============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 5 1.000 17.210 14.892 5.167 -99.200 -91.000 PHE 9 1.000 18.753 11.163 7.389 -99.200 -91.000 TRP 11 1.040 18.168 9.191 2.509 -99.200 -91.000 TRP6 11 1.020 16.462 10.692 3.163 -99.200 -91.000 TYR 18 0.840 -0.695 -11.610 11.670 -99.200 -91.000 TRP 34 1.040 -1.646 -8.526 16.287 -99.200 -91.000 TRP6 34 1.020 -3.530 -7.393 15.398 -99.200 -91.000 HIS 35 0.900 -3.435 -18.216 12.928 -99.200 -91.000 PHE 37 1.000 -7.583 -8.586 18.136 -99.200 -91.000 HIS 39 0.900 -7.610 -17.155 11.203 -99.200 -91.000 HIS 56 0.900 9.006 -10.232 2.685 -99.200 -91.000 TYR 57 0.840 7.851 -18.681 5.625 -99.200 -91.000 TRP 60 1.040 12.545 -15.268 0.610 -99.200 -91.000 TRP6 60 1.020 14.840 -15.050 0.143 -99.200 -91.000 TYR 75 0.840 12.978 -4.956 4.735 -99.200 -91.000 PHE 77 1.000 14.603 -8.023 8.668 -99.200 -91.000 TRP 81 1.040 9.119 -14.971 21.265 -99.200 -91.000 TRP6 81 1.020 8.795 -13.449 23.052 -99.200 -91.000 PHE 99 1.000 10.895 -15.499 5.961 -99.200 -91.000 TYR 100 0.840 12.292 -13.912 10.253 -99.200 -91.000 PHE 115 1.000 18.683 0.583 11.493 -99.200 -91.000 TYR 119 0.840 6.064 -8.179 20.909 -99.200 -91.000 HIS 120 0.900 5.770 -3.698 14.119 -99.200 -91.000 TRP 121 1.040 2.932 -4.122 17.856 -99.200 -91.000 TRP6 121 1.020 1.411 -2.737 16.703 -99.200 -91.000 PHE 125 1.000 -3.518 -18.878 21.748 -99.200 -91.000 TRP 133 1.040 3.838 -8.205 25.756 -99.200 -91.000 TRP6 133 1.020 6.176 -8.057 26.075 -99.200 -91.000 TRP 141 1.040 8.384 -16.365 29.950 -99.200 -91.000 TRP6 141 1.020 6.115 -15.739 29.941 -99.200 -91.000 PHE 142 1.000 11.749 -8.904 24.258 -99.200 -91.000 TYR 145 0.840 12.062 -13.335 20.113 -99.200 -91.000 PHE 150 1.000 20.168 -9.500 21.131 -99.200 -91.000 PHE 153 1.000 18.377 -14.538 12.863 -99.200 -91.000 TRP 160 1.040 20.584 -6.541 16.567 -99.200 -91.000 TRP6 160 1.020 19.363 -8.565 16.286 -99.200 -91.000 TRP 167 1.040 0.440 4.723 25.051 -99.200 -91.000 TRP6 167 1.020 -1.244 4.766 23.392 -99.200 -91.000 HIS 174 0.900 -1.896 -6.210 26.717 -99.200 -91.000 TYR 176 0.840 -7.183 3.037 24.268 -99.200 -91.000 HIS 179 0.900 -3.851 -2.547 17.330 -99.200 -91.000 TYR 187 0.840 -6.385 -1.875 38.946 -99.200 -91.000 PHE 190 1.000 -1.300 2.811 33.119 -99.200 -91.000 HIS 194 0.900 7.518 -1.880 36.278 -99.200 -91.000 HIS 200 0.900 14.680 -1.175 26.144 -99.200 -91.000 PHE 207 1.000 22.965 -5.413 20.829 -99.200 -91.000 PHE 220 1.000 10.324 4.749 23.208 -99.200 -91.000 TYR 224 0.840 2.661 19.720 17.150 -99.200 -91.000 PHE 225 1.000 -0.803 13.673 21.786 -99.200 -91.000 PHE 240 1.000 -2.884 11.708 30.858 -99.200 -91.000 HIS 242 0.900 5.741 15.013 24.972 -99.200 -91.000 PHE 244 1.000 -1.459 6.835 28.864 -99.200 -91.000 TYR 247 0.840 9.798 12.054 23.617 -99.200 -91.000 PHE 250 1.000 6.675 2.735 27.017 -99.200 -91.000 TYR 255 0.840 17.953 8.515 27.864 -99.200 -91.000 TYR 259 0.840 6.439 3.797 34.672 -99.200 -91.000 PHE 266 1.000 -4.833 7.756 33.771 -99.200 -91.000 TYR 270 0.840 -5.397 2.659 37.146 -99.200 -91.000 TYR 275 0.840 6.689 2.604 40.158 -99.200 -91.000 PHE 288 1.000 18.561 2.448 17.414 -99.200 -91.000 TYR 293 0.840 4.256 13.396 13.548 -99.200 -91.000 TYR 294 0.840 2.642 6.366 10.999 -99.200 -91.000 HIS 297 0.900 -3.681 12.727 16.920 -99.200 -91.000 PHE 301 1.000 -10.539 18.568 32.789 -99.200 -91.000 PHE 309 1.000 -6.734 11.907 20.812 -99.200 -91.000 TRP 321 1.040 -4.902 8.069 11.612 -99.200 -91.000 TRP6 321 1.020 -3.188 6.511 11.176 -99.200 -91.000 TYR 329 0.840 11.030 22.285 14.208 -99.200 -91.000 TRP 330 1.040 6.369 20.334 19.764 -99.200 -91.000 TRP6 330 1.020 5.908 18.435 21.101 -99.200 -91.000 TYR 339 0.840 13.139 12.040 28.395 -99.200 -91.000 TYR 345 0.840 18.946 5.487 13.141 -99.200 -91.000 PHE 353 1.000 -2.831 10.401 1.164 -99.200 -91.000 HIS 364 0.900 0.322 7.804 -12.661 -99.200 -91.000 TYR 371 0.840 2.149 11.727 5.678 -99.200 -91.000 HIS 375 0.900 4.653 14.231 7.614 -99.200 -91.000 TRP 380 1.040 17.572 19.972 5.340 -99.200 -91.000 TRP6 380 1.020 17.349 22.344 5.390 -99.200 -91.000 TYR 392 0.840 11.448 9.922 6.402 -99.200 -91.000 PHE 393 1.000 15.035 2.737 8.949 -99.200 -91.000 TRP 395 1.040 3.844 1.310 7.850 -99.200 -91.000 TRP6 395 1.020 4.825 -0.606 8.816 -99.200 -91.000 PHE 401 1.000 -4.039 -8.068 9.336 -99.200 -91.000 TRP 403 1.040 -0.882 -3.539 12.898 -99.200 -91.000 TRP6 403 1.020 0.217 -5.610 13.335 -99.200 -91.000 TYR 407 0.840 -4.701 -8.151 3.995 -99.200 -91.000 PHE 411 1.000 -0.549 3.422 6.718 -99.200 -91.000 TYR 415 0.840 -2.448 -1.473 -5.888 -99.200 -91.000 TYR 418 0.840 -3.292 -7.024 -0.470 -99.200 -91.000 TYR 430 0.840 8.834 4.072 -10.497 -99.200 -91.000 TRP 431 1.040 9.347 12.517 -4.291 -99.200 -91.000 TRP6 431 1.020 9.540 12.221 -1.939 -99.200 -91.000 TYR 432 0.840 12.377 6.857 0.