26 2qewA1 SER 90 HB2 0.04 0.04 0.09 -0.04 3.95 4.08 2qewA1 SER 90 HB3 0.03 -0.03 0.07 -0.04 3.93 3.96 2qewA1 LYS 91 H 0.07 0.27 -0.58 -0.55 8.42 7.63 2qewA1 LYS 91 HA 0.08 0.19 0.81 -0.75 4.32 4.64 2qewA1 LYS 91 HB2 0.09 -0.06 -0.01 -0.04 1.87 1.85 2qewA1 LYS 91 HB3 0.10 0.16 0.09 -0.04 1.79 2.10 2qewA1 LYS 91 HG2 0.07 0.08 -0.06 -0.04 1.46 1.50 2qewA1 LYS 91 HG3 0.06 -0.21 -0.28 -0.04 1.46 0.99 2qewA1 LYS 91 HD2 0.08 -0.13 -0.02 -0.04 1.69 1.58 2qewA1 LYS 91 HD3 0.08 0.30 0.05 -0.04 1.68 2.07 2qewA1 LYS 91 HE2 0.05 -0.13 -0.04 -0.04 2.99 2.83 2qewA1 LYS 91 HE3 0.06 0.07 0.01 -0.04 2.99 3.08 2qewA1 THR 92 H 0.08 0.46 -0.19 -0.55 8.28 8.08 2qewA1 THR 92 HA 0.16 0.19 1.03 -0.75 4.39 5.03 2qewA1 THR 92 HB 0.08 0.06 0.22 -0.04 4.32 4.64 2qewA1 THR 92 HG23 0.22 0.00 -0.08 -0.04 1.22 1.32 2qewA1 VAL 93 H 0.18 0.65 0.36 -0.55 8.24 8.88 2qewA1 VAL 93 HA 0.09 0.29 1.08 -0.75 4.13 4.84 2qewA1 VAL 93 HB 0.00 -0.05 -0.13 -0.04 2.12 1.90 2qewA1 VAL 93 HG13 0.06 -0.02 -0.40 -0.04 0.97 0.56 2qewA1 VAL 93 HG23 0.06 -0.03 -0.16 -0.04 0.95 0.79 2qewA1 ILE 94 H 0.08 0.65 0.42 -0.55 8.25 8.86 2qewA1 ILE 94 HA 0.09 0.18 1.08 -0.75 4.18 4.77 2qewA1 ILE 94 HB 0.12 -0.06 0.07 -0.04 1.89 1.98 2qewA1 ILE 94 HG12 -0.02 -0.02 0.05 -0.04 1.49 1.46 2qewA1 ILE 94 HG13 -0.01 -0.05 -0.28 -0.04 1.21 0.83 2qewA1 ILE 94 HG23 0.11 0.02 -0.09 -0.04 0.93 0.93 2qewA1 ILE 94 HD13 -0.01 0.05 -0.01 -0.04 0.88 0.87 2qewA1 ILE 95 H -0.04 0.80 0.43 -0.55 8.25 8.89 2qewA1 ILE 95 HA -0.19 0.31 0.97 -0.75 4.18 4.53 2qewA1 ILE 95 HB -0.21 0.02 0.17 -0.04 1.89 1.83 2qewA1 ILE 95 HG12 -0.24 -0.07 -0.14 -0.04 1.49 1.00 2qewA1 ILE 95 HG13 -0.24 0.14 -0.18 -0.04 1.21 0.89 2qewA1 ILE 95 HG23 -0.08 -0.04 -0.20 -0.04 0.93 0.57 2qewA1 ILE 95 HD13 -0.44 -0.02 -0.19 -0.04 0.88 0.19 2qewA1 THR 96 H 0.29 0.35 0.20 -0.55 8.28 8.58 2qewA1 THR 96 HA 0.11 0.10 0.56 -0.75 4.39 4.41 2qewA1 THR 96 HB 0.13 -0.14 0.12 -0.04 4.32 4.38 2qewA1 THR 96 HG23 0.11 0.02 -0.15 -0.04 1.22 1.17 2qewA1 GLN 97 H 0.11 0.18 0.14 -0.55 8.47 8.35 2qewA1 GLN 97 HA 0.17 0.01 0.49 -0.75 4.36 4.28 2qewA1 GLN 97 HB2 0.06 0.03 0.16 -0.04 2.15 2.36 2qewA1 GLN 97 HB3 0.06 -0.00 0.15 -0.04 2.02 2.18 2qewA1 GLN 97 HG2 0.06 -0.00 -0.12 -0.04 2.40 2.30 2qewA1 GLN 97 HG3 0.07 -0.02 0.08 -0.04 2.39 2.48 2qewA1 GLN 97 HE21 0.01 0.03 0.00 -0.04 6.97 6.97 2qewA1 GLN 97 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.61 2qewA1 GLU 98 H 0.08 0.12 -0.07 -0.55 8.60 8.18 2qewA1 GLU 98 HA -0.09 0.20 0.90 -0.75 4.29 4.55 2qewA1 GLU 98 HB2 -0.06 -0.02 0.08 -0.04 2.09 2.05 2qewA1 GLU 98 HB3 -0.13 -0.04 0.03 -0.04 1.99 1.81 2qewA1 GLU 98 HG2 -0.00 -0.06 -0.12 -0.04 2.34 2.12 2qewA1 GLU 98 HG3 -0.03 0.07 -0.01 -0.04 2.34 2.32 2qewA1 GLN 99 H -0.82 0.21 0.14 -0.55 8.47 7.45 2qewA1 GLN 99 HA -2.14 0.11 0.41 -0.75 4.36 1.98 2qewA1 GLN 99 HB2 -2.44 0.02 0.11 -0.04 2.15 -0.20 2qewA1 GLN 99 HB3 -0.78 -0.00 0.11 -0.04 2.02 1.30 2qewA1 GLN 99 HG2 -0.40 0.08 -0.19 -0.04 2.40 1.85 2qewA1 GLN 99 HG3 -0.59 -0.04 0.05 -0.04 2.39 1.77 2qewA1 GLN 99 HE21 0.08 0.03 0.02 -0.04 6.97 7.07 2qewA1 GLN 99 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.67 2qewA1 ARG 100 H -0.33 0.04 -0.14 -0.55 8.46 7.48 2qewA1 ARG 100 HA -0.16 0.35 0.35 -0.75 4.34 4.11 2qewA1 ARG 100 HB2 -0.15 -0.02 0.10 -0.04 1.90 1.79 2qewA1 ARG 100 HB3 -0.12 -0.03 -0.01 -0.04 1.80 1.60 2qewA1 ARG 100 HG2 -0.07 0.04 -0.01 -0.04 1.67 1.59 2qewA1 ARG 100 HG3 -0.09 -0.06 0.09 -0.04 1.67 1.58 2qewA1 ARG 100 HD2 -0.07 -0.01 -0.00 -0.04 3.22 3.10 2qewA1 ARG 100 HD3 -0.06 0.01 -0.07 -0.04 3.22 3.06 2qewA1 ASP 101 H -0.12 0.13 -0.46 -0.55 8.40 7.40 2qewA1 ASP 101 HA -0.00 0.08 0.53 -0.75 4.63 4.49 2qewA1 ASP 101 HB2 0.01 0.08 0.07 -0.04 2.71 2.83 2qewA1 ASP 101 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 2qewA1 THR 102 H -0.07 0.44 -0.25 -0.55 8.28 7.84 2qewA1 THR 102 HA 0.11 0.13 0.66 -0.75 4.39 4.54 2qewA1 THR 102 HB 0.14 0.04 0.10 -0.04 4.32 4.56 2qewA1 THR 102 HG23 0.21 0.02 -0.29 -0.04 1.22 1.11 2qewA1 VAL 103 H -0.07 0.51 0.10 -0.55 8.24 8.23 2qewA1 VAL 103 HA -0.03 0.15 0.61 -0.75 4.13 4.10 2qewA1 VAL 103 HB -0.03 0.12 -0.01 -0.04 2.12 2.16 2qewA1 VAL 103 HG13 0.04 0.04 -0.43 -0.04 0.97 0.58 2qewA1 VAL 103 HG23 -0.01 -0.03 -0.15 -0.04 0.95 0.71 2qewA1 PRO 104 HA -0.07 0.05 0.69 -0.51 4.44 4.59 2qewA1 PRO 104 HB2 -0.07 0.27 -0.03 -0.04 2.28 2.41 2qewA1 PRO 104 HB3 -0.07 0.04 0.16 -0.04 2.02 2.11 2qewA1 PRO 104 HG2 -0.04 0.14 0.19 -0.04 2.03 2.28 2qewA1 PRO 104 HG3 -0.07 -0.27 0.14 -0.04 2.03 1.79 2qewA1 PRO 104 HD2 -0.06 0.17 0.26 -0.04 3.68 4.01 2qewA1 PRO 104 HD3 -0.07 -0.06 0.26 -0.04 3.65 3.74 2qewA1 ILE 105 H -0.08 0.05 0.12 -0.55 8.25 7.80 2qewA1 ILE 105 HA -0.07 0.14 0.66 -0.75 4.18 4.14 2qewA1 ILE 105 HB -0.07 -0.06 0.15 -0.04 1.89 1.87 2qewA1 ILE 105 HG12 -0.11 -0.05 0.09 -0.04 1.49 1.39 2qewA1 ILE 105 HG13 -0.11 -0.03 0.04 -0.04 1.21 1.08 2qewA1 ILE 105 HG23 -0.06 0.04 -0.05 -0.04 0.93 0.82 2qewA1 ILE 105 HD13 -0.17 -0.01 -0.14 -0.04 0.88 0.52 2qewA1 PRO 106 HA -0.07 0.31 0.31 -0.51 4.44 4.48 2qewA1 PRO 106 HB2 -0.04 0.07 -0.13 -0.04 2.28 2.13 2qewA1 PRO 106 HB3 -0.07 -0.04 -0.15 -0.04 2.02 1.71 2qewA1 PRO 106 HG2 -0.03 -0.02 -0.07 -0.04 2.03 1.87 2qewA1 PRO 106 HG3 -0.05 0.05 0.01 -0.04 2.03 1.99 2qewA1 PRO 106 HD2 -0.04 0.06 0.16 -0.04 3.68 3.82 2qewA1 PRO 106 HD3 -0.05 0.23 0.36 -0.04 3.65 4.14 2qewA1 LYS 107 H -0.06 0.48 0.36 -0.55 8.42 8.65 2qewA1 LYS 107 HA -0.03 0.00 0.48 -0.75 4.32 4.01 2qewA1 LYS 107 HB2 -0.04 0.00 0.22 -0.04 1.87 2.01 2qewA1 LYS 107 HB3 -0.04 0.00 0.13 -0.04 1.79 1.84 2qewA1 LYS 107 HG2 -0.02 -0.01 -0.09 -0.04 1.46 1.29 2qewA1 LYS 107 HG3 -0.03 0.00 0.07 -0.04 1.46 1.47 2qewA1 LYS 107 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.61 2qewA1 LYS 107 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.51 2qewA1 LYS 107 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 2qewA1 LYS 107 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2qewA1 SER 108 H -0.04 -0.08 0.02 -0.55 8.46 7.81 2qewA1 SER 108 HA -0.02 0.27 0.97 -0.75 4.49 4.96 2qewA1 SER 108 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.89 2qewA1 SER 108 HB3 -0.02 0.03 -0.10 -0.04 3.93 3.80 2qewA1 GLY 109 H -0.03 -0.11 0.03 -0.55 8.43 7.77 2qewA1 GLY 109 HA2 -0.01 0.19 0.60 -0.51 4.01 4.28 2qewA1 GLY 109 HA3 -0.02 0.02 0.29 -0.51 4.01 3.80 2qewA1 GLN 110 H -0.00 0.10 0.14 -0.55 8.47 8.16 2qewA1 GLN 110 HA 0.00 0.10 0.71 -0.75 4.36 4.42 2qewA1 GLN 110 HB2 0.01 -0.01 0.11 -0.04 2.15 2.23 2qewA1 GLN 110 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 2qewA1 GLN 110 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.37 2qewA1 GLN 110 HG3 0.02 0.22 -0.06 -0.04 2.39 2.53 2qewA1 GLN 110 HE21 0.05 -0.03 0.06 -0.04 6.97 7.01 2qewA1 GLN 110 HE22 0.04 0.04 0.05 -0.04 7.69 7.79 2qewA1 SER 111 H 0.01 0.12 0.18 -0.55 8.46 8.22 2qewA1 SER 111 HA -0.03 0.05 0.56 -0.75 4.49 4.31 2qewA1 SER 111 HB2 -0.02 0.14 0.17 -0.04 3.95 4.20 2qewA1 SER 111 HB3 0.02 0.02 0.18 -0.04 3.93 4.10 2qewA1 GLN 112 H -0.02 0.15 0.23 -0.55 8.47 8.28 2qewA1 GLN 112 HA 0.01 0.24 0.87 -0.75 4.36 4.73 2qewA1 GLN 112 HB2 0.03 0.01 0.21 -0.04 2.15 2.35 2qewA1 GLN 112 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2qewA1 GLN 112 HG2 0.04 -0.04 0.09 -0.04 2.40 2.46 2qewA1 GLN 112 HG3 0.09 0.04 -0.02 -0.04 2.39 2.46 2qewA1 GLN 112 HE21 0.08 -0.03 0.05 -0.04 6.97 7.02 2qewA1 GLN 112 HE22 0.05 0.04 0.03 -0.04 7.69 7.76 2qewA1 LEU 113 H -0.01 0.04 -0.02 -0.55 8.37 7.83 2qewA1 LEU 113 HA 0.04 0.26 0.82 -0.75 4.35 4.71 2qewA1 LEU 113 HB2 -0.06 -0.01 0.15 -0.04 1.64 1.69 2qewA1 LEU 113 HB3 -0.15 0.01 0.25 -0.04 1.64 1.72 2qewA1 LEU 113 HG -0.08 -0.15 -0.01 -0.04 1.64 1.35 2qewA1 LEU 113 HD13 -0.05 0.01 0.00 -0.04 0.93 0.85 2qewA1 LEU 113 HD23 -0.21 0.04 -0.01 -0.04 0.89 0.66 2qewA1 GLY 114 H 0.02 0.15 -0.30 -0.55 8.43 7.76 2qewA1 GLY 114 HA2 0.03 0.13 0.22 -0.51 4.01 3.89 2qewA1 GLY 114 HA3 0.06 0.19 0.50 -0.51 4.01 4.25 2qewA1 ARG 115 H 0.08 0.28 0.07 -0.55 8.46 8.33 2qewA1 ARG 115 HA 0.12 0.00 0.83 -0.75 4.34 4.53 2qewA1 ARG 115 HB2 0.07 0.00 0.26 -0.04 1.90 2.19 2qewA1 ARG 115 HB3 0.08 0.00 0.00 -0.04 1.80 1.84 2qewA1 ARG 115 HG2 0.06 0.05 0.04 -0.04 1.67 1.77 2qewA1 ARG 115 HG3 0.04 0.00 -0.20 -0.04 1.67 1.48 2qewA1 ARG 115 HD2 0.05 0.11 0.03 -0.04 3.22 3.36 2qewA1 ARG 115 HD3 0.06 0.00 0.00 -0.04 3.22 3.24 2qewA1 TRP 116 H 0.30 0.16 0.09 -0.55 7.97 7.98 2qewA1 TRP 116 HA 0.03 0.34 0.87 -0.75 4.62 5.11 2qewA1 TRP 116 HB2 0.02 0.02 0.04 -0.04 3.23 3.27 2qewA1 TRP 116 HB3 0.02 -0.04 0.11 -0.04 3.23 3.28 2qewA1 TRP 116 HD1 0.02 0.09 0.00 -0.04 7.22 7.28 2qewA1 TRP 116 HE1 0.01 0.23 -0.22 -0.04 10.20 10.18 2qewA1 TRP 116 HE3 0.02 0.05 -0.08 -0.04 7.59 7.54 2qewA1 TRP 116 HZ2 0.02 0.16 -0.05 -0.04 7.44 7.52 2qewA1 TRP 116 HZ3 0.02 0.03 -0.00 -0.04 7.13 7.14 2qewA1 TRP 116 HH2 0.02 0.00 0.04 -0.04 7.19 7.21 2qewA1 MET 117 H -0.52 0.65 0.28 -0.55 8.47 8.32 2qewA1 MET 117 HA -0.59 0.09 0.68 -0.75 4.52 3.95 2qewA1 MET 117 HB2 -0.12 0.09 -0.15 -0.04 2.15 1.93 2qewA1 MET 117 HB3 -0.20 -0.01 -0.08 -0.04 2.03 1.70 2qewA1 MET 117 HG2 -0.16 0.03 -0.14 -0.04 2.63 2.32 2qewA1 MET 117 HG3 -0.13 -0.00 0.00 -0.04 2.56 2.39 2qewA1 MET 117 HE3 0.05 0.03 -0.10 -0.04 2.10 2.04 2qewA1 SER 118 H -0.85 0.13 0.11 -0.55 8.46 7.30 2qewA1 SER 118 HA -0.66 0.21 0.55 -0.75 4.49 3.84 2qewA1 SER 118 HB2 -0.07 0.02 0.17 -0.04 3.95 4.03 2qewA1 SER 118 HB3 -0.41 0.12 0.16 -0.04 3.93 3.76 2qewA1 GLU 119 H -0.03 0.25 0.17 -0.55 8.60 8.45 2qewA1 GLU 119 HA 0.01 0.13 0.41 -0.75 4.29 4.09 2qewA1 GLU 119 HB2 0.03 -0.03 0.10 -0.04 2.09 2.16 2qewA1 GLU 119 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 2qewA1 GLU 119 HG2 0.01 0.05 -0.07 -0.04 2.34 2.29 2qewA1 GLU 119 HG3 0.05 0.05 -0.10 -0.04 2.34 2.29 2qewA1 GLU 120 H -0.01 0.06 -0.18 -0.55 8.60 7.93 2qewA1 GLU 120 HA 0.00 0.12 0.40 -0.75 4.29 4.07 2qewA1 GLU 120 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 2qewA1 GLU 120 HB3 0.00 0.08 0.00 -0.04 1.99 2.03 2qewA1 GLU 120 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 2qewA1 GLU 120 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 2qewA1 ASP 121 H -0.06 0.02 -0.20 -0.55 8.40 7.61 2qewA1 ASP 121 HA -0.03 0.10 0.49 -0.75 4.63 4.44 2qewA1 ASP 121 HB2 -0.13 -0.05 0.11 -0.04 2.71 2.61 2qewA1 ASP 121 HB3 -0.05 0.10 -0.01 -0.04 2.70 2.70 2qewA1 PHE 122 H 0.07 0.44 -0.32 -0.55 8.34 7.98 2qewA1 PHE 122 HA -0.02 0.10 0.44 -0.75 4.62 4.39 2qewA1 PHE 122 HB2 -0.08 0.02 -0.05 -0.04 3.15 3.00 2qewA1 PHE 122 HB3 -0.07 0.05 0.03 -0.04 3.06 3.03 2qewA1 PHE 122 HD2 -0.03 0.02 -0.13 -0.04 7.28 7.10 2qewA1 PHE 122 HE2 -0.06 0.05 -0.10 -0.04 7.38 7.23 2qewA1 PHE 122 HZ 0.11 0.02 -0.08 -0.04 7.32 7.33 2qewA1 GLU 123 H 0.02 0.47 -0.10 -0.55 8.60 8.44 2qewA1 GLU 123 HA -0.18 0.04 0.45 -0.75 4.29 3.84 2qewA1 GLU 123 HB2 -0.02 0.05 0.14 -0.04 2.09 2.23 2qewA1 GLU 123 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 2qewA1 GLU 123 HG2 0.03 0.11 0.07 -0.04 2.34 2.51 2qewA1 GLU 123 HG3 -0.01 -0.05 -0.00 -0.04 2.34 2.24 2qewA1 LYS 124 H -0.05 0.37 -0.25 -0.55 8.42 7.94 2qewA1 LYS 124 HA -0.04 0.03 0.42 -0.75 4.32 3.98 2qewA1 LYS 124 HB2 -0.03 0.11 0.14 -0.04 1.87 2.04 2qewA1 LYS 124 HB3 -0.03 0.00 -0.01 -0.04 1.79 1.71 2qewA1 LYS 124 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.39 2qewA1 LYS 124 HG3 -0.02 0.06 0.07 -0.04 1.46 1.52 2qewA1 LYS 124 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 2qewA1 LYS 124 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2qewA1 LYS 124 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.96 2qewA1 LYS 124 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2qewA1 ALA 125 H -0.10 0.41 -0.18 -0.55 8.40 7.98 2qewA1 ALA 125 HA -0.09 0.05 0.40 -0.75 4.34 3.94 2qewA1 ALA 125 HB3 -0.06 0.02 0.07 -0.04 1.41 1.40 2qewA1 PHE 126 H -0.34 0.75 -0.09 -0.55 8.34 8.11 2qewA1 PHE 126 HA -0.15 0.01 0.40 -0.75 4.62 4.12 2qewA1 PHE 126 HB2 -1.12 0.03 0.07 -0.04 3.15 2.09 2qewA1 PHE 126 HB3 -0.40 0.09 0.18 -0.04 3.06 2.89 2qewA1 PHE 126 HD2 -0.18 0.03 -0.10 -0.04 7.28 6.99 2qewA1 PHE 126 HE2 -0.37 -0.01 -0.08 -0.04 7.38 6.89 2qewA1 PHE 126 HZ -0.19 -0.01 -0.07 -0.04 7.32 7.01 2qewA1 ASN 127 H 0.01 0.62 -0.10 -0.55 8.53 8.52 2qewA1 ASN 127 HA -0.07 -0.01 0.44 -0.75 4.76 4.36 2qewA1 ASN 127 HB2 -0.03 0.10 0.12 -0.04 2.88 3.03 2qewA1 ASN 127 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 2qewA1 ASN 127 HD21 0.03 -0.09 -0.05 -0.04 7.03 6.88 2qewA1 ASN 127 HD22 0.00 -0.03 -0.06 -0.04 7.74 7.61 2qewA1 ALA 128 H -0.14 0.36 -0.45 -0.55 8.40 7.63 2qewA1 ALA 128 HA -0.12 0.06 0.62 -0.75 4.34 4.15 2qewA1 ALA 128 HB3 -0.11 -0.01 0.11 -0.04 1.41 1.36 2qewA1 ARG 129 H -0.34 0.26 -0.44 -0.55 8.46 7.39 2qewA1 ARG 129 HA -0.64 0.17 0.94 -0.75 4.34 4.05 2qewA1 ARG 129 HB2 -0.71 0.04 0.14 -0.04 1.90 1.32 2qewA1 ARG 129 HB3 -2.63 -0.11 -0.06 -0.04 1.80 -1.04 2qewA1 ARG 129 HG2 -0.94 -0.04 -0.04 -0.04 1.67 0.61 2qewA1 ARG 129 HG3 -0.44 -0.00 -0.31 -0.04 1.67 0.87 2qewA1 ARG 129 HD2 -0.24 -0.01 -0.16 -0.04 3.22 2.76 2qewA1 ARG 129 HD3 -0.45 -0.08 -0.04 -0.04 3.22 2.61 2qewA1 PHE 130 H -0.40 0.49 0.20 -0.55 8.34 8.08 2qewA1 PHE 130 HA -0.16 0.04 0.29 -0.75 4.62 4.03 2qewA1 PHE 130 HB2 -1.14 0.10 0.07 -0.04 3.15 2.13 2qewA1 PHE 130 HB3 -0.37 -0.09 -0.09 -0.04 3.06 2.47 2qewA1 PHE 130 HD2 -0.41 0.05 -0.00 -0.04 7.28 6.88 2qewA1 PHE 130 HE2 0.10 -0.01 -0.20 -0.04 7.38 7.23 2qewA1 PHE 130 HZ 0.27 0.05 -0.38 -0.04 7.32 7.21 2qewA1 PRO 131 HA -0.01 0.17 0.48 -0.51 4.44 4.57 2qewA1 PRO 131 HB2 -0.05 0.04 0.06 -0.04 2.28 2.29 2qewA1 PRO 131 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 2qewA1 PRO 131 HG2 -0.06 0.15 0.12 -0.04 2.03 2.20 2qewA1 PRO 131 HG3 -0.04 -0.06 0.08 -0.04 2.03 1.96 2qewA1 PRO 131 HD2 -0.18 0.20 -0.15 -0.04 3.68 3.52 2qewA1 PRO 131 HD3 -0.26 0.03 0.15 -0.04 3.65 3.52 2qewA1 GLY 132 H 0.01 0.63 0.42 -0.55 8.43 8.94 2qewA1 GLY 132 HA2 0.01 -0.01 0.23 -0.51 4.01 3.74 2qewA1 GLY 132 HA3 -0.01 0.03 0.37 -0.51 4.01 3.89 2qewA1 CYS 133 H 0.01 0.52 -0.17 -0.55 8.50 8.31 2qewA1 CYS 133 HA -0.00 0.10 0.14 -0.75 4.58 4.06 2qewA1 CYS 133 HB2 0.05 -0.20 0.04 -0.04 2.97 2.82 2qewA1 CYS 133 HB3 0.01 0.33 0.07 -0.04 2.97 3.35 2qewA1 MET 134 H 0.01 0.46 -0.19 -0.55 8.47 8.21 2qewA1 MET 134 HA -0.03 0.11 0.78 -0.75 4.52 4.62 2qewA1 MET 134 HB2 -0.00 0.07 -0.27 -0.04 2.15 1.91 2qewA1 MET 134 HB3 -0.01 -0.09 -0.02 -0.04 2.03 1.87 2qewA1 MET 134 HG2 -0.01 -0.07 -0.10 -0.04 2.63 2.41 2qewA1 MET 134 HG3 0.02 -0.00 -0.16 -0.04 2.56 2.38 2qewA1 MET 134 HE3 0.08 -0.02 -0.10 -0.04 2.10 2.02 2qewA1 LYS 135 H -0.01 0.48 -0.21 -0.55 8.42 8.12 2qewA1 LYS 135 HA -0.01 0.24 0.49 -0.75 4.32 4.29 2qewA1 LYS 135 HB2 -0.01 0.08 0.21 -0.04 1.87 2.12 2qewA1 LYS 135 HB3 -0.02 0.01 0.17 -0.04 1.79 1.91 2qewA1 LYS 135 HG2 -0.02 0.22 -0.01 -0.04 1.46 1.62 2qewA1 LYS 135 HG3 -0.02 -0.13 0.11 -0.04 1.46 1.38 2qewA1 LYS 135 HD2 -0.01 -0.00 0.07 -0.04 1.69 1.71 2qewA1 LYS 135 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2qewA1 LYS 135 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 2qewA1 LYS 135 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2qewA1 GLY 136 H -0.05 0.17 0.26 -0.55 8.43 8.27 2qewA1 GLY 136 HA2 -0.07 -0.03 0.40 -0.51 4.01 3.80 2qewA1 GLY 136 HA3 -0.03 0.08 0.52 -0.51 4.01 4.06 2qewA1 ARG 137 H -0.03 0.58 -0.10 -0.55 8.46 8.36 2qewA1 ARG 137 HA 0.01 0.17 0.99 -0.75 4.34 4.75 2qewA1 ARG 137 HB2 -0.01 0.06 -0.01 -0.04 1.90 1.90 2qewA1 ARG 137 HB3 0.02 -0.01 0.13 -0.04 1.80 1.90 2qewA1 ARG 137 HG2 -0.01 0.00 -0.14 -0.04 1.67 1.49 2qewA1 ARG 137 HG3 -0.02 0.16 -0.23 -0.04 1.67 1.54 2qewA1 ARG 137 HD2 -0.04 -0.09 -0.01 -0.04 3.22 3.03 2qewA1 ARG 137 HD3 -0.02 0.03 0.06 -0.04 3.22 3.25 2qewA1 THR 138 H 0.02 0.16 0.18 -0.55 8.28 8.09 2qewA1 THR 138 HA -0.03 0.10 0.80 -0.75 4.39 4.50 2qewA1 THR 138 HB -0.32 -0.02 0.08 -0.04 4.32 4.02 2qewA1 THR 138 HG23 -0.72 -0.03 -0.40 -0.04 1.22 0.03 2qewA1 MET 139 H -0.06 0.70 0.34 -0.55 8.47 8.90 2qewA1 MET 139 HA -0.00 0.19 0.83 -0.75 4.52 4.79 2qewA1 MET 139 HB2 -0.04 0.02 0.06 -0.04 2.15 2.16 2qewA1 MET 139 HB3 -0.04 0.01 0.22 -0.04 2.03 2.18 2qewA1 MET 139 HG2 -0.01 -0.04 -0.41 -0.04 2.63 2.13 2qewA1 MET 139 HG3 0.00 -0.01 -0.07 -0.04 2.56 2.44 2qewA1 MET 139 HE3 -0.11 -0.01 -0.24 -0.04 2.10 1.70 2qewA1 TYR 140 H 0.19 0.83 0.32 -0.55 8.29 9.08 2qewA1 TYR 140 HA 0.12 0.16 0.87 -0.75 4.56 4.96 2qewA1 TYR 140 HB2 0.04 -0.00 0.08 -0.04 3.06 3.14 2qewA1 TYR 140 HB3 0.05 -0.03 -0.04 -0.04 2.98 2.91 2qewA1 TYR 140 HD2 -0.10 0.06 -0.12 -0.04 7.15 6.96 2qewA1 TYR 140 HE2 -0.26 0.03 -0.12 -0.04 6.85 6.46 2qewA1 VAL 141 H 0.20 0.65 0.37 -0.55 8.24 8.91 2qewA1 VAL 141 HA 0.13 0.24 0.91 -0.75 4.13 4.65 2qewA1 VAL 141 HB 0.08 -0.13 0.21 -0.04 2.12 2.23 2qewA1 VAL 141 HG13 0.07 0.01 -0.18 -0.04 0.97 0.83 2qewA1 VAL 141 HG23 0.02 0.02 -0.19 -0.04 0.95 0.76 2qewA1 ILE 142 H 0.19 0.83 0.22 -0.55 8.25 8.94 2qewA1 ILE 142 HA 0.14 0.11 0.80 -0.75 4.18 4.48 2qewA1 ILE 142 HB 0.20 -0.05 0.18 -0.04 1.89 2.18 2qewA1 ILE 142 HG12 0.07 -0.04 -0.16 -0.04 1.49 1.31 2qewA1 ILE 142 HG13 0.14 0.05 -0.25 -0.04 1.21 1.11 2qewA1 ILE 142 HG23 0.09 -0.01 -0.26 -0.04 0.93 0.72 2qewA1 ILE 142 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.63 2qewA1 PRO 143 HA 0.05 0.24 0.89 -0.51 4.44 5.10 2qewA1 PRO 143 HB2 0.01 -0.01 0.06 -0.04 2.28 2.29 2qewA1 PRO 143 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 2qewA1 PRO 143 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 2qewA1 PRO 143 HG3 0.03 0.03 -0.00 -0.04 2.03 2.05 2qewA1 PRO 143 HD2 0.09 -0.06 0.22 -0.04 3.68 3.89 2qewA1 PRO 143 HD3 0.10 0.39 0.23 -0.04 3.65 4.32 2qewA1 PHE 144 H -0.16 0.77 0.36 -0.55 8.34 8.75 2qewA1 PHE 144 HA -0.00 0.28 1.10 -0.75 4.62 5.24 2qewA1 PHE 144 HB2 -0.02 0.06 -0.15 -0.04 3.15 3.01 2qewA1 PHE 144 HB3 0.01 -0.08 -0.41 -0.04 3.06 2.55 2qewA1 PHE 144 HD2 0.02 0.15 -0.30 -0.04 7.28 7.11 2qewA1 PHE 144 HE2 0.10 0.01 -0.26 -0.04 7.38 7.19 2qewA1 PHE 144 HZ 0.44 0.02 -0.25 -0.04 7.32 7.48 2qewA1 SER 145 H 0.10 0.74 0.36 -0.55 8.46 9.12 2qewA1 SER 145 HA -0.04 0.16 1.02 -0.75 4.49 4.88 2qewA1 SER 145 HB2 -0.02 -0.10 -0.03 -0.04 3.95 3.76 2qewA1 SER 145 HB3 -0.02 -0.05 0.12 -0.04 3.93 3.94 2qewA1 MET 146 H -0.06 0.85 0.33 -0.55 8.47 9.04 2qewA1 MET 146 HA -0.22 0.23 0.94 -0.75 4.52 4.71 2qewA1 MET 146 HB2 -0.22 0.01 0.26 -0.04 2.15 2.16 2qewA1 MET 146 HB3 -0.77 0.01 0.08 -0.04 2.03 1.31 2qewA1 MET 146 HG2 -0.36 -0.04 -0.12 -0.04 2.63 2.07 2qewA1 MET 146 HG3 -1.33 -0.06 -0.09 -0.04 2.56 1.03 2qewA1 MET 146 HE3 -0.31 0.03 -0.16 -0.04 2.10 1.63 2qewA1 GLY 147 H -0.22 0.28 0.04 -0.55 8.43 7.99 2qewA1 GLY 147 HA2 -0.23 0.18 0.30 -0.51 4.01 3.74 2qewA1 GLY 147 HA3 -0.18 0.13 0.70 -0.51 4.01 4.16 2qewA1 PRO 148 HA -0.21 -0.02 0.40 -0.51 4.44 4.11 2qewA1 PRO 148 HB2 -0.15 -0.07 -0.08 -0.04 2.28 1.93 2qewA1 PRO 148 HB3 -0.23 0.16 0.06 -0.04 2.02 1.97 2qewA1 PRO 148 HG2 -0.20 0.11 -0.30 -0.04 2.03 1.60 2qewA1 PRO 148 HG3 -0.34 0.03 0.07 -0.04 2.03 1.75 2qewA1 PRO 148 HD2 -0.15 0.06 0.07 -0.04 3.68 3.62 2qewA1 PRO 148 HD3 -0.21 0.29 0.14 -0.04 3.65 3.84 2qewA1 LEU 149 H -0.12 0.06 0.14 -0.55 8.37 7.91 2qewA1 LEU 149 HA -0.06 0.00 0.35 -0.75 4.35 3.89 2qewA1 LEU 149 HB2 -0.07 0.00 0.13 -0.04 1.64 1.66 2qewA1 LEU 149 HB3 -0.05 0.00 -0.03 -0.04 1.64 1.51 2qewA1 LEU 149 HG -0.04 0.00 -0.05 -0.04 1.64 1.51 2qewA1 LEU 149 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.65 2qewA1 LEU 149 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 2qewA1 GLY 150 H -0.04 0.16 0.10 -0.55 8.43 8.10 2qewA1 GLY 150 HA2 -0.03 0.04 0.25 -0.51 4.01 3.76 2qewA1 GLY 150 HA3 -0.04 0.03 0.38 -0.51 4.01 3.87 2qewA1 SER 151 H -0.07 0.48 -0.40 -0.55 8.46 7.93 2qewA1 SER 151 HA -0.07 0.08 0.51 -0.75 4.49 4.26 2qewA1 SER 151 HB2 -0.10 -0.02 0.05 -0.04 3.95 3.84 2qewA1 SER 151 HB3 -0.08 0.05 0.05 -0.04 3.93 3.92 2qewA1 PRO 152 HA -0.06 0.07 0.42 -0.51 4.44 4.37 2qewA1 PRO 152 HB2 -0.08 0.05 -0.04 -0.04 2.28 2.16 2qewA1 PRO 152 HB3 -0.06 -0.01 0.09 -0.04 2.02 2.00 2qewA1 PRO 152 HG2 -0.06 -0.00 0.04 -0.04 2.03 1.97 2qewA1 PRO 152 HG3 -0.05 0.01 0.08 -0.04 2.03 2.03 2qewA1 PRO 152 HD2 -0.07 0.35 0.17 -0.04 3.68 4.08 2qewA1 PRO 152 HD3 -0.06 0.12 0.22 -0.04 3.65 3.89 2qewA1 LEU 153 H -0.09 0.05 -0.51 -0.55 8.37 7.28 2qewA1 LEU 153 HA -0.28 0.17 0.62 -0.75 4.35 4.10 2qewA1 LEU 153 HB2 -0.07 -0.01 -0.11 -0.04 1.64 1.41 2qewA1 LEU 153 HB3 -0.13 -0.02 -0.04 -0.04 1.64 1.41 2qewA1 LEU 153 HG -0.12 -0.03 -0.17 -0.04 1.64 1.29 2qewA1 LEU 153 HD13 -0.08 0.02 -0.21 -0.04 0.93 0.62 2qewA1 LEU 153 HD23 -0.27 0.01 -0.21 -0.04 0.89 0.38 2qewA1 ALA 154 H -0.03 0.26 -0.31 -0.55 8.40 7.77 2qewA1 ALA 154 HA 0.14 0.23 0.57 -0.75 4.34 4.53 2qewA1 ALA 154 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.23 2qewA1 LYS 155 H 0.26 0.51 0.32 -0.55 8.42 8.96 2qewA1 LYS 155 HA 0.18 0.16 0.66 -0.75 4.32 4.57 2qewA1 LYS 155 HB2 0.72 -0.07 0.02 -0.04 1.87 2.49 2qewA1 LYS 155 HB3 0.47 -0.04 0.01 -0.04 1.79 2.19 2qewA1 LYS 155 HG2 0.23 0.17 -0.60 -0.04 1.46 1.21 2qewA1 LYS 155 HG3 0.13 -0.06 -0.13 -0.04 1.46 1.37 2qewA1 LYS 155 HD2 0.18 -0.10 -0.06 -0.04 1.69 1.67 2qewA1 LYS 155 HD3 0.11 0.10 0.01 -0.04 1.68 1.86 2qewA1 LYS 155 HE2 -0.09 0.13 -0.16 -0.04 2.99 2.84 2qewA1 LYS 155 HE3 0.32 -0.07 -0.12 -0.04 2.99 3.08 2qewA1 ILE 156 H 0.16 0.23 0.16 -0.55 8.25 8.26 2qewA1 ILE 156 HA -0.03 0.20 1.07 -0.75 4.18 4.67 2qewA1 ILE 156 HB 0.06 0.09 0.11 -0.04 1.89 2.12 2qewA1 ILE 156 HG12 -0.02 -0.02 -0.11 -0.04 1.49 1.30 2qewA1 ILE 156 HG13 0.03 -0.03 -0.22 -0.04 1.21 0.94 2qewA1 ILE 156 HG23 -0.08 0.00 -0.14 -0.04 0.93 0.68 2qewA1 ILE 156 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.74 2qewA1 GLY 157 H -0.56 0.75 0.42 -0.55 8.43 8.49 2qewA1 GLY 157 HA2 -0.02 0.10 0.91 -0.51 4.01 4.49 2qewA1 GLY 157 HA3 -0.43 -0.02 0.32 -0.51 4.01 3.38 2qewA1 ILE 158 H 0.09 0.66 0.25 -0.55 8.25 8.70 2qewA1 ILE 158 HA 0.10 0.22 0.86 -0.75 4.18 4.62 2qewA1 ILE 158 HB 0.10 -0.01 0.12 -0.04 1.89 2.06 2qewA1 ILE 158 HG12 -0.51 -0.02 -0.39 -0.04 1.49 0.52 2qewA1 ILE 158 HG13 -0.86 -0.02 -0.11 -0.04 1.21 0.18 2qewA1 ILE 158 HG23 0.23 -0.02 -0.22 -0.04 0.93 0.88 2qewA1 ILE 158 HD13 -0.19 0.02 -0.02 -0.04 0.88 0.65 2qewA1 GLU 159 H 0.45 0.60 0.23 -0.55 8.60 9.33 2qewA1 GLU 159 HA 0.39 0.41 1.21 -0.75 4.29 5.54 2qewA1 GLU 159 HB2 0.37 -0.06 -0.04 -0.04 2.09 2.32 2qewA1 GLU 159 HB3 0.21 -0.05 0.07 -0.04 1.99 2.17 2qewA1 GLU 159 HG2 0.16 -0.06 -0.50 -0.04 2.34 1.91 2qewA1 GLU 159 HG3 0.23 0.13 -0.16 -0.04 2.34 2.50 2qewA1 LEU 160 H 0.28 0.76 0.41 -0.55 8.37 9.28 2qewA1 LEU 160 HA 0.13 0.32 1.03 -0.75 4.35 5.07 2qewA1 LEU 160 HB2 0.04 -0.07 0.22 -0.04 1.64 1.80 2qewA1 LEU 160 HB3 -0.02 0.00 0.07 -0.04 1.64 1.65 2qewA1 LEU 160 HG -0.05 0.12 0.02 -0.04 1.64 1.68 2qewA1 LEU 160 HD13 -0.71 0.00 -0.07 -0.04 0.93 0.11 2qewA1 LEU 160 HD23 -0.05 -0.02 -0.18 -0.04 0.89 0.60 2qewA1 THR 161 H 0.17 0.57 0.37 -0.55 8.28 8.84 2qewA1 THR 161 HA 0.20 0.47 0.81 -0.75 4.39 5.12 2qewA1 THR 161 HB 0.24 0.13 -0.16 -0.04 4.32 4.49 2qewA1 THR 161 HG23 0.13 0.00 -0.13 -0.04 1.22 1.18 2qewA1 ASP 162 H 0.08 0.18 0.17 -0.55 8.40 8.28 2qewA1 ASP 162 HA 0.17 0.48 1.02 -0.75 4.63 5.54 2qewA1 ASP 162 HB2 0.01 0.04 0.19 -0.04 2.71 2.92 2qewA1 ASP 162 HB3 0.02 0.06 0.04 -0.04 2.70 2.77 2qewA1 SER 163 H 0.15 0.07 -0.19 -0.55 8.46 7.94 2qewA1 SER 163 HA -0.01 0.36 1.04 -0.75 4.49 5.13 2qewA1 SER 163 HB2 -0.01 0.11 -0.02 -0.04 3.95 3.99 2qewA1 SER 163 HB3 0.12 0.01 0.10 -0.04 3.93 4.11 2qewA1 PRO 164 HA -0.51 0.04 0.49 -0.51 4.44 3.95 2qewA1 PRO 164 HB2 -0.08 0.05 0.01 -0.04 2.28 2.21 2qewA1 PRO 164 HB3 -0.17 0.05 0.04 -0.04 2.02 1.91 2qewA1 PRO 164 HG2 0.05 0.12 0.07 -0.04 2.03 2.22 2qewA1 PRO 164 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 2qewA1 PRO 164 HD2 -0.03 0.13 0.27 -0.04 3.68 4.00 2qewA1 PRO 164 HD3 0.10 0.37 0.07 -0.04 3.65 4.15 2qewA1 TYR 165 H 0.02 0.20 -0.16 -0.55 8.29 7.79 2qewA1 TYR 165 HA -0.06 0.09 0.36 -0.75 4.56 4.20 2qewA1 TYR 165 HB2 -0.03 0.10 0.05 -0.04 3.06 3.13 2qewA1 TYR 165 HB3 -0.16 -0.04 0.02 -0.04 2.98 2.76 2qewA1 TYR 165 HD2 0.09 0.02 -0.15 -0.04 7.15 7.07 2qewA1 TYR 165 HE2 0.13 -0.03 -0.08 -0.04 6.85 6.82 2qewA1 VAL 166 H 0.02 0.10 -0.39 -0.55 8.24 7.42 2qewA1 VAL 166 HA -0.15 0.04 0.32 -0.75 4.13 3.59 2qewA1 VAL 166 HB -0.02 0.14 0.07 -0.04 2.12 2.26 2qewA1 VAL 166 HG13 -0.12 0.00 -0.21 -0.04 0.97 0.60 2qewA1 VAL 166 HG23 -0.09 -0.01 -0.12 -0.04 0.95 0.68 2qewA1 VAL 167 H -0.17 0.39 -0.14 -0.55 8.24 7.76 2qewA1 VAL 167 HA -0.11 0.02 0.32 -0.75 4.13 3.60 2qewA1 VAL 167 HB -0.31 0.12 0.09 -0.04 2.12 1.97 2qewA1 VAL 167 HG13 -0.11 -0.01 -0.17 -0.04 0.97 0.64 2qewA1 VAL 167 HG23 -0.43 0.05 -0.06 -0.04 0.95 0.47 2qewA1 ALA 168 H -0.16 0.55 -0.21 -0.55 8.40 8.03 2qewA1 ALA 168 HA 0.11 0.00 0.33 -0.75 4.34 4.03 2qewA1 ALA 168 HB3 -0.08 0.03 0.01 -0.04 1.41 1.32 2qewA1 SER 169 H -0.28 0.51 -0.17 -0.55 8.46 7.97 2qewA1 SER 169 HA -0.17 0.08 0.44 -0.75 4.49 4.08 2qewA1 SER 169 HB2 -0.36 0.03 0.06 -0.04 3.95 3.64 2qewA1 SER 169 HB3 -0.30 -0.07 -0.02 -0.04 3.93 3.49 2qewA1 MET 170 H -0.20 0.71 -0.15 -0.55 8.47 8.28 2qewA1 MET 170 HA -0.24 -0.05 0.38 -0.75 4.52 3.86 2qewA1 MET 170 HB2 -0.16 0.12 0.04 -0.04 2.15 2.11 2qewA1 MET 170 HB3 -0.23 -0.04 -0.11 -0.04 2.03 1.60 2qewA1 MET 170 HG2 -0.22 0.09 -0.02 -0.04 2.63 2.44 2qewA1 MET 170 HG3 -0.21 -0.02 -0.11 -0.04 2.56 2.18 2qewA1 MET 170 HE3 -1.02 0.02 -0.14 -0.04 2.10 0.92 2qewA1 ARG 171 H -0.14 0.44 -0.33 -0.55 8.46 7.88 2qewA1 ARG 171 HA -0.12 -0.02 0.42 -0.75 4.34 3.86 2qewA1 ARG 171 HB2 -0.15 -0.03 0.09 -0.04 1.90 1.77 2qewA1 ARG 171 HB3 -0.35 0.16 0.08 -0.04 1.80 1.64 2qewA1 ARG 171 HG2 -0.28 0.07 -0.01 -0.04 1.67 1.42 2qewA1 ARG 171 HG3 -0.15 -0.06 0.08 -0.04 1.67 1.49 2qewA1 ARG 171 HD2 -0.28 -0.12 -0.05 -0.04 3.22 2.73 2qewA1 ARG 171 HD3 -1.16 0.04 -0.04 -0.04 3.22 2.02 2qewA1 ILE 172 H -0.16 0.24 -0.33 -0.55 8.25 7.45 2qewA1 ILE 172 HA -0.13 0.08 0.50 -0.75 4.18 3.87 2qewA1 ILE 172 HB -0.09 0.05 0.06 -0.04 1.89 1.87 2qewA1 ILE 172 HG12 -0.08 0.02 0.01 -0.04 1.49 1.40 2qewA1 ILE 172 HG13 -0.15 0.04 0.02 -0.04 1.21 1.09 2qewA1 ILE 172 HG23 -0.05 -0.02 -0.47 -0.04 0.93 0.34 2qewA1 ILE 172 HD13 0.06 0.01 -0.02 -0.04 0.88 0.88 2qewA1 MET 173 H -0.15 0.48 -0.06 -0.55 8.47 8.19 2qewA1 MET 173 HA -0.12 -0.03 0.22 -0.75 4.52 3.84 2qewA1 MET 173 HB2 -0.21 0.01 -0.03 -0.04 2.15 1.89 2qewA1 MET 173 HB3 -0.17 -0.08 -0.03 -0.04 2.03 1.70 2qewA1 MET 173 HG2 -0.14 0.15 -0.08 -0.04 2.63 2.52 2qewA1 MET 173 HG3 -0.26 -0.09 -0.12 -0.04 2.56 2.05 2qewA1 MET 173 HE3 -0.04 -0.03 -0.10 -0.04 2.10 1.89 2qewA1 THR 174 H -0.13 0.53 -0.25 -0.55 8.28 7.89 2qewA1 THR 174 HA -0.08 0.15 0.81 -0.75 4.39 4.52 2qewA1 THR 174 HB 0.08 0.10 0.02 -0.04 4.32 4.47 2qewA1 THR 174 HG23 -0.32 -0.04 -0.25 -0.04 1.22 0.57 2qewA1 ARG 175 H -0.00 0.46 0.21 -0.55 8.46 8.58 2qewA1 ARG 175 HA -0.02 0.19 0.92 -0.75 4.34 4.67 2qewA1 ARG 175 HB2 -0.03 0.04 0.25 -0.04 1.90 2.12 2qewA1 ARG 175 HB3 -0.03 -0.08 0.05 -0.04 1.80 1.70 2qewA1 ARG 175 HG2 -0.06 -0.05 0.03 -0.04 1.67 1.54 2qewA1 ARG 175 HG3 -0.04 0.06 -0.10 -0.04 1.67 1.55 2qewA1 ARG 175 HD2 -0.09 0.09 -0.12 -0.04 3.22 3.06 2qewA1 ARG 175 HD3 -0.10 -0.04 -0.03 -0.04 3.22 3.01 2qewA1 MET 176 H -0.01 0.30 0.15 -0.55 8.47 8.36 2qewA1 MET 176 HA 0.08 0.29 1.18 -0.75 4.52 5.32 2qewA1 MET 176 HB2 0.11 0.09 -0.12 -0.04 2.15 2.19 2qewA1 MET 176 HB3 0.06 0.00 -0.40 -0.04 2.03 1.65 2qewA1 MET 176 HG2 -0.03 0.01 -0.28 -0.04 2.63 2.28 2qewA1 MET 176 HG3 -0.03 0.02 -0.03 -0.04 2.56 2.49 2qewA1 MET 176 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.97 2qewA1 GLY 177 H 0.05 0.63 0.27 -0.55 8.43 8.83 2qewA1 GLY 177 HA2 0.04 0.00 -0.12 -0.51 4.01 3.42 2qewA1 GLY 177 HA3 0.02 0.26 0.65 -0.51 4.01 4.43 2qewA1 THR 178 H 0.01 0.42 0.25 -0.55 8.28 8.41 2qewA1 THR 178 HA 0.00 0.09 0.33 -0.75 4.39 4.06 2qewA1 THR 178 HB 0.00 0.01 0.18 -0.04 4.32 4.47 2qewA1 THR 178 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 2qewA1 SER 179 H -0.00 0.15 -0.14 -0.55 8.46 7.93 2qewA1 SER 179 HA -0.01 0.06 0.32 -0.75 4.49 4.11 2qewA1 SER 179 HB2 -0.02 0.06 0.01 -0.04 3.95 3.96 2qewA1 SER 179 HB3 -0.01 -0.00 0.06 -0.04 3.93 3.94 2qewA1 VAL 180 H -0.00 0.23 -0.48 -0.55 8.24 7.44 2qewA1 VAL 180 HA -0.02 0.06 0.36 -0.75 4.13 3.78 2qewA1 VAL 180 HB 0.00 0.14 -0.04 -0.04 2.12 2.19 2qewA1 VAL 180 HG13 -0.03 -0.02 -0.38 -0.04 0.97 0.50 2qewA1 VAL 180 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 2qewA1 LEU 181 H -0.01 0.29 -0.05 -0.55 8.37 8.04 2qewA1 LEU 181 HA -0.05 0.05 0.47 -0.75 4.35 4.06 2qewA1 LEU 181 HB2 -0.02 0.10 0.20 -0.04 1.64 1.88 2qewA1 LEU 181 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.56 2qewA1 LEU 181 HG -0.02 0.01 0.04 -0.04 1.64 1.63 2qewA1 LEU 181 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 2qewA1 LEU 181 HD23 -0.08 -0.00 0.00 -0.04 0.89 0.78 2qewA1 GLU 182 H -0.01 0.52 -0.09 -0.55 8.60 8.47 2qewA1 GLU 182 HA -0.01 0.02 0.37 -0.75 4.29 3.92 2qewA1 GLU 182 HB2 -0.01 0.05 0.09 -0.04 2.09 2.17 2qewA1 GLU 182 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 2qewA1 GLU 182 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 2qewA1 GLU 182 HG3 -0.01 0.09 0.03 -0.04 2.34 2.41 2qewA1 ALA 183 H -0.02 0.44 -0.25 -0.55 8.40 8.03 2qewA1 ALA 183 HA -0.01 0.02 0.45 -0.75 4.34 4.04 2qewA1 ALA 183 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 2qewA1 LEU 184 H -0.02 0.44 -0.21 -0.55 8.37 8.03 2qewA1 LEU 184 HA 0.01 0.00 0.33 -0.75 4.35 3.93 2qewA1 LEU 184 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.60 2qewA1 LEU 184 HB3 -0.05 0.08 0.18 -0.04 1.64 1.81 2qewA1 LEU 184 HG 0.01 0.16 -0.31 -0.04 1.64 1.46 2qewA1 LEU 184 HD13 0.10 -0.02 -0.25 -0.04 0.93 0.71 2qewA1 LEU 184 HD23 -0.25 -0.05 -0.14 -0.04 0.89 0.41 2qewA1 GLY 185 H -0.01 0.39 -0.12 -0.55 8.43 8.14 2qewA1 GLY 185 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 2qewA1 GLY 185 HA3 0.01 0.01 0.43 -0.51 4.01 3.95 2qewA1 ASP 186 H 0.02 0.13 0.20 -0.55 8.40 8.19 2qewA1 ASP 186 HA 0.05 0.07 0.68 -0.75 4.63 4.68 2qewA1 ASP 186 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 2qewA1 ASP 186 HB3 0.03 0.00 0.21 -0.04 2.70 2.90 2qewA1 GLY 187 H 0.04 0.55 -0.36 -0.55 8.43 8.11 2qewA1 GLY 187 HA2 0.03 -0.03 0.42 -0.51 4.01 3.92 2qewA1 GLY 187 HA3 0.05 0.14 0.33 -0.51 4.01 4.01 2qewA1 GLU 188 H 0.03 0.07 0.16 -0.55 8.60 8.31 2qewA1 GLU 188 HA -0.06 0.07 0.62 -0.75 4.29 4.17 2qewA1 GLU 188 HB2 -0.11 0.04 0.08 -0.04 2.09 2.06 2qewA1 GLU 188 HB3 -0.05 -0.02 0.12 -0.04 1.99 2.00 2qewA1 GLU 188 HG2 0.01 -0.05 0.11 -0.04 2.34 2.37 2qewA1 GLU 188 HG3 -0.00 0.02 -0.16 -0.04 2.34 2.16 2qewA1 PHE 189 H -0.45 0.25 0.20 -0.55 8.34 7.79 2qewA1 PHE 189 HA -0.06 0.24 0.62 -0.75 4.62 4.67 2qewA1 PHE 189 HB2 -0.12 -0.05 -0.21 -0.04 3.15 2.74 2qewA1 PHE 189 HB3 -0.07 0.08 -0.30 -0.04 3.06 2.73 2qewA1 PHE 189 HD2 -0.15 0.15 -0.38 -0.04 7.28 6.86 2qewA1 PHE 189 HE2 -0.39 -0.07 -0.17 -0.04 7.38 6.72 2qewA1 PHE 189 HZ -0.06 0.07 -0.26 -0.04 7.32 7.03 2qewA1 ILE 190 H 0.00 0.58 0.38 -0.55 8.25 8.65 2qewA1 ILE 190 HA -0.28 0.26 0.86 -0.75 4.18 4.27 2qewA1 ILE 190 HB -0.58 -0.09 0.07 -0.04 1.89 1.25 2qewA1 ILE 190 HG12 -0.27 0.07 -0.05 -0.04 1.49 1.19 2qewA1 ILE 190 HG13 -1.08 -0.04 -0.11 -0.04 1.21 -0.06 2qewA1 ILE 190 HG23 -0.37 -0.01 -0.31 -0.04 0.93 0.19 2qewA1 ILE 190 HD13 -0.22 0.01 -0.11 -0.04 0.88 0.53 2qewA1 LYS 191 H -0.31 0.69 0.39 -0.55 8.42 8.64 2qewA1 LYS 191 HA -0.46 0.04 0.67 -0.75 4.32 3.82 2qewA1 LYS 191 HB2 -0.29 0.07 0.28 -0.04 1.87 1.89 2qewA1 LYS 191 HB3 -0.54 -0.05 0.04 -0.04 1.79 1.20 2qewA1 LYS 191 HG2 -1.15 -0.06 0.01 -0.04 1.46 0.22 2qewA1 LYS 191 HG3 -0.75 0.10 0.06 -0.04 1.46 0.83 2qewA1 LYS 191 HD2 -0.27 0.11 0.04 -0.04 1.69 1.53 2qewA1 LYS 191 HD3 -0.17 -0.07 0.01 -0.04 1.68 1.40 2qewA1 LYS 191 HE2 -0.25 -0.05 0.00 -0.04 2.99 2.65 2qewA1 LYS 191 HE3 -0.54 0.07 0.04 -0.04 2.99 2.52 2qewA1 CYS 192 H 0.24 0.65 0.44 -0.55 8.50 9.28 2qewA1 CYS 192 HA 0.18 0.24 1.10 -0.75 4.58 5.34 2qewA1 CYS 192 HB2 0.38 -0.04 0.13 -0.04 2.97 3.40 2qewA1 CYS 192 HB3 0.26 -0.04 -0.01 -0.04 2.97 3.14 2qewA1 LEU 193 H 0.22 0.77 0.44 -0.55 8.37 9.25 2qewA1 LEU 193 HA 0.24 0.11 1.12 -0.75 4.35 5.06 2qewA1 LEU 193 HB2 0.21 -0.01 -0.02 -0.04 1.64 1.78 2qewA1 LEU 193 HB3 0.13 0.01 0.21 -0.04 1.64 1.95 2qewA1 LEU 193 HG 0.13 0.00 -0.24 -0.04 1.64 1.49 2qewA1 LEU 193 HD13 0.07 0.00 -0.01 -0.04 0.93 0.96 2qewA1 LEU 193 HD23 -0.23 -0.01 -0.05 -0.04 0.89 0.56 2qewA1 HIS 194 H 0.27 0.67 0.38 -0.55 8.41 9.18 2qewA1 HIS 194 HA 0.27 0.44 1.13 -0.75 4.63 5.71 2qewA1 HIS 194 HB2 0.14 0.02 -0.03 -0.04 3.26 3.35 2qewA1 HIS 194 HB3 0.12 0.01 0.16 -0.04 3.20 3.43 2qewA1 HIS 194 HD2 0.09 0.10 -0.08 -0.04 6.97 7.04 2qewA1 HIS 194 HE1 -0.05 -0.11 -0.15 -0.04 7.75 7.39 2qewA1 SER 195 H -0.24 0.65 0.37 -0.55 8.46 8.70 2qewA1 SER 195 HA -0.36 -0.05 0.59 -0.75 4.49 3.92 2qewA1 SER 195 HB2 0.02 0.10 -0.07 -0.04 3.95 3.97 2qewA1 SER 195 HB3 -0.24 0.09 0.04 -0.04 3.93 3.78 2qewA1 VAL 196 H -0.36 0.14 0.01 -0.55 8.24 7.49 2qewA1 VAL 196 HA -0.33 0.06 0.25 -0.75 4.13 3.36 2qewA1 VAL 196 HB -0.26 0.14 -0.36 -0.04 2.12 1.59 2qewA1 VAL 196 HG13 -0.17 -0.03 -0.12 -0.04 0.97 0.60 2qewA1 VAL 196 HG23 -0.20 -0.01 -0.15 -0.04 0.95 0.54 2qewA1 GLY 197 H -0.49 -0.01 -0.38 -0.55 8.43 7.01 2qewA1 GLY 197 HA2 -0.50 0.11 0.19 -0.51 4.01 3.30 2qewA1 GLY 197 HA3 -1.14 0.07 0.23 -0.51 4.01 2.67 2qewA1 CYS 198 H -0.19 -0.02 -0.25 -0.55 8.50 7.49 2qewA1 CYS 198 HA -0.07 0.22 0.79 -0.75 4.58 4.76 2qewA1 CYS 198 HB2 -0.12 -0.12 -0.00 -0.04 2.97 2.69 2qewA1 CYS 198 HB3 -0.07 0.00 0.08 -0.04 2.97 2.95 2qewA1 PRO 199 HA -0.04 0.07 0.40 -0.51 4.44 4.36 2qewA1 PRO 199 HB2 -0.02 0.07 -0.11 -0.04 2.28 2.18 2qewA1 PRO 199 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 2qewA1 PRO 199 HG2 -0.02 -0.03 -0.03 -0.04 2.03 1.91 2qewA1 PRO 199 HG3 -0.01 0.08 -0.07 -0.04 2.03 1.98 2qewA1 PRO 199 HD2 -0.03 0.15 -0.12 -0.04 3.68 3.63 2qewA1 PRO 199 HD3 -0.03 0.07 -0.06 -0.04 3.65 3.58 2qewA1 LEU 200 H -0.03 0.69 0.20 -0.55 8.37 8.69 2qewA1 LEU 200 HA -0.02 -0.04 0.53 -0.75 4.35 4.07 2qewA1 LEU 200 HB2 -0.02 0.02 0.08 -0.04 1.64 1.68 2qewA1 LEU 200 HB3 -0.01 -0.09 0.06 -0.04 1.64 1.55 2qewA1 LEU 200 HG -0.02 0.09 -0.02 -0.04 1.64 1.65 2qewA1 LEU 200 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2qewA1 LEU 200 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2qewA1 PRO 201 HA -0.01 -0.04 0.39 -0.51 4.44 4.26 2qewA1 PRO 201 HB2 -0.01 0.11 -0.04 -0.04 2.28 2.30 2qewA1 PRO 201 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.03 2qewA1 PRO 201 HG2 -0.01 0.06 0.02 -0.04 2.03 2.06 2qewA1 PRO 201 HG3 -0.01 -0.03 0.06 -0.04 2.03 2.01 2qewA1 PRO 201 HD2 -0.01 0.14 0.31 -0.04 3.68 4.08 2qewA1 PRO 201 HD3 -0.01 0.02 0.15 -0.04 3.65 3.77 2qewA1 LEU 202 H -0.01 0.00 0.14 -0.55 8.37 7.95 2qewA1 LEU 202 HA -0.02 0.24 0.41 -0.75 4.35 4.23 2qewA1 LEU 202 HB2 -0.01 -0.08 0.10 -0.04 1.64 1.61 2qewA1 LEU 202 HB3 -0.01 0.16 0.07 -0.04 1.64 1.81 2qewA1 LEU 202 HG -0.01 -0.08 0.09 -0.04 1.64 1.60 2qewA1 LEU 202 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2qewA1 LEU 202 HD23 -0.03 0.06 -0.05 -0.04 0.89 0.82 2qewA1 LYS 203 H -0.01 0.15 0.23 -0.55 8.42 8.23 2qewA1 LYS 203 HA -0.00 0.15 0.81 -0.75 4.32 4.52 2qewA1 LYS 203 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 2qewA1 LYS 203 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.79 2qewA1 LYS 203 HG2 -0.01 0.21 -0.07 -0.04 1.46 1.55 2qewA1 LYS 203 HG3 -0.01 0.00 0.00 -0.04 1.46 1.42 2qewA1 LYS 203 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2qewA1 LYS 203 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.59 2qewA1 LYS 203 HE2 -0.01 -0.10 -0.03 -0.04 2.99 2.82 2qewA1 LYS 203 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 2qewA1 LYS 204 H -0.01 0.11 0.07 -0.55 8.42 8.04 2qewA1 LYS 204 HA 0.00 0.18 0.81 -0.75 4.32 4.57 2qewA1 LYS 204 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 2qewA1 LYS 204 HB3 0.01 0.04 0.10 -0.04 1.79 1.90 2qewA1 LYS 204 HG2 0.01 0.04 0.01 -0.04 1.46 1.47 2qewA1 LYS 204 HG3 0.00 -0.06 -0.36 -0.04 1.46 1.01 2qewA1 LYS 204 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2qewA1 LYS 204 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 2qewA1 LYS 204 HE2 0.01 0.00 0.01 -0.04 2.99 2.96 2qewA1 LYS 204 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2qewA1 PRO 205 HA 0.01 0.01 0.41 -0.51 4.44 4.37 2qewA1 PRO 205 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.21 2qewA1 PRO 205 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 2qewA1 PRO 205 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2qewA1 PRO 205 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 2qewA1 PRO 205 HD2 0.01 0.08 0.19 -0.04 3.68 3.93 2qewA1 PRO 205 HD3 0.01 0.17 0.21 -0.04 3.65 3.99 2qewA1 LEU 206 H 0.01 0.11 0.19 -0.55 8.37 8.13 2qewA1 LEU 206 HA 0.03 0.16 0.76 -0.75 4.35 4.55 2qewA1 LEU 206 HB2 0.01 0.06 0.11 -0.04 1.64 1.77 2qewA1 LEU 206 HB3 0.02 -0.04 0.13 -0.04 1.64 1.71 2qewA1 LEU 206 HG 0.05 -0.13 -0.25 -0.04 1.64 1.27 2qewA1 LEU 206 HD13 -0.00 0.02 -0.19 -0.04 0.93 0.72 2qewA1 LEU 206 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2qewA1 VAL 207 H 0.07 0.30 0.14 -0.55 8.24 8.21 2qewA1 VAL 207 HA 0.04 0.14 0.88 -0.75 4.13 4.44 2qewA1 VAL 207 HB 0.08 -0.01 0.17 -0.04 2.12 2.32 2qewA1 VAL 207 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 2qewA1 VAL 207 HG23 0.03 0.04 -0.10 -0.04 0.95 0.88 2qewA1 ASN 208 H 0.04 0.18 0.12 -0.55 8.53 8.32 2qewA1 ASN 208 HA 0.04 0.05 0.29 -0.75 4.76 4.39 2qewA1 ASN 208 HB2 0.07 0.02 -0.42 -0.04 2.88 2.51 2qewA1 ASN 208 HB3 0.04 0.14 0.02 -0.04 2.79 2.94 2qewA1 ASN 208 HD21 -0.12 -0.05 -0.02 -0.04 7.03 6.80 2qewA1 ASN 208 HD22 -0.07 0.34 -0.07 -0.04 7.74 7.90 2qewA1 ASN 209 H 0.07 0.01 -0.41 -0.55 8.53 7.65 2qewA1 ASN 209 HA 0.06 -0.07 0.15 -0.75 4.76 4.15 2qewA1 ASN 209 HB2 0.10 0.28 -0.13 -0.04 2.88 3.10 2qewA1 ASN 209 HB3 0.06 -0.03 0.05 -0.04 2.79 2.83 2qewA1 ASN 209 HD21 0.03 -0.05 0.01 -0.04 7.03 6.97 2qewA1 ASN 209 HD22 0.03 -0.03 0.04 -0.04 7.74 7.73 2qewA1 TRP 210 H 0.21 0.38 -0.38 -0.55 7.97 7.63 2qewA1 TRP 210 HA -0.02 0.11 0.93 -0.75 4.62 4.89 2qewA1 TRP 210 HB2 -0.00 0.32 0.00 -0.04 3.23 3.51 2qewA1 TRP 210 HB3 0.01 -0.03 0.19 -0.04 3.23 3.35 2qewA1 TRP 210 HD1 0.01 -0.04 -0.09 -0.04 7.22 7.06 2qewA1 TRP 210 HE1 0.04 -0.15 -0.03 -0.04 10.20 10.03 2qewA1 TRP 210 HE3 -0.09 0.23 -0.01 -0.04 7.59 7.67 2qewA1 TRP 210 HZ2 -0.07 -0.17 -0.51 -0.04 7.44 6.65 2qewA1 TRP 210 HZ3 -0.68 -0.01 -0.05 -0.04 7.13 6.34 2qewA1 TRP 210 HH2 -1.43 -0.02 -0.11 -0.04 7.19 5.58 2qewA1 ALA 211 H -0.32 0.15 0.07 -0.55 8.40 7.76 2qewA1 ALA 211 HA -0.10 0.08 0.55 -0.75 4.34 4.12 2qewA1 ALA 211 HB3 -0.20 0.00 0.05 -0.04 1.41 1.22 2qewA1 CYS 212 H -0.06 0.33 0.29 -0.55 8.50 8.52 2qewA1 CYS 212 HA -0.12 0.09 0.39 -0.75 4.58 4.19 2qewA1 CYS 212 HB2 0.12 0.09 0.19 -0.04 2.97 3.33 2qewA1 CYS 212 HB3 0.16 -0.02 -0.11 -0.04 2.97 2.95 2qewA1 ASN 213 H -0.07 0.84 0.24 -0.55 8.53 9.00 2qewA1 ASN 213 HA -0.01 0.13 0.81 -0.75 4.76 4.94 2qewA1 ASN 213 HB2 -0.16 0.23 -0.01 -0.04 2.88 2.89 2qewA1 ASN 213 HB3 -0.12 -0.10 0.18 -0.04 2.79 2.70 2qewA1 ASN 213 HD21 0.07 -0.06 0.08 -0.04 7.03 7.07 2qewA1 ASN 213 HD22 0.01 0.49 0.19 -0.04 7.74 8.38 2qewA1 PRO 214 HA 0.06 0.09 0.37 -0.51 4.44 4.44 2qewA1 PRO 214 HB2 0.05 0.01 0.06 -0.04 2.28 2.36 2qewA1 PRO 214 HB3 0.05 0.09 0.07 -0.04 2.02 2.19 2qewA1 PRO 214 HG2 0.05 0.02 0.04 -0.04 2.03 2.10 2qewA1 PRO 214 HG3 0.07 0.00 -0.05 -0.04 2.03 2.02 2qewA1 PRO 214 HD2 0.04 0.11 0.13 -0.04 3.68 3.92 2qewA1 PRO 214 HD3 0.05 0.17 -0.25 -0.04 3.65 3.58 2qewA1 GLU 215 H 0.04 0.11 -0.13 -0.55 8.60 8.08 2qewA1 GLU 215 HA 0.04 0.06 0.31 -0.75 4.29 3.95 2qewA1 GLU 215 HB2 0.04 0.01 0.05 -0.04 2.09 2.15 2qewA1 GLU 215 HB3 0.03 0.04 0.00 -0.04 1.99 2.03 2qewA1 GLU 215 HG2 0.02 0.01 0.03 -0.04 2.34 2.37 2qewA1 GLU 215 HG3 0.03 -0.01 0.03 -0.04 2.34 2.36 2qewA1 LEU 216 H 0.09 0.13 -0.34 -0.55 8.37 7.70 2qewA1 LEU 216 HA 0.07 0.18 0.77 -0.75 4.35 4.63 2qewA1 LEU 216 HB2 0.32 0.01 0.01 -0.04 1.64 1.94 2qewA1 LEU 216 HB3 0.09 0.01 0.10 -0.04 1.64 1.80 2qewA1 LEU 216 HG 0.06 -0.15 -0.12 -0.04 1.64 1.39 2qewA1 LEU 216 HD13 0.04 0.03 0.03 -0.04 0.93 0.98 2qewA1 LEU 216 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 2qewA1 THR 217 H 0.10 0.28 -0.30 -0.55 8.28 7.82 2qewA1 THR 217 HA 0.17 0.27 0.55 -0.75 4.39 4.63 2qewA1 THR 217 HB 0.09 0.06 0.16 -0.04 4.32 4.59 2qewA1 THR 217 HG23 0.12 -0.05 -0.12 -0.04 1.22 1.14 2qewA1 LEU 218 H 0.23 0.50 0.42 -0.55 8.37 8.98 2qewA1 LEU 218 HA 0.15 0.23 0.72 -0.75 4.35 4.70 2qewA1 LEU 218 HB2 0.14 0.14 -0.14 -0.04 1.64 1.74 2qewA1 LEU 218 HB3 0.22 -0.06 0.11 -0.04 1.64 1.88 2qewA1 LEU 218 HG 0.26 -0.06 -0.23 -0.04 1.64 1.57 2qewA1 LEU 218 HD13 0.14 0.05 -0.02 -0.04 0.93 1.06 2qewA1 LEU 218 HD23 0.23 -0.03 -0.09 -0.04 0.89 0.95 2qewA1 ILE 219 H 0.16 0.85 0.38 -0.55 8.25 9.09 2qewA1 ILE 219 HA 0.16 0.12 1.15 -0.75 4.18 4.86 2qewA1 ILE 219 HB 0.18 -0.03 0.23 -0.04 1.89 2.23 2qewA1 ILE 219 HG12 0.16 -0.07 0.00 -0.04 1.49 1.54 2qewA1 ILE 219 HG13 0.18 0.05 -0.13 -0.04 1.21 1.26 2qewA1 ILE 219 HG23 0.10 0.01 -0.05 -0.04 0.93 0.94 2qewA1 ILE 219 HD13 0.15 -0.01 -0.14 -0.04 0.88 0.84 2qewA1 ALA 220 H 0.06 0.75 0.36 -0.55 8.40 9.02 2qewA1 ALA 220 HA 0.03 0.28 0.99 -0.75 4.34 4.89 2qewA1 ALA 220 HB3 -0.13 -0.00 0.00 -0.04 1.41 1.24 2qewA1 HIS 221 H 0.06 0.45 0.40 -0.55 8.41 8.77 2qewA1 HIS 221 HA -0.04 0.18 1.11 -0.75 4.63 5.12 2qewA1 HIS 221 HB2 0.01 -0.02 0.25 -0.04 3.26 3.47 2qewA1 HIS 221 HB3 0.01 -0.01 0.09 -0.04 3.20 3.25 2qewA1 HIS 221 HD2 0.09 0.05 0.04 -0.04 6.97 7.11 2qewA1 HIS 221 HE1 0.10 0.01 -0.13 -0.04 7.75 7.69 2qewA1 LEU 222 H -0.05 0.79 0.26 -0.55 8.37 8.82 2qewA1 LEU 222 HA -0.08 0.28 1.07 -0.75 4.35 4.87 2qewA1 LEU 222 HB2 -0.13 0.01 0.19 -0.04 1.64 1.67 2qewA1 LEU 222 HB3 -0.12 -0.09 0.14 -0.04 1.64 1.53 2qewA1 LEU 222 HG -0.39 0.07 -0.22 -0.04 1.64 1.06 2qewA1 LEU 222 HD13 -0.49 0.01 -0.27 -0.04 0.93 0.14 2qewA1 LEU 222 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.56 2qewA1 PRO 223 HA -0.04 0.06 0.34 -0.51 4.44 4.29 2qewA1 PRO 223 HB2 -0.03 0.05 0.02 -0.04 2.28 2.28 2qewA1 PRO 223 HB3 0.01 0.10 0.15 -0.04 2.02 2.24 2qewA1 PRO 223 HG2 0.02 -0.06 0.14 -0.04 2.03 2.09 2qewA1 PRO 223 HG3 0.05 0.21 0.10 -0.04 2.03 2.35 2qewA1 PRO 223 HD2 0.01 0.38 0.31 -0.04 3.68 4.34 2qewA1 PRO 223 HD3 0.05 0.14 -0.07 -0.04 3.65 3.73 2qewA1 ASP 224 H -0.03 0.14 -0.13 -0.55 8.40 7.84 2qewA1 ASP 224 HA -0.05 0.15 0.49 -0.75 4.63 4.47 2qewA1 ASP 224 HB2 -0.03 -0.04 0.07 -0.04 2.71 2.68 2qewA1 ASP 224 HB3 -0.03 0.03 0.06 -0.04 2.70 2.71 2qewA1 ARG 225 H -0.07 0.20 -0.19 -0.55 8.46 7.85 2qewA1 ARG 225 HA -0.08 0.16 0.74 -0.75 4.34 4.40 2qewA1 ARG 225 HB2 -0.09 0.02 0.09 -0.04 1.90 1.88 2qewA1 ARG 225 HB3 -0.09 0.02 0.07 -0.04 1.80 1.75 2qewA1 ARG 225 HG2 -0.06 0.04 -0.01 -0.04 1.67 1.60 2qewA1 ARG 225 HG3 -0.06 -0.09 -0.07 -0.04 1.67 1.41 2qewA1 ARG 225 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.06 2qewA1 ARG 225 HD3 -0.07 0.03 -0.01 -0.04 3.22 3.12 2qewA1 ARG 226 H -0.09 0.21 -0.34 -0.55 8.46 7.69 2qewA1 ARG 226 HA -0.13 0.03 0.31 -0.75 4.34 3.79 2qewA1 ARG 226 HB2 -0.22 0.14 0.21 -0.04 1.90 1.99 2qewA1 ARG 226 HB3 -0.21 -0.06 0.21 -0.04 1.80 1.70 2qewA1 ARG 226 HG2 -0.12 0.01 -0.32 -0.04 1.67 1.20 2qewA1 ARG 226 HG3 -0.15 -0.03 -0.06 -0.04 1.67 1.38 2qewA1 ARG 226 HD2 -0.12 -0.06 0.00 -0.04 3.22 3.00 2qewA1 ARG 226 HD3 -0.10 0.23 0.09 -0.04 3.22 3.40 2qewA1 GLU 227 H -0.10 0.32 -0.02 -0.55 8.60 8.26 2qewA1 GLU 227 HA -0.11 0.36 1.06 -0.75 4.29 4.85 2qewA1 GLU 227 HB2 -0.10 -0.12 -0.01 -0.04 2.09 1.82 2qewA1 GLU 227 HB3 -0.05 0.01 -0.10 -0.04 1.99 1.81 2qewA1 GLU 227 HG2 -0.10 0.01 -0.02 -0.04 2.34 2.19 2qewA1 GLU 227 HG3 -0.13 0.28 -0.41 -0.04 2.34 2.04 2qewA1 ILE 228 H -0.01 0.87 0.41 -0.55 8.25 8.98 2qewA1 ILE 228 HA -0.09 0.21 0.94 -0.75 4.18 4.49 2qewA1 ILE 228 HB 0.07 -0.07 0.13 -0.04 1.89 1.98 2qewA1 ILE 228 HG12 0.08 0.04 -0.06 -0.04 1.49 1.51 2qewA1 ILE 228 HG13 -0.01 -0.04 -0.40 -0.04 1.21 0.72 2qewA1 ILE 228 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.74 2qewA1 ILE 228 HD13 0.11 -0.01 -0.26 -0.04 0.88 0.68 2qewA1 ILE 229 H -0.05 0.72 0.25 -0.55 8.25 8.62 2qewA1 ILE 229 HA 0.17 0.23 1.11 -0.75 4.18 4.93 2qewA1 ILE 229 HB 0.25 -0.05 0.07 -0.04 1.89 2.11 2qewA1 ILE 229 HG12 0.08 0.05 -0.09 -0.04 1.49 1.49 2qewA1 ILE 229 HG13 0.04 -0.11 -0.60 -0.04 1.21 0.49 2qewA1 ILE 229 HG23 0.22 0.00 -0.13 -0.04 0.93 0.98 2qewA1 ILE 229 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.77 2qewA1 SER 230 H 0.35 0.78 0.45 -0.55 8.46 9.50 2qewA1 SER 230 HA 0.30 0.30 1.31 -0.75 4.49 5.65 2qewA1 SER 230 HB2 0.17 -0.08 -0.01 -0.04 3.95 3.99 2qewA1 SER 230 HB3 0.32 -0.05 0.20 -0.04 3.93 4.35 2qewA1 PHE 231 H 0.34 0.70 0.45 -0.55 8.34 9.27 2qewA1 PHE 231 HA -0.09 0.16 1.07 -0.75 4.62 5.01 2qewA1 PHE 231 HB2 -0.13 -0.06 -0.14 -0.04 3.15 2.77 2qewA1 PHE 231 HB3 -0.01 0.10 0.14 -0.04 3.06 3.25 2qewA1 PHE 231 HD2 -0.87 0.07 -0.21 -0.04 7.28 6.23 2qewA1 PHE 231 HE2 -0.36 -0.01 -0.09 -0.04 7.38 6.88 2qewA1 PHE 231 HZ -0.24 0.12 0.04 -0.04 7.32 7.19 2qewA1 GLY 232 H -0.64 0.61 0.17 -0.55 8.43 8.04 2qewA1 GLY 232 HA2 -0.48 0.15 0.17 -0.51 4.01 3.34 2qewA1 GLY 232 HA3 -0.09 0.24 0.21 -0.51 4.01 3.86 2qewA1 SER 233 H 0.07 0.23 -0.36 -0.55 8.46 7.86 2qewA1 SER 233 HA 0.14 0.18 0.97 -0.75 4.49 5.02 2qewA1 SER 233 HB2 0.15 0.11 -0.08 -0.04 3.95 4.09 2qewA1 SER 233 HB3 0.18 0.05 -0.08 -0.04 3.93 4.04 2qewA1 GLY 234 H 0.29 0.24 0.06 -0.55 8.43 8.48 2qewA1 GLY 234 HA2 0.14 0.13 0.60 -0.51 4.01 4.36 2qewA1 GLY 234 HA3 -0.20 0.10 0.27 -0.51 4.01 3.68 2qewA1 TYR 235 H 0.39 0.09 -0.43 -0.55 8.29 7.79 2qewA1 TYR 235 HA 0.38 0.18 0.36 -0.75 4.56 4.73 2qewA1 TYR 235 HB2 0.23 0.09 -0.24 -0.04 3.06 3.10 2qewA1 TYR 235 HB3 0.15 -0.04 -0.25 -0.04 2.98 2.80 2qewA1 TYR 235 HD2 -0.03 -0.06 -0.34 -0.04 7.15 6.68 2qewA1 TYR 235 HE2 -0.06 -0.01 -0.10 -0.04 6.85 6.64 2qewA1 GLY 236 H -0.08 0.25 0.04 -0.55 8.43 8.09 2qewA1 GLY 236 HA2 -0.33 0.12 0.27 -0.51 4.01 3.56 2qewA1 GLY 236 HA3 0.20 0.06 0.15 -0.51 4.01 3.91 2qewA1 GLY 237 H 0.25 0.16 0.00 -0.55 8.43 8.30 2qewA1 GLY 237 HA2 0.04 0.05 0.26 -0.51 4.01 3.84 2qewA1 GLY 237 HA3 0.16 0.06 0.25 -0.51 4.01 3.97 2qewA1 ASN 238 H 0.18 0.46 -0.33 -0.55 8.53 8.29 2qewA1 ASN 238 HA 0.15 0.13 0.58 -0.75 4.76 4.87 2qewA1 ASN 238 HB2 0.20 0.04 -0.17 -0.04 2.88 2.92 2qewA1 ASN 238 HB3 0.18 0.01 -0.10 -0.04 2.79 2.84 2qewA1 ASN 238 HD21 0.13 0.19 0.04 -0.04 7.03 7.34 2qewA1 ASN 238 HD22 0.21 -0.10 -0.14 -0.04 7.74 7.66 2qewA1 SER 239 H 0.02 0.27 -0.49 -0.55 8.46 7.72 2qewA1 SER 239 HA -0.32 0.23 0.66 -0.75 4.49 4.31 2qewA1 SER 239 HB2 -0.54 -0.07 -0.21 -0.04 3.95 3.08 2qewA1 SER 239 HB3 -0.03 0.03 -0.58 -0.04 3.93 3.31 2qewA1 LEU 240 H -0.12 0.70 -0.04 -0.55 8.37 8.36 2qewA1 LEU 240 HA -0.20 0.09 0.62 -0.75 4.35 4.11 2qewA1 LEU 240 HB2 -0.29 -0.03 0.07 -0.04 1.64 1.34 2qewA1 LEU 240 HB3 -0.29 -0.00 -0.04 -0.04 1.64 1.26 2qewA1 LEU 240 HG -0.25 0.06 0.01 -0.04 1.64 1.41 2qewA1 LEU 240 HD13 -0.66 0.01 -0.10 -0.04 0.93 0.13 2qewA1 LEU 240 HD23 -0.22 0.01 -0.18 -0.04 0.89 0.46 2qewA1 LEU 241 H -0.10 0.30 -0.09 -0.55 8.37 7.93 2qewA1 LEU 241 HA 0.07 0.09 -0.16 -0.75 4.35 3.60 2qewA1 LEU 241 HB2 0.13 0.01 -0.08 -0.04 1.64 1.66 2qewA1 LEU 241 HB3 0.18 -0.00 -0.07 -0.04 1.64 1.71 2qewA1 LEU 241 HG 0.02 0.17 -0.21 -0.04 1.64 1.58 2qewA1 LEU 241 HD13 0.20 0.01 -0.21 -0.04 0.93 0.89 2qewA1 LEU 241 HD23 0.09 0.01 -0.34 -0.04 0.89 0.62 2qewA1 GLY 242 H -0.19 0.08 -0.37 -0.55 8.43 7.41 2qewA1 GLY 242 HA2 0.25 0.08 0.48 -0.51 4.01 4.30 2qewA1 GLY 242 HA3 -0.13 0.12 0.13 -0.51 4.01 3.61 2qewA1 LYS 243 H -0.08 0.45 -0.27 -0.55 8.42 7.96 2qewA1 LYS 243 HA -0.08 0.07 0.07 -0.75 4.32 3.63 2qewA1 LYS 243 HB2 -0.21 -0.04 -0.00 -0.04 1.87 1.58 2qewA1 LYS 243 HB3 -0.08 0.05 0.03 -0.04 1.79 1.75 2qewA1 LYS 243 HG2 -0.10 -0.09 -0.16 -0.04 1.46 1.07 2qewA1 LYS 243 HG3 -0.03 0.05 -0.28 -0.04 1.46 1.16 2qewA1 LYS 243 HD2 -0.11 0.01 -0.04 -0.04 1.69 1.50 2qewA1 LYS 243 HD3 -0.28 -0.03 -0.06 -0.04 1.68 1.27 2qewA1 LYS 243 HE2 0.19 -0.03 0.02 -0.04 2.99 3.13 2qewA1 LYS 243 HE3 0.14 0.01 -0.04 -0.04 2.99 3.06 2qewA1 LYS 244 H 0.08 -0.02 -0.10 -0.55 8.42 7.82 2qewA1 LYS 244 HA -0.05 0.22 0.72 -0.75 4.32 4.46 2qewA1 LYS 244 HB2 0.15 0.04 0.00 -0.04 1.87 2.02 2qewA1 LYS 244 HB3 0.07 0.07 -0.06 -0.04 1.79 1.84 2qewA1 LYS 244 HG2 -0.01 -0.12 -0.42 -0.04 1.46 0.87 2qewA1 LYS 244 HG3 0.12 -0.03 -0.10 -0.04 1.46 1.40 2qewA1 LYS 244 HD2 -1.28 0.02 -0.04 -0.04 1.69 0.35 2qewA1 LYS 244 HD3 -0.34 0.23 0.05 -0.04 1.68 1.57 2qewA1 LYS 244 HE2 -0.06 -0.04 -0.09 -0.04 2.99 2.76 2qewA1 LYS 244 HE3 -0.12 -0.06 -0.06 -0.04 2.99 2.72 2qewA1 CYS 245 H 0.20 0.07 0.00 -0.55 8.50 8.22 2qewA1 CYS 245 HA 0.46 0.11 0.34 -0.75 4.58 4.74 2qewA1 CYS 245 HB2 0.23 0.15 0.11 -0.04 2.97 3.41 2qewA1 CYS 245 HB3 0.22 0.01 -0.03 -0.04 2.97 3.13 2qewA1 PHE 246 H 0.39 0.37 -0.10 -0.55 8.34 8.44 2qewA1 PHE 246 HA 0.24 0.03 0.51 -0.75 4.62 4.64 2qewA1 PHE 246 HB2 0.27 0.05 -0.04 -0.04 3.15 3.38 2qewA1 PHE 246 HB3 0.27 0.03 0.18 -0.04 3.06 3.50 2qewA1 PHE 246 HD2 0.48 -0.07 -0.26 -0.04 7.28 7.39 2qewA1 PHE 246 HE2 0.13 -0.00 -0.26 -0.04 7.38 7.20 2qewA1 PHE 246 HZ 0.19 -0.01 -0.40 -0.04 7.32 7.05 2qewA1 ALA 247 H 0.32 0.36 -0.21 -0.55 8.40 8.32 2qewA1 ALA 247 HA 0.74 0.04 0.09 -0.75 4.34 4.45 2qewA1 ALA 247 HB3 0.08 0.03 -0.09 -0.04 1.41 1.39 2qewA1 LEU 248 H 0.24 0.23 -0.49 -0.55 8.37 7.80 2qewA1 LEU 248 HA 0.25 0.20 0.91 -0.75 4.35 4.96 2qewA1 LEU 248 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 2qewA1 LEU 248 HB3 0.06 0.09 -0.05 -0.04 1.64 1.70 2qewA1 LEU 248 HG -0.05 -0.06 -0.27 -0.04 1.64 1.21 2qewA1 LEU 248 HD13 -0.77 -0.01 -0.06 -0.04 0.93 0.05 2qewA1 LEU 248 HD23 0.19 0.06 -0.34 -0.04 0.89 0.76 2qewA1 ARG 249 H 0.17 0.40 0.05 -0.55 8.46 8.52 2qewA1 ARG 249 HA 0.08 0.15 0.29 -0.75 4.34 4.11 2qewA1 ARG 249 HB2 -0.02 0.09 0.24 -0.04 1.90 2.17 2qewA1 ARG 249 HB3 -0.21 -0.03 0.00 -0.04 1.80 1.51 2qewA1 ARG 249 HG2 0.02 0.21 -0.24 -0.04 1.67 1.61 2qewA1 ARG 249 HG3 0.08 -0.02 -0.05 -0.04 1.67 1.64 2qewA1 ARG 249 HD2 -0.99 -0.08 -0.09 -0.04 3.22 2.03 2qewA1 ARG 249 HD3 -0.31 0.05 -0.15 -0.04 3.22 2.77 2qewA1 ILE 250 H 0.20 0.65 0.23 -0.55 8.25 8.79 2qewA1 ILE 250 HA 0.05 0.01 0.56 -0.75 4.18 4.04 2qewA1 ILE 250 HB 0.10 0.05 0.18 -0.04 1.89 2.19 2qewA1 ILE 250 HG12 0.20 0.14 0.04 -0.04 1.49 1.83 2qewA1 ILE 250 HG13 -0.02 -0.04 -0.16 -0.04 1.21 0.96 2qewA1 ILE 250 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.61 2qewA1 ILE 250 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.79 2qewA1 ALA 251 H 0.26 0.52 -0.28 -0.55 8.40 8.35 2qewA1 ALA 251 HA -0.06 -0.03 0.25 -0.75 4.34 3.75 2qewA1 ALA 251 HB3 0.03 0.04 -0.13 -0.04 1.41 1.32 2qewA1 SER 252 H 0.07 0.61 -0.32 -0.55 8.46 8.27 2qewA1 SER 252 HA -0.12 -0.04 0.46 -0.75 4.49 4.04 2qewA1 SER 252 HB2 0.39 -0.11 0.15 -0.04 3.95 4.34 2qewA1 SER 252 HB3 0.20 0.19 0.25 -0.04 3.93 4.53 2qewA1 ARG 253 H 0.03 0.41 -0.21 -0.55 8.46 8.13 2qewA1 ARG 253 HA -0.37 0.00 0.46 -0.75 4.34 3.68 2qewA1 ARG 253 HB2 0.05 0.15 0.17 -0.04 1.90 2.23 2qewA1 ARG 253 HB3 -0.07 0.03 0.10 -0.04 1.80 1.82 2qewA1 ARG 253 HG2 -0.22 -0.05 0.00 -0.04 1.67 1.37 2qewA1 ARG 253 HG3 0.01 0.07 0.03 -0.04 1.67 1.73 2qewA1 ARG 253 HD2 -0.11 0.04 -0.11 -0.04 3.22 3.00 2qewA1 ARG 253 HD3 -0.22 -0.04 -0.03 -0.04 3.22 2.89 2qewA1 LEU 254 H -0.18 0.58 -0.04 -0.55 8.37 8.18 2qewA1 LEU 254 HA -0.16 -0.01 0.44 -0.75 4.35 3.86 2qewA1 LEU 254 HB2 -0.19 0.13 0.11 -0.04 1.64 1.64 2qewA1 LEU 254 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 2qewA1 LEU 254 HG -0.06 0.10 -0.05 -0.04 1.64 1.59 2qewA1 LEU 254 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 2qewA1 LEU 254 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 2qewA1 ALA 255 H -0.81 0.73 -0.21 -0.55 8.40 7.56 2qewA1 ALA 255 HA -2.31 -0.05 0.28 -0.75 4.34 1.51 2qewA1 ALA 255 HB3 -1.26 0.09 -0.18 -0.04 1.41 0.02 2qewA1 LYS 256 H -0.53 0.54 -0.13 -0.55 8.42 7.75 2qewA1 LYS 256 HA -1.20 0.03 0.47 -0.75 4.32 2.87 2qewA1 LYS 256 HB2 -0.95 0.03 0.13 -0.04 1.87 1.05 2qewA1 LYS 256 HB3 -0.72 0.13 0.17 -0.04 1.79 1.33 2qewA1 LYS 256 HG2 -0.47 0.01 -0.11 -0.04 1.46 0.84 2qewA1 LYS 256 HG3 -0.55 -0.03 -0.02 -0.04 1.46 0.81 2qewA1 LYS 256 HD2 -1.36 -0.03 -0.05 -0.04 1.69 0.21 2qewA1 LYS 256 HD3 -0.54 0.03 -0.05 -0.04 1.68 1.07 2qewA1 LYS 256 HE2 -0.13 -0.01 -0.06 -0.04 2.99 2.76 2qewA1 LYS 256 HE3 -0.16 -0.07 -0.03 -0.04 2.99 2.70 2qewA1 GLU 257 H -0.36 0.48 -0.19 -0.55 8.60 7.99 2qewA1 GLU 257 HA -0.17 -0.04 0.43 -0.75 4.29 3.76 2qewA1 GLU 257 HB2 -0.14 0.21 0.18 -0.04 2.09 2.29 2qewA1 GLU 257 HB3 -0.09 -0.09 0.03 -0.04 1.99 1.80 2qewA1 GLU 257 HG2 -0.14 -0.11 0.03 -0.04 2.34 2.08 2qewA1 GLU 257 HG3 -0.23 0.23 0.08 -0.04 2.34 2.38 2qewA1 GLU 258 H -0.21 0.33 -0.23 -0.55 8.60 7.94 2qewA1 GLU 258 HA 0.06 0.11 0.57 -0.75 4.29 4.27 2qewA1 GLU 258 HB2 0.34 0.04 -0.00 -0.04 2.09 2.42 2qewA1 GLU 258 HB3 0.33 -0.04 0.06 -0.04 1.99 2.30 2qewA1 GLU 258 HG2 0.09 -0.05 -0.07 -0.04 2.34 2.28 2qewA1 GLU 258 HG3 0.04 -0.02 -0.09 -0.04 2.34 2.22 2qewA1 GLY 259 H -0.03 0.42 -0.06 -0.55 8.43 8.22 2qewA1 GLY 259 HA2 0.22 0.00 0.29 -0.51 4.01 4.02 2qewA1 GLY 259 HA3 0.15 0.07 0.61 -0.51 4.01 4.32 2qewA1 TRP 260 H -0.09 0.28 0.12 -0.55 7.97 7.74 2qewA1 TRP 260 HA -0.01 0.15 0.95 -0.75 4.62 4.96 2qewA1 TRP 260 HB2 -0.03 0.16 0.19 -0.04 3.23 3.51 2qewA1 TRP 260 HB3 -0.02 0.00 -0.07 -0.04 3.23 3.11 2qewA1 TRP 260 HD1 -0.03 0.06 -0.34 -0.04 7.22 6.87 2qewA1 TRP 260 HE1 -0.10 -0.00 -0.19 -0.04 10.20 9.86 2qewA1 TRP 260 HE3 -0.09 0.10 -0.15 -0.04 7.59 7.41 2qewA1 TRP 260 HZ2 -0.33 -0.05 -0.16 -0.04 7.44 6.86 2qewA1 TRP 260 HZ3 -1.10 -0.02 -0.09 -0.04 7.13 5.88 2qewA1 TRP 260 HH2 -1.53 -0.05 -0.09 -0.04 7.19 5.47 2qewA1 LEU 261 H 0.44 0.74 0.34 -0.55 8.37 9.34 2qewA1 LEU 261 HA -0.02 0.14 0.94 -0.75 4.35 4.65 2qewA1 LEU 261 HB2 0.02 -0.04 0.05 -0.04 1.64 1.63 2qewA1 LEU 261 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.51 2qewA1 LEU 261 HG -0.21 0.00 -0.45 -0.04 1.64 0.94 2qewA1 LEU 261 HD13 -0.68 -0.02 -0.12 -0.04 0.93 0.07 2qewA1 LEU 261 HD23 -0.65 0.03 -0.12 -0.04 0.89 0.11 2qewA1 ALA 262 H 0.05 0.20 0.12 -0.55 8.40 8.23 2qewA1 ALA 262 HA 0.42 0.24 1.04 -0.75 4.34 5.29 2qewA1 ALA 262 HB3 -0.10 0.04 -0.05 -0.04 1.41 1.26 2qewA1 GLU 263 H 0.47 0.72 0.36 -0.55 8.60 9.60 2qewA1 GLU 263 HA 0.41 0.18 0.95 -0.75 4.29 5.08 2qewA1 GLU 263 HB2 0.38 0.02 -0.05 -0.04 2.09 2.39 2qewA1 GLU 263 HB3 0.48 0.00 -0.11 -0.04 1.99 2.33 2qewA1 GLU 263 HG2 0.40 -0.07 -0.50 -0.04 2.34 2.13 2qewA1 GLU 263 HG3 0.64 -0.01 -0.19 -0.04 2.34 2.74 2qewA1 HIS 264 H 0.38 0.21 0.09 -0.55 8.41 8.53 2qewA1 HIS 264 HA 0.07 0.17 0.73 -0.75 4.63 4.85 2qewA1 HIS 264 HB2 0.08 -0.06 0.10 -0.04 3.26 3.34 2qewA1 HIS 264 HB3 0.15 0.08 0.21 -0.04 3.20 3.59 2qewA1 HIS 264 HD2 -0.04 0.25 0.05 -0.04 6.97 7.19 2qewA1 HIS 264 HE1 0.24 -0.14 0.06 -0.04 7.75 7.87 2qewA1 MET 265 H 0.19 0.29 -0.04 -0.55 8.47 8.36 2qewA1 MET 265 HA -0.03 0.35 0.94 -0.75 4.52 5.02 2qewA1 MET 265 HB2 0.17 -0.05 -0.19 -0.04 2.15 2.04 2qewA1 MET 265 HB3 0.06 0.02 -0.18 -0.04 2.03 1.89 2qewA1 MET 265 HG2 0.08 -0.02 -0.57 -0.04 2.63 2.09 2qewA1 MET 265 HG3 0.25 -0.09 -0.67 -0.04 2.56 2.01 2qewA1 MET 265 HE3 0.55 -0.00 -0.16 -0.04 2.10 2.45 2qewA1 LEU 266 H -0.08 0.48 0.17 -0.55 8.37 8.38 2qewA1 LEU 266 HA 0.06 -0.09 0.28 -0.75 4.35 3.85 2qewA1 LEU 266 HB2 0.04 0.16 0.13 -0.04 1.64 1.93 2qewA1 LEU 266 HB3 0.00 -0.00 -0.03 -0.04 1.64 1.57 2qewA1 LEU 266 HG -0.12 -0.02 0.09 -0.04 1.64 1.54 2qewA1 LEU 266 HD13 0.04 0.01 -0.43 -0.04 0.93 0.50 2qewA1 LEU 266 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 2qewA1 ILE 267 H 0.10 0.46 0.22 -0.55 8.25 8.48 2qewA1 ILE 267 HA 0.11 0.32 0.88 -0.75 4.18 4.74 2qewA1 ILE 267 HB 0.14 -0.18 0.08 -0.04 1.89 1.89 2qewA1 ILE 267 HG12 0.10 0.04 -0.20 -0.04 1.49 1.40 2qewA1 ILE 267 HG13 0.10 -0.02 -0.64 -0.04 1.21 0.61 2qewA1 ILE 267 HG23 0.16 0.01 -0.16 -0.04 0.93 0.90 2qewA1 ILE 267 HD13 0.08 -0.01 -0.27 -0.04 0.88 0.64 2qewA1 LEU 268 H 0.14 0.71 0.34 -0.55 8.37 9.01 2qewA1 LEU 268 HA 0.14 0.11 1.09 -0.75 4.35 4.94 2qewA1 LEU 268 HB2 0.08 0.17 0.15 -0.04 1.64 1.99 2qewA1 LEU 268 HB3 0.08 -0.03 -0.05 -0.04 1.64 1.60 2qewA1 LEU 268 HG 0.10 -0.01 -0.06 -0.04 1.64 1.63 2qewA1 LEU 268 HD13 0.09 -0.02 -0.31 -0.04 0.93 0.65 2qewA1 LEU 268 HD23 0.09 0.00 -0.22 -0.04 0.89 0.72 2qewA1 GLY 269 H 0.06 0.74 0.37 -0.55 8.43 9.05 2qewA1 GLY 269 HA2 -0.43 0.24 1.01 -0.51 4.01 4.31 2qewA1 GLY 269 HA3 -0.41 -0.05 0.32 -0.51 4.01 3.37 2qewA1 ILE 270 H -0.05 0.80 0.38 -0.55 8.25 8.82 2qewA1 ILE 270 HA 0.11 0.38 1.19 -0.75 4.18 5.10 2qewA1 ILE 270 HB 0.17 -0.02 -0.06 -0.04 1.89 1.94 2qewA1 ILE 270 HG12 0.58 -0.05 -0.28 -0.04 1.49 1.69 2qewA1 ILE 270 HG13 0.37 0.17 0.03 -0.04 1.21 1.73 2qewA1 ILE 270 HG23 0.33 -0.00 -0.00 -0.04 0.93 1.21 2qewA1 ILE 270 HD13 0.18 -0.02 -0.15 -0.04 0.88 0.85 2qewA1 THR 271 H 0.09 0.70 0.38 -0.55 8.28 8.91 2qewA1 THR 271 HA 0.01 0.32 1.13 -0.75 4.39 5.09 2qewA1 THR 271 HB -0.05 -0.04 0.08 -0.04 4.32 4.28 2qewA1 THR 271 HG23 -0.10 0.04 -0.19 -0.04 1.22 0.93 2qewA1 ASN 272 H -0.41 0.52 0.33 -0.55 8.53 8.42 2qewA1 ASN 272 HA -1.95 0.23 0.86 -0.75 4.76 3.14 2qewA1 ASN 272 HB2 -1.89 0.04 0.15 -0.04 2.88 1.14 2qewA1 ASN 272 HB3 -1.97 0.05 0.03 -0.04 2.79 0.85 2qewA1 ASN 272 HD21 -0.14 0.02 -0.04 -0.04 7.03 6.83 2qewA1 ASN 272 HD22 -0.56 0.06 -0.02 -0.04 7.74 7.17 2qewA1 PRO 273 HA -0.32 0.21 0.60 -0.51 4.44 4.43 2qewA1 PRO 273 HB2 -0.22 -0.03 -0.01 -0.04 2.28 1.98 2qewA1 PRO 273 HB3 -0.19 0.01 0.13 -0.04 2.02 1.93 2qewA1 PRO 273 HG2 -0.22 0.00 0.03 -0.04 2.03 1.81 2qewA1 PRO 273 HG3 -0.52 0.13 -0.04 -0.04 2.03 1.56 2qewA1 PRO 273 HD2 -0.88 0.03 0.15 -0.04 3.68 2.95 2qewA1 PRO 273 HD3 -2.72 0.12 0.13 -0.04 3.65 1.14 2qewA1 GLU 274 H -0.36 0.03 -0.40 -0.55 8.60 7.32 2qewA1 GLU 274 HA -0.11 0.19 0.73 -0.75 4.29 4.35 2qewA1 GLU 274 HB2 -0.11 -0.03 -0.01 -0.04 2.09 1.90 2qewA1 GLU 274 HB3 -0.06 0.03 0.12 -0.04 1.99 2.04 2qewA1 GLU 274 HG2 -0.16 -0.05 -0.07 -0.04 2.34 2.02 2qewA1 GLU 274 HG3 -0.06 0.02 -0.02 -0.04 2.34 2.24 2qewA1 GLY 275 H -0.20 0.42 -0.28 -0.55 8.43 7.82 2qewA1 GLY 275 HA2 -0.10 0.07 0.24 -0.51 4.01 3.72 2qewA1 GLY 275 HA3 -0.06 0.06 0.38 -0.51 4.01 3.87 2qewA1 LYS 276 H -0.12 -0.01 -0.09 -0.55 8.42 7.64 2qewA1 LYS 276 HA 0.05 0.21 0.91 -0.75 4.32 4.73 2qewA1 LYS 276 HB2 0.12 -0.12 0.01 -0.04 1.87 1.83 2qewA1 LYS 276 HB3 0.29 0.07 -0.09 -0.04 1.79 2.03 2qewA1 LYS 276 HG2 0.09 0.02 -0.04 -0.04 1.46 1.49 2qewA1 LYS 276 HG3 0.05 0.07 -0.03 -0.04 1.46 1.51 2qewA1 LYS 276 HD2 -0.01 0.09 -0.47 -0.04 1.69 1.26 2qewA1 LYS 276 HD3 0.03 -0.08 -0.12 -0.04 1.68 1.47 2qewA1 LYS 276 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 2qewA1 LYS 276 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 2qewA1 LYS 277 H 0.08 0.23 0.18 -0.55 8.42 8.35 2qewA1 LYS 277 HA 0.15 0.37 1.14 -0.75 4.32 5.22 2qewA1 LYS 277 HB2 0.01 -0.03 -0.14 -0.04 1.87 1.67 2qewA1 LYS 277 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 2qewA1 LYS 277 HG2 -0.27 -0.01 -0.27 -0.04 1.46 0.87 2qewA1 LYS 277 HG3 -0.10 0.06 -0.27 -0.04 1.46 1.11 2qewA1 LYS 277 HD2 -0.03 0.00 -0.15 -0.04 1.69 1.47 2qewA1 LYS 277 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.51 2qewA1 LYS 277 HE2 -0.56 -0.01 -0.14 -0.04 2.99 2.24 2qewA1 LYS 277 HE3 -0.17 0.02 -0.22 -0.04 2.99 2.58 2qewA1 LYS 278 H 0.11 0.71 0.39 -0.55 8.42 9.07 2qewA1 LYS 278 HA -0.00 0.17 0.85 -0.75 4.32 4.58 2qewA1 LYS 278 HB2 -0.18 -0.03 0.03 -0.04 1.87 1.65 2qewA1 LYS 278 HB3 -0.12 0.04 0.02 -0.04 1.79 1.68 2qewA1 LYS 278 HG2 -0.22 0.09 -0.03 -0.04 1.46 1.26 2qewA1 LYS 278 HG3 -0.51 -0.09 -0.43 -0.04 1.46 0.39 2qewA1 LYS 278 HD2 -1.60 -0.06 -0.06 -0.04 1.69 -0.08 2qewA1 LYS 278 HD3 -0.41 0.02 -0.05 -0.04 1.68 1.19 2qewA1 LYS 278 HE2 -0.71 -0.07 -0.10 -0.04 2.99 2.07 2qewA1 LYS 278 HE3 -0.41 0.05 -0.09 -0.04 2.99 2.49 2qewA1 TYR 279 H 0.20 0.29 0.25 -0.55 8.29 8.49 2qewA1 TYR 279 HA 0.08 0.30 1.22 -0.75 4.56 5.40 2qewA1 TYR 279 HB2 0.04 0.29 0.01 -0.04 3.06 3.36 2qewA1 TYR 279 HB3 0.06 0.01 -0.09 -0.04 2.98 2.92 2qewA1 TYR 279 HD2 0.06 0.06 -0.18 -0.04 7.15 7.05 2qewA1 TYR 279 HE2 0.07 -0.02 -0.14 -0.04 6.85 6.71 2qewA1 LEU 280 H 0.16 0.66 0.38 -0.55 8.37 9.03 2qewA1 LEU 280 HA 0.12 0.13 1.03 -0.75 4.35 4.88 2qewA1 LEU 280 HB2 0.10 -0.04 -0.06 -0.04 1.64 1.59 2qewA1 LEU 280 HB3 0.10 0.07 -0.05 -0.04 1.64 1.72 2qewA1 LEU 280 HG 0.10 -0.02 -0.35 -0.04 1.64 1.33 2qewA1 LEU 280 HD13 0.10 -0.00 -0.16 -0.04 0.93 0.83 2qewA1 LEU 280 HD23 0.10 0.02 -0.18 -0.04 0.89 0.79 2qewA1 ALA 281 H 0.09 0.60 0.38 -0.55 8.40 8.92 2qewA1 ALA 281 HA 0.06 0.36 0.96 -0.75 4.34 4.96 2qewA1 ALA 281 HB3 0.09 -0.01 0.01 -0.04 1.41 1.46 2qewA1 ALA 282 H -0.06 0.46 0.16 -0.55 8.40 8.41 2qewA1 ALA 282 HA -0.25 0.22 0.88 -0.75 4.34 4.43 2qewA1 ALA 282 HB3 -0.48 -0.01 -0.14 -0.04 1.41 0.73 2qewA1 ALA 283 H -0.26 0.61 0.28 -0.55 8.40 8.49 2qewA1 ALA 283 HA -0.17 0.32 1.07 -0.75 4.34 4.80 2qewA1 ALA 283 HB3 0.24 -0.01 -0.02 -0.04 1.41 1.58 2qewA1 PHE 284 H -0.16 0.26 0.16 -0.55 8.34 8.05 2qewA1 PHE 284 HA -0.02 0.23 0.88 -0.75 4.62 4.96 2qewA1 PHE 284 HB2 -0.00 -0.13 -0.05 -0.04 3.15 2.93 2qewA1 PHE 284 HB3 0.01 0.05 -0.08 -0.04 3.06 2.99 2qewA1 PHE 284 HD2 0.01 -0.03 -0.21 -0.04 7.28 7.01 2qewA1 PHE 284 HE2 0.01 0.03 -0.39 -0.04 7.38 6.99 2qewA1 PHE 284 HZ 0.07 -0.01 -0.22 -0.04 7.32 7.11 2qewA1 PRO 285 HA 0.12 0.09 0.58 -0.51 4.44 4.72 2qewA1 PRO 285 HB2 0.01 0.09 -0.07 -0.04 2.28 2.26 2qewA1 PRO 285 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 2qewA1 PRO 285 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 2qewA1 PRO 285 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 2qewA1 PRO 285 HD2 0.07 -0.02 0.05 -0.04 3.68 3.74 2qewA1 PRO 285 HD3 0.14 0.31 0.22 -0.04 3.65 4.28 2qewA1 SER 286 H 0.07 0.09 0.12 -0.55 8.46 8.20 2qewA1 SER 286 HA 0.08 -0.01 0.38 -0.75 4.49 4.19 2qewA1 SER 286 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 2qewA1 SER 286 HB3 0.08 0.03 0.14 -0.04 3.93 4.14 2qewA1 ALA 287 H 0.02 0.07 0.20 -0.55 8.40 8.13 2qewA1 ALA 287 HA -0.02 -0.05 0.37 -0.75 4.34 3.89 2qewA1 ALA 287 HB3 -0.07 0.07 0.04 -0.04 1.41 1.40 2qewA1 CYS 288 H 0.05 0.04 -0.08 -0.55 8.50 7.96 2qewA1 CYS 288 HA -0.15 0.25 0.84 -0.75 4.58 4.77 2qewA1 CYS 288 HB2 0.05 0.14 -0.12 -0.04 2.97 3.00 2qewA1 CYS 288 HB3 -0.17 -0.06 -0.01 -0.04 2.97 2.70 2qewA1 GLY 289 H 0.12 0.00 -0.01 -0.55 8.43 7.99 2qewA1 GLY 289 HA2 0.15 0.02 0.24 -0.51 4.01 3.91 2qewA1 GLY 289 HA3 0.23 0.20 0.45 -0.51 