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wc3A1 ASN 2 HA -0.11 -0.04 0.10 -0.75 4.76 3.96 2wc3A1 ASN 2 HB2 -0.05 -0.05 -0.08 -0.04 2.88 2.65 2wc3A1 ASN 2 HB3 -0.05 0.03 -0.06 -0.04 2.79 2.66 2wc3A1 ASN 2 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.93 2wc3A1 ASN 2 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 2wc3A1 VAL 3 H -0.12 0.14 0.07 -0.55 8.24 7.79 2wc3A1 VAL 3 HA -0.15 0.20 0.68 -0.75 4.13 4.11 2wc3A1 VAL 3 HB -0.08 -0.08 0.12 -0.04 2.12 2.04 2wc3A1 VAL 3 HG13 -0.06 -0.01 0.09 -0.04 0.97 0.94 2wc3A1 VAL 3 HG23 -0.07 0.00 -0.14 -0.04 0.95 0.70 2wc3A1 LYS 4 H -0.26 0.70 0.17 -0.55 8.42 8.48 2wc3A1 LYS 4 HA -1.11 0.11 0.69 -0.75 4.32 3.24 2wc3A1 LYS 4 HB2 -0.55 -0.11 0.12 -0.04 1.87 1.30 2wc3A1 LYS 4 HB3 -2.06 0.01 0.02 -0.04 1.79 -0.29 2wc3A1 LYS 4 HG2 -2.12 0.08 -0.08 -0.04 1.46 -0.71 2wc3A1 LYS 4 HG3 -0.70 0.05 -0.83 -0.04 1.46 -0.07 2wc3A1 LYS 4 HD2 -0.32 -0.05 -0.08 -0.04 1.69 1.20 2wc3A1 LYS 4 HD3 -0.50 -0.01 -0.01 -0.04 1.68 1.12 2wc3A1 LYS 4 HE2 -0.26 -0.01 -0.06 -0.04 2.99 2.62 2wc3A1 LYS 4 HE3 -0.46 0.08 -0.14 -0.04 2.99 2.42 2wc3A1 LYS 5 H 0.07 0.14 0.06 -0.55 8.42 8.14 2wc3A1 LYS 5 HA 0.23 0.26 1.01 -0.75 4.32 5.07 2wc3A1 LYS 5 HB2 0.12 -0.13 0.11 -0.04 1.87 1.94 2wc3A1 LYS 5 HB3 0.16 0.16 0.02 -0.04 1.79 2.09 2wc3A1 PHE 6 H 0.60 0.67 0.36 -0.55 8.34 9.42 2wc3A1 PHE 6 HA 0.05 0.06 0.61 -0.75 4.62 4.58 2wc3A1 PHE 6 HB2 0.08 0.11 0.06 -0.04 3.15 3.35 2wc3A1 PHE 6 HB3 -0.57 0.03 0.08 -0.04 3.06 2.55 2wc3A1 PHE 6 HD2 -0.91 0.10 -0.00 -0.04 7.28 6.43 2wc3A1 PHE 6 HE2 -0.09 -0.06 -0.13 -0.04 7.38 7.06 2wc3A1 PHE 6 HZ 0.16 0.09 -0.05 -0.04 7.32 7.48 2wc3A1 PRO 7 HA 0.06 0.01 0.51 -0.51 4.44 4.52 2wc3A1 PRO 7 HB2 0.12 0.09 -0.06 -0.04 2.28 2.39 2wc3A1 PRO 7 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 2wc3A1 PRO 7 HG2 0.05 0.12 0.08 -0.04 2.03 2.24 2wc3A1 PRO 7 HG3 -0.07 0.03 0.07 -0.04 2.03 2.03 2wc3A1 PRO 7 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 2wc3A1 PRO 7 HD3 -0.21 0.09 0.22 -0.04 3.65 3.71 2wc3A1 GLU 8 H 0.07 0.06 0.16 -0.55 8.60 8.35 2wc3A1 GLU 8 HA 0.11 0.05 0.47 -0.75 4.29 4.16 2wc3A1 GLU 8 HB2 0.06 0.01 0.15 -0.04 2.09 2.27 2wc3A1 GLU 8 HB3 0.05 -0.03 0.18 -0.04 1.99 2.15 2wc3A1 GLU 8 HG2 0.04 -0.03 0.00 -0.04 2.34 2.31 2wc3A1 GLU 8 HG3 0.05 0.03 -0.25 -0.04 2.34 2.13 2wc3A1 GLY 9 H 0.11 0.12 0.20 -0.55 8.43 8.32 2wc3A1 GLY 9 HA2 0.07 -0.02 0.34 -0.51 4.01 3.89 2wc3A1 GLY 9 HA3 0.06 0.05 0.37 -0.51 4.01 3.98 2wc3A1 PHE 10 H 0.21 0.47 -0.38 -0.55 8.34 8.08 2wc3A1 PHE 10 HA -0.13 0.12 0.35 -0.75 4.62 4.21 2wc3A1 PHE 10 HB2 0.00 0.14 0.04 -0.04 3.15 3.30 2wc3A1 PHE 10 HB3 -0.21 -0.07 -0.06 -0.04 3.06 2.68 2wc3A1 PHE 10 HD2 -1.18 0.07 -0.22 -0.04 7.28 5.91 2wc3A1 PHE 10 HE2 -0.96 -0.02 -0.29 -0.04 7.38 6.07 2wc3A1 PHE 10 HZ -0.10 -0.07 -0.36 -0.04 7.32 6.75 2wc3A1 LEU 11 H -1.00 0.45 0.38 -0.55 8.37 7.65 2wc3A1 LEU 11 HA -0.21 0.16 0.60 -0.75 4.35 4.14 2wc3A1 LEU 11 HB2 -0.15 0.19 0.15 -0.04 1.64 1.79 2wc3A1 LEU 11 HB3 -0.34 -0.21 0.15 -0.04 1.64 1.21 2wc3A1 LEU 11 HG -0.26 -0.12 -0.24 -0.04 1.64 0.99 2wc3A1 LEU 11 HD13 -0.00 0.03 -0.06 -0.04 0.93 0.85 2wc3A1 LEU 11 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.90 2wc3A1 TRP 12 H 0.03 0.26 0.22 -0.55 7.97 7.94 2wc3A1 TRP 12 HA -0.08 0.16 1.04 -0.75 4.62 4.98 2wc3A1 TRP 12 HB2 -0.16 -0.01 0.25 -0.04 3.23 3.27 2wc3A1 TRP 12 HB3 -0.23 -0.02 0.03 -0.04 3.23 2.98 2wc3A1 TRP 12 HD1 -0.04 0.10 0.07 -0.04 7.22 7.30 2wc3A1 TRP 12 HE1 -0.02 0.05 -0.06 -0.04 10.20 10.12 2wc3A1 TRP 12 HE3 0.29 0.01 -0.01 -0.04 7.59 7.84 2wc3A1 TRP 12 HZ2 -0.90 0.10 -0.38 -0.04 7.44 6.22 2wc3A1 TRP 12 HZ3 -0.36 -0.09 -0.10 -0.04 7.13 6.54 2wc3A1 TRP 12 HH2 -1.46 -0.02 -0.13 -0.04 7.19 5.53 2wc3A1 GLY 13 H -0.03 0.73 0.44 -0.55 8.43 9.03 2wc3A1 GLY 13 HA2 -0.01 0.20 1.09 -0.51 4.01 4.78 2wc3A1 GLY 13 HA3 -0.72 -0.01 0.21 -0.51 4.01 2.98 2wc3A1 VAL 14 H 0.27 0.55 0.35 -0.55 8.24 8.85 2wc3A1 VAL 14 HA 0.18 0.16 0.72 -0.75 4.13 4.43 2wc3A1 VAL 14 HB 0.09 -0.14 0.07 -0.04 2.12 2.10 2wc3A1 VAL 14 HG13 0.15 0.01 -0.10 -0.04 0.97 0.99 2wc3A1 VAL 14 HG23 0.21 0.02 0.03 -0.04 0.95 1.17 2wc3A1 ALA 15 H 0.08 0.51 0.31 -0.55 8.40 8.76 2wc3A1 ALA 15 HA 0.07 0.42 1.12 -0.75 4.34 5.19 2wc3A1 ALA 15 HB3 0.29 -0.00 -0.03 -0.04 1.41 1.62 2wc3A1 THR 16 H -0.06 0.71 0.38 -0.55 8.28 8.77 2wc3A1 THR 16 HA -0.72 0.07 0.53 -0.75 4.39 3.52 2wc3A1 THR 16 HB -0.14 -0.09 0.11 -0.04 4.32 4.17 2wc3A1 THR 16 HG23 -0.10 0.00 -0.10 -0.04 1.22 0.99 2wc3A1 ALA 17 H -0.05 0.24 0.17 -0.55 8.40 8.21 2wc3A1 ALA 17 HA -0.11 0.16 0.67 -0.75 4.34 4.30 2wc3A1 ALA 17 HB3 -0.63 0.03 0.01 -0.04 1.41 0.78 2wc3A1 SER 18 H 0.09 0.19 0.07 -0.55 8.46 8.26 2wc3A1 SER 18 HA 0.20 0.14 0.11 -0.75 4.49 4.18 2wc3A1 SER 18 HB2 0.37 0.08 -0.01 -0.04 3.95 4.35 2wc3A1 SER 18 HB3 0.33 0.31 -0.07 -0.04 3.93 4.47 2wc3A1 TYR 19 H 0.25 0.12 -0.05 -0.55 8.29 8.06 2wc3A1 TYR 19 HA 0.06 0.12 0.29 -0.75 4.56 4.28 2wc3A1 TYR 19 HB2 0.23 -0.05 0.07 -0.04 3.06 3.28 2wc3A1 TYR 19 HB3 0.04 0.06 -0.01 -0.04 2.98 3.03 2wc3A1 TYR 19 HD2 -0.00 0.05 -0.09 -0.04 7.15 7.07 2wc3A1 TYR 19 HE2 -0.08 0.06 -0.10 -0.04 6.85 6.69 2wc3A1 GLN 20 H -0.13 0.16 -0.48 -0.55 8.47 7.47 2wc3A1 GLN 20 HA -0.28 0.10 0.40 -0.75 4.36 3.83 2wc3A1 GLN 20 HB2 -0.16 0.02 0.09 -0.04 2.15 2.06 2wc3A1 GLN 20 HB3 -0.22 -0.00 0.05 -0.04 2.02 1.80 2wc3A1 GLN 20 HG2 -1.56 0.08 0.03 -0.04 2.40 0.91 2wc3A1 GLN 20 HG3 -0.73 -0.14 -0.04 -0.04 2.39 1.44 2wc3A1 GLN 20 HE21 -0.20 -0.03 -0.10 -0.04 6.97 6.60 2wc3A1 GLN 20 HE22 -0.88 0.47 