4.01 4.38 2qewA1 LYS 290 H 0.22 0.03 -0.01 -0.55 8.42 8.10 2qewA1 LYS 290 HA 0.49 0.16 0.32 -0.75 4.32 4.53 2qewA1 LYS 290 HB2 0.25 0.04 0.06 -0.04 1.87 2.17 2qewA1 LYS 290 HB3 0.11 -0.06 0.14 -0.04 1.79 1.95 2qewA1 LYS 290 HG2 0.03 0.03 -0.10 -0.04 1.46 1.38 2qewA1 LYS 290 HG3 -0.05 0.00 -0.01 -0.04 1.46 1.36 2qewA1 LYS 290 HD2 -0.13 0.07 0.08 -0.04 1.69 1.67 2qewA1 LYS 290 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.61 2qewA1 LYS 290 HE2 -0.04 0.04 -0.29 -0.04 2.99 2.66 2qewA1 LYS 290 HE3 -0.18 0.04 -0.01 -0.04 2.99 2.79 2qewA1 THR 291 H 0.08 0.08 0.01 -0.55 8.28 7.90 2qewA1 THR 291 HA 0.00 0.12 0.42 -0.75 4.39 4.17 2qewA1 THR 291 HB 0.02 -0.00 -0.01 -0.04 4.32 4.29 2qewA1 THR 291 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.04 2qewA1 ASN 292 H 0.09 -0.05 -0.53 -0.55 8.53 7.49 2qewA1 ASN 292 HA 0.02 0.09 0.36 -0.75 4.76 4.48 2qewA1 ASN 292 HB2 0.10 0.05 0.04 -0.04 2.88 3.02 2qewA1 ASN 292 HB3 0.07 0.07 0.01 -0.04 2.79 2.91 2qewA1 ASN 292 HD21 0.12 0.04 -0.05 -0.04 7.03 7.10 2qewA1 ASN 292 HD22 0.15 -0.01 -0.00 -0.04 7.74 7.84 2qewA1 LEU 293 H 0.16 0.49 -0.18 -0.55 8.37 8.30 2qewA1 LEU 293 HA 0.06 0.02 0.48 -0.75 4.35 4.16 2qewA1 LEU 293 HB2 0.36 0.01 0.04 -0.04 1.64 2.01 2qewA1 LEU 293 HB3 0.30 0.11 0.07 -0.04 1.64 2.08 2qewA1 LEU 293 HG 0.17 0.02 -0.29 -0.04 1.64 1.51 2qewA1 LEU 293 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.96 2qewA1 LEU 293 HD23 0.47 -0.01 -0.16 -0.04 0.89 1.15 2qewA1 ALA 294 H 0.07 0.38 -0.18 -0.55 8.40 8.12 2qewA1 ALA 294 HA 0.05 0.04 0.25 -0.75 4.34 3.93 2qewA1 ALA 294 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 2qewA1 MET 295 H -0.02 0.30 -0.47 -0.55 8.47 7.74 2qewA1 MET 295 HA -0.04 0.21 0.71 -0.75 4.52 4.65 2qewA1 MET 295 HB2 -0.08 0.01 -0.02 -0.04 2.15 2.02 2qewA1 MET 295 HB3 -0.09 -0.11 0.05 -0.04 2.03 1.84 2qewA1 MET 295 HG2 -0.19 0.05 -0.26 -0.04 2.63 2.18 2qewA1 MET 295 HG3 -0.21 0.03 -0.21 -0.04 2.56 2.13 2qewA1 MET 295 HE3 -1.02 -0.00 -0.13 -0.04 2.10 0.91 2qewA1 MET 296 H 0.01 0.31 -0.48 -0.55 8.47 7.76 2qewA1 MET 296 HA -0.02 0.02 0.25 -0.75 4.52 4.01 2qewA1 MET 296 HB2 -0.03 -0.11 -0.06 -0.04 2.15 1.91 2qewA1 MET 296 HB3 0.00 0.14 0.13 -0.04 2.03 2.26 2qewA1 MET 296 HG2 0.02 0.09 -0.07 -0.04 2.63 2.63 2qewA1 MET 296 HG3 0.00 -0.01 -0.40 -0.04 2.56 2.11 2qewA1 MET 296 HE3 -0.09 -0.02 -0.23 -0.04 2.10 1.73 2qewA1 ASN 297 H -0.03 0.11 0.10 -0.55 8.53 8.16 2qewA1 ASN 297 HA -0.01 0.22 0.82 -0.75 4.76 5.04 2qewA1 ASN 297 HB2 -0.03 -0.02 0.13 -0.04 2.88 2.91 2qewA1 ASN 297 HB3 -0.04 -0.07 0.23 -0.04 2.79 2.87 2qewA1 ASN 297 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.95 2qewA1 ASN 297 HD22 -0.04 -0.05 0.02 -0.04 7.74 7.64 2qewA1 PRO 298 HA -0.04 0.02 0.41 -0.51 4.44 4.31 2qewA1 PRO 298 HB2 0.06 0.06 -0.06 -0.04 2.28 2.30 2qewA1 PRO 298 HB3 0.02 -0.04 -0.02 -0.04 2.02 1.94 2qewA1 PRO 298 HG2 0.08 0.20 0.04 -0.04 2.03 2.31 2qewA1 PRO 298 HG3 0.11 -0.07 -0.22 -0.04 2.03 1.80 2qewA1 PRO 298 HD2 0.02 0.11 0.23 -0.04 3.68 4.01 2qewA1 PRO 298 HD3 0.03 0.28 -0.05 -0.04 3.65 3.87 2qewA1 THR 299 H -0.06 0.28 0.20 -0.55 8.28 8.14 2qewA1 THR 299 HA -0.02 0.18 0.66 -0.75 4.39 4.45 2qewA1 THR 299 HB -0.05 0.01 0.01 -0.04 4.32 4.25 2qewA1 THR 299 HG23 -0.07 -0.01 -0.06 -0.04 1.22 1.04 2qewA1 LEU 300 H -0.05 -0.03 -0.10 -0.55 8.37 7.65 2qewA1 LEU 300 HA 0.03 0.14 0.54 -0.75 4.35 4.31 2qewA1 LEU 300 HB2 -0.21 -0.05 0.01 -0.04 1.64 1.35 2qewA1 LEU 300 HB3 0.11 0.11 -0.04 -0.04 1.64 1.78 2qewA1 LEU 300 HG -0.16 -0.12 -0.06 -0.04 1.64 1.26 2qewA1 LEU 300 HD13 -0.47 0.01 -0.11 -0.04 0.93 0.32 2qewA1 LEU 300 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 2qewA1 PRO 301 HA 0.08 0.07 0.46 -0.51 4.44 4.54 2qewA1 PRO 301 HB2 0.06 -0.00 0.02 -0.04 2.28 2.32 2qewA1 PRO 301 HB3 0.04 0.02 0.09 -0.04 2.02 2.12 2qewA1 PRO 301 HG2 0.04 -0.01 0.09 -0.04 2.03 2.11 2qewA1 PRO 301 HG3 0.04 0.09 0.10 -0.04 2.03 2.22 2qewA1 PRO 301 HD2 0.10 0.03 0.20 -0.04 3.68 3.98 2qewA1 PRO 301 HD3 0.05 0.24 0.31 -0.04 3.65 4.21 2qewA1 GLY 302 H 0.04 0.17 0.15 -0.55 8.43 8.24 2qewA1 GLY 302 HA2 -0.06 0.00 0.29 -0.51 4.01 3.74 2qewA1 GLY 302 HA3 -0.10 0.05 0.42 -0.51 4.01 3.87 2qewA1 TRP 303 H 0.25 0.29 -0.40 -0.55 7.97 7.57 2qewA1 TRP 303 HA -0.07 0.33 0.94 -0.75 4.62 5.07 2qewA1 TRP 303 HB2 -0.04 0.11 -0.01 -0.04 3.23 3.25 2qewA1 TRP 303 HB3 -0.04 -0.03 -0.05 -0.04 3.23 3.07 2qewA1 TRP 303 HD1 -0.04 0.15 -0.35 -0.04 7.22 6.94 2qewA1 TRP 303 HE1 -0.06 -0.03 -0.04 -0.04 10.20 10.03 2qewA1 TRP 303 HE3 -0.11 0.09 -0.13 -0.04 7.59 7.40 2qewA1 TRP 303 HZ2 -0.14 -0.01 0.01 -0.04 7.44 7.25 2qewA1 TRP 303 HZ3 -0.38 0.02 -0.20 -0.04 7.13 6.52 2qewA1 TRP 303 HH2 -0.49 0.01 -0.00 -0.04 7.19 6.67 2qewA1 LYS 304 H 0.13 0.58 0.32 -0.55 8.42 8.89 2qewA1 LYS 304 HA 0.08 0.17 0.85 -0.75 4.32 4.67 2qewA1 LYS 304 HB2 0.01 0.01 -0.16 -0.04 1.87 1.69 2qewA1 LYS 304 HB3 0.01 -0.08 0.05 -0.04 1.79 1.73 2qewA1 LYS 304 HG2 0.03 0.01 -0.28 -0.04 1.46 1.17 2qewA1 LYS 304 HG3 0.03 0.05 0.05 -0.04 1.46 1.55 2qewA1 LYS 304 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 2qewA1 LYS 304 HD3 0.01 -0.05 -0.10 -0.04 1.68 1.50 2qewA1 LYS 304 HE2 0.02 0.04 -0.07 -0.04 2.99 2.94 2qewA1 LYS 304 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 2qewA1 VAL 305 H 0.06 0.26 0.20 -0.55 8.24 8.21 2qewA1 VAL 305 HA 0.07 0.26 1.08 -0.75 4.13 4.79 2qewA1 VAL 305 HB 0.04 0.20 0.09 -0.04 2.12 2.41 2qewA1 VAL 305 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 2qewA1 VAL 305 HG23 0.08 -0.05 -0.15 -0.04 0.95 0.79 2qewA1 GLU 306 H 0.04 0.69 0.41 -0.55 8.60 9.20 2qewA1 GLU 306 HA 0.03 0.28 0.92 -0.75 4.29 4.78 2qewA1 GLU 306 HB2 0.04 -0.12 0.05 -0.04 2.09 2.02 2qewA1 GLU 306 HB3 0.07 0.02 -0.07 -0.04 1.99 1.97 2qewA1 GLU 306 HG2 0.04 0.12 -0.07 -0.04 2.34 2.38 2qewA1 GLU 306 HG3 0.03 -0.08 -0.50 -0.04 2.34 1.74 2qewA1 CYS 307 H 0.04 0.61 0.25 -0.55 8.50 8.86 2qewA1 CYS 307 HA 0.09 0.19 0.88 -0.75 4.58 4.98 2qewA1 CYS 307 HB2 -0.01 0.19 -0.08 -0.04 2.97 3.02 2qewA1 CYS 307 HB3 0.02 -0.08 -0.01 -0.04 2.97 2.86 2qewA1 VAL 308 H 0.17 0.56 0.40 -0.55 8.24 8.82 2qewA1 VAL 308 HA 0.30 0.07 0.91 -0.75 4.13 4.65 2qewA1 VAL 308 HB 0.20 0.03 0.03 -0.04 2.12 2.33 2qewA1 VAL 308 HG13 0.16 0.01 -0.06 -0.04 0.97 1.04 2qewA1 VAL 308 HG23 0.31 -0.02 -0.19 -0.04 0.95 1.00 2qewA1 GLY 309 H 0.16 0.54 0.42 -0.55 8.43 9.00 2qewA1 GLY 309 HA2 0.25 0.13 0.53 -0.51 4.01 4.42 2qewA1 GLY 309 HA3 0.15 0.09 0.42 -0.51 4.01 4.16 2qewA1 ASP 310 H 0.27 0.17 0.15 -0.55 8.40 8.44 2qewA1 ASP 310 HA 0.07 0.23 0.99 -0.75 4.63 5.18 2qewA1 ASP 310 HB2 -0.01 -0.05 0.09 -0.04 2.71 2.70 2qewA1 ASP 310 HB3 -0.06 0.04 -0.10 -0.04 2.70 2.54 2qewA1 ASP 311 H 0.11 0.03 0.00 -0.55 8.40 8.00 2qewA1 ASP 311 HA 0.08 0.19 0.81 -0.75 4.63 4.96 2qewA1 ASP 311 HB2 0.12 -0.07 -0.27 -0.04 2.71 2.44 2qewA1 ASP 311 HB3 0.09 0.00 0.03 -0.04 2.70 2.78 2qewA1 ILE 312 H 0.07 -0.01 0.21 -0.55 8.25 7.97 2qewA1 ILE 312 HA 0.17 0.28 1.12 -0.75 4.18 4.99 2qewA1 ILE 312 HB -0.07 -0.11 0.08 -0.04 1.89 1.75 2qewA1 ILE 312 HG12 0.02 -0.19 -0.10 -0.04 1.49 1.18 2qewA1 ILE 312 HG13 -0.01 0.05 -0.06 -0.04 1.21 1.14 2qewA1 ILE 312 HG23 0.17 0.02 -0.11 -0.04 0.93 0.97 2qewA1 ILE 312 HD13 0.02 0.07 -0.22 -0.04 0.88 0.71 2qewA1 ALA 313 H 0.26 0.60 0.39 -0.55 8.40 9.09 2qewA1 ALA 313 HA 0.12 0.25 0.92 -0.75 4.34 4.88 2qewA1 ALA 313 HB3 0.18 -0.01 -0.12 -0.04 1.41 1.42 2qewA1 TRP 314 H 0.25 0.67 0.32 -0.55 7.97 8.66 2qewA1 TRP 314 HA 0.34 0.28 1.11 -0.75 4.62 5.59 2qewA1 TRP 314 HB2 0.01 -0.03 0.16 -0.04 3.23 3.33 2qewA1 TRP 314 HB3 -0.03 0.06 0.03 -0.04 3.23 3.24 2qewA1 TRP 314 HD1 0.27 0.07 -0.24 -0.04 7.22 7.28 2qewA1 TRP 314 HE1 0.21 0.53 0.11 -0.04 10.20 11.01 2qewA1 TRP 314 HE3 -0.17 0.23 -0.02 -0.04 7.59 7.58 2qewA1 TRP 314 HZ2 0.13 -0.09 -0.18 -0.04 7.44 7.26 2qewA1 TRP 314 HZ3 -0.02 -0.00 0.03 -0.04 7.13 7.09 2qewA1 TRP 314 HH2 -0.09 -0.09 -0.07 -0.04 7.19 6.89 2qewA1 MET 315 H 0.42 0.76 0.35 -0.55 8.47 9.45 2qewA1 MET 315 HA 0.06 0.40 1.08 -0.75 4.52 5.30 2qewA1 MET 315 HB2 0.02 -0.05 -0.06 -0.04 2.15 2.01 2qewA1 MET 315 HB3 -0.06 0.01 -0.23 -0.04 2.03 1.71 2qewA1 MET 315 HG2 0.12 0.01 -0.48 -0.04 2.63 2.24 2qewA1 MET 315 HG3 0.21 0.04 -0.38 -0.04 2.56 2.40 2qewA1 MET 315 HE3 0.18 -0.01 -0.17 -0.04 2.10 2.06 2qewA1 LYS 316 H -0.07 0.71 0.26 -0.55 8.42 8.76 2qewA1 LYS 316 HA 0.05 0.09 0.86 -0.75 4.32 4.56 2qewA1 LYS 316 HB2 -0.04 -0.01 -0.23 -0.04 1.87 1.54 2qewA1 LYS 316 HB3 -0.08 -0.01 -0.01 -0.04 1.79 1.65 2qewA1 LYS 316 HG2 0.04 0.17 -0.29 -0.04 1.46 1.34 2qewA1 LYS 316 HG3 0.14 0.08 -0.05 -0.04 1.46 1.58 2qewA1 LYS 316 HD2 -0.12 -0.07 -0.13 -0.04 1.69 1.33 2qewA1 LYS 316 HD3 -0.02 0.00 -0.10 -0.04 1.68 1.53 2qewA1 LYS 316 HE2 -0.03 0.04 -0.17 -0.04 2.99 2.79 2qewA1 LYS 316 HE3 -0.61 -0.04 -0.15 -0.04 2.99 2.15 2qewA1 PHE 317 H 0.06 0.19 0.13 -0.55 8.34 8.17 2qewA1 PHE 317 HA -0.04 0.16 0.50 -0.75 4.62 4.48 2qewA1 PHE 317 HB2 -0.06 0.03 0.14 -0.04 3.15 3.22 2qewA1 PHE 317 HB3 -0.07 0.06 -0.09 -0.04 3.06 2.92 2qewA1 PHE 317 HD2 -0.11 0.08 -0.19 -0.04 7.28 7.03 2qewA1 PHE 317 HE2 -0.22 0.16 -0.09 -0.04 7.38 7.19 2qewA1 PHE 317 HZ -0.40 -0.04 -0.11 -0.04 7.32 6.73 2qewA1 ASP 318 H 0.07 0.49 0.28 -0.55 8.40 8.70 2qewA1 ASP 318 HA 0.03 0.23 0.69 -0.75 4.63 4.83 2qewA1 ASP 318 HB2 -0.00 -0.11 0.21 -0.04 2.71 2.77 2qewA1 ASP 318 HB3 -0.01 0.17 0.12 -0.04 2.70 2.94 2qewA1 ALA 319 H 0.00 0.15 0.15 -0.55 8.40 8.16 2qewA1 ALA 319 HA 0.00 0.16 0.36 -0.75 4.34 4.11 2qewA1 ALA 319 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 2qewA1 GLN 320 H 0.01 -0.02 -0.34 -0.55 8.47 7.57 2qewA1 GLN 320 HA -0.00 0.16 0.60 -0.75 4.36 4.36 2qewA1 GLN 320 HB2 0.01 -0.07 -0.00 -0.04 2.15 2.05 2qewA1 GLN 320 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2qewA1 GLN 320 HG2 -0.00 -0.08 0.01 -0.04 2.40 2.28 2qewA1 GLN 320 HG3 -0.00 0.02 0.00 -0.04 2.39 2.38 2qewA1 GLN 320 HE21 -0.01 0.02 -0.08 -0.04 6.97 6.86 2qewA1 GLN 320 HE22 -0.01 -0.06 -0.09 -0.04 7.69 7.49 2qewA1 GLY 321 H 0.04 0.45 -0.36 -0.55 8.43 8.00 2qewA1 GLY 321 HA2 0.02 0.07 0.07 -0.51 4.01 3.66 2qewA1 GLY 321 HA3 -0.01 0.46 0.56 -0.51 4.01 4.51 2qewA1 ASN 322 H 0.06 -0.06 -0.21 -0.55 8.53 7.77 2qewA1 ASN 322 HA 0.09 0.20 0.66 -0.75 4.76 4.96 2qewA1 ASN 322 HB2 0.01 -0.08 0.01 -0.04 2.88 2.78 2qewA1 ASN 322 HB3 0.01 0.05 -0.06 -0.04 2.79 2.75 2qewA1 ASN 322 HD21 0.01 0.05 -0.07 -0.04 7.03 6.99 2qewA1 ASN 322 HD22 0.01 -0.11 -0.04 -0.04 7.74 7.56 2qewA1 LEU 323 H -0.02 0.30 0.17 -0.55 8.37 8.27 2qewA1 LEU 323 HA -0.50 0.09 0.49 -0.75 4.35 3.68 2qewA1 LEU 323 HB2 -0.85 0.10 0.08 -0.04 1.64 0.92 2qewA1 LEU 323 HB3 -0.20 0.08 0.25 -0.04 1.64 1.73 2qewA1 LEU 323 HG -0.26 -0.03 -0.27 -0.04 1.64 1.03 2qewA1 LEU 323 HD13 -0.97 -0.00 -0.29 -0.04 0.93 -0.37 2qewA1 LEU 323 HD23 -0.17 -0.00 -0.09 -0.04 0.89 0.59 2qewA1 ARG 324 H -0.13 0.63 0.20 -0.55 8.46 8.60 2qewA1 ARG 324 HA -0.08 0.13 0.41 -0.75 4.34 4.04 2qewA1 ARG 324 HB2 -0.07 0.07 0.17 -0.04 1.90 2.03 2qewA1 ARG 324 HB3 -0.07 0.20 -0.02 -0.04 1.80 1.87 2qewA1 ARG 324 HG2 -0.05 -0.15 -0.32 -0.04 1.67 1.12 2qewA1 ARG 324 HG3 -0.04 -0.08 -0.01 -0.04 1.67 1.50 2qewA1 ARG 324 HD2 -0.05 0.12 -0.11 -0.04 3.22 3.13 2qewA1 ARG 324 HD3 -0.08 0.01 -0.48 -0.04 3.22 2.63 2qewA1 ALA 325 H -0.08 0.48 0.34 -0.55 8.40 8.59 2qewA1 ALA 325 HA 0.02 0.40 1.12 -0.75 4.34 5.13 2qewA1 ALA 325 HB3 0.03 -0.02 -0.09 -0.04 1.41 1.29 2qewA1 ILE 326 H 0.06 0.71 0.36 -0.55 8.25 8.83 2qewA1 ILE 326 HA -0.04 0.16 0.91 -0.75 4.18 4.45 2qewA1 ILE 326 HB -0.10 0.09 -0.05 -0.04 1.89 1.79 2qewA1 ILE 326 HG12 0.02 0.05 -0.06 -0.04 1.49 1.46 2qewA1 ILE 326 HG13 0.03 -0.10 -0.02 -0.04 1.21 1.07 2qewA1 ILE 326 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.65 2qewA1 ILE 326 HD13 -0.05 0.02 -0.27 -0.04 0.88 0.54 2qewA1 ASN 327 H 0.00 0.25 0.14 -0.55 8.53 8.38 2qewA1 ASN 327 HA -0.05 0.29 0.93 -0.75 4.76 5.18 2qewA1 ASN 327 HB2 0.11 -0.10 0.01 -0.04 2.88 2.86 2qewA1 ASN 327 HB3 0.16 0.17 0.26 -0.04 2.79 3.34 2qewA1 ASN 327 HD21 0.04 -0.15 0.03 -0.04 7.03 6.91 2qewA1 ASN 327 HD22 0.26 0.42 0.26 -0.04 7.74 8.64 2qewA1 PRO 328 HA -0.47 0.08 0.35 -0.51 4.44 3.89 2qewA1 PRO 328 HB2 -1.29 -0.06 -0.05 -0.04 2.28 0.84 2qewA1 PRO 328 HB3 -2.06 0.11 -0.10 -0.04 2.02 -0.06 2qewA1 PRO 328 HG2 -0.61 -0.03 -0.08 -0.04 2.03 1.27 2qewA1 PRO 328 HG3 -1.70 0.09 -0.10 -0.04 2.03 0.27 2qewA1 PRO 328 HD2 -0.24 0.14 0.16 -0.04 3.68 3.70 2qewA1 PRO 328 HD3 -0.37 0.24 0.09 -0.04 3.65 3.57 2qewA1 GLU 329 H -0.16 0.03 -0.31 -0.55 8.60 7.62 2qewA1 GLU 329 HA -0.15 0.23 0.91 -0.75 4.29 4.52 2qewA1 GLU 329 HB2 -0.07 -0.04 0.12 -0.04 2.09 2.06 2qewA1 GLU 329 HB3 -0.10 -0.02 0.24 -0.04 1.99 2.08 2qewA1 GLU 329 HG2 -0.15 0.05 -0.10 -0.04 2.34 2.09 2qewA1 GLU 329 HG3 -0.15 -0.04 -0.03 -0.04 2.34 2.08 2qewA1 ASN 330 H -0.08 0.57 0.17 -0.55 8.53 8.65 2qewA1 ASN 330 HA 0.23 0.14 0.73 -0.75 4.76 5.10 2qewA1 ASN 330 HB2 -0.03 -0.13 -0.38 -0.04 2.88 2.30 2qewA1 ASN 330 HB3 -0.05 0.17 -0.50 -0.04 2.79 2.37 2qewA1 ASN 330 HD21 0.01 -0.16 0.06 -0.04 7.03 6.89 2qewA1 ASN 330 HD22 -0.04 0.47 -0.06 -0.04 7.74 8.07 2qewA1 GLY 331 H -0.16 0.12 0.16 -0.55 8.43 8.01 2qewA1 GLY 331 HA2 -0.48 -0.06 0.72 -0.51 4.01 3.68 2qewA1 GLY 331 HA3 -0.18 0.12 0.20 -0.51 4.01 3.64 2qewA1 PHE 332 H -0.10 0.70 0.22 -0.55 8.34 8.61 2qewA1 PHE 332 HA 0.04 0.10 0.90 -0.75 4.62 4.90 2qewA1 PHE 332 HB2 0.19 0.02 0.05 -0.04 3.15 3.37 2qewA1 PHE 332 HB3 0.13 -0.03 -0.05 -0.04 3.06 3.06 2qewA1 PHE 332 HD2 -0.01 -0.00 -0.11 -0.04 7.28 7.12 2qewA1 PHE 332 HE2 -0.11 -0.02 -0.09 -0.04 7.38 7.12 2qewA1 PHE 332 HZ -0.22 0.09 -0.14 -0.04 7.32 7.02 2qewA1 PHE 333 H 0.21 0.18 0.01 -0.55 8.34 8.18 2qewA1 PHE 333 HA -0.13 0.37 0.99 -0.75 4.62 5.09 2qewA1 PHE 333 HB2 -0.07 -0.02 -0.04 -0.04 3.15 2.98 2qewA1 PHE 333 HB3 -0.06 -0.02 0.17 -0.04 3.06 3.11 2qewA1 PHE 333 HD2 -0.07 0.03 -0.02 -0.04 7.28 7.18 2qewA1 PHE 333 HE2 -0.03 -0.04 -0.09 -0.04 7.38 7.17 2qewA1 PHE 333 HZ -0.23 -0.08 -0.05 -0.04 7.32 6.92 2qewA1 GLY 334 H -0.95 0.44 0.01 -0.55 8.43 7.38 2qewA1 GLY 334 HA2 -0.43 0.04 0.49 -0.51 4.01 3.60 2qewA1 GLY 334 HA3 -1.17 0.03 0.17 -0.51 4.01 2.53 2qewA1 VAL 335 H -0.34 0.05 0.16 -0.55 8.24 7.56 2qewA1 VAL 335 HA -0.38 0.30 0.65 -0.75 4.13 3.95 2qewA1 VAL 335 HB -0.17 -0.13 0.17 -0.04 2.12 1.95 2qewA1 VAL 335 HG13 -0.18 0.05 -0.04 -0.04 0.97 0.76 2qewA1 VAL 335 HG23 -0.13 -0.01 0.09 -0.04 0.95 0.86 2qewA1 ALA 336 H -0.40 0.64 0.14 -0.55 8.40 8.23 2qewA1 ALA 336 HA -0.54 0.03 0.26 -0.75 4.34 3.33 2qewA1 ALA 336 HB3 -0.80 -0.03 -0.22 -0.04 1.41 0.32 2qewA1 PRO 337 HA -0.27 0.03 0.33 -0.51 4.44 4.01 2qewA1 PRO 337 HB2 -0.11 0.05 0.01 -0.04 2.28 2.19 2qewA1 PRO 337 HB3 -0.03 -0.10 0.09 -0.04 2.02 1.94 2qewA1 PRO 337 HG2 -0.17 0.12 0.07 -0.04 2.03 2.01 2qewA1 PRO 337 HG3 -0.11 -0.09 0.01 -0.04 2.03 1.79 2qewA1 PRO 337 HD2 -0.26 0.18 0.03 -0.04 3.68 3.59 2qewA1 PRO 337 HD3 -0.30 0.04 0.07 -0.04 3.65 3.41 2qewA1 GLY 338 H 0.14 0.50 0.21 -0.55 8.43 8.74 2qewA1 GLY 338 HA2 0.08 -0.08 0.30 -0.51 4.01 3.80 2qewA1 GLY 338 HA3 0.01 0.11 0.59 -0.51 4.01 4.21 2qewA1 THR 339 H -0.09 0.43 -0.28 -0.55 8.28 7.80 2qewA1 THR 339 HA 0.07 -0.01 0.57 -0.75 4.39 4.27 2qewA1 THR 339 HB 0.05 0.01 0.05 -0.04 4.32 4.38 2qewA1 THR 339 HG23 0.07 -0.03 -0.22 -0.04 1.22 1.00 2qewA1 SER 340 H 0.05 0.08 0.16 -0.55 8.46 8.21 2qewA1 SER 340 HA 0.08 0.29 0.73 -0.75 4.49 4.83 2qewA1 SER 340 HB2 -0.02 0.15 0.00 -0.04 3.95 4.04 2qewA1 SER 340 HB3 0.05 0.39 -0.27 -0.04 3.93 4.06 2qewA1 VAL 341 H -0.04 0.32 0.10 -0.55 8.24 8.07 2qewA1 VAL 341 HA -0.05 0.07 0.40 -0.75 4.13 3.80 2qewA1 VAL 341 HB -0.06 0.03 0.10 -0.04 2.12 2.15 2qewA1 VAL 341 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.87 2qewA1 VAL 341 HG23 -0.04 0.02 0.03 -0.04 0.95 0.93 2qewA1 LYS 342 H -0.11 0.06 -0.20 -0.55 8.42 7.61 2qewA1 LYS 342 HA -0.21 0.16 0.58 -0.75 4.32 4.09 2qewA1 LYS 342 HB2 -0.26 -0.03 0.06 -0.04 1.87 1.60 2qewA1 LYS 342 HB3 -0.41 0.04 0.01 -0.04 1.79 1.39 2qewA1 LYS 342 HG2 -0.14 0.04 -0.01 -0.04 1.46 1.31 2qewA1 LYS 342 HG3 -0.11 -0.02 0.04 -0.04 1.46 1.33 2qewA1 LYS 342 HD2 -0.11 -0.00 0.01 -0.04 1.69 1.55 2qewA1 LYS 342 HD3 -0.13 0.01 0.01 -0.04 1.68 1.52 2qewA1 LYS 342 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.89 2qewA1 LYS 342 HE3 -0.05 0.06 0.04 -0.04 2.99 2.99 2qewA1 THR 343 H -0.19 0.00 -0.12 -0.55 8.28 7.43 2qewA1 THR 343 HA -0.40 0.08 0.47 -0.75 4.39 3.78 2qewA1 THR 343 HB 0.10 -0.03 0.07 -0.04 4.32 4.43 2qewA1 THR 343 HG23 -0.03 0.01 0.05 -0.04 1.22 1.20 2qewA1 ASN 344 H -0.06 0.54 -0.21 -0.55 8.53 8.26 2qewA1 ASN 344 HA -0.04 0.18 0.56 -0.75 4.76 4.70 2qewA1 ASN 344 HB2 0.01 0.01 -0.37 -0.04 2.88 2.48 2qewA1 ASN 344 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.76 2qewA1 ASN 344 HD21 -0.05 0.11 -0.29 -0.04 7.03 6.76 2qewA1 ASN 344 HD22 0.01 -0.05 -0.26 -0.04 7.74 7.39 2qewA1 PRO 345 HA -0.05 0.00 0.44 -0.51 4.44 4.33 2qewA1 PRO 345 HB2 -0.05 0.01 0.02 -0.04 2.28 2.22 2qewA1 PRO 345 HB3 -0.06 0.16 0.20 -0.04 2.02 2.28 2qewA1 PRO 345 HG2 -0.05 -0.01 0.10 -0.04 2.03 2.03 2qewA1 PRO 345 HG3 -0.06 0.08 0.10 -0.04 2.03 2.11 2qewA1 PRO 345 HD2 -0.06 0.12 0.02 -0.04 3.68 3.72 2qewA1 PRO 345 HD3 -0.09 0.32 -0.15 -0.04 3.65 3.69 2qewA1 ASN 346 H -0.06 0.23 -0.15 -0.55 8.53 8.01 2qewA1 ASN 346 HA -0.05 0.09 0.47 -0.75 4.76 4.51 2qewA1 ASN 346 HB2 -0.07 0.10 0.05 -0.04 2.88 2.93 2qewA1 ASN 346 HB3 -0.07 -0.05 -0.00 -0.04 2.79 2.62 2qewA1 ASN 346 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.88 2qewA1 ASN 346 HD22 -0.04 0.52 -0.02 -0.04 7.74 8.16 2qewA1 ALA 347 H -0.09 0.13 -0.32 -0.55 8.40 7.57 2qewA1 ALA 347 HA -0.20 0.05 0.41 -0.75 4.34 3.85 2qewA1 ALA 347 HB3 -0.17 0.04 -0.04 -0.04 1.41 1.20 2qewA1 ILE 348 H -0.07 0.41 -0.28 -0.55 8.25 7.76 2qewA1 ILE 348 HA -0.05 0.00 0.28 -0.75 4.18 3.66 2qewA1 ILE 348 HB -0.04 0.20 0.10 -0.04 1.89 2.11 2qewA1 ILE 348 HG12 -0.01 0.28 -0.23 -0.04 1.49 1.48 2qewA1 ILE 348 HG13 -0.01 -0.12 -0.30 -0.04 1.21 0.74 2qewA1 ILE 348 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 2qewA1 ILE 348 HD13 0.10 -0.01 -0.27 -0.04 0.88 0.65 2qewA1 LYS 349 H -0.06 0.40 -0.19 -0.55 8.42 8.01 2qewA1 LYS 349 HA -0.04 -0.00 0.37 -0.75 4.32 3.89 2qewA1 LYS 349 HB2 -0.04 0.07 0.18 -0.04 1.87 2.03 2qewA1 LYS 349 HB3 -0.03 0.03 0.02 -0.04 1.79 1.77 2qewA1 LYS 349 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 2qewA1 LYS 349 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.36 2qewA1 LYS 349 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.53 2qewA1 LYS 349 HD3 -0.04 0.31 -0.02 -0.04 1.68 1.89 2qewA1 LYS 349 HE2 -0.03 -0.05 -0.10 -0.04 2.99 2.78 2qewA1 LYS 349 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 2qewA1 THR 350 H -0.09 0.30 -0.35 -0.55 8.28 7.59 2qewA1 THR 350 HA -0.03 0.17 0.29 -0.75 4.39 4.07 2qewA1 THR 350 HB -0.13 0.05 0.07 -0.04 4.32 4.27 2qewA1 THR 350 HG23 0.08 -0.05 -0.24 -0.04 1.22 0.97 2qewA1 ILE 351 H -0.14 0.42 -0.22 -0.55 8.25 7.76 2qewA1 ILE 351 HA -0.10 0.11 0.11 -0.75 4.18 3.55 2qewA1 ILE 351 HB -0.10 -0.09 0.03 -0.04 1.89 1.69 2qewA1 ILE 351 HG12 -0.14 0.26 0.04 -0.04 1.49 1.61 2qewA1 ILE 351 HG13 0.01 0.00 -0.25 -0.04 1.21 0.93 2qewA1 ILE 351 HG23 -0.80 0.01 -0.10 -0.04 0.93 -0.00 2qewA1 ILE 351 HD13 0.12 -0.05 -0.16 -0.04 0.88 0.75 2qewA1 GLN 352 H -0.06 0.34 -0.48 -0.55 8.47 7.73 2qewA1 GLN 352 HA -0.29 0.08 0.63 -0.75 4.36 4.02 2qewA1 GLN 352 HB2 -0.04 0.14 0.04 -0.04 2.15 2.25 2qewA1 GLN 352 HB3 -0.03 -0.10 0.15 -0.04 2.02 2.01 2qewA1 GLN 352 HG2 -0.39 -0.08 -0.06 -0.04 2.40 1.83 2qewA1 GLN 352 HG3 -0.12 0.26 -0.06 -0.04 2.39 2.43 2qewA1 GLN 352 HE21 -0.01 -0.08 -0.09 -0.04 6.97 6.74 2qewA1 GLN 352 HE22 -0.05 0.22 -0.21 -0.04 7.69 7.61 2qewA1 LYS 353 H 0.01 0.34 -0.32 -0.55 8.42 7.90 2qewA1 LYS 353 HA 0.08 0.22 0.84 -0.75 4.32 4.71 2qewA1 LYS 353 HB2 0.04 -0.02 -0.19 -0.04 1.87 1.66 2qewA1 LYS 353 HB3 0.03 0.09 0.05 -0.04 1.79 1.92 2qewA1 LYS 353 HG2 0.07 -0.00 -0.10 -0.04 1.46 1.38 2qewA1 LYS 353 HG3 0.07 -0.03 0.10 -0.04 1.46 1.56 2qewA1 LYS 353 HD2 0.05 -0.07 -0.01 -0.04 1.69 1.62 2qewA1 LYS 353 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 2qewA1 LYS 353 HE2 0.02 0.10 -0.01 -0.04 2.99 3.06 2qewA1 LYS 353 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 2qewA1 ASN 354 H 0.13 0.56 0.20 -0.55 8.53 8.87 2qewA1 ASN 354 HA 0.24 0.20 0.47 -0.75 4.76 4.91 2qewA1 ASN 354 HB2 0.08 0.12 -0.11 -0.04 2.88 2.94 2qewA1 ASN 354 HB3 0.15 -0.07 0.21 -0.04 2.79 3.04 2qewA1 ASN 354 HD21 0.08 -0.05 -0.03 -0.04 7.03 6.99 2qewA1 ASN 354 HD22 0.06 0.06 -0.08 -0.04 7.74 7.74 2qewA1 THR 355 H 0.18 0.12 -0.08 -0.55 8.28 7.95 2qewA1 THR 355 HA 0.04 0.31 1.05 -0.75 4.39 5.03 2qewA1 THR 355 HB -0.02 0.02 -0.06 -0.04 4.32 4.22 2qewA1 THR 355 HG23 -0.59 -0.03 -0.26 -0.04 1.22 0.29 2qewA1 ILE 356 H 0.01 0.59 0.35 -0.55 8.25 8.65 2qewA1 ILE 356 HA 0.30 0.12 1.05 -0.75 4.18 4.89 2qewA1 ILE 356 HB 0.05 -0.03 0.11 -0.04 1.89 1.99 2qewA1 ILE 356 HG12 0.20 -0.01 -0.13 -0.04 1.49 1.51 2qewA1 ILE 356 HG13 0.17 0.07 -0.17 -0.04 1.21 1.24 2qewA1 ILE 356 HG23 0.20 -0.02 -0.19 -0.04 0.93 0.88 2qewA1 ILE 356 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 2qewA1 PHE 357 H 0.46 0.85 0.42 -0.55 8.34 9.51 2qewA1 PHE 357 HA 0.17 0.26 1.03 -0.75 4.62 5.33 2qewA1 PHE 357 HB2 0.22 0.05 0.19 -0.04 3.15 3.57 2qewA1 PHE 357 HB3 0.22 -0.07 0.05 -0.04 3.06 3.21 2qewA1 PHE 357 HD2 0.24 0.07 -0.03 -0.04 7.28 7.51 2qewA1 PHE 357 HE2 0.19 0.01 -0.09 -0.04 7.38 7.46 2qewA1 PHE 357 HZ -0.03 0.15 -0.07 -0.04 7.32 7.34 2qewA1 THR 358 H 0.20 0.66 0.37 -0.55 8.28 8.96 2qewA1 THR 358 HA 0.18 0.34 1.15 -0.75 4.39 5.31 2qewA1 THR 358 HB 0.05 -0.05 0.13 -0.04 4.32 4.41 2qewA1 THR 358 HG23 -0.11 -0.00 -0.08 -0.04 1.22 0.98 2qewA1 ASN 359 H 0.14 0.72 0.42 -0.55 8.53 9.26 2qewA1 ASN 359 HA 0.27 0.12 0.50 -0.75 4.76 4.89 2qewA1 ASN 359 HB2 -0.06 0.11 -0.05 -0.04 2.88 2.84 2qewA1 ASN 359 HB3 -0.30 -0.15 0.31 -0.04 2.79 2.61 2qewA1 ASN 359 HD21 -0.17 0.07 -0.03 -0.04 7.03 6.86 2qewA1 ASN 359 HD22 -0.24 0.03 -0.05 -0.04 7.74 7.44 2qewA1 VAL 360 H 0.21 0.07 -0.25 -0.55 8.24 7.72 2qewA1 VAL 360 HA 0.17 0.07 0.98 -0.75 4.13 4.59 2qewA1 VAL 360 HB 0.45 0.08 0.11 -0.04 2.12 2.71 2qewA1 VAL 360 HG13 0.28 0.01 -0.15 -0.04 0.97 1.07 2qewA1 VAL 360 HG23 0.21 0.02 -0.17 -0.04 0.95 0.97 2qewA1 ALA 361 H 0.15 0.42 0.22 -0.55 8.40 8.65 2qewA1 ALA 361 HA 0.09 0.21 0.62 -0.75 4.34 4.50 2qewA1 ALA 361 HB3 -0.01 -0.00 -0.09 -0.04 1.41 1.26 2qewA1 GLU 362 H 0.04 0.68 0.26 -0.55 8.60 9.04 2qewA1 GLU 362 HA 0.00 0.33 1.03 -0.75 4.29 4.90 2qewA1 GLU 362 HB2 0.05 0.02 -0.09 -0.04 2.09 2.02 2qewA1 GLU 362 HB3 0.03 -0.06 0.10 -0.04 1.99 2.01 2qewA1 GLU 362 HG2 -0.02 0.13 -0.19 -0.04 2.34 2.22 2qewA1 GLU 362 HG3 -0.01 0.09 -0.03 -0.04 2.34 2.35 2qewA1 THR 363 H -0.05 0.43 -0.02 -0.55 8.28 8.10 2qewA1 THR 363 HA -0.07 0.31 0.75 -0.75 4.39 4.63 2qewA1 THR 363 HB -0.10 -0.03 0.02 -0.04 4.32 4.17 2qewA1 THR 363 HG23 -0.13 0.03 -0.29 -0.04 1.22 0.79 2qewA1 SER 364 H -0.06 0.42 0.27 -0.55 8.46 8.54 2qewA1 SER 364 HA -0.04 0.13 0.26 -0.75 4.49 4.09 2qewA1 SER 364 HB2 -0.03 0.06 0.10 -0.04 3.95 4.04 2qewA1 SER 364 HB3 -0.03 0.02 0.12 -0.04 3.93 4.00 2qewA1 ASP 365 H -0.08 0.01 -0.37 -0.55 8.40 7.41 2qewA1 ASP 365 HA -0.08 0.23 0.75 -0.75 4.63 4.78 2qewA1 ASP 365 HB2 -0.10 0.07 0.12 -0.04 2.71 2.77 2qewA1 ASP 365 HB3 -0.07 0.00 0.01 -0.04 2.70 2.59 2qewA1 GLY 366 H -0.09 0.50 -0.34 -0.55 8.43 7.96 2qewA1 GLY 366 HA2 -0.09 0.14 0.29 -0.51 4.01 3.84 2qewA1 GLY 366 HA3 -0.15 -0.06 0.45 -0.51 4.01 3.74 2qewA1 GLY 367 H -0.14 -0.03 -0.15 -0.55 8.43 7.57 2qewA1 GLY 367 HA2 -0.39 0.21 0.72 -0.51 4.01 4.05 2qewA1 GLY 367 HA3 -0.17 0.04 0.24 -0.51 4.01 3.60 2qewA1 VAL 368 H 0.10 0.20 0.11 -0.55 8.24 8.10 2qewA1 VAL 368 HA -0.07 0.39 1.01 -0.75 4.13 4.70 2qewA1 VAL 368 HB -0.19 -0.00 -0.05 -0.04 2.12 1.84 2qewA1 VAL 368 HG13 -0.71 0.01 -0.17 -0.04 0.97 0.06 2qewA1 VAL 368 HG23 -0.41 -0.00 -0.08 -0.04 0.95 0.42 2qewA1 TYR 369 H -0.02 0.60 0.17 -0.55 8.29 8.49 2qewA1 TYR 369 HA -0.66 0.15 0.64 -0.75 4.56 3.94 2qewA1 TYR 369 HB2 -0.17 -0.02 -0.45 -0.04 3.06 2.38 2qewA1 TYR 369 HB3 -0.16 -0.07 -0.23 -0.04 2.98 2.48 2qewA1 TYR 369 HD2 -0.18 0.03 -0.13 -0.04 7.15 6.82 2qewA1 TYR 369 HE2 -0.02 0.08 -0.07 -0.04 6.85 6.80 2qewA1 TRP 370 H -1.05 0.32 0.13 -0.55 7.97 6.83 2qewA1 TRP 370 HA -0.15 0.01 0.41 -0.75 4.62 4.14 2qewA1 TRP 370 HB2 -0.10 0.02 0.03 -0.04 3.23 3.15 2qewA1 TRP 370 HB3 -0.07 0.08 -0.03 -0.04 3.23 3.17 2qewA1 TRP 370 HD1 -0.11 0.05 -0.46 -0.04 7.22 6.65 2qewA1 TRP 370 HE1 -0.06 0.60 -0.01 -0.04 10.20 10.69 2qewA1 TRP 370 HE3 -0.01 -0.00 -0.32 -0.04 7.59 7.22 2qewA1 TRP 370 HZ2 -0.02 0.05 -0.14 -0.04 7.44 7.29 2qewA1 TRP 370 HZ3 -0.05 0.01 -0.18 -0.04 7.13 6.87 2qewA1 TRP 370 HH2 0.11 0.04 -0.16 -0.04 7.19 7.14 2qewA1 GLU 371 H 0.10 0.15 0.14 -0.55 8.60 8.43 2qewA1 GLU 371 HA 0.06 0.04 0.58 -0.75 4.29 4.22 2qewA1 GLU 371 HB2 0.05 0.05 0.16 -0.04 2.09 2.30 2qewA1 GLU 371 HB3 0.07 0.09 0.02 -0.04 1.99 2.13 2qewA1 GLU 371 HG2 0.06 0.11 0.07 -0.04 2.34 2.55 2qewA1 GLU 371 HG3 0.12 0.06 0.07 -0.04 2.34 2.56 2qewA1 GLY 372 H 0.06 0.15 0.20 -0.55 8.43 8.29 2qewA1 GLY 372 HA2 0.07 0.06 0.32 -0.51 4.01 3.94 2qewA1 GLY 372 HA3 0.11 0.10 0.44 -0.51 4.01 4.16 2qewA1 ILE 373 H -0.07 0.29 -0.32 -0.55 8.25 7.60 2qewA1 ILE 373 HA 0.10 0.42 0.35 -0.75 4.18 4.31 2qewA1 ILE 373 HB -1.21 -0.03 0.07 -0.04 1.89 0.68 2qewA1 ILE 373 HG12 -0.42 -0.04 -0.02 -0.04 1.49 0.97 2qewA1 ILE 373 HG13 -0.46 0.17 0.08 -0.04 1.21 0.96 2qewA1 ILE 373 HG23 -0.98 -0.06 -0.01 -0.04 0.93 -0.16 2qewA1 ILE 373 HD13 -1.28 -0.02 -0.03 -0.04 0.88 -0.50 2qewA1 ASP 374 H -0.08 -0.03 -0.29 -0.55 8.40 7.45 2qewA1 ASP 374 HA -0.02 -0.02 0.21 -0.75 4.63 4.05 2qewA1 ASP 374 HB2 -0.02 0.10 -0.49 -0.04 2.71 2.26 2qewA1 ASP 374 HB3 -0.04 -0.03 0.21 -0.04 2.70 2.80 2qewA1 GLU 375 H -0.08 0.10 -0.27 -0.55 8.60 7.80 2qewA1 GLU 375 HA -0.01 0.13 0.40 -0.75 4.29 4.05 2qewA1 GLU 375 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 2qewA1 GLU 375 HB3 -0.04 0.08 0.04 -0.04 1.99 2.03 2qewA1 GLU 375 HG2 -0.13 0.04 -0.15 -0.04 2.34 2.07 2qewA1 GLU 375 HG3 -0.03 -0.02 -0.09 -0.04 2.34 2.17 2qewA1 PRO 376 HA 0.08 0.01 0.32 -0.51 4.44 4.35 2qewA1 PRO 376 HB2 0.01 0.10 -0.09 -0.04 2.28 2.26 2qewA1 PRO 376 HB3 0.02 -0.00 0.05 -0.04 2.02 2.05 2qewA1 PRO 376 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 2qewA1 PRO 376 HG3 0.01 0.04 0.02 -0.04 2.03 2.05 2qewA1 PRO 376 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 2qewA1 PRO 376 HD3 0.01 0.13 0.09 -0.04 3.65 3.84 2qewA1 LEU 377 H 0.00 0.11 0.14 -0.55 8.37 8.08 2qewA1 LEU 377 HA -0.02 0.16 0.89 -0.75 4.35 4.62 2qewA1 LEU 377 HB2 -0.10 -0.00 0.07 -0.04 1.64 1.56 2qewA1 LEU 377 HB3 -0.10 0.03 0.03 -0.04 1.64 1.56 2qewA1 LEU 377 HG -0.25 -0.02 -0.08 -0.04 1.64 1.24 2qewA1 LEU 377 HD13 -0.46 -0.02 -0.15 -0.04 0.93 0.26 2qewA1 LEU 377 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.69 2qewA1 ALA 378 H -0.03 0.11 0.10 -0.55 8.40 8.02 2qewA1 ALA 378 HA -0.02 0.10 0.45 -0.75 4.34 4.11 2qewA1 ALA 378 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2qewA1 PRO 379 HA -0.03 0.03 0.43 -0.51 4.44 4.35 2qewA1 PRO 379 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 2qewA1 PRO 379 HB3 -0.02 0.03 0.12 -0.04 2.02 2.10 2qewA1 PRO 379 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 2qewA1 PRO 379 HG3 -0.02 0.04 0.09 -0.04 2.03 2.11 2qewA1 PRO 379 HD2 -0.02 0.06 0.24 -0.04 3.68 3.91 2qewA1 PRO 379 HD3 -0.02 0.17 0.19 -0.04 3.65 3.95 2qewA1 GLY 380 H -0.03 0.14 0.06 -0.55 8.43 8.05 2qewA1 GLY 380 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.80 2qewA1 GLY 380 HA3 -0.03 0.19 0.79 -0.51 4.01 4.45 2qewA1 VAL 381 H -0.05 0.54 -0.29 -0.55 8.24 7.90 2qewA1 VAL 381 HA -0.05 -0.05 0.44 -0.75 4.13 3.71 2qewA1 VAL 381 HB -0.07 0.09 0.10 -0.04 2.12 2.19 2qewA1 VAL 381 HG13 -0.10 -0.04 -0.08 -0.04 0.97 0.72 2qewA1 VAL 381 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.85 2qewA1 THR 382 H -0.05 0.06 0.31 -0.55 8.28 8.06 2qewA1 THR 382 HA -0.04 0.20 0.81 -0.75 4.39 4.61 2qewA1 THR 382 HB -0.00 -0.02 0.13 -0.04 4.32 4.39 2qewA1 THR 382 HG23 -0.02 0.08 -0.03 -0.04 1.22 1.21 2qewA1 ILE 383 H 0.04 0.26 0.22 -0.55 8.25 8.22 2qewA1 ILE 383 HA -0.01 0.23 0.96 -0.75 4.18 4.61 2qewA1 ILE 383 HB 0.28 0.17 0.06 -0.04 1.89 2.36 2qewA1 ILE 383 HG12 -0.26 0.01 -0.28 -0.04 1.49 0.92 2qewA1 ILE 383 HG13 -0.13 -0.07 -0.49 -0.04 1.21 0.49 2qewA1 ILE 383 HG23 0.06 -0.03 -0.40 -0.04 0.93 0.52 2qewA1 ILE 383 HD13 -0.11 -0.01 -0.14 -0.04 0.88 0.58 2qewA1 THR 384 H 0.03 0.85 0.28 -0.55 8.28 8.89 2qewA1 THR 384 HA 0.08 0.15 0.82 -0.75 4.39 4.68 2qewA1 THR 384 HB 0.03 0.02 0.18 -0.04 4.32 4.50 2qewA1 THR 384 HG23 0.02 0.05 -0.16 -0.04 1.22 1.10 2qewA1 SER 385 H 0.10 0.75 0.18 -0.55 8.46 8.95 2qewA1 SER 385 HA -0.06 0.12 0.51 -0.75 4.49 4.31 2qewA1 SER 385 HB2 -0.05 0.07 0.14 -0.04 3.95 4.07 2qewA1 SER 385 HB3 0.13 0.07 0.02 -0.04 3.93 4.11 2qewA1 TRP 386 H 0.32 0.53 0.14 -0.55 7.97 8.41 2qewA1 TRP 386 HA 0.00 0.22 0.41 -0.75 4.62 4.50 2qewA1 TRP 386 HB2 0.01 -0.11 0.06 -0.04 3.23 3.14 2qewA1 TRP 386 HB3 -0.00 0.10 -0.06 -0.04 3.23 3.22 2qewA1 TRP 386 HD1 -0.07 0.08 -0.52 -0.04 7.22 6.67 2qewA1 TRP 386 HE1 0.03 0.07 -0.20 -0.04 10.20 10.06 2qewA1 TRP 386 HE3 -0.07 -0.05 0.03 -0.04 7.59 7.45 2qewA1 TRP 386 HZ2 0.12 0.01 -0.05 -0.04 7.44 7.47 2qewA1 TRP 386 HZ3 -0.18 0.04 -0.15 -0.04 7.13 6.80 2qewA1 TRP 386 HH2 -0.04 0.02 -0.03 -0.04 7.19 7.09 2qewA1 LYS 387 H -0.47 -0.00 -0.46 -0.55 8.42 6.93 2qewA1 LYS 387 HA -0.67 0.25 0.70 -0.75 4.32 3.84 2qewA1 LYS 387 HB2 -0.40 -0.05 -0.04 -0.04 1.87 1.34 2qewA1 LYS 387 HB3 -0.44 0.03 0.10 -0.04 1.79 1.44 2qewA1 LYS 387 HG2 -2.51 0.05 -0.19 -0.04 1.46 -1.23 2qewA1 LYS 387 HG3 -1.17 -0.01 -0.10 -0.04 1.46 0.14 2qewA1 LYS 387 HD2 -0.42 0.01 -0.01 -0.04 1.69 1.23 2qewA1 LYS 387 HD3 -0.58 0.01 -0.04 -0.04 1.68 1.02 2qewA1 LYS 387 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.88 2qewA1 LYS 387 HE3 -0.13 -0.01 -0.04 -0.04 2.99 2.77 2qewA1 ASN 388 H -0.11 0.39 -0.55 -0.55 8.53 7.72 2qewA1 ASN 388 HA -0.02 0.08 0.20 -0.75 4.76 4.27 2qewA1 ASN 388 HB2 -0.04 0.04 -0.15 -0.04 2.88 2.69 2qewA1 ASN 388 HB3 -0.05 0.09 0.04 -0.04 2.79 2.82 2qewA1 ASN 388 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 2qewA1 ASN 388 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.72 2qewA1 LYS 389 H -0.03 0.02 -0.19 -0.55 8.42 7.67 2qewA1 LYS 389 HA 0.00 0.19 0.84 -0.75 4.32 4.60 2qewA1 LYS 389 HB2 0.02 -0.09 -0.08 -0.04 1.87 1.68 2qewA1 LYS 389 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 2qewA1 LYS 389 HG2 -0.03 0.02 -0.04 -0.04 1.46 1.37 2qewA1 LYS 389 HG3 -0.07 0.23 -0.44 -0.04 1.46 1.13 2qewA1 LYS 389 HD2 -0.04 -0.07 -0.07 -0.04 1.69 1.46 2qewA1 LYS 389 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2qewA1 LYS 389 HE2 -0.10 0.12 -0.03 -0.04 2.99 2.94 2qewA1 LYS 389 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.82 2qewA1 GLU 390 H 0.03 0.13 0.14 -0.55 8.60 8.36 2qewA1 GLU 390 HA 0.08 0.17 0.64 -0.75 4.29 4.44 2qewA1 GLU 390 HB2 0.02 0.01 0.14 -0.04 2.09 2.23 2qewA1 GLU 390 HB3 0.02 -0.03 0.12 -0.04 1.99 2.06 2qewA1 GLU 390 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.24 2qewA1 GLU 390 HG3 0.02 0.02 -0.14 -0.04 2.34 2.21 2qewA1 TRP 391 H 0.20 0.59 0.37 -0.55 7.97 8.59 2qewA1 TRP 391 HA 0.01 0.11 0.89 -0.75 4.62 4.87 2qewA1 TRP 391 HB2 0.03 0.01 -0.23 -0.04 3.23 3.00 2qewA1 TRP 391 HB3 0.02 -0.04 -0.14 -0.04 3.23 3.03 2qewA1 TRP 391 HD1 0.05 0.00 -0.09 -0.04 7.22 7.14 2qewA1 TRP 391 HE1 0.09 0.73 -0.12 -0.04 10.20 10.86 2qewA1 TRP 391 HE3 0.01 -0.02 -0.47 -0.04 7.59 7.08 2qewA1 TRP 391 HZ2 0.09 0.12 -0.13 -0.04 7.44 7.48 2qewA1 TRP 391 HZ3 0.09 -0.01 -0.24 -0.04 7.13 6.92 2qewA1 TRP 391 HH2 0.11 0.02 -0.10 -0.04 7.19 7.18 2qewA1 ARG 392 H -0.90 0.20 0.16 -0.55 8.46 7.37 2qewA1 ARG 392 HA -0.22 0.26 0.92 -0.75 4.34 4.55 2qewA1 ARG 392 HB2 -0.35 -0.02 0.02 -0.04 1.90 1.52 2qewA1 ARG 392 HB3 -0.24 0.02 0.03 -0.04 1.80 1.57 2qewA1 ARG 392 HG2 -0.11 0.06 -0.04 -0.04 1.67 1.54 2qewA1 ARG 392 HG3 -0.13 -0.05 -0.41 -0.04 1.67 1.04 2qewA1 ARG 392 HD2 -0.08 0.02 -0.08 -0.04 3.22 3.03 2qewA1 ARG 392 HD3 -0.14 -0.01 -0.07 -0.04 3.22 2.96 2qewA1 PRO 393 HA -0.28 0.07 0.30 -0.51 4.44 4.02 2qewA1 PRO 393 HB2 0.02 0.06 0.04 -0.04 2.28 2.36 2qewA1 PRO 393 HB3 0.16 0.01 0.09 -0.04 2.02 2.24 2qewA1 PRO 393 HG2 -0.08 0.04 0.01 -0.04 2.03 1.97 2qewA1 PRO 393 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 2qewA1 PRO 393 HD2 -0.14 0.10 0.22 -0.04 3.68 3.81 2qewA1 PRO 393 HD3 -0.02 0.17 0.15 -0.04 3.65 3.91 2qewA1 GLN 394 H -0.37 -0.03 -0.81 -0.55 8.47 6.71 2qewA1 GLN 394 HA -0.11 0.26 0.85 -0.75 4.36 4.60 2qewA1 GLN 394 HB2 -0.09 0.02 0.13 -0.04 2.15 2.18 2qewA1 GLN 394 HB3 -0.09 -0.01 -0.08 -0.04 2.02 1.80 2qewA1 GLN 394 HG2 -0.17 0.02 -0.18 -0.04 2.40 2.03 2qewA1 GLN 394 HG3 -0.10 0.01 -0.03 -0.04 2.39 2.23 2qewA1 GLN 394 HE21 -0.10 0.02 -0.06 -0.04 6.97 6.79 2qewA1 GLN 394 HE22 -0.10 0.05 -0.20 -0.04 7.69 7.39 2qewA1 ASP 395 H -0.64 0.45 -0.01 -0.55 8.40 7.65 2qewA1 ASP 395 HA -0.20 0.09 0.69 -0.75 4.63 4.46 2qewA1 ASP 395 HB2 -0.94 0.14 0.09 -0.04 2.71 1.96 2qewA1 ASP 395 HB3 -0.22 -0.11 0.15 -0.04 2.70 2.47 2qewA1 GLU 396 H -0.02 0.06 0.15 -0.55 8.60 8.25 2qewA1 GLU 396 HA 0.04 0.14 0.41 -0.75 4.29 4.13 2qewA1 GLU 396 HB2 0.05 0.02 0.05 -0.04 2.09 2.17 2qewA1 GLU 396 HB3 0.02 0.00 0.09 -0.04 1.99 2.06 2qewA1 GLU 396 HG2 0.09 0.01 0.02 -0.04 2.34 2.41 2qewA1 GLU 396 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 2qewA1 GLU 397 H 0.21 -0.01 -0.04 -0.55 8.60 8.21 2qewA1 GLU 397 HA 0.20 0.21 0.68 -0.75 4.29 4.63 2qewA1 GLU 397 HB2 0.29 -0.06 0.02 -0.04 2.09 2.30 2qewA1 GLU 397 HB3 0.25 0.10 0.02 -0.04 1.99 2.32 2qewA1 GLU 397 HG2 0.12 -0.12 -0.07 -0.04 2.34 2.24 2qewA1 GLU 397 HG3 0.13 0.01 -0.02 -0.04 2.34 2.42 2qewA1 PRO 398 HA 0.24 0.04 0.43 -0.51 4.44 4.64 2qewA1 PRO 398 HB2 -0.02 0.17 0.06 -0.04 2.28 2.44 2qewA1 PRO 398 HB3 0.05 0.01 0.14 -0.04 2.02 2.18 2qewA1 PRO 398 HG2 0.10 0.02 0.03 -0.04 2.03 2.14 2qewA1 PRO 398 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 2qewA1 PRO 398 HD2 0.18 0.06 0.21 -0.04 3.68 4.08 2qewA1 PRO 398 HD3 0.13 0.20 0.19 -0.04 3.65 4.13 2qewA1 CYS 399 H -0.59 0.08 0.11 -0.55 8.50 7.55 2qewA1 CYS 399 HA -0.89 0.11 0.53 -0.75 4.58 3.58 2qewA1 CYS 399 HB2 -0.77 0.00 -0.06 -0.04 2.97 2.10 2qewA1 CYS 399 HB3 -3.24 0.05 -0.07 -0.04 2.97 -0.33 2qewA1 ALA 400 H -0.12 0.08 -0.08 -0.55 8.40 7.73 2qewA1 ALA 400 HA 0.02 0.23 0.88 -0.75 4.34 4.71 2qewA1 ALA 400 HB3 0.05 0.01 0.18 -0.04 1.41 1.60 2qewA1 HIS 401 H -0.87 0.44 0.26 -0.55 8.41 7.70 2qewA1 HIS 401 HA -0.81 0.12 0.55 -0.75 4.63 3.74 2qewA1 HIS 401 HB2 -2.61 0.04 0.15 -0.04 3.26 0.80 2qewA1 HIS 401 HB3 -0.83 0.00 0.15 -0.04 3.20 2.48 2qewA1 HIS 401 HD2 -0.55 0.02 0.02 -0.04 6.97 6.41 2qewA1 HIS 401 HE1 -0.24 0.05 -0.06 -0.04 7.75 7.45 2qewA1 PRO 402 HA -0.23 0.07 0.48 -0.51 4.44 4.25 2qewA1 PRO 402 HB2 -0.34 0.02 0.03 -0.04 2.28 1.95 2qewA1 PRO 402 HB3 -0.20 0.04 0.12 -0.04 2.02 1.94 2qewA1 PRO 402 HG2 -0.32 0.04 0.11 -0.04 2.03 1.82 2qewA1 PRO 402 HG3 -0.23 0.05 0.14 -0.04 2.03 1.94 2qewA1 PRO 402 HD2 -1.54 0.08 0.22 -0.04 3.68 2.40 2qewA1 PRO 402 HD3 -0.53 0.16 0.28 -0.04 3.65 3.52 2qewA1 ASN 403 H -0.08 0.05 -0.33 -0.55 8.53 7.64 2qewA1 ASN 403 HA -0.08 0.20 0.87 -0.75 4.76 5.00 2qewA1 ASN 403 HB2 0.01 -0.06 0.02 -0.04 2.88 2.81 2qewA1 ASN 403 HB3 0.04 0.14 0.08 -0.04 2.79 3.01 2qewA1 ASN 403 HD21 0.17 -0.20 0.10 -0.04 7.03 7.05 2qewA1 ASN 403 HD22 -0.20 0.55 0.33 -0.04 7.74 8.37 2qewA1 SER 404 H -0.13 0.46 -0.31 -0.55 8.46 7.94 2qewA1 SER 404 HA -0.02 0.07 0.50 -0.75 4.49 4.28 2qewA1 SER 404 HB2 -0.02 0.04 -0.06 -0.04 3.95 3.87 2qewA1 SER 404 HB3 -0.15 0.00 0.16 -0.04 3.93 3.91 2qewA1 ARG 405 H -0.05 0.50 0.39 -0.55 8.46 8.75 2qewA1 ARG 405 HA -0.47 0.31 1.12 -0.75 4.34 4.54 2qewA1 ARG 405 HB2 -0.33 -0.12 -0.00 -0.04 1.90 1.40 2qewA1 ARG 405 HB3 -1.04 0.09 -0.13 -0.04 1.80 0.68 2qewA1 ARG 405 HG2 -0.20 0.18 -0.39 -0.04 1.67 1.22 2qewA1 ARG 405 HG3 -0.53 -0.16 -0.13 -0.04 1.67 0.82 2qewA1 ARG 405 HD2 -1.36 -0.01 -0.38 -0.04 3.22 1.43 2qewA1 ARG 405 HD3 -0.59 0.12 -0.45 -0.04 3.22 2.25 2qewA1 PHE 406 H -0.82 0.59 0.25 -0.55 8.34 7.81 2qewA1 PHE 406 HA -0.36 0.21 0.72 -0.75 4.62 4.44 2qewA1 PHE 406 HB2 -0.47 0.05 -0.03 -0.04 3.15 2.66 2qewA1 PHE 406 HB3 -0.20 -0.01 0.03 -0.04 3.06 2.83 2qewA1 PHE 406 HD2 -0.22 0.03 -0.25 -0.04 7.28 6.80 2qewA1 PHE 406 HE2 -0.14 0.04 -0.19 -0.04 7.38 7.06 2qewA1 PHE 406 HZ -0.14 -0.04 -0.13 -0.04 7.32 6.97 2qewA1 CYS 407 H -0.10 0.52 0.17 -0.55 8.50 8.54 2qewA1 CYS 407 HA 0.17 0.27 1.00 -0.75 4.58 5.26 2qewA1 CYS 407 HB2 0.27 -0.06 -0.07 -0.04 2.97 3.07 2qewA1 CYS 407 HB3 0.06 -0.02 0.24 -0.04 2.97 3.21 2qewA1 THR 408 H 0.15 0.50 0.23 -0.55 8.28 8.61 2qewA1 THR 408 HA 0.02 0.32 1.00 -0.75 4.39 4.98 2qewA1 THR 408 HB 0.02 -0.10 -0.29 -0.04 4.32 3.91 2qewA1 THR 408 HG23 0.28 0.00 -0.13 -0.04 1.22 1.33 2qewA1 PRO 409 HA -0.12 0.21 0.67 -0.51 4.44 4.68 2qewA1 PRO 409 HB2 -0.04 -0.07 0.11 -0.04 2.28 2.24 2qewA1 PRO 409 HB3 -0.04 0.04 0.18 -0.04 2.02 2.15 2qewA1 PRO 409 HG2 0.01 0.03 0.15 -0.04 2.03 2.17 2qewA1 PRO 409 HG3 -0.03 0.03 0.18 -0.04 2.03 2.16 2qewA1 PRO 409 HD2 0.01 0.18 0.22 -0.04 3.68 4.05 2qewA1 PRO 409 HD3 0.02 0.34 0.37 -0.04 3.65 4.34 2qewA1 ALA 410 H -0.33 0.67 0.45 -0.55 8.40 8.64 2qewA1 ALA 410 HA -0.78 0.02 0.41 -0.75 4.34 3.24 2qewA1 ALA 410 HB3 -1.08 0.01 -0.11 -0.04 1.41 0.19 2qewA1 SER 411 H -0.19 0.13 -0.12 -0.55 8.46 7.74 2qewA1 SER 411 HA -0.21 0.09 0.32 -0.75 4.49 3.93 2qewA1 SER 411 HB2 0.12 0.01 0.08 -0.04 3.95 4.11 2qewA1 SER 411 HB3 0.21 -0.00 0.10 -0.04 3.93 4.20 2qewA1 GLN 412 H -0.10 0.28 -0.75 -0.55 8.47 7.35 2qewA1 GLN 412 HA -0.02 0.10 0.50 -0.75 4.36 4.19 2qewA1 GLN 412 HB2 -0.01 0.19 0.06 -0.04 2.15 2.35 2qewA1 GLN 412 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2qewA1 GLN 412 HG2 0.01 -0.04 -0.05 -0.04 2.40 2.27 2qewA1 GLN 412 HG3 -0.01 -0.15 -0.10 -0.04 2.39 2.10 2qewA1 GLN 412 HE21 0.02 0.54 0.12 -0.04 6.97 7.61 2qewA1 GLN 412 HE22 0.00 0.13 0.13 -0.04 7.69 7.90 2qewA1 CYS 413 H -0.05 0.41 -0.16 -0.55 8.50 8.15 2qewA1 CYS 413 HA -0.01 0.09 0.48 -0.75 4.58 4.38 2qewA1 CYS 413 HB2 0.23 -0.00 0.07 -0.04 2.97 3.22 2qewA1 CYS 413 HB3 -0.03 0.07 0.12 -0.04 2.97 3.09 2qewA1 PRO 414 HA -0.01 0.12 0.32 -0.51 4.44 4.36 2qewA1 PRO 414 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 2qewA1 PRO 414 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 2qewA1 PRO 414 HG2 -0.03 -0.03 0.06 -0.04 2.03 1.99 2qewA1 PRO 414 HG3 -0.03 0.01 0.10 -0.04 2.03 2.06 2qewA1 PRO 414 HD2 -0.05 0.02 0.21 -0.04 3.68 3.82 2qewA1 PRO 414 HD3 -0.03 0.27 0.20 -0.04 3.65 4.05 2qewA1 ILE 415 H -0.03 0.01 -0.45 -0.55 8.25 7.23 2qewA1 ILE 415 HA 0.00 0.27 0.90 -0.75 4.18 4.59 2qewA1 ILE 415 HB 0.01 0.10 0.29 -0.04 1.89 2.25 2qewA1 ILE 415 HG12 -0.03 -0.09 -0.04 -0.04 1.49 1.29 2qewA1 ILE 415 HG13 -0.03 -0.06 -0.14 -0.04 1.21 0.94 2qewA1 ILE 415 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 2qewA1 ILE 415 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2qewA1 ILE 416 H -0.04 0.52 -0.25 -0.55 8.25 7.93 2qewA1 ILE 416 HA -0.06 0.06 0.57 -0.75 4.18 3.99 2qewA1 ILE 416 HB -0.22 0.07 0.13 -0.04 1.89 1.83 2qewA1 ILE 416 HG12 -1.66 -0.09 -0.10 -0.04 1.49 -0.40 2qewA1 ILE 416 HG13 -0.59 0.03 0.10 -0.04 1.21 0.72 2qewA1 ILE 416 HG23 -0.08 -0.00 -0.11 -0.04 0.93 0.70 2qewA1 ILE 416 HD13 -0.41 0.02 -0.01 -0.04 0.88 0.44 2qewA1 ASP 417 H 0.10 0.72 0.26 -0.55 8.40 8.93 2qewA1 ASP 417 HA 0.14 0.14 0.38 -0.75 4.63 4.53 2qewA1 ASP 417 HB2 0.21 0.01 -0.37 -0.04 2.71 2.52 2qewA1 ASP 417 HB3 0.32 -0.06 -0.07 -0.04 2.70 2.84 2qewA1 PRO 418 HA 0.19 0.14 0.39 -0.51 4.44 4.66 2qewA1 PRO 418 HB2 0.09 0.00 -0.01 -0.04 2.28 2.33 2qewA1 PRO 418 HB3 0.09 0.06 0.09 -0.04 2.02 2.22 2qewA1 PRO 418 HG2 0.13 -0.01 0.00 -0.04 2.03 2.12 2qewA1 PRO 418 HG3 0.09 0.05 0.03 -0.04 2.03 2.16 2qewA1 PRO 418 HD2 0.14 0.04 0.15 -0.04 3.68 3.97 2qewA1 PRO 418 HD3 0.10 0.24 0.14 -0.04 3.65 4.10 2qewA1 ALA 419 H 0.22 0.09 -0.48 -0.55 8.40 7.67 2qewA1 ALA 419 HA 0.03 0.18 0.77 -0.75 4.34 4.57 2qewA1 ALA 419 HB3 0.07 0.02 -0.00 -0.04 1.41 1.45 2qewA1 TRP 420 H 0.36 0.54 -0.33 -0.55 7.97 7.99 2qewA1 TRP 420 HA 0.01 0.01 0.30 -0.75 4.62 4.19 2qewA1 TRP 420 HB2 0.04 0.11 0.29 -0.04 3.23 3.63 2qewA1 TRP 420 HB3 0.06 0.09 0.23 -0.04 3.23 3.57 2qewA1 TRP 420 HD1 0.02 0.22 -0.04 -0.04 7.22 7.38 2qewA1 TRP 420 HE1 -0.01 -0.03 -0.07 -0.04 10.20 10.05 2qewA1 TRP 420 HE3 -0.05 0.12 0.07 -0.04 7.59 7.69 2qewA1 TRP 420 HZ2 -0.06 -0.06 -0.03 -0.04 7.44 7.25 2qewA1 TRP 420 HZ3 -0.15 0.17 0.05 -0.04 7.13 7.17 2qewA1 TRP 420 HH2 -0.12 0.01 0.04 -0.04 7.19 7.08 2qewA1 GLU 421 H -0.57 0.07 -0.34 -0.55 8.60 7.22 2qewA1 GLU 421 HA -0.52 0.31 0.79 -0.75 4.29 4.12 2qewA1 GLU 421 HB2 -0.57 -0.07 0.18 -0.04 2.09 1.58 2qewA1 GLU 421 HB3 -1.09 0.08 0.11 -0.04 1.99 1.05 2qewA1 GLU 421 HG2 -3.11 0.01 -0.17 -0.04 2.34 -0.97 2qewA1 GLU 421 HG3 -0.81 0.01 -0.05 -0.04 2.34 1.45 2qewA1 SER 422 H -0.17 0.39 -0.26 -0.55 8.46 7.88 2qewA1 SER 422 HA -0.13 0.09 0.58 -0.75 4.49 4.27 2qewA1 SER 422 HB2 -0.07 -0.02 0.13 -0.04 3.95 3.94 2qewA1 SER 422 HB3 -0.09 0.15 0.12 -0.04 3.93 4.07 2qewA1 PRO 423 HA -0.11 0.09 0.28 -0.51 4.44 4.18 2qewA1 PRO 423 HB2 -0.07 0.01 -0.03 -0.04 2.28 2.15 2qewA1 PRO 423 HB3 -0.08 0.07 -0.02 -0.04 2.02 1.94 2qewA1 PRO 423 HG2 -0.07 0.00 0.06 -0.04 2.03 1.98 2qewA1 PRO 423 HG3 -0.10 0.10 0.06 -0.04 2.03 2.05 2qewA1 PRO 423 HD2 -0.08 0.03 0.19 -0.04 3.68 3.79 2qewA1 PRO 423 HD3 -0.11 0.17 0.31 -0.04 3.65 3.98 2qewA1 GLU 424 H -0.08 0.06 -0.28 -0.55 8.60 7.75 2qewA1 GLU 424 HA -0.07 0.08 0.46 -0.75 4.29 4.01 2qewA1 GLU 424 HB2 -0.06 0.00 0.02 -0.04 