0.10 -0.04 7.69 7.34 2wc3A1 ILE 21 H -0.06 0.32 -0.10 -0.55 8.25 7.86 2wc3A1 ILE 21 HA 0.01 0.15 1.07 -0.75 4.18 4.66 2wc3A1 ILE 21 HB -0.03 0.02 0.04 -0.04 1.89 1.89 2wc3A1 ILE 21 HG12 -0.03 0.08 0.00 -0.04 1.49 1.50 2wc3A1 ILE 21 HG13 0.02 0.02 -0.22 -0.04 1.21 0.99 2wc3A1 ILE 21 HG23 -0.11 0.00 -0.13 -0.04 0.93 0.65 2wc3A1 ILE 21 HD13 -0.46 0.00 -0.10 -0.04 0.88 0.28 2wc3A1 GLU 22 H 0.02 0.53 0.14 -0.55 8.60 8.74 2wc3A1 GLU 22 HA 0.26 -0.12 0.04 -0.75 4.29 3.73 2wc3A1 GLU 22 HB2 0.09 0.02 0.07 -0.04 2.09 2.23 2wc3A1 GLU 22 HB3 0.10 0.13 -0.05 -0.04 1.99 2.13 2wc3A1 GLU 22 HG2 0.54 0.00 -0.09 -0.04 2.34 2.75 2wc3A1 GLU 22 HG3 0.28 -0.03 0.09 -0.04 2.34 2.64 2wc3A1 GLY 23 H -0.12 0.05 -0.16 -0.55 8.43 7.66 2wc3A1 GLY 23 HA2 -0.11 0.27 -0.05 -0.51 4.01 3.61 2wc3A1 GLY 23 HA3 -0.03 0.17 0.52 -0.51 4.01 4.16 2wc3A1 SER 24 H -0.06 0.42 0.28 -0.55 8.46 8.56 2wc3A1 SER 24 HA -0.11 0.01 0.37 -0.75 4.49 4.01 2wc3A1 SER 24 HB2 -0.43 0.10 -0.07 -0.04 3.95 3.51 2wc3A1 SER 24 HB3 -0.33 -0.09 0.17 -0.04 3.93 3.64 2wc3A1 PRO 25 HA -0.04 0.09 0.17 -0.51 4.44 4.14 2wc3A1 PRO 25 HB2 -0.01 0.00 -0.15 -0.04 2.28 2.08 2wc3A1 PRO 25 HB3 0.20 -0.05 -0.05 -0.04 2.02 2.08 2wc3A1 PRO 25 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 2wc3A1 PRO 25 HG3 0.22 -0.03 -0.09 -0.04 2.03 2.09 2wc3A1 PRO 25 HD2 -0.03 0.14 0.18 -0.04 3.68 3.92 2wc3A1 PRO 25 HD3 -0.04 0.16 -0.20 -0.04 3.65 3.54 2wc3A1 LEU 26 H -0.12 0.05 -0.35 -0.55 8.37 7.40 2wc3A1 LEU 26 HA -0.11 0.33 0.69 -0.75 4.35 4.50 2wc3A1 LEU 26 HB2 -0.10 -0.03 -0.05 -0.04 1.64 1.42 2wc3A1 LEU 26 HB3 -0.11 0.07 0.06 -0.04 1.64 1.62 2wc3A1 LEU 26 HG -0.25 -0.10 -0.14 -0.04 1.64 1.11 2wc3A1 LEU 26 HD13 -0.21 0.01 -0.06 -0.04 0.93 0.63 2wc3A1 LEU 26 HD23 -0.36 0.04 -0.35 -0.04 0.89 0.19 2wc3A1 ALA 27 H -0.26 0.48 -0.33 -0.55 8.40 7.75 2wc3A1 ALA 27 HA -0.10 -0.03 0.36 -0.75 4.34 3.81 2wc3A1 ALA 27 HB3 -0.42 0.01 0.07 -0.04 1.41 1.03 2wc3A1 ASP 28 H -0.01 0.11 0.18 -0.55 8.40 8.13 2wc3A1 ASP 28 HA 0.02 0.02 0.36 -0.75 4.63 4.27 2wc3A1 ASP 28 HB2 0.08 0.14 -0.38 -0.04 2.71 2.51 2wc3A1 ASP 28 HB3 0.07 -0.06 0.12 -0.04 2.70 2.79 2wc3A1 GLY 29 H -0.01 0.12 -0.08 -0.55 8.43 7.91 2wc3A1 GLY 29 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.75 2wc3A1 GLY 29 HA3 0.02 0.01 0.44 -0.51 4.01 3.96 2wc3A1 ALA 30 H -0.02 0.37 -0.57 -0.55 8.40 7.64 2wc3A1 ALA 30 HA 0.04 0.09 0.42 -0.75 4.34 4.13 2wc3A1 ALA 30 HB3 -0.02 -0.04 -0.07 -0.04 1.41 1.24 2wc3A1 GLY 31 H 0.03 0.38 0.24 -0.55 8.43 8.54 2wc3A1 GLY 31 HA2 -0.02 0.06 0.62 -0.51 4.01 4.16 2wc3A1 GLY 31 HA3 -0.00 0.15 0.50 -0.51 4.01 4.15 2wc3A1 MET 32 H -0.03 0.11 0.16 -0.55 8.47 8.16 2wc3A1 MET 32 HA -0.13 0.08 0.57 -0.75 4.52 4.29 2wc3A1 MET 32 HB2 -0.04 -0.06 0.10 -0.04 2.15 2.11 2wc3A1 MET 32 HB3 -0.09 0.03 0.06 -0.04 2.03 1.99 2wc3A1 MET 32 HG2 -0.31 0.03 0.01 -0.04 2.63 2.31 2wc3A1 MET 32 HG3 -0.12 0.03 0.07 -0.04 2.56 2.51 2wc3A1 MET 32 HE3 -0.31 -0.00 -0.01 -0.04 2.10 1.74 2wc3A1 SER 33 H 0.11 0.08 0.18 -0.55 8.46 8.28 2wc3A1 SER 33 HA 0.12 0.23 0.95 -0.75 4.49 5.04 2wc3A1 SER 33 HB2 0.21 -0.02 -0.01 -0.04 3.95 4.10 2wc3A1 SER 33 HB3 0.19 0.16 0.02 -0.04 3.93 4.26 2wc3A1 ILE 34 H 0.17 0.53 0.14 -0.55 8.25 8.54 2wc3A1 ILE 34 HA 0.22 0.15 0.49 -0.75 4.18 4.29 2wc3A1 ILE 34 HB -0.03 0.05 0.08 -0.04 1.89 1.95 2wc3A1 ILE 34 HG12 0.19 -0.09 0.16 -0.04 1.49 1.72 2wc3A1 ILE 34 HG13 -0.03 0.01 -0.11 -0.04 1.21 1.03 2wc3A1 ILE 34 HG23 0.09 0.04 -0.11 -0.04 0.93 0.92 2wc3A1 ILE 34 HD13 0.09 0.03 -0.12 -0.04 0.88 0.84 2wc3A1 TRP 35 H 0.22 0.03 -0.15 -0.55 7.97 7.52 2wc3A1 TRP 35 HA 0.09 0.19 0.65 -0.75 4.62 4.79 2wc3A1 TRP 35 HB2 -0.33 -0.07 0.06 -0.04 3.23 2.86 2wc3A1 TRP 35 HB3 -0.99 0.04 -0.06 -0.04 3.23 2.18 2wc3A1 TRP 35 HD1 0.11 0.20 -0.08 -0.04 7.22 7.41 2wc3A1 TRP 35 HE1 -0.28 0.09 -0.01 -0.04 10.20 9.95 2wc3A1 TRP 35 HE3 0.54 -0.03 -0.01 -0.04 7.59 8.04 2wc3A1 TRP 35 HZ2 -0.86 0.06 0.03 -0.04 7.44 6.63 2wc3A1 TRP 35 HZ3 0.66 0.15 -0.21 -0.04 7.13 7.68 2wc3A1 TRP 35 HH2 0.17 0.07 0.02 -0.04 7.19 7.41 2wc3A1 HIS 36 H 0.17 0.00 -0.17 -0.55 8.41 7.87 2wc3A1 HIS 36 HA 0.32 0.05 0.53 -0.75 4.63 4.77 2wc3A1 HIS 36 HB2 0.19 -0.07 0.10 -0.04 3.26 3.44 2wc3A1 HIS 36 HB3 0.04 0.15 0.14 -0.04 3.20 3.49 2wc3A1 HIS 36 HD2 -0.14 0.04 -0.15 -0.04 6.97 6.66 2wc3A1 HIS 36 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.62 2wc3A1 THR 37 H 0.09 0.28 -0.22 -0.55 8.28 7.88 2wc3A1 THR 37 HA -0.08 0.11 0.26 -0.75 4.39 3.93 2wc3A1 THR 37 HB -0.14 0.08 -0.01 -0.04 4.32 4.21 2wc3A1 THR 37 HG23 -0.85 0.01 -0.02 -0.04 1.22 0.32 2wc3A1 PHE 38 H 0.11 0.32 -0.24 -0.55 8.34 7.98 2wc3A1 PHE 38 HA -0.11 0.13 0.39 -0.75 4.62 4.28 2wc3A1 PHE 38 HB2 -0.39 0.07 0.14 -0.04 3.15 2.93 2wc3A1 PHE 38 HB3 -0.46 -0.11 0.14 -0.04 3.06 2.59 2wc3A1 PHE 38 HD2 -0.49 -0.01 -0.19 -0.04 7.28 6.54 2wc3A1 PHE 38 HE2 -0.10 0.12 -0.13 -0.04 7.38 7.22 2wc3A1 PHE 38 HZ -0.07 0.23 -0.29 -0.04 7.32 7.16 2wc3A1 SER 39 H 0.20 0.43 -0.19 -0.55 8.46 8.35 2wc3A1 SER 39 HA 0.03 0.13 0.51 -0.75 4.49 4.40 2wc3A1 SER 39 HB2 0.28 0.20 0.17 -0.04 3.95 4.57 2wc3A1 SER 39 HB3 0.68 -0.10 0.08 -0.04 3.93 4.55 2wc3A1 HIS 40 H 0.02 0.36 -0.30 -0.55 8.41 7.94 2wc3A1 HIS 40 HA -0.07 0.15 0.84 -0.75 4.63 4.79 2wc3A1 HIS 40 HB2 -0.23 0.06 0.07 -0.04 3.26 3.12 2wc3A1 HIS 40 HB3 -0.13 -0.03 0.13 -0.04 3.20 3.12 2wc3A1 HIS 40 HD2 -0.73 0.13 0.06 -0.04 6.97 6.37 2wc3A1 HIS 40 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 2wc3A1 THR 41 H -0.11 0.28 -0.61 -0.55 8.28 7.29 2wc3A1 THR 41 HA -0.05 0.11 0.83 -0.75 4.39 4.53 2wc3A1 THR 41 HB -0.25 0.11 0.17 -0.04 4.32 4.30 2wc3A1 THR 41 HG23 -0.09 0.02 -0.08 -0.04 1.22 1.03 2wc3A1 PRO 42 HA -0.05 -0.02 0.35 -0.51 4.44 4.21 2wc3A1 PRO 42 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 2wc3A1 PRO 42 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 2wc3A1 PRO 42 HG2 -0.02 0.01 0.08 -0.04 2.03 2.07 2wc3A1 PRO 42 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 2wc3A1 PRO 42 HD2 -0.04 0.07 0.20 -0.04 3.68 3.87 2wc3A1 PRO 42 HD3 -0.02 0.31 0.27 -0.04 3.65 4.16 2wc3A1 GLY 43 H -0.04 0.08 0.15 -0.55 8.43 8.08 2wc3A1 GLY 43 HA2 -0.03 -0.05 0.35 -0.51 4.01 3.77 2wc3A1 GLY 43 HA3 -0.05 0.20 0.64 -0.51 4.01 4.29 2wc3A1 ASN 44 H -0.17 0.45 -0.29 -0.55 8.53 7.98 2wc3A1 ASN 44 HA -0.18 0.14 0.57 -0.75 4.76 4.54 2wc3A1 ASN 44 HB2 -0.57 0.30 0.17 -0.04 2.88 2.74 2wc3A1 ASN 44 HB3 -1.41 -0.15 -0.03 -0.04 2.79 1.16 2wc3A1 ASN 44 HD21 -0.34 -0.04 -0.02 -0.04 7.03 6.59 2wc3A1 ASN 44 HD22 -1.01 0.15 0.12 -0.04 7.74 6.96 2wc3A1 VAL 45 H -0.04 0.09 -0.03 -0.55 8.24 7.71 2wc3A1 VAL 45 HA 0.14 0.30 1.09 -0.75 4.13 4.90 2wc3A1 VAL 45 HB 0.13 0.06 0.03 -0.04 2.12 2.30 2wc3A1 VAL 45 HG13 0.20 0.01 -0.16 -0.04 0.97 0.98 2wc3A1 VAL 45 HG23 0.39 -0.02 -0.23 -0.04 0.95 1.05 2wc3A1 LYS 46 H 0.07 0.69 0.22 -0.55 8.42 8.85 2wc3A1 LYS 46 HA 0.03 0.00 0.38 -0.75 4.32 3.98 2wc3A1 LYS 46 HB2 0.04 0.16 0.24 -0.04 1.87 2.27 2wc3A1 LYS 46 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.68 2wc3A1 LYS 46 HG2 0.02 -0.07 -0.07 -0.04 1.46 1.31 2wc3A1 LYS 46 HG3 0.03 -0.01 0.08 -0.04 1.46 1.51 2wc3A1 LYS 46 HD2 0.01 0.07 0.09 -0.04 1.69 1.81 2wc3A1 LYS 46 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2wc3A1 LYS 46 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 2wc3A1 LYS 46 HE3 0.04 0.05 0.05 -0.04 2.99 3.08 2wc3A1 ASN 47 H 0.03 0.16 0.21 -0.55 8.53 8.38 2wc3A1 ASN 47 HA 0.03 0.00 0.35 -0.75 4.76 4.39 2wc3A1 ASN 47 HB2 0.05 0.00 -0.30 -0.04 2.88 2.59 2wc3A1 ASN 47 HB3 0.05 0.00 0.10 -0.04 2.79 2.90 2wc3A1 ASN 47 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 2wc3A1 ASN 47 HD22 0.03 0.04 0.07 -0.04 7.74 7.83 2wc3A1 GLY 48 H 0.03 0.52 -0.47 -0.55 8.43 7.97 2wc3A1 GLY 48 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 2wc3A1 GLY 48 HA3 0.01 0.03 0.47 -0.51 4.01 4.01 2wc3A1 ASP 49 H 0.08 0.38 -0.31 -0.55 8.40 8.00 2wc3A1 ASP 49 HA 0.12 0.03 0.46 -0.75 4.63 4.50 2wc3A1 ASP 49 HB2 0.12 0.08 0.04 -0.04 2.71 2.91 2wc3A1 ASP 49 HB3 0.17 -0.06 -0.00 -0.04 2.70 2.76 2wc3A1 THR 50 H 0.07 0.15 0.23 -0.55 8.28 8.18 2wc3A1 THR 50 HA -0.10 0.24 0.70 -0.75 4.39 4.47 2wc3A1 THR 50 HB -0.32 -0.02 0.04 -0.04 4.32 3.98 2wc3A1 THR 50 HG23 -0.45 0.13 -0.25 -0.04 1.22 0.61 2wc3A1 GLY 51 H -0.36 0.21 0.03 -0.55 8.43 7.76 2wc3A1 GLY 51 HA2 -0.59 0.12 0.73 -0.51 4.01 3.76 2wc3A1 GLY 51 HA3 -1.33 0.11 0.34 -0.51 4.01 2.62 2wc3A1 ASP 52 H -0.09 0.13 -0.44 -0.55 8.40 7.45 2wc3A1 ASP 52 HA 0.06 0.03 0.36 -0.75 4.63 4.32 2wc3A1 ASP 52 HB2 0.02 0.01 0.04 -0.04 2.71 2.74 2wc3A1 ASP 52 HB3 0.05 0.06 -0.04 -0.04 2.70 2.73 2wc3A1 VAL 53 H -0.07 0.02 -0.24 -0.55 8.24 7.40 2wc3A1 VAL 53 HA -0.03 0.13 0.92 -0.75 4.13 4.39 2wc3A1 VAL 53 HB -0.11 -0.02 0.07 -0.04 2.12 2.02 2wc3A1 VAL 53 HG13 -0.03 0.05 -0.17 -0.04 0.97 0.78 2wc3A1 VAL 53 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.77 2wc3A1 ALA 54 H -0.09 0.04 0.03 -0.55 8.40 7.84 2wc3A1 ALA 54 HA 0.07 0.03 0.31 -0.75 4.34 4.00 2wc3A1 ALA 54 HB3 -0.05 0.08 -0.20 -0.04 1.41 1.21 2wc3A1 CYS 55 H 0.07 0.28 0.22 -0.55 8.50 8.52 2wc3A1 CYS 55 HA 0.12 0.18 0.78 -0.75 4.58 4.92 2wc3A1 CYS 55 HB2 0.10 -0.02 0.13 -0.04 2.97 3.14 2wc3A1 CYS 55 HB3 0.06 0.02 0.12 -0.04 2.97 3.13 2wc3A1 ASP 56 H 0.05 0.56 -0.14 -0.55 8.40 8.32 2wc3A1 ASP 56 HA 0.07 0.09 0.38 -0.75 4.63 4.41 2wc3A1 ASP 56 HB2 0.03 0.01 -0.20 -0.04 2.71 2.51 2wc3A1 ASP 56 HB3 0.04 0.18 -0.02 -0.04 2.70 2.86 2wc3A1 HIS 57 H 0.21 0.42 -0.25 -0.55 8.41 8.25 2wc3A1 HIS 57 HA 0.13 0.02 0.33 -0.75 4.63 4.35 2wc3A1 HIS 57 HB2 0.11 0.04 -0.11 -0.04 3.26 3.26 2wc3A1 HIS 57 HB3 0.18 -0.08 -0.30 -0.04 3.20 2.96 2wc3A1 HIS 57 HD2 0.41 0.00 -0.22 -0.04 6.97 7.12 2wc3A1 HIS 57 HE1 0.02 0.07 -0.06 -0.04 7.75 7.74 2wc3A1 TYR 58 H 0.25 0.58 -0.10 -0.55 8.29 8.47 2wc3A1 TYR 58 HA -0.10 0.02 0.36 -0.75 4.56 4.08 2wc3A1 TYR 58 HB2 -0.18 0.10 -0.05 -0.04 3.06 2.90 2wc3A1 TYR 58 HB3 -0.10 -0.03 -0.09 -0.04 2.98 2.72 2wc3A1 TYR 58 HD2 -0.83 -0.05 -0.08 -0.04 7.15 6.16 2wc3A1 TYR 58 HE2 -0.47 -0.04 -0.02 -0.04 6.85 6.28 2wc3A1 ASN 59 H 0.15 0.25 -0.32 -0.55 8.53 8.07 2wc3A1 ASN 59 HA 0.14 0.22 1.01 -0.75 4.76 5.38 2wc3A1 ASN 59 HB2 0.05 0.09 0.10 -0.04 2.88 3.08 2wc3A1 ASN 59 HB3 0.03 -0.01 0.10 -0.04 2.79 2.87 2wc3A1 ASN 59 HD21 0.11 -0.03 -0.03 -0.04 7.03 7.04 2wc3A1 ASN 59 HD22 0.08 0.04 0.02 -0.04 7.74 7.84 2wc3A1 ARG 60 H 0.05 0.27 0.04 -0.55 