2.09 2.01 2qewA1 GLU 424 HB3 -0.05 0.03 0.02 -0.04 1.99 1.94 2qewA1 GLU 424 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 2qewA1 GLU 424 HG3 -0.05 0.02 0.00 -0.04 2.34 2.27 2qewA1 GLY 425 H -0.10 0.28 -0.44 -0.55 8.43 7.62 2qewA1 GLY 425 HA2 -0.10 0.13 0.24 -0.51 4.01 3.77 2qewA1 GLY 425 HA3 -0.09 0.05 0.32 -0.51 4.01 3.79 2qewA1 VAL 426 H -0.15 0.62 0.33 -0.55 8.24 8.48 2qewA1 VAL 426 HA -0.29 0.19 0.86 -0.75 4.13 4.14 2qewA1 VAL 426 HB -1.52 0.02 -0.05 -0.04 2.12 0.53 2qewA1 VAL 426 HG13 -0.47 -0.01 -0.15 -0.04 0.97 0.30 2qewA1 VAL 426 HG23 -0.27 0.03 -0.06 -0.04 0.95 0.62 2qewA1 PRO 427 HA -0.05 0.22 0.39 -0.51 4.44 4.49 2qewA1 PRO 427 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 2qewA1 PRO 427 HB3 -0.01 -0.02 -0.02 -0.04 2.02 1.93 2qewA1 PRO 427 HG2 0.10 0.00 0.14 -0.04 2.03 2.23 2qewA1 PRO 427 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2qewA1 PRO 427 HD2 -0.18 0.04 0.15 -0.04 3.68 3.65 2qewA1 PRO 427 HD3 -0.11 0.18 0.18 -0.04 3.65 3.86 2qewA1 ILE 428 H -0.03 0.81 0.38 -0.55 8.25 8.86 2qewA1 ILE 428 HA 0.11 0.08 0.58 -0.75 4.18 4.20 2qewA1 ILE 428 HB -0.01 0.02 0.13 -0.04 1.89 2.00 2qewA1 ILE 428 HG12 -0.01 0.19 0.03 -0.04 1.49 1.66 2qewA1 ILE 428 HG13 0.05 -0.06 -0.12 -0.04 1.21 1.03 2qewA1 ILE 428 HG23 0.10 -0.04 -0.16 -0.04 0.93 0.78 2qewA1 ILE 428 HD13 0.09 -0.03 -0.31 -0.04 0.88 0.59 2qewA1 GLU 429 H 0.10 0.63 0.45 -0.55 8.60 9.24 2qewA1 GLU 429 HA 0.07 0.22 0.95 -0.75 4.29 4.77 2qewA1 GLU 429 HB2 0.02 0.01 0.13 -0.04 2.09 2.20 2qewA1 GLU 429 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 2qewA1 GLU 429 HG2 0.03 0.04 -0.09 -0.04 2.34 2.27 2qewA1 GLU 429 HG3 0.06 0.09 -0.10 -0.04 2.34 2.35 2qewA1 GLY 430 H 0.12 0.20 0.29 -0.55 8.43 8.49 2qewA1 GLY 430 HA2 0.16 0.30 0.75 -0.51 4.01 4.72 2qewA1 GLY 430 HA3 0.24 -0.03 0.29 -0.51 4.01 4.01 2qewA1 ILE 431 H 0.11 0.75 0.30 -0.55 8.25 8.86 2qewA1 ILE 431 HA 0.01 0.21 0.97 -0.75 4.18 4.62 2qewA1 ILE 431 HB 0.04 0.00 0.03 -0.04 1.89 1.92 2qewA1 ILE 431 HG12 0.16 0.00 -0.10 -0.04 1.49 1.51 2qewA1 ILE 431 HG13 0.18 -0.05 -0.44 -0.04 1.21 0.87 2qewA1 ILE 431 HG23 -0.35 -0.02 -0.23 -0.04 0.93 0.30 2qewA1 ILE 431 HD13 0.51 0.01 -0.14 -0.04 0.88 1.22 2qewA1 ILE 432 H -0.15 0.63 0.33 -0.55 8.25 8.51 2qewA1 ILE 432 HA -0.03 0.18 0.98 -0.75 4.18 4.55 2qewA1 ILE 432 HB -0.07 -0.05 0.11 -0.04 1.89 1.83 2qewA1 ILE 432 HG12 0.13 -0.01 -0.22 -0.04 1.49 1.35 2qewA1 ILE 432 HG13 0.10 -0.02 -0.33 -0.04 1.21 0.92 2qewA1 ILE 432 HG23 0.11 -0.01 -0.27 -0.04 0.93 0.73 2qewA1 ILE 432 HD13 0.09 -0.01 -0.21 -0.04 0.88 0.71 2qewA1 PHE 433 H -0.10 0.74 0.43 -0.55 8.34 8.86 2qewA1 PHE 433 HA -0.08 0.28 1.00 -0.75 4.62 5.07 2qewA1 PHE 433 HB2 -0.05 0.01 0.13 -0.04 3.15 3.20 2qewA1 PHE 433 HB3 -0.09 0.02 0.14 -0.04 3.06 3.09 2qewA1 PHE 433 HD2 -0.17 0.08 0.02 -0.04 7.28 7.17 2qewA1 PHE 433 HE2 -0.26 0.06 -0.04 -0.04 7.38 7.10 2qewA1 PHE 433 HZ -0.66 0.00 -0.06 -0.04 7.32 6.56 2qewA1 GLY 434 H 0.18 0.40 0.36 -0.55 8.43 8.83 2qewA1 GLY 434 HA2 -0.69 0.24 0.84 -0.51 4.01 3.89 2qewA1 GLY 434 HA3 -0.24 -0.04 0.31 -0.51 4.01 3.53 2qewA1 GLY 435 H -0.31 0.43 0.35 -0.55 8.43 8.35 2qewA1 GLY 435 HA2 -0.07 0.02 0.45 -0.51 4.01 3.90 2qewA1 GLY 435 HA3 -0.02 0.27 0.48 -0.51 4.01 4.22 2qewA1 ARG 436 H -0.09 0.18 0.19 -0.55 8.46 8.19 2qewA1 ARG 436 HA 0.14 0.04 0.87 -0.75 4.34 4.63 2qewA1 ARG 436 HB2 -0.51 0.07 0.14 -0.04 1.90 1.56 2qewA1 ARG 436 HB3 -0.18 0.00 0.30 -0.04 1.80 1.88 2qewA1 ARG 436 HG2 -0.04 -0.04 -0.20 -0.04 1.67 1.35 2qewA1 ARG 436 HG3 -0.25 -0.02 0.01 -0.04 1.67 1.36 2qewA1 ARG 436 HD2 -0.20 0.12 0.08 -0.04 3.22 3.17 2qewA1 ARG 436 HD3 -0.09 0.01 0.00 -0.04 3.22 3.10 2qewA1 ARG 437 H 0.11 0.19 0.02 -0.55 8.46 8.23 2qewA1 ARG 437 HA 0.01 0.16 0.87 -0.75 4.34 4.64 2qewA1 ARG 437 HB2 0.03 0.03 0.08 -0.04 1.90 2.01 2qewA1 ARG 437 HB3 0.01 0.09 0.04 -0.04 1.80 1.90 2qewA1 ARG 437 HG2 0.04 -0.02 -0.41 -0.04 1.67 1.25 2qewA1 ARG 437 HG3 0.06 0.01 -0.11 -0.04 1.67 1.59 2qewA1 ARG 437 HD2 -0.02 0.12 -0.13 -0.04 3.22 3.14 2qewA1 ARG 437 HD3 -0.04 0.07 -0.34 -0.04 3.22 2.86 2qewA1 PRO 438 HA 0.08 0.29 0.50 -0.51 4.44 4.81 2qewA1 PRO 438 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 2qewA1 PRO 438 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2qewA1 PRO 438 HG2 0.00 -0.03 0.02 -0.04 2.03 1.99 2qewA1 PRO 438 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 2qewA1 PRO 438 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 2qewA1 PRO 438 HD3 0.02 0.15 -0.03 -0.04 3.65 3.75 2qewA1 ALA 439 H -0.03 0.14 -0.32 -0.55 8.40 7.64 2qewA1 ALA 439 HA -0.14 0.21 0.87 -0.75 4.34 4.53 2qewA1 ALA 439 HB3 -0.07 -0.00 -0.07 -0.04 1.41 1.22 2qewA1 GLY 440 H -0.38 0.19 0.04 -0.55 8.43 7.73 2qewA1 GLY 440 HA2 -0.85 -0.06 0.32 -0.51 4.01 2.91 2qewA1 GLY 440 HA3 -2.97 0.03 0.06 -0.51 4.01 0.62 2qewA1 VAL 441 H -0.24 0.30 -0.41 -0.55 8.24 7.34 2qewA1 VAL 441 HA 0.32 0.14 0.67 -0.75 4.13 4.50 2qewA1 VAL 441 HB 0.06 -0.03 0.04 -0.04 2.12 2.15 2qewA1 VAL 441 HG13 0.33 0.05 -0.21 -0.04 0.97 1.10 2qewA1 VAL 441 HG23 0.06 0.01 -0.07 -0.04 0.95 0.90 2qewA1 PRO 442 HA -0.21 0.39 0.51 -0.51 4.44 4.62 2qewA1 PRO 442 HB2 0.13 -0.02 -0.19 -0.04 2.28 2.16 2qewA1 PRO 442 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.04 2qewA1 PRO 442 HG2 0.02 -0.05 -0.06 -0.04 2.03 1.90 2qewA1 PRO 442 HG3 0.06 0.19 -0.14 -0.04 2.03 2.09 2qewA1 PRO 442 HD2 0.25 0.02 0.08 -0.04 3.68 3.99 2qewA1 PRO 442 HD3 0.31 0.34 0.30 -0.04 3.65 4.56 2qewA1 LEU 443 H -0.78 0.25 0.15 -0.55 8.37 7.44 2qewA1 LEU 443 HA -0.38 0.27 0.52 -0.75 4.35 4.01 2qewA1 LEU 443 HB2 -0.73 -0.00 0.12 -0.04 1.64 0.99 2qewA1 LEU 443 HB3 -1.17 -0.05 0.10 -0.04 1.64 0.48 2qewA1 LEU 443 HG -0.51 0.01 -0.26 -0.04 1.64 0.84 2qewA1 LEU 443 HD13 -0.80 -0.00 0.00 -0.04 0.93 0.09 2qewA1 LEU 443 HD23 -1.23 -0.02 -0.06 -0.04 0.89 -0.46 2qewA1 VAL 444 H -0.18 0.17 -0.12 -0.55 8.24 7.57 2qewA1 VAL 444 HA -0.07 0.37 0.80 -0.75 4.13 4.47 2qewA1 VAL 444 HB -0.10 -0.01 -0.14 -0.04 2.12 1.83 2qewA1 VAL 444 HG13 -0.16 -0.04 -0.06 -0.04 0.97 0.68 2qewA1 VAL 444 HG23 0.19 0.01 -0.09 -0.04 0.95 1.01 2qewA1 TYR 445 H 0.01 0.61 0.31 -0.55 8.29 8.67 2qewA1 TYR 445 HA 0.23 0.25 0.47 -0.75 4.56 4.75 2qewA1 TYR 445 HB2 0.14 0.00 -0.12 -0.04 3.06 3.04 2qewA1 TYR 445 HB3 0.10 0.02 -0.11 -0.04 2.98 2.95 2qewA1 TYR 445 HD2 0.10 0.03 -0.36 -0.04 7.15 6.88 2qewA1 TYR 445 HE2 -0.01 -0.01 -0.16 -0.04 6.85 6.63 2qewA1 GLU 446 H 0.56 0.61 0.29 -0.55 8.60 9.51 2qewA1 GLU 446 HA 0.21 0.19 1.07 -0.75 4.29 5.00 2qewA1 GLU 446 HB2 0.66 -0.02 -0.09 -0.04 2.09 2.59 2qewA1 GLU 446 HB3 0.59 -0.09 0.09 -0.04 1.99 2.54 2qewA1 GLU 446 HG2 0.15 0.22 -0.16 -0.04 2.34 2.51 2qewA1 GLU 446 HG3 -0.44 0.03 0.00 -0.04 2.34 1.89 2qewA1 ALA 447 H 0.02 0.69 0.30 -0.55 8.40 8.87 2qewA1 ALA 447 HA 0.25 0.08 0.50 -0.75 4.34 4.41 2qewA1 ALA 447 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 2qewA1 LEU 448 H 0.91 0.12 0.17 -0.55 8.37 9.02 2qewA1 LEU 448 HA 0.24 0.15 0.38 -0.75 4.35 4.37 2qewA1 LEU 448 HB2 -0.06 -0.08 0.05 -0.04 1.64 1.51 2qewA1 LEU 448 HB3 -0.03 0.02 0.08 -0.04 1.64 1.67 2qewA1 LEU 448 HG -0.15 0.02 0.06 -0.04 1.64 1.53 2qewA1 LEU 448 HD13 -0.35 0.02 -0.05 -0.04 0.93 0.50 2qewA1 LEU 448 HD23 -0.53 0.02 -0.04 -0.04 0.89 0.30 2qewA1 SER 449 H 0.25 0.15 -0.16 -0.55 8.46 8.15 2qewA1 SER 449 HA 0.19 0.25 0.47 -0.75 4.49 4.64 2qewA1 SER 449 HB2 0.18 -0.02 0.15 -0.04 3.95 4.22 2qewA1 SER 449 HB3 0.13 0.26 -0.11 -0.04 3.93 4.16 2qewA1 TRP 450 H 0.36 0.26 0.13 -0.55 7.97 8.18 2qewA1 TRP 450 HA 0.15 0.18 0.49 -0.75 4.62 4.69 2qewA1 TRP 450 HB2 0.08 0.13 0.11 -0.04 3.23 3.52 2qewA1 TRP 450 HB3 0.08 -0.06 0.14 -0.04 3.23 3.35 2qewA1 TRP 450 HD1 0.12 -0.04 -0.09 -0.04 7.22 7.16 2qewA1 TRP 450 HE1 0.21 0.34 -0.06 -0.04 10.20 10.64 2qewA1 TRP 450 HE3 0.16 0.08 -0.04 -0.04 7.59 7.75 2qewA1 TRP 450 HZ2 0.19 0.08 -0.02 -0.04 7.44 7.66 2qewA1 TRP 450 HZ3 0.25 0.11 -0.07 -0.04 7.13 7.38 2qewA1 TRP 450 HH2 0.19 0.01 -0.07 -0.04 7.19 7.28 2qewA1 GLN 451 H 0.29 0.13 -0.07 -0.55 8.47 8.26 2qewA1 GLN 451 HA 0.11 0.11 0.32 -0.75 4.36 4.15 2qewA1 GLN 451 HB2 0.15 -0.04 0.04 -0.04 2.15 2.27 2qewA1 GLN 451 HB3 0.14 0.05 -0.04 -0.04 2.02 2.13 2qewA1 GLN 451 HG2 0.18 0.03 0.01 -0.04 2.40 2.58 2qewA1 GLN 451 HG3 0.26 0.05 0.02 -0.04 2.39 2.68 2qewA1 GLN 451 HE21 0.18 0.07 0.05 -0.04 6.97 7.23 2qewA1 GLN 451 HE22 0.29 0.09 0.02 -0.04 7.69 8.06 2qewA1 HIS 452 H 0.21 0.04 -0.28 -0.55 8.41 7.84 2qewA1 HIS 452 HA 0.07 0.09 0.49 -0.75 4.63 4.53 2qewA1 HIS 452 HB2 0.03 0.04 0.06 -0.04 3.26 3.35 2qewA1 HIS 452 HB3 0.07 -0.11 0.10 -0.04 3.20 3.22 2qewA1 HIS 452 HD2 0.01 -0.03 0.05 -0.04 6.97 6.96 2qewA1 HIS 452 HE1 0.05 0.41 0.04 -0.04 7.75 8.20 2qewA1 GLY 453 H 0.05 0.51 -0.24 -0.55 8.43 8.21 2qewA1 GLY 453 HA2 -0.09 -0.00 0.40 -0.51 4.01 3.81 2qewA1 GLY 453 HA3 -0.10 0.14 0.32 -0.51 4.01 3.86 2qewA1 VAL 454 H -0.20 0.51 -0.13 -0.55 8.24 7.86 2qewA1 VAL 454 HA -0.16 0.05 0.43 -0.75 4.13 3.70 2qewA1 VAL 454 HB -0.01 0.05 0.10 -0.04 2.12 2.22 2qewA1 VAL 454 HG13 0.10 -0.00 -0.05 -0.04 0.97 0.98 2qewA1 VAL 454 HG23 -0.31 0.05 -0.10 -0.04 0.95 0.55 2qewA1 PHE 455 H 0.14 0.46 -0.17 -0.55 8.34 8.22 2qewA1 PHE 455 HA 0.01 -0.02 0.45 -0.75 4.62 4.31 2qewA1 PHE 455 HB2 0.05 -0.05 0.13 -0.04 3.15 3.23 2qewA1 PHE 455 HB3 0.06 0.16 0.20 -0.04 3.06 3.43 2qewA1 PHE 455 HD2 0.06 0.04 -0.10 -0.04 7.28 7.24 2qewA1 PHE 455 HE2 0.10 0.00 -0.10 -0.04 7.38 7.34 2qewA1 PHE 455 HZ 0.10 -0.01 -0.07 -0.04 7.32 7.30 2qewA1 VAL 456 H -0.05 0.52 -0.18 -0.55 8.24 7.97 2qewA1 VAL 456 HA -0.21 0.02 0.33 -0.75 4.13 3.51 2qewA1 VAL 456 HB -0.08 0.12 0.12 -0.04 2.12 2.24 2qewA1 VAL 456 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 2qewA1 VAL 456 HG23 -0.13 0.04 -0.05 -0.04 0.95 0.77 2qewA1 GLY 457 H -0.69 0.53 -0.13 -0.55 8.43 7.60 2qewA1 GLY 457 HA2 -1.94 0.00 0.51 -0.51 4.01 2.07 2qewA1 GLY 457 HA3 -2.66 0.07 0.33 -0.51 4.01 1.24 2qewA1 ALA 458 H -0.34 0.54 -0.17 -0.55 8.40 7.87 2qewA1 ALA 458 HA 0.36 -0.06 0.38 -0.75 4.34 4.27 2qewA1 ALA 458 HB3 0.13 0.01 0.10 -0.04 1.41 1.61 2qewA1 ALA 459 H -0.41 0.40 -0.43 -0.55 8.40 7.42 2qewA1 ALA 459 HA -0.13 0.04 0.46 -0.75 4.34 3.95 2qewA1 ALA 459 HB3 -0.51 -0.02 0.03 -0.04 1.41 0.87 2qewA1 MET 460 H -0.22 0.27 -0.42 -0.55 8.47 7.55 2qewA1 MET 460 HA -0.05 0.01 0.30 -0.75 4.52 4.03 2qewA1 MET 460 HB2 -0.16 -0.08 0.07 -0.04 2.15 1.95 2qewA1 MET 460 HB3 -0.06 0.04 -0.00 -0.04 2.03 1.97 2qewA1 MET 460 HG2 0.03 0.01 0.06 -0.04 2.63 2.69 2qewA1 MET 460 HG3 -0.33 0.18 0.20 -0.04 2.56 2.57 2qewA1 MET 460 HE3 0.06 0.09 0.10 -0.04 2.10 2.31 2qewA1 ARG 461 H -0.05 0.24 0.22 -0.55 8.46 8.32 2qewA1 ARG 461 HA -0.23 0.17 0.82 -0.75 4.34 4.35 2qewA1 ARG 461 HB2 -0.21 -0.05 -0.04 -0.04 1.90 1.56 2qewA1 ARG 461 HB3 -0.32 -0.04 -0.10 -0.04 1.80 1.30 2qewA1 ARG 461 HG2 -1.05 -0.06 -0.17 -0.04 1.67 0.34 2qewA1 ARG 461 HG3 -0.35 0.28 -0.52 -0.04 1.67 1.04 2qewA1 ARG 461 HD2 -0.36 -0.01 -0.13 -0.04 3.22 2.69 2qewA1 ARG 461 HD3 -0.30 -0.04 -0.11 -0.04 3.22 2.73 2qewA1 SER 462 H -0.14 0.61 0.26 -0.55 8.46 8.64 2qewA1 SER 462 HA -0.06 0.18 0.73 -0.75 4.49 4.58 2qewA1 SER 462 HB2 -0.05 0.06 -0.30 -0.04 3.95 3.62 2qewA1 SER 462 HB3 -0.06 -0.01 -0.08 -0.04 3.93 3.75 2qewA1 GLU 463 H -0.07 0.60 0.35 -0.55 8.60 8.94 2qewA1 GLU 463 HA -0.06 0.11 0.70 -0.75 4.29 4.28 2qewA1 GLU 463 HB2 -0.04 0.04 0.18 -0.04 2.09 2.23 2qewA1 GLU 463 HB3 -0.07 -0.01 0.19 -0.04 1.99 2.06 2qewA1 GLU 463 HG2 -0.04 0.10 0.02 -0.04 2.34 2.38 2qewA1 GLU 463 HG3 -0.04 -0.10 -0.12 -0.04 2.34 2.03 2qewA1 ALA 464 H -0.05 0.48 0.38 -0.55 8.40 8.66 2qewA1 ALA 464 HA -0.05 0.15 0.34 -0.75 4.34 4.03 2qewA1 ALA 464 HB3 -0.04 -0.02 0.13 -0.04 1.41 1.44 2qewA1 GLY 472 HA2 -0.03 -0.11 -1.52 -0.51 4.01 1.84 2qewA1 GLY 472 HA3 -0.03 0.11 1.09 -0.51 4.01 4.67 2qewA1 LYS 473 H -0.03 -0.02 -0.07 -0.55 8.42 7.75 2qewA1 LYS 473 HA -0.02 0.16 0.55 -0.75 4.32 4.25 2qewA1 LYS 473 HB2 -0.02 -0.04 0.15 -0.04 1.87 1.92 2qewA1 LYS 473 HB3 -0.02 0.13 -0.07 -0.04 1.79 1.80 2qewA1 LYS 473 HG2 -0.02 -0.04 -0.16 -0.04 1.46 1.20 2qewA1 LYS 473 HG3 -0.01 -0.03 -0.11 -0.04 1.46 1.26 2qewA1 LYS 473 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 2qewA1 LYS 473 HD3 -0.01 0.07 -0.11 -0.04 1.68 1.58 2qewA1 LYS 473 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2qewA1 LYS 473 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2qewA1 VAL 474 H -0.03 0.13 0.12 -0.55 8.24 7.91 2qewA1 VAL 474 HA -0.03 0.19 0.81 -0.75 4.13 4.34 2qewA1 VAL 474 HB -0.03 -0.07 0.10 -0.04 2.12 2.08 2qewA1 VAL 474 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 2qewA1 VAL 474 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 2qewA1 ILE 475 H -0.06 0.20 0.06 -0.55 8.25 7.91 2qewA1 ILE 475 HA -0.09 0.19 0.79 -0.75 4.18 4.32 2qewA1 ILE 475 HB -0.12 -0.02 0.12 -0.04 1.89 1.83 2qewA1 ILE 475 HG12 -0.06 -0.07 -0.16 -0.04 1.49 1.16 2qewA1 ILE 475 HG13 -0.06 0.01 -0.06 -0.04 1.21 1.05 2qewA1 ILE 475 HG23 -0.17 0.01 -0.23 -0.04 0.93 0.51 2qewA1 ILE 475 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.71 2qewA1 MET 476 H -0.10 0.62 0.24 -0.55 8.47 8.68 2qewA1 MET 476 HA -0.08 0.15 0.86 -0.75 4.52 4.69 2qewA1 MET 476 HB2 -0.03 0.08 0.09 -0.04 2.15 2.24 2qewA1 MET 476 HB3 -0.04 -0.06 -0.01 -0.04 2.03 1.88 2qewA1 MET 476 HG2 -0.04 -0.07 0.00 -0.04 2.63 2.48 2qewA1 MET 476 HG3 -0.07 0.16 0.14 -0.04 2.56 2.76 2qewA1 MET 476 HE3 -0.04 -0.00 -0.15 -0.04 2.10 1.87 2qewA1 HIS 477 H 0.00 0.09 0.20 -0.55 8.41 8.16 2qewA1 HIS 477 HA -0.27 0.26 0.86 -0.75 4.63 4.73 2qewA1 HIS 477 HB2 -0.46 -0.08 0.17 -0.04 3.26 2.86 2qewA1 HIS 477 HB3 -0.83 0.08 0.05 -0.04 3.20 2.46 2qewA1 HIS 477 HD2 -0.21 -0.05 0.06 -0.04 6.97 6.73 2qewA1 HIS 477 HE1 -0.21 -0.02 -0.16 -0.04 7.75 7.32 2qewA1 ASP 478 H -0.11 0.63 0.03 -0.55 8.40 8.41 2qewA1 ASP 478 HA -0.04 0.09 0.53 -0.75 4.63 4.46 2qewA1 ASP 478 HB2 -0.04 0.07 -0.22 -0.04 2.71 2.48 2qewA1 ASP 478 HB3 -0.03 0.01 0.05 -0.04 2.70 2.70 2qewA1 PRO 479 HA -0.05 0.25 0.49 -0.51 4.44 4.62 2qewA1 PRO 479 HB2 0.06 -0.02 -0.00 -0.04 2.28 2.28 2qewA1 PRO 479 HB3 0.12 0.28 0.22 -0.04 2.02 2.59 2qewA1 PRO 479 HG2 -0.18 -0.03 0.07 -0.04 2.03 1.84 2qewA1 PRO 479 HG3 -0.31 0.04 0.06 -0.04 2.03 1.78 2qewA1 PRO 479 HD2 -0.02 0.08 0.03 -0.04 3.68 3.74 2qewA1 PRO 479 HD3 -0.04 0.16 0.02 -0.04 3.65 3.76 2qewA1 PHE 480 H -0.32 0.51 0.31 -0.55 8.34 8.28 2qewA1 PHE 480 HA -0.16 0.04 0.36 -0.75 4.62 4.09 2qewA1 PHE 480 HB2 0.10 0.10 -0.26 -0.04 3.15 3.05 2qewA1 PHE 480 HB3 0.21 -0.00 0.13 -0.04 3.06 3.36 2qewA1 PHE 480 HD2 0.02 -0.02 -0.22 -0.04 7.28 7.02 2qewA1 PHE 480 HE2 -1.26 0.02 -0.06 -0.04 7.38 6.03 2qewA1 PHE 480 HZ -0.68 -0.03 0.07 -0.04 7.32 6.64 2qewA1 ALA 481 H 0.04 0.46 -0.43 -0.55 8.40 7.92 2qewA1 ALA 481 HA 0.10 -0.02 0.14 -0.75 4.34 3.81 2qewA1 ALA 481 HB3 0.16 0.06 -0.13 -0.04 1.41 1.47 2qewA1 MET 482 H -0.07 0.64 -0.27 -0.55 8.47 8.23 2qewA1 MET 482 HA 0.03 0.19 0.72 -0.75 4.52 4.70 2qewA1 MET 482 HB2 -0.71 0.13 -0.02 -0.04 2.15 1.50 2qewA1 MET 482 HB3 -1.43 -0.08 0.02 -0.04 2.03 0.49 2qewA1 MET 482 HG2 0.18 0.23 -0.24 -0.04 2.63 2.77 2qewA1 MET 482 HG3 0.10 -0.02 -0.03 -0.04 2.56 2.58 2qewA1 MET 482 HE3 0.02 0.04 -0.07 -0.04 2.10 2.05 2qewA1 ARG 483 H -0.18 0.07 -0.18 -0.55 8.46 7.62 2qewA1 ARG 483 HA -0.09 0.06 0.28 -0.75 4.34 3.83 2qewA1 ARG 483 HB2 -0.06 -0.08 0.13 -0.04 1.90 1.84 2qewA1 ARG 483 HB3 -0.12 0.01 0.09 -0.04 1.80 1.74 2qewA1 ARG 483 HG2 -0.02 0.14 0.10 -0.04 1.67 1.84 2qewA1 ARG 483 HG3 0.03 -0.09 0.05 -0.04 1.67 1.61 2qewA1 ARG 483 HD2 0.02 -0.03 0.08 -0.04 3.22 3.25 2qewA1 ARG 483 HD3 0.01 0.26 0.12 -0.04 3.22 3.56 2qewA1 PRO 484 HA -0.29 0.15 0.59 -0.51 4.44 4.38 2qewA1 PRO 484 HB2 -1.48 0.02 -0.09 -0.04 2.28 0.69 2qewA1 PRO 484 HB3 -0.43 -0.04 0.06 -0.04 2.02 1.57 2qewA1 PRO 484 HG2 -0.61 0.02 -0.03 -0.04 2.03 1.37 2qewA1 PRO 484 HG3 -0.31 0.01 -0.01 -0.04 2.03 1.68 2qewA1 PRO 484 HD2 -0.65 0.18 -0.23 -0.04 3.68 2.94 2qewA1 PRO 484 HD3 -0.26 -0.00 -0.00 -0.04 3.65 3.35 2qewA1 PHE 485 H -0.43 0.58 -0.53 -0.55 8.34 7.41 2qewA1 PHE 485 HA -0.11 0.18 0.79 -0.75 4.62 4.73 2qewA1 PHE 485 HB2 -0.26 0.05 -0.05 -0.04 3.15 2.85 2qewA1 PHE 485 HB3 -0.11 -0.07 0.00 -0.04 3.06 2.84 2qewA1 PHE 485 HD2 -0.17 0.10 -0.10 -0.04 7.28 7.07 2qewA1 PHE 485 HE2 -0.15 -0.02 -0.06 -0.04 7.38 7.11 2qewA1 PHE 485 HZ -0.07 -0.07 -0.05 -0.04 7.32 7.09 2qewA1 PHE 486 H -0.21 0.23 0.00 -0.55 8.34 7.81 2qewA1 PHE 486 HA -0.12 -0.02 0.53 -0.75 4.62 4.26 2qewA1 PHE 486 HB2 -0.15 0.18 0.22 -0.04 3.15 3.37 2qewA1 PHE 486 HB3 -0.23 0.11 0.12 -0.04 3.06 3.03 2qewA1 PHE 486 HD2 -0.44 0.08 0.09 -0.04 7.28 6.96 2qewA1 PHE 486 HE2 -1.21 -0.04 -0.06 -0.04 7.38 6.02 2qewA1 PHE 486 HZ -0.66 0.01 -0.11 -0.04 7.32 6.51 2qewA1 GLY 487 H 0.16 0.13 0.26 -0.55 8.43 8.43 2qewA1 GLY 487 HA2 0.07 0.02 0.62 -0.51 4.01 4.22 2qewA1 GLY 487 HA3 0.18 0.23 0.50 -0.51 4.01 4.41 2qewA1 TYR 488 H -0.02 0.16 -0.16 -0.55 8.29 7.72 2qewA1 TYR 488 HA 0.04 0.11 0.65 -0.75 4.56 4.61 2qewA1 TYR 488 HB2 0.00 0.06 0.19 -0.04 3.06 3.28 2qewA1 TYR 488 HB3 0.01 0.06 -0.21 -0.04 2.98 2.80 2qewA1 TYR 488 HD2 0.03 -0.07 -0.23 -0.04 7.15 6.84 2qewA1 TYR 488 HE2 0.08 -0.01 -0.32 -0.04 6.85 6.55 2qewA1 ASN 489 H 0.17 0.53 0.02 -0.55 8.53 8.71 2qewA1 ASN 489 HA -0.06 0.00 0.06 -0.75 4.76 4.00 2qewA1 ASN 489 HB2 0.03 0.28 -0.15 -0.04 2.88 2.99 2qewA1 ASN 489 HB3 0.10 -0.09 0.09 -0.04 2.79 2.85 2qewA1 ASN 489 HD21 -0.05 -0.15 -0.01 -0.04 7.03 6.78 2qewA1 ASN 489 HD22 -0.04 0.82 -0.05 -0.04 7.74 8.42 2qewA1 PHE 490 H -0.16 0.20 0.22 -0.55 8.34 8.06 2qewA1 PHE 490 HA -0.78 0.12 0.44 -0.75 4.62 3.65 2qewA1 PHE 490 HB2 -1.18 0.15 0.19 -0.04 3.15 2.28 2qewA1 PHE 490 HB3 -0.44 -0.03 0.17 -0.04 3.06 2.72 2qewA1 PHE 490 HD2 -0.75 0.01 -0.01 -0.04 7.28 6.49 2qewA1 PHE 490 HE2 0.00 0.02 -0.06 -0.04 7.38 7.30 2qewA1 PHE 490 HZ 0.15 -0.00 0.02 -0.04 7.32 7.45 2qewA1 GLY 491 H -0.16 0.11 -0.10 -0.55 8.43 7.73 2qewA1 GLY 491 HA2 -0.34 0.04 0.47 -0.51 4.01 3.67 2qewA1 GLY 491 HA3 -0.14 0.10 0.25 -0.51 4.01 3.70 2qewA1 LYS 492 H -0.02 0.13 -0.29 -0.55 8.42 7.69 2qewA1 LYS 492 HA 0.07 0.03 0.49 -0.75 4.32 4.15 2qewA1 LYS 492 HB2 0.28 0.19 0.06 -0.04 1.87 2.36 2qewA1 LYS 492 HB3 0.18 0.02 0.01 -0.04 1.79 1.96 2qewA1 LYS 492 HG2 0.04 -0.07 0.00 -0.04 1.46 1.38 2qewA1 LYS 492 HG3 0.06 0.02 0.01 -0.04 1.46 1.52 2qewA1 LYS 492 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2qewA1 LYS 492 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2qewA1 LYS 492 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 2qewA1 LYS 492 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2qewA1 TYR 493 H 0.03 0.43 -0.18 -0.55 8.29 8.03 2qewA1 TYR 493 HA 0.33 0.06 0.51 -0.75 4.56 4.71 2qewA1 TYR 493 HB2 -0.53 0.03 0.03 -0.04 3.06 2.55 2qewA1 TYR 493 HB3 -0.27 0.11 0.22 -0.04 2.98 3.00 2qewA1 TYR 493 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.03 2qewA1 TYR 493 HE2 -0.70 0.02 -0.05 -0.04 6.85 6.08 2qewA1 LEU 494 H -0.15 0.63 -0.05 -0.55 8.37 8.26 2qewA1 LEU 494 HA -0.09 0.01 0.48 -0.75 4.35 4.00 2qewA1 LEU 494 HB2 -0.23 0.20 0.24 -0.04 1.64 1.80 2qewA1 LEU 494 HB3 -0.08 -0.12 0.03 -0.04 1.64 1.43 2qewA1 LEU 494 HG -1.01 0.17 0.07 -0.04 1.64 0.82 2qewA1 LEU 494 HD13 -0.49 -0.03 -0.00 -0.04 0.93 0.37 2qewA1 LEU 494 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2qewA1 ALA 495 H 0.03 0.55 -0.09 -0.55 8.40 8.35 2qewA1 ALA 495 HA 0.11 -0.09 0.46 -0.75 4.34 4.07 2qewA1 ALA 495 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 2qewA1 HIS 496 H 0.24 0.53 -0.25 -0.55 8.41 8.39 2qewA1 HIS 496 HA 0.07 0.01 0.37 -0.75 4.63 4.33 2qewA1 HIS 496 HB2 0.12 0.05 0.16 -0.04 3.26 3.54 2qewA1 HIS 496 HB3 0.11 0.10 0.20 -0.04 3.20 3.56 2qewA1 HIS 496 HD2 -0.07 -0.07 -0.05 -0.04 6.97 6.73 2qewA1 HIS 496 HE1 -0.06 -0.05 0.03 -0.04 7.75 7.63 2qewA1 TRP 497 H 0.32 0.58 -0.06 -0.55 7.97 8.26 2qewA1 TRP 497 HA 0.11 0.06 0.42 -0.75 4.62 4.46 2qewA1 TRP 497 HB2 -0.11 0.10 0.20 -0.04 3.23 3.37 2qewA1 TRP 497 HB3 0.07 -0.09 -0.04 -0.04 3.23 3.14 2qewA1 TRP 497 HD1 -0.94 0.17 -0.00 -0.04 7.22 6.41 2qewA1 TRP 497 HE1 -0.43 0.01 -0.06 -0.04 10.20 9.67 2qewA1 TRP 497 HE3 -0.07 -0.04 -0.08 -0.04 7.59 7.36 2qewA1 TRP 497 HZ2 0.39 -0.00 -0.11 -0.04 7.44 7.68 2qewA1 TRP 497 HZ3 0.09 -0.00 -0.10 -0.04 7.13 7.07 2qewA1 TRP 497 HH2 0.33 -0.01 -0.12 -0.04 7.19 7.36 2qewA1 LEU 498 H 0.32 0.63 -0.09 -0.55 8.37 8.69 2qewA1 LEU 498 HA 0.58 -0.05 0.36 -0.75 4.35 4.49 2qewA1 LEU 498 HB2 0.21 0.14 0.13 -0.04 1.64 2.09 2qewA1 LEU 498 HB3 0.27 -0.11 0.02 -0.04 1.64 1.78 2qewA1 LEU 498 HG 0.20 0.19 0.05 -0.04 1.64 2.03 2qewA1 LEU 498 HD13 0.13 -0.05 -0.11 -0.04 0.93 0.87 2qewA1 LEU 498 HD23 0.20 -0.02 -0.04 -0.04 0.89 0.99 2qewA1 SER 499 H 0.19 0.54 -0.36 -0.55 8.46 8.28 2qewA1 SER 499 HA 0.22 -0.06 0.39 -0.75 4.49 4.29 2qewA1 SER 499 HB2 0.07 -0.09 0.09 -0.04 3.95 3.97 2qewA1 SER 499 HB3 0.11 0.06 0.10 -0.04 3.93 4.15 2qewA1 MET 500 H 0.13 0.48 -0.43 -0.55 8.47 8.10 2qewA1 MET 500 HA -0.19 0.06 0.41 -0.75 4.52 4.05 2qewA1 MET 500 HB2 -0.05 0.08 0.09 -0.04 2.15 2.23 2qewA1 MET 500 HB3 -0.28 -0.05 0.03 -0.04 2.03 1.69 2qewA1 MET 500 HG2 -0.08 0.19 0.13 -0.04 2.63 2.84 2qewA1 MET 500 HG3 -0.01 -0.08 0.01 -0.04 2.56 2.44 2qewA1 MET 500 HE3 -0.50 0.04 -0.21 -0.04 2.10 1.39 2qewA1 ALA 501 H -0.12 0.33 -0.28 -0.55 8.40 7.78 2qewA1 ALA 501 HA -0.53 0.07 0.40 -0.75 4.34 3.53 2qewA1 ALA 501 HB3 -0.22 -0.01 0.09 -0.04 1.41 1.22 2qewA1 HIS 502 H -0.08 0.43 -0.44 -0.55 8.41 7.77 2qewA1 HIS 502 HA -0.08 0.12 0.74 -0.75 4.63 4.65 2qewA1 HIS 502 HB2 -0.04 0.12 0.05 -0.04 3.26 3.36 2qewA1 HIS 502 HB3 -0.04 -0.06 0.12 -0.04 3.20 3.18 2qewA1 HIS 502 HD2 0.04 0.09 -0.03 -0.04 6.97 7.03 2qewA1 HIS 502 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.63 2qewA1 ARG 503 H -0.19 0.31 -0.23 -0.55 8.46 7.79 2qewA1 ARG 503 HA -0.08 0.06 0.59 -0.75 4.34 4.15 2qewA1 ARG 503 HB2 -0.20 -0.00 0.16 -0.04 1.90 1.82 2qewA1 ARG 503 HB3 -0.41 0.03 0.14 -0.04 1.80 1.53 2qewA1 ARG 503 HG2 -0.14 0.09 -0.08 -0.04 1.67 1.50 2qewA1 ARG 503 HG3 -0.08 -0.04 0.06 -0.04 1.67 1.58 2qewA1 ARG 503 HD2 -0.08 0.00 0.05 -0.04 3.22 3.15 2qewA1 ARG 503 HD3 -0.36 -0.07 0.01 -0.04 3.22 2.76 2qewA1 PRO 504 HA -0.08 -0.03 0.43 -0.51 4.44 4.25 2qewA1 PRO 504 HB2 -0.05 0.03 0.09 -0.04 2.28 2.32 2qewA1 PRO 504 HB3 -0.04 -0.03 0.09 -0.04 2.02 2.00 2qewA1 PRO 504 HG2 -0.03 -0.00 0.11 -0.04 2.03 2.07 2qewA1 PRO 504 HG3 -0.03 0.02 0.13 -0.04 2.03 2.11 2qewA1 PRO 504 HD2 -0.06 0.08 0.23 -0.04 3.68 3.90 2qewA1 PRO 504 HD3 -0.04 0.27 0.35 -0.04 3.65 4.18 2qewA1 ALA 505 H -0.10 0.09 0.17 -0.55 8.40 8.01 2qewA1 ALA 505 HA -0.09 -0.03 0.30 -0.75 4.34 3.76 2qewA1 ALA 505 HB3 -0.05 0.05 -0.12 -0.04 1.41 1.25 2qewA1 ALA 506 H -0.27 0.38 -0.50 -0.55 8.40 7.47 2qewA1 ALA 506 HA -0.39 -0.01 0.35 -0.75 4.34 3.53 2qewA1 ALA 506 HB3 -0.95 -0.01 0.01 -0.04 1.41 0.42 2qewA1 LYS 507 H 0.00 0.72 0.31 -0.55 8.42 8.90 2qewA1 LYS 507 HA -0.07 0.06 0.85 -0.75 4.32 4.41 2qewA1 LYS 507 HB2 0.08 0.00 0.19 -0.04 1.87 2.10 2qewA1 LYS 507 HB3 0.02 -0.04 0.03 -0.04 1.79 1.77 2qewA1 LYS 507 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.35 2qewA1 LYS 507 HG3 -0.02 0.22 -0.02 -0.04 1.46 1.60 2qewA1 LYS 507 HD2 0.03 -0.10 -0.22 -0.04 1.69 1.37 2qewA1 LYS 507 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.56 2qewA1 LYS 507 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.87 2qewA1 LYS 507 HE3 -0.01 0.29 0.07 -0.04 2.99 3.30 2qewA1 LEU 508 H -0.14 0.16 -0.03 -0.55 8.37 7.81 2qewA1 LEU 508 HA -0.11 0.10 0.36 -0.75 4.35 3.95 2qewA1 LEU 508 HB2 -0.09 -0.07 0.08 -0.04 1.64 1.52 2qewA1 LEU 508 HB3 -0.36 0.01 -0.02 -0.04 1.64 1.23 2qewA1 LEU 508 HG -0.45 0.12 -0.10 -0.04 1.64 1.17 2qewA1 LEU 508 HD13 -0.43 -0.04 0.02 -0.04 0.93 0.44 2qewA1 LEU 508 HD23 -1.36 0.03 -0.27 -0.04 0.89 -0.75 2qewA1 PRO 509 HA 0.12 0.15 0.47 -0.51 4.44 4.68 2qewA1 PRO 509 HB2 0.21 -0.03 -0.37 -0.04 2.28 2.05 2qewA1 PRO 509 HB3 0.14 0.04 -0.38 -0.04 2.02 1.79 2qewA1 PRO 509 HG2 0.52 -0.06 -0.09 -0.04 2.03 2.36 2qewA1 PRO 509 HG3 0.18 0.03 -0.09 -0.04 2.03 2.11 2qewA1 PRO 509 HD2 0.18 -0.02 0.16 -0.04 3.68 3.95 2qewA1 PRO 509 HD3 0.17 0.31 0.23 -0.04 3.65 4.32 2qewA1 LYS 510 H 0.07 0.38 0.26 -0.55 8.42 8.58 2qewA1 LYS 510 HA -0.01 0.02 0.55 -0.75 4.32 4.13 2qewA1 LYS 510 HB2 -0.03 0.09 0.17 -0.04 1.87 2.06 2qewA1 LYS 510 HB3 -0.11 -0.05 0.10 -0.04 1.79 1.69 2qewA1 LYS 510 HG2 -0.99 -0.02 -0.13 -0.04 1.46 0.28 2qewA1 LYS 510 HG3 -0.21 -0.00 0.03 -0.04 1.46 1.24 2qewA1 LYS 510 HD2 0.05 -0.02 -0.18 -0.04 1.69 1.49 2qewA1 LYS 510 HD3 -0.14 -0.06 -0.14 -0.04 1.68 1.30 2qewA1 LYS 510 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 2qewA1 LYS 510 HE3 -0.06 0.26 -0.25 -0.04 2.99 2.89 2qewA1 ILE 511 H -0.15 0.14 0.18 -0.55 8.25 7.87 2qewA1 ILE 511 HA -0.11 0.34 1.08 -0.75 4.18 4.74 2qewA1 ILE 511 HB -0.02 -0.11 0.16 -0.04 1.89 1.87 2qewA1 ILE 511 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.40 2qewA1 ILE 511 HG13 0.15 0.14 -0.38 -0.04 1.21 1.08 2qewA1 ILE 511 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.83 2qewA1 ILE 511 HD13 -0.28 -0.02 -0.09 -0.04 0.88 0.44 2qewA1 PHE 512 H 0.03 0.72 0.47 -0.55 8.34 9.00 2qewA1 PHE 512 HA 0.04 0.17 1.14 -0.75 4.62 5.22 2qewA1 PHE 512 HB2 0.01 -0.05 -0.02 -0.04 3.15 3.05 2qewA1 PHE 512 HB3 0.07 0.08 0.06 -0.04 3.06 3.22 2qewA1 PHE 512 HD2 0.18 0.05 -0.21 -0.04 7.28 7.26 2qewA1 PHE 512 HE2 -0.12 0.01 -0.14 -0.04 7.38 7.09 2qewA1 PHE 512 HZ -0.14 0.07 -0.06 -0.04 7.32 7.16 2qewA1 HIS 513 H -0.06 0.72 0.38 -0.55 8.41 8.90 2qewA1 HIS 513 HA -0.08 0.34 0.89 -0.75 4.63 5.03 2qewA1 HIS 513 HB2 -0.38 -0.06 -0.13 -0.04 3.26 2.65 2qewA1 HIS 513 HB3 -1.43 -0.05 -0.00 -0.04 3.20 1.68 2qewA1 HIS 513 HD2 -0.01 -0.03 -0.16 -0.04 6.97 6.72 2qewA1 HIS 513 HE1 0.02 -0.01 -0.14 -0.04 7.75 7.58 2qewA1 VAL 514 H -0.56 0.61 0.42 -0.55 8.24 8.16 2qewA1 VAL 514 HA -0.37 0.34 1.12 -0.75 4.13 4.46 2qewA1 VAL 514 HB -1.65 -0.04 0.09 -0.04 2.12 0.48 2qewA1 VAL 514 HG13 -0.24 -0.02 -0.14 -0.04 0.97 0.53 2qewA1 VAL 514 HG23 -0.76 0.01 -0.08 -0.04 0.95 0.08 2qewA1 ASN 515 H -0.55 0.69 0.23 -0.55 8.53 8.36 2qewA1 ASN 515 HA -0.40 0.11 0.71 -0.75 4.76 4.43 2qewA1 ASN 515 HB2 -0.02 0.05 -0.07 -0.04 2.88 2.81 2qewA1 ASN 515 HB3 -0.12 0.25 -0.05 -0.04 2.79 2.83 2qewA1 ASN 515 HD21 0.02 0.49 0.03 -0.04 7.03 7.52 2qewA1 ASN 515 HD22 -0.02 0.51 0.01 -0.04 7.74 8.19 2qewA1 TRP 516 H -0.71 0.22 0.10 -0.55 7.97 7.03 2qewA1 TRP 516 HA -0.39 0.10 0.62 -0.75 4.62 4.19 2qewA1 TRP 516 HB2 -2.00 0.06 -0.01 -0.04 3.23 1.23 2qewA1 TRP 516 HB3 -0.68 -0.05 0.12 -0.04 3.23 2.58 2qewA1 TRP 516 HD1 -0.42 0.13 -0.00 -0.04 7.22 6.89 2qewA1 TRP 516 HE1 -0.28 0.06 -0.05 -0.04 10.20 9.88 2qewA1 TRP 516 HE3 -0.41 0.02 -0.07 -0.04 7.59 7.09 2qewA1 TRP 516 HZ2 0.02 0.03 -0.10 -0.04 7.44 7.36 2qewA1 TRP 516 HZ3 -0.31 -0.02 -0.04 -0.04 7.13 6.72 2qewA1 TRP 516 HH2 -0.06 0.01 -0.07 -0.04 7.19 7.03 2qewA1 PHE 517 H -0.00 0.08 -0.36 -0.55 8.34 7.52 2qewA1 PHE 517 HA 0.07 0.23 0.56 -0.75 4.62 4.72 2qewA1 PHE 517 HB2 0.04 -0.11 0.04 -0.04 3.15 3.07 2qewA1 PHE 517 HB3 0.24 0.05 0.05 -0.04 3.06 3.36 2qewA1 PHE 517 HD2 -0.28 0.05 -0.03 -0.04 7.28 6.98 2qewA1 PHE 517 HE2 -0.17 0.05 -0.05 -0.04 7.38 7.17 2qewA1 PHE 517 HZ 0.04 -0.03 -0.26 -0.04 7.32 7.02 2qewA1 ARG 518 H 0.08 0.12 -0.23 -0.55 8.46 7.88 2qewA1 ARG 518 HA 0.07 0.21 0.53 -0.75 4.34 4.40 2qewA1 ARG 518 HB2 -0.04 0.14 0.04 -0.04 1.90 2.00 2qewA1 ARG 518 HB3 -0.00 -0.16 -0.01 -0.04 1.80 1.59 2qewA1 ARG 518 HG2 -0.03 0.08 -0.09 -0.04 1.67 1.59 2qewA1 ARG 518 HG3 -0.07 -0.05 -0.22 -0.04 1.67 1.29 2qewA1 ARG 518 HD2 -0.11 0.25 -0.20 -0.04 3.22 3.12 2qewA1 ARG 518 HD3 -0.08 -0.13 -0.11 -0.04 3.22 2.86 2qewA1 LYS 519 H 0.03 0.76 0.39 -0.55 8.42 9.04 2qewA1 LYS 519 HA 0.04 0.10 0.80 -0.75 4.32 4.50 2qewA1 LYS 519 HB2 -0.04 0.07 0.09 -0.04 1.87 1.94 2qewA1 LYS 519 HB3 -0.09 -0.15 -0.11 -0.04 1.79 1.39 2qewA1 LYS 519 HG2 -0.44 -0.02 -0.51 -0.04 1.46 0.46 2qewA1 LYS 519 HG3 -0.02 0.08 -0.39 -0.04 1.46 1.09 2qewA1 LYS 519 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2qewA1 LYS 519 HD3 -0.13 -0.05 -0.02 -0.04 1.68 1.44 2qewA1 LYS 519 HE2 -0.74 -0.05 -0.05 -0.04 2.99 2.11 2qewA1 LYS 519 HE3 -0.10 -0.01 0.00 -0.04 2.99 2.84 2qewA1 ASP 520 H -0.02 0.50 0.19 -0.55 8.40 8.52 2qewA1 ASP 520 HA -0.01 0.18 0.72 -0.75 4.63 4.76 2qewA1 ASP 520 HB2 -0.01 -0.13 0.22 -0.04 2.71 2.75 2qewA1 ASP 520 HB3 0.00 0.09 0.12 -0.04 2.70 2.87 2qewA1 LYS 521 H -0.01 0.14 0.15 -0.55 8.42 8.15 2qewA1 LYS 521 HA -0.02 0.21 0.49 -0.75 4.32 4.24 2qewA1 LYS 521 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 2qewA1 LYS 521 HB3 -0.01 0.05 0.12 -0.04 1.79 1.90 2qewA1 LYS 521 HG2 -0.01 -0.11 0.18 -0.04 1.46 1.48 2qewA1 LYS 521 HG3 -0.01 0.02 0.06 -0.04 1.46 1.48 2qewA1 LYS 521 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 2qewA1 LYS 521 HD3 -0.01 0.04 0.03 -0.04 1.68 1.69 2qewA1 LYS 521 HE2 -0.00 0.01 0.01 -0.04 2.99 2.98 2qewA1 LYS 521 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 2qewA1 ASN 522 H -0.02 -0.05 -0.33 -0.55 8.53 7.58 2qewA1 ASN 522 HA -0.03 0.24 0.82 -0.75 4.76 5.04 2qewA1 ASN 522 HB2 -0.03 -0.07 -0.00 -0.04 2.88 2.74 2qewA1 ASN 522 HB3 -0.02 0.06 0.08 -0.04 2.79 2.87 2qewA1 ASN 522 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.90 2qewA1 ASN 522 HD22 -0.01 0.13 -0.06 -0.04 7.74 7.75 2qewA1 GLY 523 H -0.05 0.25 -0.27 -0.55 8.43 7.81 2qewA1 GLY 523 HA2 -0.10 0.11 0.23 -0.51 4.01 3.73 2qewA1 GLY 523 HA3 -0.10 0.17 0.58 -0.51 4.01 4.15 2qewA1 LYS 524 H -0.08 -0.10 -0.12 -0.55 8.42 7.57 2qewA1 LYS 524 HA -0.19 0.19 0.76 -0.75 4.32 4.32 2qewA1 LYS 524 HB2 -0.04 0.03 -0.04 -0.04 1.87 1.78 2qewA1 LYS 524 HB3 -0.03 -0.13 0.03 -0.04 1.79 1.63 2qewA1 LYS 524 HG2 0.03 0.23 -0.18 -0.04 1.46 1.50 2qewA1 LYS 524 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 2qewA1 LYS 524 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 2qewA1 LYS 524 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 2qewA1 LYS 524 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2qewA1 LYS 524 HE3 0.00 -0.14 -0.06 -0.04 2.99 2.76 2qewA1 PHE 525 H -0.14 0.14 0.12 -0.55 8.34 7.91 2qewA1 PHE 525 HA 0.04 0.19 0.37 -0.75 4.62 4.47 2qewA1 PHE 525 HB2 -0.00 -0.05 0.09 -0.04 3.15 3.14 2qewA1 PHE 525 HB3 0.02 0.10 0.04 -0.04 3.06 3.17 2qewA1 PHE 525 HD2 0.07 0.01 -0.08 -0.04 7.28 7.23 2qewA1 PHE 525 HE2 0.16 0.02 -0.01 -0.04 7.38 7.51 2qewA1 PHE 525 HZ 0.13 0.00 -0.01 -0.04 7.32 7.39 2qewA1 LEU 526 H 0.20 0.81 0.33 -0.55 8.37 9.17 2qewA1 LEU 526 HA 0.10 0.04 0.56 -0.75 4.35 4.29 2qewA1 LEU 526 HB2 0.09 0.17 -0.01 -0.04 1.64 1.85 2qewA1 LEU 526 HB3 0.09 -0.11 0.03 -0.04 1.64 1.62 2qewA1 LEU 526 HG 0.05 -0.01 -0.22 -0.04 1.64 1.42 2qewA1 LEU 526 HD13 0.01 -0.00 -0.37 -0.04 0.93 0.52 2qewA1 LEU 526 HD23 0.04 -0.04 -0.00 -0.04 0.89 0.85 2qewA1 TRP 527 H 0.24 0.23 -0.16 -0.55 7.97 7.73 2qewA1 TRP 527 HA -0.05 0.15 0.87 -0.75 4.62 4.84 2qewA1 TRP 527 HB2 -0.06 -0.00 -0.10 -0.04 3.23 3.02 2qewA1 TRP 527 HB3 -0.11 0.17 0.11 -0.04 3.23 3.36 2qewA1 TRP 527 HD1 -0.24 0.06 -0.03 -0.04 7.22 6.97 2qewA1 TRP 527 HE1 -0.40 -0.04 -0.17 -0.04 10.20 9.56 2qewA1 TRP 527 HE3 -0.03 0.06 0.02 -0.04 7.59 7.59 2qewA1 TRP 527 HZ2 -0.11 0.13 -0.08 -0.04 7.44 7.34 2qewA1 TRP 527 HZ3 0.01 -0.05 -0.04 -0.04 7.13 7.01 2qewA1 TRP 527 HH2 -0.03 0.04 -0.05 -0.04 7.19 7.11 2qewA1 PRO 528 HA -0.27 0.09 0.32 -0.51 4.44 4.07 2qewA1 PRO 528 HB2 -0.41 0.07 -0.06 -0.04 2.28 1.83 2qewA1 PRO 528 HB3 -0.31 0.03 0.05 -0.04 2.02 1.75 2qewA1 PRO 528 HG2 -1.27 -0.01 0.04 -0.04 2.03 0.75 2qewA1 PRO 528 HG3 -0.65 0.03 0.03 -0.04 2.03 1.41 2qewA1 PRO 528 HD2 -1.56 0.07 0.20 -0.04 3.68 2.34 2qewA1 PRO 528 HD3 -0.42 0.16 0.10 -0.04 3.65 3.46 2qewA1 GLY 529 H -1.39 0.01 -0.30 -0.55 8.43 6.20 2qewA1 GLY 529 HA2 -0.46 0.00 0.19 -0.51 4.01 3.24 2qewA1 GLY 529 HA3 -0.70 0.12 0.29 -0.51 4.01 3.20 2qewA1 PHE 530 H -0.77 0.14 0.14 -0.55 8.34 7.30 2qewA1 PHE 530 HA -0.23 0.11 0.35 -0.75 4.62 4.09 2qewA1 PHE 530 HB2 -0.19 0.06 0.14 -0.04 3.15 3.11 2qewA1 PHE 530 HB3 -0.14 0.11 0.24 -0.04 3.06 3.23 2qewA1 PHE 530 HD2 -0.14 0.04 0.01 -0.04 7.28 7.15 2qewA1 PHE 530 HE2 -0.06 -0.01 -0.00 -0.04 7.38 7.27 2qewA1 PHE 530 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.21 2qewA1 GLY 531 H 0.05 0.24 0.23 -0.55 8.43 8.40 2qewA1 GLY 531 HA2 -0.07 0.06 0.31 -0.51 4.01 3.81 2qewA1 GLY 531 HA3 -0.06 0.22 0.39 -0.51 4.01 4.05 2qewA1 GLU 532 H -0.18 0.52 -0.29 -0.55 8.60 8.10 2qewA1 GLU 532 HA -0.15 0.04 0.49 -0.75 4.29 3.92 2qewA1 GLU 532 HB2 -0.61 0.06 -0.05 -0.04 2.09 1.44 2qewA1 GLU 532 HB3 -0.51 -0.05 0.07 -0.04 1.99 1.45 2qewA1 GLU 532 HG2 -0.24 0.11 -0.00 -0.04 2.34 2.16 2qewA1 GLU 532 HG3 -0.42 -0.03 -0.03 -0.04 2.34 1.82 2qewA1 ASN 533 H -0.24 0.58 -0.55 -0.55 8.53 7.77 2qewA1 ASN 533 HA -0.01 0.01 0.47 -0.75 4.76 4.47 2qewA1 ASN 533 HB2 -0.45 0.24 -0.01 -0.04 2.88 2.62 2qewA1 ASN 533 HB3 -0.73 -0.02 0.00 -0.04 2.79 2.00 2qewA1 ASN 533 HD21 -1.83 -0.06 0.02 -0.04 7.03 5.12 2qewA1 ASN 533 HD22 -1.12 0.09 -0.02 -0.04 7.74 6.65 2qewA1 SER 534 H -0.12 0.41 -0.48 -0.55 8.46 7.73 2qewA1 SER 534 HA -0.15 0.07 0.42 -0.75 4.49 4.08 2qewA1 SER 534 HB2 -0.28 0.03 0.05 -0.04 3.95 3.71 2qewA1 SER 534 HB3 -0.11 0.07 0.10 -0.04 3.93 3.95 2qewA1 ARG 535 H -0.01 0.49 -0.33 -0.55 8.46 8.06 2qewA1 ARG 535 HA -0.15 0.05 0.52 -0.75 4.34 4.01 2qewA1 ARG 535 HB2 0.35 0.06 0.11 -0.04 1.90 2.37 2qewA1 ARG 535 HB3 0.14 -0.00 0.08 -0.04 1.80 1.98 2qewA1 ARG 535 HG2 -0.00 0.01 0.08 -0.04 1.67 1.72 2qewA1 ARG 535 HG3 -0.03 -0.12 0.08 -0.04 1.67 1.55 2qewA1 ARG 535 HD2 0.08 0.02 0.09 -0.04 3.22 3.37 2qewA1 ARG 535 HD3 0.13 0.13 0.12 -0.04 3.22 3.56 2qewA1 VAL 536 H 0.09 0.24 -0.19 -0.55 8.24 7.83 2qewA1 VAL 536 HA 0.08 0.04 0.50 -0.75 4.13 4.00 2qewA1 VAL 536 HB 0.22 0.18 0.12 -0.04 2.12 2.60 2qewA1 VAL 536 HG13 0.16 0.01 -0.15 -0.04 0.97 0.95 2qewA1 VAL 536 HG23 -0.08 -0.00 -0.04 -0.04 0.95 0.79 2qewA1 LEU 537 H -0.01 0.42 -0.16 -0.55 8.37 8.08 2qewA1 LEU 537 HA 0.00 0.04 0.34 -0.75 4.35 3.98 2qewA1 LEU 537 HB2 -0.14 0.07 0.06 -0.04 1.64 1.59 2qewA1 LEU 537 HB3 0.02 0.00 -0.06 -0.04 1.64 1.56 2qewA1 LEU 537 HG 0.04 0.14 -0.09 -0.04 1.64 1.69 2qewA1 LEU 537 HD13 0.05 0.00 -0.12 -0.04 0.93 0.82 2qewA1 LEU 537 HD23 0.13 -0.01 -0.15 -0.04 0.89 0.82 2qewA1 GLU 538 H -0.34 0.58 -0.23 -0.55 8.60 8.06 2qewA1 GLU 538 HA -0.42 0.02 0.44 -0.75 4.29 3.58 2qewA1 GLU 538 HB2 -1.18 0.03 0.11 -0.04 2.09 1.01 2qewA1 GLU 538 HB3 -0.27 0.12 0.18 -0.04 1.99 1.98 2qewA1 GLU 538 HG2 0.09 0.02 -0.26 -0.04 2.34 2.14 2qewA1 GLU 538 HG3 0.23 -0.05 0.01 -0.04 2.34 2.48 2qewA1 TRP 539 H 0.17 0.39 -0.32 -0.55 7.97 7.66 2qewA1 TRP 539 HA 0.03 0.02 0.36 -0.75 4.62 4.28 2qewA1 TRP 539 HB2 -0.02 -0.01 0.08 -0.04 3.23 3.24 2qewA1 TRP 539 HB3 -0.05 0.15 0.09 -0.04 3.23 3.38 2qewA1 TRP 539 HD1 0.02 0.03 -0.09 -0.04 7.22 7.14 2qewA1 TRP 539 HE1 0.02 0.31 -0.04 -0.04 10.20 10.45 2qewA1 TRP 539 HE3 -0.08 0.06 -0.23 -0.04 7.59 7.31 2qewA1 TRP 539 HZ2 0.10 0.00 -0.46 -0.04 7.44 7.04 2qewA1 TRP 539 HZ3 0.33 0.02 -0.31 -0.04 7.13 7.13 2qewA1 TRP 539 HH2 0.27 0.04 -0.36 -0.04 7.19 7.10 2qewA1 MET 540 H 0.04 0.48 -0.20 -0.55 8.47 8.25 2qewA1 MET 540 HA -0.60 0.01 0.36 -0.75 4.52 3.54 2qewA1 MET 540 HB2 -0.18 0.14 0.07 -0.04 2.15 2.15 2qewA1 MET 540 HB3 -0.53 -0.02 -0.12 -0.04 2.03 1.31 2qewA1 MET 540 HG2 -2.24 -0.03 -0.11 -0.04 2.63 0.22 2qewA1 MET 540 HG3 -0.27 0.10 -0.06 -0.04 2.56 2.29 2qewA1 MET 540 HE3 -0.05 -0.01 -0.18 -0.04 2.10 1.81 2qewA1 PHE 541 H 0.17 0.57 -0.24 -0.55 8.34 8.29 2qewA1 PHE 541 HA 0.07 0.01 0.29 -0.75 4.62 4.24 2qewA1 PHE 541 HB2 0.20 0.12 0.07 -0.04 3.15 3.50 2qewA1 PHE 541 HB3 0.29 0.09 0.11 -0.04 3.06 3.51 2qewA1 PHE 541 HD2 0.21 0.01 -0.22 -0.04 7.28 7.23 2qewA1 PHE 541 HE2 0.04 0.08 -0.08 -0.04 7.38 7.38 2qewA1 PHE 541 HZ -0.03 -0.05 -0.35 -0.04 7.32 6.85 2qewA1 GLY 542 H 0.16 0.52 -0.20 -0.55 8.43 8.36 2qewA1 GLY 542 HA2 0.16 0.00 0.33 -0.51 4.01 3.99 2qewA1 GLY 542 HA3 0.04 0.04 0.26 -0.51 4.01 3.85 2qewA1 ARG 543 H -0.31 0.51 -0.23 -0.55 8.46 7.88 2qewA1 ARG 543 HA -0.22 0.03 0.41 -0.75 4.34 3.80 2qewA1 ARG 543 HB2 -0.32 0.10 0.13 -0.04 1.90 1.77 2qewA1 ARG 543 HB3 -0.20 -0.03 -0.05 -0.04 1.80 1.49 2qewA1 ARG 543 HG2 -1.42 0.09 -0.06 -0.04 1.67 0.24 2qewA1 ARG 543 HG3 -1.71 -0.05 -0.15 -0.04 1.67 -0.28 2qewA1 ARG 543 HD2 -0.29 0.13 -0.03 -0.04 3.22 2.99 2qewA1 ARG 543 HD3 -0.26 -0.13 -0.23 -0.04 3.22 2.56 2qewA1 ILE 544 H -0.01 0.63 -0.11 -0.55 8.25 8.21 2qewA1 ILE 544 HA -0.01 0.02 0.50 -0.75 4.18 3.94 2qewA1 ILE 544 HB -0.12 0.11 0.11 -0.04 1.89 1.95 2qewA1 ILE 544 HG12 0.10 0.01 0.06 -0.04 1.49 1.62 2qewA1 ILE 544 HG13 0.20 0.09 0.03 -0.04 1.21 1.49 2qewA1 ILE 544 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.75 2qewA1 ILE 544 HD13 0.08 -0.06 -0.23 -0.04 0.88 0.64 2qewA1 GLU 545 H -0.03 0.40 -0.22 -0.55 8.60 8.21 2qewA1 GLU 545 HA -0.02 0.05 0.49 -0.75 4.29 4.05 2qewA1 GLU 545 HB2 0.06 0.07 0.14 -0.04 2.09 2.32 2qewA1 GLU 545 HB3 0.04 -0.08 0.08 -0.04 1.99 1.99 2qewA1 GLU 545 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 2qewA1 GLU 545 HG3 0.01 0.17 0.01 -0.04 2.34 2.48 2qewA1 GLY 546 H -0.04 0.40 -0.56 -0.55 8.43 7.68 2qewA1 GLY 546 HA2 -0.04 0.05 0.26 -0.51 4.01 3.77 2qewA1 GLY 546 HA3 -0.02 0.07 0.65 -0.51 4.01 4.20 2qewA1 GLU 547 H -0.03 0.54 -0.01 -0.55 8.60 8.55 2qewA1 GLU 547 HA -0.00 -0.01 0.35 -0.75 4.29 3.88 2qewA1 GLU 547 HB2 -0.05 0.12 -0.29 -0.04 2.09 1.83 2qewA1 GLU 547 HB3 -0.01 -0.09 -0.20 -0.04 1.99 1.65 2qewA1 GLU 547 HG2 0.03 0.04 -0.04 -0.04 2.34 2.34 2qewA1 GLU 547 HG3 0.05 -0.04 0.00 -0.04 2.34 2.31 2qewA1 ASP 548 H 0.01 0.13 0.10 -0.55 8.40 8.09 2qewA1 ASP 548 HA -0.02 0.15 0.54 -0.75 4.63 4.54 2qewA1 ASP 548 HB2 0.01 0.06 0.16 -0.04 2.71 2.89 2qewA1 ASP 548 HB3 0.02 -0.03 0.22 -0.04 2.70 2.87 2qewA1 SER 549 H 0.01 0.50 -0.36 -0.55 8.46 8.06 2qewA1 SER 549 HA 0.14 0.17 0.54 -0.75 4.49 4.59 2qewA1 SER 549 HB2 0.36 -0.05 0.09 -0.04 3.95 4.31 2qewA1 SER 549 HB3 0.11 -0.02 -0.16 -0.04 3.93 3.83 2qewA1 ALA 550 H 0.10 0.17 -0.21 -0.55 8.40 7.91 2qewA1 ALA 550 HA 0.42 0.27 0.96 -0.75 4.34 5.23 2qewA1 ALA 550 HB3 0.19 0.00 -0.10 -0.04 1.41 1.46 2qewA1 LYS 551 H 0.23 0.76 0.25 -0.55 8.42 9.11 2qewA1 LYS 551 HA 0.14 0.09 0.77 -0.75 4.32 4.56 2qewA1 LYS 551 HB2 0.05 -0.03 0.01 -0.04 1.87 1.85 2qewA1 LYS 551 HB3 0.04 0.09 -0.13 -0.04 1.79 1.75 2qewA1 LYS 551 HG2 0.02 0.02 -0.36 -0.04 1.46 1.10 2qewA1 LYS 551 HG3 0.03 0.03 -0.03 -0.04 1.46 1.44 2qewA1 LYS 551 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 2qewA1 LYS 551 HD3 -0.04 0.04 -0.07 -0.04 1.68 1.57 2qewA1 LYS 551 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.87 2qewA1 LYS 551 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 2qewA1 LEU 552 H 0.14 0.12 0.11 -0.55 8.37 8.19 2qewA1 LEU 552 HA -0.04 0.08 0.57 -0.75 4.35 4.20 2qewA1 LEU 552 HB2 0.13 -0.02 0.08 -0.04 1.64 1.79 2qewA1 LEU 552 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 2qewA1 LEU 552 HG -0.06 -0.02 -0.03 -0.04 1.64 1.48 2qewA1 LEU 552 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.66 2qewA1 LEU 552 HD23 -0.41 0.03 -0.02 -0.04 0.89 0.45 2qewA1 THR 553 H -0.14 0.52 0.31 -0.55 8.28 8.43 2qewA1 THR 553 HA -0.09 0.17 0.71 -0.75 4.39 4.42 2qewA1 THR 553 HB -0.14 -0.01 0.15 -0.04 4.32 4.29 2qewA1 THR 553 HG23 -0.03 0.04 -0.15 -0.04 1.22 1.04 2qewA1 PRO 554 HA -0.19 0.09 0.40 -0.51 4.44 4.23 2qewA1 PRO 554 HB2 -0.30 0.01 -0.10 -0.04 2.28 1.84 2qewA1 PRO 554 HB3 -0.16 0.02 -0.23 -0.04 2.02 1.61 2qewA1 PRO 554 HG2 -0.13 0.01 0.00 -0.04 2.03 1.87 2qewA1 PRO 554 HG3 -0.11 0.11 -0.01 -0.04 2.03 1.98 2qewA1 PRO 554 HD2 -0.19 0.09 0.16 -0.04 3.68 3.70 2qewA1 PRO 554 HD3 -0.11 0.14 0.17 -0.04 3.65 3.81 2qewA1 ILE 555 H -0.39 0.07 -0.40 -0.55 8.25 6.99 2qewA1 ILE 555 HA -0.40 0.18 0.72 -0.75 4.18 3.92 2qewA1 ILE 555 HB -1.07 0.01 0.02 -0.04 1.89 0.81 2qewA1 ILE 555 HG12 -0.54 -0.06 -0.09 -0.04 1.49 0.76 2qewA1 ILE 555 HG13 -0.73 0.04 -0.41 -0.04 1.21 0.08 2qewA1 ILE 555 HG23 -1.73 -0.01 -0.12 -0.04 0.93 -0.97 2qewA1 ILE 555 HD13 -0.76 0.01 -0.10 -0.04 0.88 -0.01 2qewA1 GLY 556 H -0.23 0.31 -0.14 -0.55 8.43 7.83 2qewA1 GLY 556 HA2 -0.13 -0.04 0.29 -0.51 4.01 3.62 2qewA1 GLY 556 HA3 0.18 0.24 0.66 -0.51 4.01 4.58 2qewA1 TYR 557 H 0.25 0.60 0.26 -0.55 8.29 8.84 2qewA1 TYR 557 HA 0.13 0.24 0.82 -0.75 4.56 5.01 2qewA1 TYR 557 HB2 0.33 -0.03 0.08 -0.04 3.06 3.40 2qewA1 TYR 557 HB3 0.32 -0.00 -0.06 -0.04 2.98 3.20 2qewA1 TYR 557 HD2 0.13 0.05 -0.32 -0.04 7.15 6.97 2qewA1 TYR 557 HE2 0.06 0.02 -0.07 -0.04 6.85 6.82 2qewA1 VAL 558 H 0.20 0.59 0.35 -0.55 8.24 8.83 2qewA1 VAL 558 HA -0.01 0.22 0.83 -0.75 4.13 4.42 2qewA1 VAL 558 HB -0.16 0.04 0.18 -0.04 2.12 2.13 2qewA1 VAL 558 HG13 0.12 0.03 -0.11 -0.04 0.97 0.97 2qewA1 VAL 558 HG23 -0.08 0.05 -0.11 -0.04 0.95 0.77 2qewA1 PRO 559 HA -0.08 0.23 0.62 -0.51 4.44 4.70 2qewA1 PRO 559 HB2 -0.72 -0.02 0.03 -0.04 2.28 1.52 2qewA1 PRO 559 HB3 -0.83 -0.01 0.05 -0.04 2.02 1.20 2qewA1 PRO 559 HG2 -0.91 -0.03 0.04 -0.04 2.03 1.09 2qewA1 PRO 559 HG3 -2.56 0.05 0.00 -0.04 2.03 -0.52 2qewA1 PRO 559 HD2 -0.92 0.08 0.20 -0.04 3.68 3.00 2qewA1 PRO 559 HD3 -0.96 0.22 0.13 -0.04 3.65 3.00 2qewA1 LYS 560 H 0.13 0.61 0.18 -0.55 8.42 8.78 2qewA1 LYS 560 HA -0.02 0.03 0.41 -0.75 4.32 3.99 2qewA1 LYS 560 HB2 0.09 -0.01 -0.04 -0.04 1.87 1.87 2qewA1 LYS 560 HB3 0.03 0.15 -0.10 -0.04 1.79 1.82 2qewA1 LYS 560 HG2 0.05 -0.05 -0.08 -0.04 1.46 1.34 2qewA1 LYS 560 HG3 0.10 0.00 -0.50 -0.04 1.46 1.02 2qewA1 LYS 560 HD2 0.10 -0.05 0.06 -0.04 1.69 1.76 2qewA1 LYS 560 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 2qewA1 LYS 560 HE2 0.05 -0.10 0.01 -0.04 2.99 2.90 2qewA1 LYS 560 HE3 0.06 0.07 0.00 -0.04 2.99 3.08 2qewA1 GLU 561 H -0.04 0.12 0.10 -0.55 8.60 8.24 2qewA1 GLU 561 HA -0.08 0.02 0.55 -0.75 4.29 4.03 2qewA1 GLU 561 