8.46 8.27 2wc3A1 ARG 60 HA -0.22 0.16 0.70 -0.75 4.34 4.23 2wc3A1 ARG 60 HB2 0.00 0.08 -0.00 -0.04 1.90 1.93 2wc3A1 ARG 60 HB3 -0.08 -0.10 0.13 -0.04 1.80 1.71 2wc3A1 ARG 60 HG2 -0.06 -0.03 -0.08 -0.04 1.67 1.46 2wc3A1 ARG 60 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.58 2wc3A1 ARG 60 HD2 0.01 0.22 -0.00 -0.04 3.22 3.41 2wc3A1 ARG 60 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.14 2wc3A1 TRP 61 H 0.03 0.40 -0.25 -0.55 7.97 7.60 2wc3A1 TRP 61 HA -0.84 -0.04 0.31 -0.75 4.62 3.29 2wc3A1 TRP 61 HB2 -0.44 -0.03 -0.04 -0.04 3.23 2.68 2wc3A1 TRP 61 HB3 -0.47 0.20 0.06 -0.04 3.23 2.98 2wc3A1 TRP 61 HD1 -0.06 0.19 -0.27 -0.04 7.22 7.04 2wc3A1 TRP 61 HE1 -0.09 0.04 0.01 -0.04 10.20 10.11 2wc3A1 TRP 61 HE3 -0.21 -0.03 -0.37 -0.04 7.59 6.94 2wc3A1 TRP 61 HZ2 -0.08 0.02 -0.01 -0.04 7.44 7.33 2wc3A1 TRP 61 HZ3 -0.12 0.09 -0.14 -0.04 7.13 6.92 2wc3A1 TRP 61 HH2 -0.08 0.03 -0.04 -0.04 7.19 7.06 2wc3A1 LYS 62 H -1.81 0.18 -0.24 -0.55 8.42 5.99 2wc3A1 LYS 62 HA -0.52 0.11 0.37 -0.75 4.32 3.53 2wc3A1 LYS 62 HB2 -2.35 0.04 0.06 -0.04 1.87 -0.42 2wc3A1 LYS 62 HB3 -0.89 -0.02 0.07 -0.04 1.79 0.91 2wc3A1 LYS 62 HG2 -0.36 -0.01 -0.15 -0.04 1.46 0.90 2wc3A1 LYS 62 HG3 -0.40 0.03 0.02 -0.04 1.46 1.07 2wc3A1 LYS 62 HD2 -0.45 0.01 -0.01 -0.04 1.69 1.20 2wc3A1 LYS 62 HD3 -0.36 -0.01 -0.02 -0.04 1.68 1.25 2wc3A1 LYS 62 HE2 -0.14 0.00 -0.04 -0.04 2.99 2.77 2wc3A1 LYS 62 HE3 -0.08 0.03 -0.02 -0.04 2.99 2.88 2wc3A1 GLU 63 H -0.42 0.17 -0.10 -0.55 8.60 7.70 2wc3A1 GLU 63 HA -0.18 0.05 0.44 -0.75 4.29 3.85 2wc3A1 GLU 63 HB2 -0.18 0.13 0.12 -0.04 2.09 2.13 2wc3A1 GLU 63 HB3 -0.12 -0.01 0.01 -0.04 1.99 1.83 2wc3A1 GLU 63 HG2 -0.14 0.03 0.03 -0.04 2.34 2.22 2wc3A1 GLU 63 HG3 -0.17 0.01 0.02 -0.04 2.34 2.17 2wc3A1 ASP 64 H -0.13 0.54 -0.15 -0.55 8.40 8.12 2wc3A1 ASP 64 HA -0.05 0.00 0.47 -0.75 4.63 4.30 2wc3A1 ASP 64 HB2 0.14 0.11 0.04 -0.04 2.71 2.96 2wc3A1 ASP 64 HB3 0.06 -0.07 -0.05 -0.04 2.70 2.60 2wc3A1 ILE 65 H -0.08 0.58 -0.18 -0.55 8.25 8.02 2wc3A1 ILE 65 HA -0.17 -0.01 0.40 -0.75 4.18 3.64 2wc3A1 ILE 65 HB -0.04 0.12 0.15 -0.04 1.89 2.08 2wc3A1 ILE 65 HG12 -0.15 -0.02 -0.03 -0.04 1.49 1.26 2wc3A1 ILE 65 HG13 -0.03 -0.05 0.01 -0.04 1.21 1.10 2wc3A1 ILE 65 HG23 -0.04 -0.00 -0.19 -0.04 0.93 0.66 2wc3A1 ILE 65 HD13 0.16 -0.02 -0.06 -0.04 0.88 0.92 2wc3A1 GLU 66 H -0.12 0.53 -0.11 -0.55 8.60 8.36 2wc3A1 GLU 66 HA -0.06 0.07 0.39 -0.75 4.29 3.93 2wc3A1 GLU 66 HB2 -0.10 0.06 0.16 -0.04 2.09 2.16 2wc3A1 GLU 66 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.87 2wc3A1 GLU 66 HG2 -0.07 0.01 0.02 -0.04 2.34 2.26 2wc3A1 GLU 66 HG3 -0.10 0.06 0.01 -0.04 2.34 2.26 2wc3A1 ILE 67 H -0.08 0.36 -0.50 -0.55 8.25 7.48 2wc3A1 ILE 67 HA -0.05 0.00 0.54 -0.75 4.18 3.92 2wc3A1 ILE 67 HB -0.07 0.00 0.14 -0.04 1.89 1.91 2wc3A1 ILE 67 HG12 -0.05 0.00 0.01 -0.04 1.49 1.40 2wc3A1 ILE 67 HG13 -0.07 0.00 0.10 -0.04 1.21 1.20 2wc3A1 ILE 67 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.73 2wc3A1 ILE 67 HD13 -0.05 -0.05 -0.04 -0.04 0.88 0.70 2wc3A1 ILE 68 H -0.10 0.44 -0.07 -0.55 8.25 7.97 2wc3A1 ILE 68 HA -0.04 -0.02 0.46 -0.75 4.18 3.83 2wc3A1 ILE 68 HB -0.10 0.16 0.09 -0.04 1.89 2.00 2wc3A1 ILE 68 HG12 -0.14 -0.11 -0.01 -0.04 1.49 1.18 2wc3A1 ILE 68 HG13 -0.20 0.18 0.10 -0.04 1.21 1.25 2wc3A1 ILE 68 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.78 2wc3A1 ILE 68 HD13 -0.62 -0.02 -0.09 -0.04 0.88 0.11 2wc3A1 GLU 69 H -0.05 0.43 -0.17 -0.55 8.60 8.26 2wc3A1 GLU 69 HA -0.01 0.18 0.37 -0.75 4.29 4.07 2wc3A1 GLU 69 HB2 -0.02 0.04 0.06 -0.04 2.09 2.12 2wc3A1 GLU 69 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.02 2wc3A1 GLU 69 HG2 -0.02 -0.02 -0.26 -0.04 2.34 2.00 2wc3A1 GLU 69 HG3 -0.01 0.12 0.03 -0.04 2.34 2.44 2wc3A1 LYS 70 H -0.03 0.44 -0.19 -0.55 8.42 8.08 2wc3A1 LYS 70 HA -0.01 0.04 0.39 -0.75 4.32 3.97 2wc3A1 LEU 71 H -0.02 0.37 -0.33 -0.55 8.37 7.84 2wc3A1 LEU 71 HA -0.01 -0.01 0.39 -0.75 4.35 3.96 2wc3A1 LEU 71 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 2wc3A1 LEU 71 HB3 -0.01 -0.06 0.10 -0.04 1.64 1.63 2wc3A1 LEU 71 HG -0.05 0.18 0.06 -0.04 1.64 1.79 2wc3A1 LEU 71 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.85 2wc3A1 LEU 71 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.63 2wc3A1 GLY 72 H -0.02 0.31 -0.54 -0.55 8.43 7.64 2wc3A1 GLY 72 HA2 -0.02 0.09 0.29 -0.51 4.01 3.85 2wc3A1 GLY 72 HA3 -0.05 0.01 0.48 -0.51 4.01 3.94 2wc3A1 VAL 73 H -0.01 0.26 -0.14 -0.55 8.24 7.80 2wc3A1 VAL 73 HA -0.03 0.06 0.48 -0.75 4.13 3.88 2wc3A1 VAL 73 HB 0.05 -0.03 0.07 -0.04 2.12 2.17 2wc3A1 VAL 73 HG13 0.15 -0.01 -0.10 -0.04 0.97 0.96 2wc3A1 VAL 73 HG23 0.06 -0.02 -0.13 -0.04 0.95 0.82 2wc3A1 LYS 74 H 0.06 0.30 0.35 -0.55 8.42 8.58 2wc3A1 LYS 74 HA 0.05 0.26 0.51 -0.75 4.32 4.38 2wc3A1 LYS 74 HB2 0.07 -0.10 0.25 -0.04 1.87 2.06 2wc3A1 LYS 74 HB3 0.05 -0.03 0.16 -0.04 1.79 1.93 2wc3A1 ALA 75 H 0.02 0.28 0.17 -0.55 8.40 8.32 2wc3A1 ALA 75 HA 0.14 0.18 0.79 -0.75 4.34 4.71 2wc3A1 ALA 75 HB3 -0.14 -0.01 -0.17 -0.04 1.41 1.04 2wc3A1 TYR 76 H 0.34 0.67 0.03 -0.55 8.29 8.79 2wc3A1 TYR 76 HA 0.21 0.19 0.94 -0.75 4.56 5.15 2wc3A1 TYR 76 HB2 0.11 0.05 -0.20 -0.04 3.06 2.98 2wc3A1 TYR 76 HB3 0.17 0.01 -0.04 -0.04 2.98 3.08 2wc3A1 TYR 76 HD2 0.01 0.09 -0.09 -0.04 7.15 7.12 2wc3A1 TYR 76 HE2 -0.20 -0.08 -0.20 -0.04 6.85 6.33 2wc3A1 ARG 77 H 0.25 0.57 0.24 -0.55 8.46 8.97 2wc3A1 ARG 77 HA -0.13 0.35 1.02 -0.75 4.34 4.82 2wc3A1 ARG 77 HB2 -0.82 0.02 -0.02 -0.04 1.90 1.04 2wc3A1 ARG 77 HB3 -0.19 -0.02 0.10 -0.04 1.80 1.65 2wc3A1 ARG 77 HG2 -0.11 -0.11 -0.23 -0.04 1.67 1.18 2wc3A1 ARG 77 HG3 -0.22 0.09 -0.13 -0.04 1.67 1.37 2wc3A1 ARG 77 HD2 -0.52 0.01 -0.17 -0.04 3.22 2.51 2wc3A1 ARG 77 HD3 -0.32 0.17 -0.08 -0.04 3.22 2.95 2wc3A1 PHE 78 H -0.51 0.80 0.40 -0.55 8.34 8.48 2wc3A1 PHE 78 HA -0.28 0.10 0.72 -0.75 4.62 4.40 2wc3A1 PHE 78 HB2 -0.19 -0.12 -0.01 -0.04 3.15 2.79 2wc3A1 PHE 78 HB3 -1.21 0.04 -0.28 -0.04 3.06 1.57 2wc3A1 PHE 78 HD2 -0.25 0.08 -0.24 -0.04 7.28 6.83 2wc3A1 PHE 78 HE2 -0.11 0.01 -0.14 -0.04 7.38 7.10 2wc3A1 PHE 78 HZ -0.21 0.05 -0.13 -0.04 7.32 6.99 2wc3A1 SER 79 H 0.11 0.01 0.09 -0.55 8.46 8.13 2wc3A1 SER 79 HA -0.17 0.37 1.17 -0.75 4.49 5.10 2wc3A1 SER 79 HB2 0.11 0.11 0.00 -0.04 3.95 4.13 2wc3A1 SER 79 HB3 0.04 0.06 -0.01 -0.04 3.93 3.98 2wc3A1 ILE 80 H 0.01 0.61 0.22 -0.55 8.25 8.53 2wc3A1 ILE 80 HA -0.31 0.12 0.97 -0.75 4.18 4.21 2wc3A1 ILE 80 HB -0.01 0.09 0.09 -0.04 1.89 2.03 2wc3A1 ILE 80 HG12 -0.88 0.03 -0.17 -0.04 1.49 0.42 2wc3A1 ILE 80 HG13 -0.38 -0.01 -0.27 -0.04 1.21 0.52 2wc3A1 ILE 80 HG23 -0.08 -0.01 -0.22 -0.04 0.93 0.58 2wc3A1 ILE 80 HD13 -0.21 0.02 -0.11 -0.04 0.88 0.54 2wc3A1 SER 81 H 0.38 0.21 0.08 -0.55 8.46 8.59 2wc3A1 SER 81 HA 0.34 -0.04 0.63 -0.75 4.49 4.66 2wc3A1 SER 81 HB2 0.39 -0.01 0.09 -0.04 3.95 4.39 2wc3A1 SER 81 HB3 0.46 0.07 0.19 -0.04 3.93 4.61 2wc3A1 TRP 82 H 0.48 0.14 0.23 -0.55 7.97 8.28 2wc3A1 TRP 82 HA -0.17 0.09 0.33 -0.75 4.62 4.11 2wc3A1 TRP 82 HB2 -0.06 0.03 0.19 -0.04 3.23 3.35 2wc3A1 TRP 82 HB3 0.01 0.02 0.22 -0.04 3.23 3.44 2wc3A1 TRP 82 HD1 -0.35 -0.10 -0.04 -0.04 7.22 6.69 2wc3A1 TRP 82 HE1 -0.17 0.51 0.17 -0.04 10.20 10.67 2wc3A1 TRP 82 HE3 0.44 -0.09 0.01 -0.04 7.59 7.90 2wc3A1 TRP 82 HZ2 0.13 0.12 -0.17 -0.04 7.44 7.48 2wc3A1 TRP 82 HZ3 0.09 -0.02 -0.04 -0.04 7.13 7.12 2wc3A1 TRP 82 HH2 0.23 0.00 -0.14 -0.04 7.19 7.23 2wc3A1 PRO 83 HA 0.10 0.24 0.23 -0.51 4.44 4.50 2wc3A1 PRO 83 HB2 0.07 0.33 -0.16 -0.04 2.28 2.48 2wc3A1 PRO 83 HB3 0.01 0.00 -0.01 -0.04 2.02 1.98 2wc3A1 PRO 83 HG2 0.17 0.02 -0.13 -0.04 2.03 2.04 2wc3A1 PRO 83 HG3 0.10 -0.08 -0.21 -0.04 2.03 1.80 2wc3A1 PRO 83 HD2 0.30 -0.10 -0.17 -0.04 3.68 3.66 2wc3A1 PRO 83 HD3 0.21 0.15 0.15 -0.04 3.65 4.12 2wc3A1 ARG 84 H 0.26 0.25 -0.33 -0.55 8.46 8.09 2wc3A1 ARG 84 HA 0.13 0.10 0.67 -0.75 4.34 4.49 2wc3A1 ARG 84 HB2 0.43 0.08 0.05 -0.04 1.90 2.42 2wc3A1 ARG 84 HB3 0.26 -0.02 0.07 -0.04 1.80 2.07 2wc3A1 ARG 84 HG2 0.06 0.12 0.02 -0.04 1.67 1.83 2wc3A1 ARG 84 HG3 0.24 -0.14 0.03 -0.04 1.67 1.76 2wc3A1 ARG 84 HD2 0.39 -0.05 0.02 -0.04 3.22 3.54 2wc3A1 ARG 84 HD3 0.07 0.06 0.01 -0.04 3.22 3.31 2wc3A1 ILE 85 H 0.30 0.37 -0.25 -0.55 8.25 8.12 2wc3A1 ILE 85 HA 0.25 0.06 0.57 -0.75 4.18 4.31 2wc3A1 ILE 85 HB 0.36 0.11 0.10 -0.04 1.89 2.42 2wc3A1 ILE 85 HG12 0.41 0.13 -0.12 -0.04 1.49 1.88 2wc3A1 ILE 85 HG13 0.40 -0.00 -0.13 -0.04 1.21 1.44 2wc3A1 ILE 85 HG23 0.20 -0.01 -0.10 -0.04 0.93 0.98 2wc3A1 ILE 85 HD13 0.53 -0.02 -0.31 -0.04 0.88 1.05 2wc3A1 LEU 86 H 0.27 0.52 0.06 -0.55 8.37 8.67 2wc3A1 LEU 86 HA 0.12 0.39 0.78 -0.75 4.35 4.89 2wc3A1 LEU 86 HB2 0.39 -0.00 0.01 -0.04 1.64 2.00 2wc3A1 LEU 86 HB3 0.17 -0.11 -0.43 -0.04 1.64 1.23 2wc3A1 LEU 86 HG 0.21 -0.06 -0.54 -0.04 1.64 1.21 2wc3A1 LEU 86 HD13 0.26 0.01 -0.09 -0.04 0.93 1.07 2wc3A1 LEU 86 HD23 0.10 0.02 -0.42 -0.04 0.89 0.55 2wc3A1 PRO 87 HA 0.03 0.02 0.55 -0.51 4.44 4.53 2wc3A1 PRO 87 HB2 0.01 -0.04 0.01 -0.04 2.28 2.22 2wc3A1 PRO 87 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 2wc3A1 PRO 87 HG2 0.04 0.02 -0.01 -0.04 2.03 2.04 2wc3A1 PRO 87 HG3 0.06 0.13 0.01 -0.04 2.03 2.19 2wc3A1 PRO 87 HD2 0.06 0.22 0.04 -0.04 3.68 3.96 2wc3A1 PRO 87 HD3 0.10 0.15 -0.41 -0.04 3.65 3.45 2wc3A1 GLU 88 H -0.01 0.21 -0.28 -0.55 8.60 7.97 2wc3A1 GLU 88 HA -0.10 0.12 0.88 -0.75 4.29 4.44 2wc3A1 GLU 88 HB2 -0.06 0.17 0.11 -0.04 2.09 2.26 2wc3A1 GLU 88 HB3 -0.11 -0.02 0.20 -0.04 1.99 2.02 2wc3A1 GLU 88 HG2 -0.05 0.01 -0.01 -0.04 2.34 2.26 2wc3A1 GLU 88 HG3 -0.03 -0.02 -0.05 -0.04 2.34 2.21 2wc3A1 GLY 89 H -0.09 0.68 -0.37 -0.55 8.43 8.10 2wc3A1 GLY 89 HA2 -0.45 -0.03 0.34 -0.51 4.01 3.36 2wc3A1 GLY 89 HA3 -0.42 0.02 0.47 -0.51 4.01 3.57 2wc3A1 THR 90 H -0.12 0.44 -0.40 -0.55 8.28 7.65 2wc3A1 THR 90 HA 0.14 0.22 0.67 -0.75 4.39 4.67 2wc3A1 THR 90 HB 0.06 -0.03 0.10 -0.04 4.32 4.41 2wc3A1 THR 90 HG23 0.05 0.01 -0.13 -0.04 1.22 1.10 2wc3A1 GLY 91 H 0.05 0.18 0.03 -0.55 8.43 8.15 2wc3A1 GLY 91 HA2 0.02 0.05 0.27 -0.51 4.01 3.84 2wc3A1 GLY 91 HA3 0.01 0.07 0.49 -0.51 4.01 4.06 2wc3A1 ARG 92 H 0.01 0.12 0.17 -0.55 8.46 8.20 2wc3A1 ARG 92 HA 0.02 0.00 0.35 -0.75 4.34 3.95 2wc3A1 ARG 92 HB2 0.01 0.00 0.13 -0.04 1.90 2.00 2wc3A1 ARG 92 HB3 0.02 0.00 0.09 -0.04 1.80 1.86 2wc3A1 ARG 92 HG2 0.03 0.12 -0.24 -0.04 1.67 1.54 2wc3A1 ARG 92 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 2wc3A1 ARG 