HB2 -0.03 0.03 0.14 -0.04 2.09 2.19 2qewA1 GLU 561 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 2qewA1 GLU 561 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 2qewA1 GLU 561 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.31 2qewA1 ASP 562 H -0.04 0.11 0.14 -0.55 8.40 8.07 2qewA1 ASP 562 HA 0.01 0.00 0.30 -0.75 4.63 4.18 2qewA1 ASP 562 HB2 0.02 0.23 0.04 -0.04 2.71 2.96 2qewA1 ASP 562 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 2qewA1 ALA 563 H -0.02 0.39 -0.74 -0.55 8.40 7.48 2qewA1 ALA 563 HA 0.10 0.07 0.37 -0.75 4.34 4.12 2qewA1 ALA 563 HB3 0.14 -0.00 0.04 -0.04 1.41 1.55 2qewA1 LEU 564 H -0.08 0.07 -0.13 -0.55 8.37 7.68 2qewA1 LEU 564 HA 0.04 0.09 0.48 -0.75 4.35 4.21 2qewA1 LEU 564 HB2 -0.23 0.03 0.04 -0.04 1.64 1.44 2qewA1 LEU 564 HB3 -0.02 -0.07 -0.04 -0.04 1.64 1.47 2qewA1 LEU 564 HG 0.08 0.05 -0.21 -0.04 1.64 1.52 2qewA1 LEU 564 HD13 -0.11 0.01 -0.09 -0.04 0.93 0.70 2qewA1 LEU 564 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2qewA1 ASN 565 H 0.08 0.19 0.15 -0.55 8.53 8.40 2qewA1 ASN 565 HA 0.06 0.06 0.54 -0.75 4.76 4.67 2qewA1 ASN 565 HB2 0.07 0.10 0.13 -0.04 2.88 3.14 2qewA1 ASN 565 HB3 0.03 -0.01 0.22 -0.04 2.79 2.99 2qewA1 ASN 565 HD21 0.07 0.02 0.01 -0.04 7.03 7.09 2qewA1 ASN 565 HD22 0.07 0.03 0.03 -0.04 7.74 7.83 2qewA1 LEU 566 H 0.06 0.22 0.19 -0.55 8.37 8.29 2qewA1 LEU 566 HA 0.08 0.22 0.79 -0.75 4.35 4.69 2qewA1 LEU 566 HB2 0.06 0.02 0.07 -0.04 1.64 1.75 2qewA1 LEU 566 HB3 0.08 -0.14 0.17 -0.04 1.64 1.71 2qewA1 LEU 566 HG 0.10 0.20 -0.44 -0.04 1.64 1.46 2qewA1 LEU 566 HD13 0.09 -0.02 0.00 -0.04 0.93 0.96 2qewA1 LEU 566 HD23 0.30 0.02 -0.14 -0.04 0.89 1.03 2qewA1 LYS 567 H 0.04 0.10 -0.11 -0.55 8.42 7.89 2qewA1 LYS 567 HA 0.02 0.04 0.52 -0.75 4.32 4.15 2qewA1 LYS 567 HB2 0.03 0.04 0.09 -0.04 1.87 1.99 2qewA1 LYS 567 HB3 0.02 0.06 0.01 -0.04 1.79 1.83 2qewA1 LYS 567 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 2qewA1 LYS 567 HG3 0.04 -0.08 0.06 -0.04 1.46 1.43 2qewA1 LYS 567 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2qewA1 LYS 567 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 2qewA1 LYS 567 HE2 0.05 -0.00 0.02 -0.04 2.99 3.02 2qewA1 LYS 567 HE3 0.05 0.00 0.02 -0.04 2.99 3.02 2qewA1 GLY 568 H -0.00 0.15 0.13 -0.55 8.43 8.17 2qewA1 GLY 568 HA2 -0.01 0.00 0.37 -0.51 4.01 3.86 2qewA1 GLY 568 HA3 -0.02 0.17 0.70 -0.51 4.01 4.34 2qewA1 LEU 569 H -0.02 0.21 -0.57 -0.55 8.37 7.43 2qewA1 LEU 569 HA -0.08 0.17 0.67 -0.75 4.35 4.36 2qewA1 LEU 569 HB2 -0.04 0.10 0.04 -0.04 1.64 1.71 2qewA1 LEU 569 HB3 -0.05 -0.51 0.24 -0.04 1.64 1.29 2qewA1 LEU 569 HG -0.23 0.01 0.00 -0.04 1.64 1.39 2qewA1 LEU 569 HD13 -0.19 0.03 -0.14 -0.04 0.93 0.59 2qewA1 LEU 569 HD23 -0.32 -0.01 0.02 -0.04 0.89 0.53 2qewA1 GLY 570 H -0.01 -0.00 0.09 -0.55 8.43 7.96 2qewA1 GLY 570 HA2 0.01 -0.28 0.50 -0.51 4.01 3.73 2qewA1 GLY 570 HA3 0.00 0.11 0.40 -0.51 4.01 4.01 2qewA1 ASP 571 H 0.00 0.16 0.07 -0.55 8.40 8.08 2qewA1 ASP 571 HA 0.02 -0.03 0.45 -0.75 4.63 4.31 2qewA1 ASP 571 HB2 0.01 0.05 0.09 -0.04 2.71 2.82 2qewA1 ASP 571 HB3 0.01 0.03 0.15 -0.04 2.70 2.86 2qewA1 VAL 572 H 0.04 0.10 0.19 -0.55 8.24 8.03 2qewA1 VAL 572 HA 0.06 0.23 0.81 -0.75 4.13 4.47 2qewA1 VAL 572 HB 0.05 0.05 0.07 -0.04 2.12 2.25 2qewA1 VAL 572 HG13 0.14 -0.03 0.13 -0.04 0.97 1.16 2qewA1 VAL 572 HG23 0.30 0.04 -0.13 -0.04 0.95 1.12 2qewA1 ASN 573 H 0.08 0.30 0.15 -0.55 8.53 8.51 2qewA1 ASN 573 HA 0.06 0.06 0.55 -0.75 4.76 4.68 2qewA1 ASN 573 HB2 0.04 0.11 0.15 -0.04 2.88 3.15 2qewA1 ASN 573 HB3 0.06 0.06 0.25 -0.04 2.79 3.12 2qewA1 ASN 573 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 2qewA1 ASN 573 HD22 0.03 0.07 0.06 -0.04 7.74 7.86 2qewA1 VAL 574 H 0.10 0.47 0.25 -0.55 8.24 8.50 2qewA1 VAL 574 HA 0.22 0.10 0.33 -0.75 4.13 4.03 2qewA1 VAL 574 HB 0.08 -0.02 0.08 -0.04 2.12 2.22 2qewA1 VAL 574 HG13 0.13 0.01 -0.04 -0.04 0.97 1.03 2qewA1 VAL 574 HG23 0.13 0.08 0.04 -0.04 0.95 1.16 2qewA1 GLU 575 H 0.07 0.06 -0.11 -0.55 8.60 8.08 2qewA1 GLU 575 HA 0.07 0.13 0.38 -0.75 4.29 4.12 2qewA1 GLU 575 HB2 0.04 -0.07 0.06 -0.04 2.09 2.08 2qewA1 GLU 575 HB3 0.04 0.06 -0.03 -0.04 1.99 2.02 2qewA1 GLU 575 HG2 0.03 0.05 0.02 -0.04 2.34 2.39 2qewA1 GLU 575 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 2qewA1 GLU 576 H 0.05 0.05 -0.20 -0.55 8.60 7.95 2qewA1 GLU 576 HA 0.02 0.08 0.52 -0.75 4.29 4.16 2qewA1 GLU 576 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 2qewA1 GLU 576 HB3 0.01 0.09 -0.09 -0.04 1.99 1.96 2qewA1 GLU 576 HG2 0.01 0.03 0.03 -0.04 2.34 2.36 2qewA1 GLU 576 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 2qewA1 LEU 577 H 0.04 0.48 -0.07 -0.55 8.37 8.27 2qewA1 LEU 577 HA -0.11 0.07 0.33 -0.75 4.35 3.88 2qewA1 LEU 577 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 2qewA1 LEU 577 HB3 -0.43 -0.03 -0.08 -0.04 1.64 1.07 2qewA1 LEU 577 HG 0.05 0.00 -0.08 -0.04 1.64 1.57 2qewA1 LEU 577 HD13 0.19 -0.03 -0.14 -0.04 0.93 0.91 2qewA1 LEU 577 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 2qewA1 PHE 578 H 0.13 0.42 -0.33 -0.55 8.34 8.01 2qewA1 PHE 578 HA -0.04 0.11 0.83 -0.75 4.62 4.76 2qewA1 PHE 578 HB2 -0.05 0.10 0.06 -0.04 3.15 3.21 2qewA1 PHE 578 HB3 -0.07 -0.01 0.12 -0.04 3.06 3.06 2qewA1 PHE 578 HD2 -0.10 0.08 0.05 -0.04 7.28 7.27 2qewA1 PHE 578 HE2 -0.24 0.09 0.05 -0.04 7.38 7.24 2qewA1 PHE 578 HZ -0.39 -0.02 -0.02 -0.04 7.32 6.86 2qewA1 GLY 579 H 0.03 0.17 -0.43 -0.55 8.43 7.66 2qewA1 GLY 579 HA2 0.05 -0.06 0.42 -0.51 4.01 3.91 2qewA1 GLY 579 HA3 0.03 -0.03 0.30 -0.51 4.01 3.80 2qewA1 ILE 580 H 0.04 0.15 0.18 -0.55 8.25 8.07 2qewA1 ILE 580 HA 0.19 0.24 0.88 -0.75 4.18 4.74 2qewA1 ILE 580 HB -0.04 -0.05 0.17 -0.04 1.89 1.93 2qewA1 ILE 580 HG12 -0.07 0.09 -0.05 -0.04 1.49 1.42 2qewA1 ILE 580 HG13 0.01 0.26 -0.31 -0.04 1.21 1.12 2qewA1 ILE 580 HG23 -0.25 -0.03 -0.13 -0.04 0.93 0.48 2qewA1 ILE 580 HD13 -0.18 -0.04 -0.02 -0.04 0.88 0.60 2qewA1 SER 581 H 0.33 0.28 0.10 -0.55 8.46 8.62 2qewA1 SER 581 HA 0.12 0.16 0.82 -0.75 4.49 4.84 2qewA1 SER 581 HB2 0.09 0.10 0.02 -0.04 3.95 4.12 2qewA1 SER 581 HB3 0.15 0.08 0.14 -0.04 3.93 4.26 2qewA1 LYS 582 H 0.11 0.23 0.19 -0.55 8.42 8.39 2qewA1 LYS 582 HA 0.16 0.14 0.43 -0.75 4.32 4.30 2qewA1 LYS 582 HB2 0.06 0.05 0.18 -0.04 1.87 2.11 2qewA1 LYS 582 HB3 0.07 -0.08 0.16 -0.04 1.79 1.90 2qewA1 LYS 582 HG2 0.06 -0.07 -0.19 -0.04 1.46 1.22 2qewA1 LYS 582 HG3 0.06 0.14 0.05 -0.04 1.46 1.67 2qewA1 LYS 582 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 2qewA1 LYS 582 HD3 0.03 -0.09 0.00 -0.04 1.68 1.58 2qewA1 LYS 582 HE2 0.02 -0.14 -0.03 -0.04 2.99 2.81 2qewA1 LYS 582 HE3 0.02 0.17 0.01 -0.04 2.99 3.16 2qewA1 GLU 583 H 0.10 0.09 -0.06 -0.55 8.60 8.18 2qewA1 GLU 583 HA 0.05 0.11 0.36 -0.75 4.29 4.05 2qewA1 GLU 583 HB2 0.07 -0.04 0.07 -0.04 2.09 2.15 2qewA1 GLU 583 HB3 0.04 0.06 -0.00 -0.04 1.99 2.05 2qewA1 GLU 583 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 2qewA1 GLU 583 HG3 0.03 0.05 0.03 -0.04 2.34 2.42 2qewA1 PHE 584 H 0.22 0.04 -0.26 -0.55 8.34 7.78 2qewA1 PHE 584 HA -0.11 0.07 0.40 -0.75 4.62 4.21 2qewA1 PHE 584 HB2 -0.08 -0.04 0.07 -0.04 3.15 3.05 2qewA1 PHE 584 HB3 -0.07 0.08 0.12 -0.04 3.06 3.14 2qewA1 PHE 584 HD2 -0.90 0.01 -0.18 -0.04 7.28 6.18 2qewA1 PHE 584 HE2 -0.78 0.03 -0.19 -0.04 7.38 6.41 2qewA1 PHE 584 HZ -0.36 0.08 -0.09 -0.04 7.32 6.92 2qewA1 TRP 585 H 0.37 0.52 -0.13 -0.55 7.97 8.19 2qewA1 TRP 585 HA -0.02 0.03 0.46 -0.75 4.62 4.33 2qewA1 TRP 585 HB2 0.06 0.09 0.08 -0.04 3.23 3.43 2qewA1 TRP 585 HB3 0.03 0.00 -0.00 -0.04 3.23 3.21 2qewA1 TRP 585 HD1 0.14 0.01 0.05 -0.04 7.22 7.39 2qewA1 TRP 585 HE1 -0.01 0.34 0.11 -0.04 10.20 10.59 2qewA1 TRP 585 HE3 0.03 -0.06 -0.03 -0.04 7.59 7.48 2qewA1 TRP 585 HZ2 -0.02 0.07 -0.05 -0.04 7.44 7.39 2qewA1 TRP 585 HZ3 0.03 0.01 -0.09 -0.04 7.13 7.04 2qewA1 TRP 585 HH2 -0.05 0.04 -0.09 -0.04 7.19 7.05 2qewA1 GLU 586 H 0.12 0.65 -0.08 -0.55 8.60 8.75 2qewA1 GLU 586 HA 0.06 0.05 0.50 -0.75 4.29 4.14 2qewA1 GLU 586 HB2 0.02 0.08 0.15 -0.04 2.09 2.29 2qewA1 GLU 586 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.89 2qewA1 GLU 586 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.32 2qewA1 GLU 586 HG3 0.08 0.16 -0.00 -0.04 2.34 2.53 2qewA1 LYS 587 H -0.11 0.45 -0.17 -0.55 8.42 8.04 2qewA1 LYS 587 HA -0.10 0.01 0.47 -0.75 4.32 3.94 2qewA1 LYS 587 HB2 -0.13 -0.01 0.11 -0.04 1.87 1.80 2qewA1 LYS 587 HB3 -0.34 0.17 0.17 -0.04 1.79 1.76 2qewA1 LYS 587 HG2 -0.20 -0.01 -0.02 -0.04 1.46 1.18 2qewA1 LYS 587 HG3 -0.25 -0.00 -0.21 -0.04 1.46 0.96 2qewA1 LYS 587 HD2 -0.09 -0.05 0.07 -0.04 1.69 1.57 2qewA1 LYS 587 HD3 -0.08 -0.00 0.02 -0.04 1.68 1.57 2qewA1 LYS 587 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 2qewA1 LYS 587 HE3 -0.11 0.01 -0.03 -0.04 2.99 2.83 2qewA1 GLU 588 H -0.42 0.54 -0.08 -0.55 8.60 8.09 2qewA1 GLU 588 HA -0.38 0.01 0.34 -0.75 4.29 3.50 2qewA1 GLU 588 HB2 -1.16 0.09 0.07 -0.04 2.09 1.04 2qewA1 GLU 588 HB3 -0.33 0.05 0.12 -0.04 1.99 1.79 2qewA1 GLU 588 HG2 -0.95 0.02 -0.08 -0.04 2.34 1.29 2qewA1 GLU 588 HG3 -0.20 -0.02 -0.15 -0.04 2.34 1.93 2qewA1 VAL 589 H 0.04 0.68 -0.14 -0.55 8.24 8.26 2qewA1 VAL 589 HA 0.15 0.02 0.43 -0.75 4.13 3.98 2qewA1 VAL 589 HB 0.20 0.09 0.07 -0.04 2.12 2.44 2qewA1 VAL 589 HG13 0.06 0.03 0.01 -0.04 0.97 1.04 2qewA1 VAL 589 HG23 0.14 -0.03 0.02 -0.04 0.95 1.04 2qewA1 GLU 590 H -0.01 0.44 -0.28 -0.55 8.60 8.21 2qewA1 GLU 590 HA 0.02 -0.01 0.55 -0.75 4.29 4.10 2qewA1 GLU 590 HB2 -0.01 0.04 0.13 -0.04 2.09 2.21 2qewA1 GLU 590 HB3 -0.03 0.16 0.20 -0.04 1.99 2.28 2qewA1 GLU 590 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.26 2qewA1 GLU 590 HG3 -0.01 -0.01 -0.19 -0.04 2.34 2.09 2qewA1 GLU 591 H -0.04 0.60 -0.08 -0.55 8.60 8.53 2qewA1 GLU 591 HA 0.04 -0.02 0.43 -0.75 4.29 3.98 2qewA1 GLU 591 HB2 -0.07 0.15 0.14 -0.04 2.09 2.27 2qewA1 GLU 591 HB3 0.05 -0.03 0.01 -0.04 1.99 1.98 2qewA1 GLU 591 HG2 -0.09 0.14 0.04 -0.04 2.34 2.38 2qewA1 GLU 591 HG3 -0.09 -0.02 -0.00 -0.04 2.34 2.19 2qewA1 ILE 592 H 0.06 0.56 -0.11 -0.55 8.25 8.21 2qewA1 ILE 592 HA 0.19 0.05 0.48 -0.75 4.18 4.15 2qewA1 ILE 592 HB 0.17 0.05 0.13 -0.04 1.89 2.19 2qewA1 ILE 592 HG12 0.03 0.05 0.03 -0.04 1.49 1.56 2qewA1 ILE 592 HG13 0.03 0.23 0.08 -0.04 1.21 1.51 2qewA1 ILE 592 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.85 2qewA1 ILE 592 HD13 0.12 -0.03 -0.09 -0.04 0.88 0.84 2qewA1 ASP 593 H 0.10 0.66 -0.12 -0.55 8.40 8.49 2qewA1 ASP 593 HA 0.09 -0.04 0.41 -0.75 4.63 4.34 2qewA1 ASP 593 HB2 0.07 0.11 0.16 -0.04 2.71 3.00 2qewA1 ASP 593 HB3 0.04 0.13 0.23 -0.04 2.70 3.07 2qewA1 LYS 594 H 0.05 0.68 -0.07 -0.55 8.42 8.52 2qewA1 LYS 594 HA 0.01 -0.03 0.35 -0.75 4.32 3.89 2qewA1 LYS 594 HB2 0.04 0.13 0.16 -0.04 1.87 2.17 2qewA1 LYS 594 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 2qewA1 LYS 594 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 2qewA1 LYS 594 HG3 0.02 0.15 0.08 -0.04 1.46 1.66 2qewA1 LYS 594 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 2qewA1 LYS 594 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 2qewA1 LYS 594 HE2 0.01 0.07 -0.21 -0.04 2.99 2.81 2qewA1 LYS 594 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2qewA1 TYR 595 H 0.11 0.54 -0.26 -0.55 8.29 8.13 2qewA1 TYR 595 HA -0.16 -0.04 0.48 -0.75 4.56 4.09 2qewA1 TYR 595 HB2 -0.53 0.03 0.15 -0.04 3.06 2.67 2qewA1 TYR 595 HB3 -0.24 0.16 0.24 -0.04 2.98 3.10 2qewA1 TYR 595 HD2 -0.29 0.02 -0.00 -0.04 7.15 6.83 2qewA1 TYR 595 HE2 -0.09 0.04 0.01 -0.04 6.85 6.77 2qewA1 LEU 596 H 0.09 0.75 0.03 -0.55 8.37 8.69 2qewA1 LEU 596 HA -0.15 -0.01 0.40 -0.75 4.35 3.84 2qewA1 LEU 596 HB2 0.07 0.10 0.11 -0.04 1.64 1.88 2qewA1 LEU 596 HB3 0.04 -0.09 -0.02 -0.04 1.64 1.52 2qewA1 LEU 596 HG 0.21 0.16 0.04 -0.04 1.64 2.02 2qewA1 LEU 596 HD13 0.16 -0.02 -0.11 -0.04 0.93 0.92 2qewA1 LEU 596 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.99 2qewA1 GLU 597 H -0.02 0.68 -0.11 -0.55 8.60 8.61 2qewA1 GLU 597 HA -0.04 0.01 0.45 -0.75 4.29 3.96 2qewA1 GLU 597 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 2qewA1 GLU 597 HB3 -0.02 0.08 0.12 -0.04 1.99 2.12 2qewA1 GLU 597 HG2 -0.03 -0.06 -0.16 -0.04 2.34 2.05 2qewA1 GLU 597 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 2qewA1 ASP 598 H -0.10 0.56 -0.14 -0.55 8.40 8.17 2qewA1 ASP 598 HA -0.07 -0.12 0.60 -0.75 4.63 4.29 2qewA1 ASP 598 HB2 -0.06 0.04 0.16 -0.04 2.71 2.82 2qewA1 ASP 598 HB3 -0.12 0.17 0.25 -0.04 2.70 2.96 2qewA1 GLN 599 H -0.31 0.78 0.11 -0.55 8.47 8.51 2qewA1 GLN 599 HA -0.17 0.01 0.21 -0.75 4.36 3.66 2qewA1 GLN 599 HB2 -0.79 0.16 0.11 -0.04 2.15 1.59 2qewA1 GLN 599 HB3 -0.33 -0.06 0.05 -0.04 2.02 1.63 2qewA1 GLN 599 HG2 -0.34 -0.04 0.10 -0.04 2.40 2.08 2qewA1 GLN 599 HG3 -0.63 0.03 0.07 -0.04 2.39 1.82 2qewA1 GLN 599 HE21 -0.05 0.50 0.01 -0.04 6.97 7.39 2qewA1 GLN 599 HE22 -0.09 -0.09 -0.06 -0.04 7.69 7.41 2qewA1 VAL 600 H -0.15 0.43 -0.09 -0.55 8.24 7.87 2qewA1 VAL 600 HA -0.07 0.06 0.78 -0.75 4.13 4.15 2qewA1 VAL 600 HB -0.07 0.14 0.03 -0.04 2.12 2.18 2qewA1 VAL 600 HG13 -0.16 -0.07 -0.23 -0.04 0.97 0.47 2qewA1 VAL 600 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.88 2qewA1 ASN 601 H -0.07 0.39 0.04 -0.55 8.53 8.34 2qewA1 ASN 601 HA -0.05 0.16 0.44 -0.75 4.76 4.56 2qewA1 ASN 601 HB2 -0.06 0.10 -0.11 -0.04 2.88 2.76 2qewA1 ASN 601 HB3 -0.06 0.04 -0.17 -0.04 2.79 2.57 2qewA1 ASN 601 HD21 -0.04 -0.05 -0.03 -0.04 7.03 6.87 2qewA1 ASN 601 HD22 -0.05 0.54 -0.12 -0.04 7.74 8.07 2qewA1 ALA 602 H -0.04 0.22 0.22 -0.55 8.40 8.24 2qewA1 ALA 602 HA -0.02 0.08 0.31 -0.75 4.34 3.96 2qewA1 ALA 602 HB3 -0.03 -0.00 0.13 -0.04 1.41 1.46 2qewA1 ASP 603 H -0.05 0.49 -0.25 -0.55 8.40 8.04 2qewA1 ASP 603 HA -0.03 0.17 0.66 -0.75 4.63 4.68 2qewA1 ASP 603 HB2 -0.07 0.12 0.11 -0.04 2.71 2.83 2qewA1 ASP 603 HB3 -0.06 -0.15 0.10 -0.04 2.70 2.55 2qewA1 LEU 604 H -0.04 0.43 -0.49 -0.55 8.37 7.72 2qewA1 LEU 604 HA -0.08 0.06 0.47 -0.75 4.35 4.04 2qewA1 LEU 604 HB2 -0.04 -0.01 -0.09 -0.04 1.64 1.46 2qewA1 LEU 604 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 2qewA1 LEU 604 HG 0.01 0.03 -0.24 -0.04 1.64 1.40 2qewA1 LEU 604 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.83 2qewA1 LEU 604 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 2qewA1 PRO 605 HA 0.06 0.11 0.43 -0.51 4.44 4.54 2qewA1 PRO 605 HB2 0.07 -0.19 -0.00 -0.04 2.28 2.12 2qewA1 PRO 605 HB3 0.08 0.07 0.08 -0.04 2.02 2.20 2qewA1 PRO 605 HG2 0.00 -0.02 -0.06 -0.04 2.03 1.91 2qewA1 PRO 605 HG3 0.00 0.19 0.10 -0.04 2.03 2.28 2qewA1 PRO 605 HD2 -0.04 -0.02 0.19 -0.04 3.68 3.77 2qewA1 PRO 605 HD3 -0.10 0.32 0.40 -0.04 3.65 4.23 2qewA1 TYR 606 H 0.19 0.21 0.16 -0.55 8.29 8.31 2qewA1 TYR 606 HA 0.01 0.11 0.41 -0.75 4.56 4.33 2qewA1 TYR 606 HB2 0.01 0.08 0.16 -0.04 3.06 3.27 2qewA1 TYR 606 HB3 0.03 -0.03 0.10 -0.04 2.98 3.03 2qewA1 TYR 606 HD2 0.02 0.01 -0.08 -0.04 7.15 7.05 2qewA1 TYR 606 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 2qewA1 GLU 607 H 0.20 0.13 -0.20 -0.55 8.60 8.18 2qewA1 GLU 607 HA 0.09 0.07 0.37 -0.75 4.29 4.08 2qewA1 GLU 607 HB2 0.16 0.04 0.01 -0.04 2.09 2.25 2qewA1 GLU 607 HB3 0.15 0.00 -0.01 -0.04 1.99 2.09 2qewA1 GLU 607 HG2 0.19 0.02 -0.00 -0.04 2.34 2.50 2qewA1 GLU 607 HG3 0.23 -0.05 -0.00 -0.04 2.34 2.48 2qewA1 ILE 608 H 0.08 0.26 -0.34 -0.55 8.25 7.70 2qewA1 ILE 608 HA 0.15 0.08 0.54 -0.75 4.18 4.19 2qewA1 ILE 608 HB 0.06 0.14 0.05 -0.04 1.89 2.10 2qewA1 ILE 608 HG12 0.08 -0.07 -0.03 -0.04 1.49 1.42 2qewA1 ILE 608 HG13 0.03 0.05 -0.02 -0.04 1.21 1.23 2qewA1 ILE 608 HG23 0.21 0.00 -0.11 -0.04 0.93 0.99 2qewA1 ILE 608 HD13 0.14 0.01 -0.15 -0.04 0.88 0.85 2qewA1 GLU 609 H 0.00 0.49 -0.11 -0.55 8.60 8.43 2qewA1 GLU 609 HA -0.00 0.02 0.43 -0.75 4.29 3.98 2qewA1 GLU 609 HB2 -0.04 0.03 0.01 -0.04 2.09 2.05 2qewA1 GLU 609 HB3 -0.14 0.13 0.11 -0.04 1.99 2.05 2qewA1 GLU 609 HG2 -0.13 0.01 -0.05 -0.04 2.34 2.13 2qewA1 GLU 609 HG3 -0.17 -0.01 -0.31 -0.04 2.34 1.81 2qewA1 ARG 610 H -0.14 0.50 -0.24 -0.55 8.46 8.03 2qewA1 ARG 610 HA -0.16 0.02 0.41 -0.75 4.34 3.86 2qewA1 ARG 610 HB2 -0.22 0.07 0.06 -0.04 1.90 1.76 2qewA1 ARG 610 HB3 -0.05 0.10 0.08 -0.04 1.80 1.89 2qewA1 ARG 610 HG2 -0.06 -0.02 -0.15 -0.04 1.67 1.41 2qewA1 ARG 610 HG3 -0.09 -0.02 0.02 -0.04 1.67 1.53 2qewA1 ARG 610 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 2qewA1 ARG 610 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.16 2qewA1 GLU 611 H -0.08 0.46 -0.23 -0.55 8.60 8.20 2qewA1 GLU 611 HA -0.22 -0.01 0.43 -0.75 4.29 3.74 2qewA1 GLU 611 HB2 -0.16 0.14 0.17 -0.04 2.09 2.20 2qewA1 GLU 611 HB3 -0.52 -0.02 0.02 -0.04 1.99 1.42 2qewA1 GLU 611 HG2 0.02 0.27 0.00 -0.04 2.34 2.60 2qewA1 GLU 611 HG3 0.11 0.08 -0.30 -0.04 2.34 2.19 2qewA1 LEU 612 H -0.20 0.53 -0.20 -0.55 8.37 7.95 2qewA1 LEU 612 HA -0.32 0.02 0.42 -0.75 4.35 3.72 2qewA1 LEU 612 HB2 0.17 0.04 0.07 -0.04 1.64 1.88 2qewA1 LEU 612 HB3 -0.01 0.15 0.17 -0.04 1.64 1.90 2qewA1 LEU 612 HG 0.03 -0.02 -0.16 -0.04 1.64 1.45 2qewA1 LEU 612 HD13 0.24 0.01 0.00 -0.04 0.93 1.15 2qewA1 LEU 612 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 2qewA1 ARG 613 H -0.11 0.58 -0.10 -0.55 8.46 8.28 2qewA1 ARG 613 HA -0.06 -0.01 0.40 -0.75 4.34 3.92 2qewA1 ARG 613 HB2 -0.10 0.14 0.18 -0.04 1.90 2.07 2qewA1 ARG 613 HB3 -0.07 -0.06 0.01 -0.04 1.80 1.64 2qewA1 ARG 613 HG2 -0.06 -0.05 0.03 -0.04 1.67 1.55 2qewA1 ARG 613 HG3 -0.08 0.20 0.06 -0.04 1.67 1.81 2qewA1 ARG 613 HD2 -0.12 -0.01 -0.04 -0.04 3.22 3.01 2qewA1 ARG 613 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.06 2qewA1 ALA 614 H -0.15 0.60 -0.17 -0.55 8.40 8.14 2qewA1 ALA 614 HA -0.10 -0.02 0.37 -0.75 4.34 3.84 2qewA1 ALA 614 HB3 -0.16 0.02 0.09 -0.04 1.41 1.31 2qewA1 LEU 615 H -0.23 0.62 -0.10 -0.55 8.37 8.12 2qewA1 LEU 615 HA -0.16 0.09 0.48 -0.75 4.35 4.00 2qewA1 LEU 615 HB2 -0.21 0.02 0.12 -0.04 1.64 1.52 2qewA1 LEU 615 HB3 -0.12 0.09 0.17 -0.04 1.64 1.73 2qewA1 LEU 615 HG 0.08 -0.05 -0.20 -0.04 1.64 1.43 2qewA1 LEU 615 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.75 2qewA1 LEU 615 HD23 0.37 -0.01 -0.05 -0.04 0.89 1.16 2qewA1 LYS 616 H -0.06 0.62 -0.07 -0.55 8.42 8.35 2qewA1 LYS 616 HA 0.01 -0.02 0.42 -0.75 4.32 3.98 2qewA1 LYS 616 HB2 -0.03 0.21 0.21 -0.04 1.87 2.21 2qewA1 LYS 616 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 2qewA1 LYS 616 HG2 0.03 -0.07 0.02 -0.04 1.46 1.39 2qewA1 LYS 616 HG3 0.01 0.21 0.03 -0.04 1.46 1.67 2qewA1 LYS 616 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 2qewA1 LYS 616 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 2qewA1 LYS 616 HE2 0.03 0.01 -0.10 -0.04 2.99 2.88 2qewA1 LYS 616 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 2qewA1 GLN 617 H -0.06 0.56 -0.20 -0.55 8.47 8.22 2qewA1 GLN 617 HA -0.03 -0.02 0.39 -0.75 4.36 3.95 2qewA1 GLN 617 HB2 -0.05 0.04 0.10 -0.04 2.15 2.20 2qewA1 GLN 617 HB3 -0.07 0.13 0.15 -0.04 2.02 2.19 2qewA1 GLN 617 HG2 -0.04 -0.03 -0.03 -0.04 2.40 2.26 2qewA1 GLN 617 HG3 -0.04 -0.00 -0.14 -0.04 2.39 2.17 2qewA1 GLN 617 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2qewA1 GLN 617 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.59 2qewA1 ARG 618 H -0.08 0.60 -0.03 -0.55 8.46 8.39 2qewA1 ARG 618 HA -0.07 -0.01 0.41 -0.75 4.34 3.92 2qewA1 ARG 618 HB2 -0.13 0.16 0.23 -0.04 1.90 2.11 2qewA1 ARG 618 HB3 -0.13 -0.12 0.08 -0.04 1.80 1.59 2qewA1 ARG 618 HG2 -0.11 -0.09 0.02 -0.04 1.67 1.46 2qewA1 ARG 618 HG3 -0.13 0.21 0.09 -0.04 1.67 1.80 2qewA1 ARG 618 HD2 -0.17 -0.05 -0.01 -0.04 3.22 2.94 2qewA1 ARG 618 HD3 -0.17 -0.09 -0.04 -0.04 3.22 2.88 2qewA1 ILE 619 H -0.05 0.66 -0.13 -0.55 8.25 8.18 2qewA1 ILE 619 HA -0.03 -0.04 0.46 -0.75 4.18 3.82 2qewA1 ILE 619 HB 0.04 0.15 0.10 -0.04 1.89 2.13 2qewA1 ILE 619 HG12 0.03 -0.12 -0.07 -0.04 1.49 1.29 2qewA1 ILE 619 HG13 -0.05 0.14 0.02 -0.04 1.21 1.28 2qewA1 ILE 619 HG23 0.11 -0.05 -0.15 -0.04 0.93 0.80 2qewA1 ILE 619 HD13 0.19 -0.02 -0.21 -0.04 0.88 0.80 2qewA1 SER 620 H -0.01 0.56 -0.14 -0.55 8.46 8.32 2qewA1 SER 620 HA 0.01 -0.04 0.37 -0.75 4.49 4.07 2qewA1 SER 620 HB2 -0.00 -0.11 0.09 -0.04 3.95 3.88 2qewA1 SER 620 HB3 -0.01 0.10 0.13 -0.04 3.93 4.12 2qewA1 GLN 621 H -0.02 0.33 -0.48 -0.55 8.47 7.74 2qewA1 GLN 621 HA -0.01 0.08 0.58 -0.75 4.36 4.25 2qewA1 GLN 621 HB2 -0.03 0.11 0.09 -0.04 2.15 2.27 2qewA1 GLN 621 HB3 -0.02 -0.10 0.13 -0.04 2.02 1.99 2qewA1 GLN 621 HG2 -0.03 0.20 -0.00 -0.04 2.40 2.53 2qewA1 GLN 621 HG3 -0.03 -0.08 -0.01 -0.04 2.39 2.22 2qewA1 GLN 621 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.80 2qewA1 GLN 621 HE22 -0.02 0.01 -0.13 -0.04 7.69 7.52 2qewA1 MET 622 H -0.01 0.40 -0.39 -0.55 8.47 7.93 2qewA1 MET 622 HA -0.01 0.17 0.69 -0.75 4.52 4.61 2qewA1 MET 622 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.14 2qewA1 MET 622 HB3 -0.03 0.05 0.04 -0.04 2.03 2.05 2qewA1 MET 622 HG2 0.01 0.60 0.22 -0.04 2.63 3.41 2qewA1 MET 622 HG3 0.02 -0.17 0.11 -0.04 2.56 2.48 2qewA1 MET 622 HE3 0.01 -0.04 -0.10 -0.04 2.10 1.94