92 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2wc3A1 ARG 92 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2wc3A1 VAL 93 H 0.03 0.12 0.23 -0.55 8.24 8.07 2wc3A1 VAL 93 HA 0.08 0.38 0.81 -0.75 4.13 4.65 2wc3A1 VAL 93 HB 0.03 -0.06 0.15 -0.04 2.12 2.20 2wc3A1 VAL 93 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 2wc3A1 VAL 93 HG23 0.03 0.04 -0.02 -0.04 0.95 0.96 2wc3A1 ASN 94 H 0.11 0.72 0.26 -0.55 8.53 9.08 2wc3A1 ASN 94 HA 0.07 0.09 0.87 -0.75 4.76 5.03 2wc3A1 ASN 94 HB2 0.08 0.03 -0.01 -0.04 2.88 2.94 2wc3A1 ASN 94 HB3 0.12 0.27 0.21 -0.04 2.79 3.35 2wc3A1 ASN 94 HD21 0.09 0.02 0.02 -0.04 7.03 7.13 2wc3A1 ASN 94 HD22 0.11 0.33 0.15 -0.04 7.74 8.29 2wc3A1 GLN 95 H 0.06 0.29 0.14 -0.55 8.47 8.41 2wc3A1 GLN 95 HA 0.08 0.06 0.33 -0.75 4.36 4.08 2wc3A1 GLN 95 HB2 0.04 0.07 0.13 -0.04 2.15 2.35 2wc3A1 GLN 95 HB3 0.05 -0.01 0.11 -0.04 2.02 2.12 2wc3A1 GLN 95 HG2 0.04 0.04 0.01 -0.04 2.40 2.44 2wc3A1 GLN 95 HG3 0.05 -0.01 -0.11 -0.04 2.39 2.28 2wc3A1 GLN 95 HE21 0.06 0.06 -0.02 -0.04 6.97 7.02 2wc3A1 GLN 95 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.68 2wc3A1 LYS 96 H 0.07 0.13 -0.11 -0.55 8.42 7.96 2wc3A1 LYS 96 HA 0.08 0.08 0.54 -0.75 4.32 4.26 2wc3A1 LYS 96 HB2 0.08 0.09 0.09 -0.04 1.87 2.09 2wc3A1 LYS 96 HB3 0.09 0.03 -0.00 -0.04 1.79 1.87 2wc3A1 LYS 96 HG2 0.05 0.02 0.05 -0.04 1.46 1.54 2wc3A1 LYS 96 HG3 0.05 -0.04 0.03 -0.04 1.46 1.46 2wc3A1 LYS 96 HD2 0.05 0.00 0.02 -0.04 1.69 1.72 2wc3A1 LYS 96 HD3 0.06 -0.01 0.02 -0.04 1.68 1.71 2wc3A1 LYS 96 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 2wc3A1 LYS 96 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 2wc3A1 GLY 97 H 0.14 0.28 -0.24 -0.55 8.43 8.07 2wc3A1 GLY 97 HA2 0.23 0.00 0.53 -0.51 4.01 4.27 2wc3A1 GLY 97 HA3 0.25 0.31 0.27 -0.51 4.01 4.33 2wc3A1 LEU 98 H 0.22 0.47 0.03 -0.55 8.37 8.55 2wc3A1 LEU 98 HA 0.56 -0.00 0.42 -0.75 4.35 4.57 2wc3A1 LEU 98 HB2 0.14 0.14 0.14 -0.04 1.64 2.02 2wc3A1 LEU 98 HB3 0.17 0.01 -0.04 -0.04 1.64 1.73 2wc3A1 LEU 98 HG 0.12 0.04 -0.03 -0.04 1.64 1.73 2wc3A1 LEU 98 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2wc3A1 LEU 98 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2wc3A1 ASP 99 H 0.14 0.54 -0.30 -0.55 8.40 8.24 2wc3A1 ASP 99 HA 0.08 0.03 0.41 -0.75 4.63 4.39 2wc3A1 ASP 99 HB2 0.06 0.10 0.18 -0.04 2.71 3.01 2wc3A1 ASP 99 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.61 2wc3A1 PHE 100 H 0.13 0.44 -0.25 -0.55 8.34 8.09 2wc3A1 PHE 100 HA -0.50 0.03 0.43 -0.75 4.62 3.82 2wc3A1 PHE 100 HB2 -0.35 0.04 0.16 -0.04 3.15 2.95 2wc3A1 PHE 100 HB3 -0.33 0.14 0.21 -0.04 3.06 3.04 2wc3A1 PHE 100 HD2 -1.14 0.02 0.02 -0.04 7.28 6.14 2wc3A1 PHE 100 HE2 -0.27 0.01 -0.01 -0.04 7.38 7.08 2wc3A1 PHE 100 HZ 0.13 -0.08 -0.21 -0.04 7.32 7.12 2wc3A1 TYR 101 H -0.02 0.40 -0.13 -0.55 8.29 8.00 2wc3A1 TYR 101 HA -0.55 0.03 0.57 -0.75 4.56 3.86 2wc3A1 TYR 101 HB2 -0.20 0.12 0.04 -0.04 3.06 2.98 2wc3A1 TYR 101 HB3 -0.42 -0.01 -0.01 -0.04 2.98 2.50 2wc3A1 TYR 101 HD2 0.15 0.08 -0.06 -0.04 7.15 7.28 2wc3A1 TYR 101 HE2 0.38 0.01 -0.00 -0.04 6.85 7.19 2wc3A1 ASN 102 H 0.05 0.49 -0.18 -0.55 8.53 8.34 2wc3A1 ASN 102 HA 0.02 0.06 0.49 -0.75 4.76 4.58 2wc3A1 ASN 102 HB2 0.09 0.08 0.18 -0.04 2.88 3.19 2wc3A1 ASN 102 HB3 0.05 -0.03 -0.03 -0.04 2.79 2.75 2wc3A1 ASN 102 HD21 0.21 0.02 -0.04 -0.04 7.03 7.18 2wc3A1 ASN 102 HD22 0.18 -0.05 -0.12 -0.04 7.74 7.71 2wc3A1 ARG 103 H -0.29 0.51 -0.17 -0.55 8.46 7.95 2wc3A1 ARG 103 HA -0.17 0.03 0.42 -0.75 4.34 3.86 2wc3A1 ARG 103 HB2 -1.03 0.15 0.12 -0.04 1.90 1.10 2wc3A1 ARG 103 HB3 -0.84 -0.06 0.00 -0.04 1.80 0.86 2wc3A1 ARG 103 HG2 -0.12 -0.04 0.04 -0.04 1.67 1.50 2wc3A1 ARG 103 HG3 -0.22 0.24 0.12 -0.04 1.67 1.76 2wc3A1 ARG 103 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 2wc3A1 ARG 103 HD3 -0.06 -0.03 -0.00 -0.04 3.22 3.09 2wc3A1 ILE 104 H -0.61 0.29 -0.32 -0.55 8.25 7.07 2wc3A1 ILE 104 HA -0.19 0.01 0.34 -0.75 4.18 3.59 2wc3A1 ILE 104 HB -0.51 0.07 0.15 -0.04 1.89 1.56 2wc3A1 ILE 104 HG12 -0.29 -0.06 -0.05 -0.04 1.49 1.06 2wc3A1 ILE 104 HG13 -1.17 0.14 0.05 -0.04 1.21 0.18 2wc3A1 ILE 104 HG23 -0.53 -0.01 -0.20 -0.04 0.93 0.14 2wc3A1 ILE 104 HD13 -0.86 -0.03 -0.08 -0.04 0.88 -0.14 2wc3A1 ILE 105 H -0.20 0.66 -0.12 -0.55 8.25 8.04 2wc3A1 ILE 105 HA -0.00 0.01 0.40 -0.75 4.18 3.83 2wc3A1 ILE 105 HB -0.05 0.07 0.21 -0.04 1.89 2.08 2wc3A1 ILE 105 HG12 0.04 -0.03 -0.01 -0.04 1.49 1.45 2wc3A1 ILE 105 HG13 -0.04 -0.00 0.05 -0.04 1.21 1.18 2wc3A1 ILE 105 HG23 0.05 0.00 -0.17 -0.04 0.93 0.77 2wc3A1 ILE 105 HD13 -0.39 -0.03 -0.10 -0.04 0.88 0.32 2wc3A1 ASP 106 H -0.04 0.79 -0.04 -0.55 8.40 8.56 2wc3A1 ASP 106 HA 0.03 0.05 0.41 -0.75 4.63 4.36 2wc3A1 ASP 106 HB2 -0.00 0.02 0.13 -0.04 2.71 2.82 2wc3A1 ASP 106 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 2wc3A1 THR 107 H 0.02 0.61 -0.21 -0.55 8.28 8.15 2wc3A1 THR 107 HA 0.06 0.00 0.46 -0.75 4.39 4.16 2wc3A1 THR 107 HB 0.17 0.05 0.11 -0.04 4.32 4.61 2wc3A1 THR 107 HG23 0.07 -0.03 -0.09 -0.04 1.22 1.14 2wc3A1 LEU 108 H 0.02 0.62 -0.08 -0.55 8.37 8.38 2wc3A1 LEU 108 HA 0.04 -0.05 0.43 -0.75 4.35 4.02 2wc3A1 LEU 108 HB2 0.05 0.15 0.20 -0.04 1.64 2.01 2wc3A1 LEU 108 HB3 0.10 0.17 -0.03 -0.04 1.64 1.84 2wc3A1 LEU 108 HG 0.00 0.11 0.03 -0.04 1.64 1.73 2wc3A1 LEU 108 HD13 0.16 -0.04 -0.14 -0.04 0.93 0.87 2wc3A1 LEU 108 HD23 0.05 -0.04 -0.10 -0.04 0.89 0.76 2wc3A1 LEU 109 H 0.04 0.43 -0.18 -0.55 8.37 8.12 2wc3A1 LEU 109 HA 0.05 0.12 0.33 -0.75 4.35 4.09 2wc3A1 LEU 109 HB2 0.04 0.04 0.14 -0.04 1.64 1.82 2wc3A1 LEU 109 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.60 2wc3A1 LEU 109 HG 0.05 0.03 0.06 -0.04 1.64 1.75 2wc3A1 LEU 109 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.90 2wc3A1 LEU 109 HD23 0.05 0.01 0.02 -0.04 0.89 0.94 2wc3A1 GLU 110 H 0.04 0.52 -0.04 -0.55 8.60 8.56 2wc3A1 GLU 110 HA 0.03 -0.01 0.52 -0.75 4.29 4.07 2wc3A1 GLU 110 HB2 0.03 0.09 0.20 -0.04 2.09 2.37 2wc3A1 GLU 110 HB3 0.02 -0.05 -0.03 -0.04 1.99 1.89 2wc3A1 GLU 110 HG2 0.02 -0.05 0.07 -0.04 2.34 2.34 2wc3A1 GLU 110 HG3 0.03 0.04 0.09 -0.04 2.34 2.46 2wc3A1 LYS 111 H 0.03 0.39 -0.43 -0.55 8.42 7.86 2wc3A1 LYS 111 HA 0.01 0.07 0.54 -0.75 4.32 4.19 2wc3A1 LYS 111 HB2 0.01 0.08 0.09 -0.04 1.87 2.01 2wc3A1 LYS 111 HB3 0.00 -0.06 0.12 -0.04 1.79 1.82 2wc3A1 LYS 111 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.33 2wc3A1 LYS 111 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 2wc3A1 LYS 111 HD2 -0.01 0.03 -0.11 -0.04 1.69 1.56 2wc3A1 LYS 111 HD3 -0.02 -0.08 -0.07 -0.04 1.68 1.47 2wc3A1 LYS 111 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.95 2wc3A1 LYS 111 HE3 -0.03 -0.09 -0.09 -0.04 2.99 2.73 2wc3A1 GLY 112 H 0.03 0.44 -0.42 -0.55 8.43 7.94 2wc3A1 GLY 112 HA2 0.04 0.01 0.28 -0.51 4.01 3.82 2wc3A1 GLY 112 HA3 0.03 0.00 0.46 -0.51 4.01 3.99 2wc3A1 ILE 113 H 0.05 0.53 -0.13 -0.55 8.25 8.15 2wc3A1 ILE 113 HA 0.07 0.31 0.81 -0.75 4.18 4.62 2wc3A1 ILE 113 HB 0.08 -0.11 0.01 -0.04 1.89 1.83 2wc3A1 ILE 113 HG12 0.04 0.27 -0.19 -0.04 1.49 1.57 2wc3A1 ILE 113 HG13 0.03 0.08 -0.39 -0.04 1.21 0.89 2wc3A1 ILE 113 HG23 0.13 -0.05 -0.46 -0.04 0.93 0.52 2wc3A1 ILE 113 HD13 -0.00 -0.08 -0.11 -0.04 0.88 0.65 2wc3A1 THR 114 H 0.11 0.76 0.28 -0.55 8.28 8.88 2wc3A1 THR 114 HA 0.12 0.18 0.69 -0.75 4.39 4.62 2wc3A1 THR 114 HB 0.22 -0.12 0.14 -0.04 4.32 4.52 2wc3A1 THR 114 HG23 0.16 0.01 -0.15 -0.04 1.22 1.20 2wc3A1 PRO 115 HA 0.29 0.18 0.62 -0.51 4.44 5.03 2wc3A1 PRO 115 HB2 -0.01 -0.06 -0.06 -0.04 2.28 2.11 2wc3A1 PRO 115 HB3 0.28 -0.01 0.05 -0.04 2.02 2.30 2wc3A1 PRO 115 HG2 -0.02 -0.04 0.17 -0.04 2.03 2.10 2wc3A1 PRO 115 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 2wc3A1 PRO 115 HD2 0.07 0.09 0.29 -0.04 3.68 4.09 2wc3A1 PRO 115 HD3 0.11 0.47 0.29 -0.04 3.65 4.47 2wc3A1 PHE 116 H 0.23 0.67 0.30 -0.55 8.34 8.98 2wc3A1 PHE 116 HA -0.29 0.35 0.74 -0.75 4.62 4.66 2wc3A1 PHE 116 HB2 -0.20 -0.05 -0.02 -0.04 3.15 2.83 2wc3A1 PHE 116 HB3 -0.37 -0.10 -0.18 -0.04 3.06 2.37 2wc3A1 PHE 116 HD2 -0.23 -0.03 -0.45 -0.04 7.28 6.53 2wc3A1 PHE 116 HE2 -0.79 0.01 -0.23 -0.04 7.38 6.34 2wc3A1 PHE 116 HZ -0.54 0.06 -0.18 -0.04 7.32 6.61 2wc3A1 VAL 117 H -0.60 0.56 0.20 -0.55 8.24 7.85 2wc3A1 VAL 117 HA -0.88 0.31 0.92 -0.75 4.13 3.73 2wc3A1 VAL 117 HB -1.29 0.03 0.04 -0.04 2.12 0.85 2wc3A1 VAL 117 HG13 -0.46 -0.03 -0.30 -0.04 0.97 0.13 2wc3A1 VAL 117 HG23 -0.99 0.02 -0.20 -0.04 0.95 -0.27 2wc3A1 THR 118 H -0.33 0.68 0.35 -0.55 8.28 8.43 2wc3A1 THR 118 HA 0.01 0.17 0.68 -0.75 4.39 4.49 2wc3A1 THR 118 HB 0.00 -0.15 -0.00 -0.04 4.32 4.13 2wc3A1 THR 118 HG23 0.11 -0.06 -0.39 -0.04 1.22 0.84 2wc3A1 ILE 119 H 0.17 0.91 0.32 -0.55 8.25 9.10 2wc3A1 ILE 119 HA 0.10 0.02 0.39 -0.75 4.18 3.93 2wc3A1 ILE 119 HB 0.23 0.20 0.34 -0.04 1.89 2.62 2wc3A1 ILE 119 HG12 0.05 -0.03 -0.02 -0.04 1.49 1.45 2wc3A1 ILE 119 HG13 0.38 0.05 -0.03 -0.04 1.21 1.57 2wc3A1 ILE 119 HG23 -0.39 -0.03 -0.09 -0.04 0.93 0.37 2wc3A1 ILE 119 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.80 2wc3A1 TYR 120 H 0.36 0.34 0.01 -0.55 8.29 8.45 2wc3A1 TYR 120 HA 0.48 0.14 0.95 -0.75 4.56 5.37 2wc3A1 TYR 120 HB2 0.82 0.11 -0.05 -0.04 3.06 3.90 2wc3A1 TYR 120 HB3 0.41 0.08 0.23 -0.04 2.98 3.67 2wc3A1 TYR 120 HD2 0.61 0.10 -0.04 -0.04 7.15 7.78 2wc3A1 TYR 120 HE2 0.44 0.00 -0.12 -0.04 6.85 7.13 2wc3A1 HIS 121 H 0.09 0.18 -0.03 -0.55 8.41 8.11 2wc3A1 HIS 121 HA -0.22 0.26 0.84 -0.75 4.63 4.76 2wc3A1 HIS 121 HB2 -0.07 0.09 -0.13 -0.04 3.26 3.12 2wc3A1 HIS 121 HB3 -0.05 -0.17 0.14 -0.04 3.20 3.08 2wc3A1 HIS 121 HD2 -0.11 0.08 -0.09 -0.04 6.97 6.80 2wc3A1 HIS 121 HE1 -0.84 0.02 -0.11 -0.04 7.75 6.77 2wc3A1 TRP 122 H -1.07 0.17 -0.20 -0.55 7.97 6.33 2wc3A1 TRP 122 HA -0.32 0.10 0.26 -0.75 4.62 3.91 2wc3A1 TRP 122 HB2 -0.31 0.10 0.05 -0.04 3.23 3.03 2wc3A1 TRP 122 HB3 0.05 0.03 0.06 -0.04 3.23 3.32 2wc3A1 TRP 122 HD1 -0.18 -0.04 -0.13 -0.04 7.22 6.82 2wc3A1 TRP 122 HE1 -0.29 0.49 -0.02 -0.04 10.20 10.35 2wc3A1 TRP 122 HE3 -2.59 -0.05 -0.08 -0.04 7.59 4.83 2wc3A1 TRP 122 HZ2 -0.23 -0.00 -0.11 -0.04 7.44 7.05 2wc3A1 TRP 122 HZ3 -2.09 -0.02 -0.09 -0.04 7.13 4.89 2wc3A1 TRP 122 HH2 -0.21 0.01 -0.10 -0.04 7.19 6.84 2wc3A1 ASP 123 H 0.15 0.11 -0.28 -0.55 8.40 7.83 2wc3A1 ASP 123 HA 0.42 0.12 0.91 -0.75 4.63 5.32 2wc3A1 ASP 123 HB2 0.30 0.04 0.17 -0.04 2.71 3.18 2wc3A1 ASP 123 HB3 0.34 -0.00 0.08 -0.04 2.70 3.08 2wc3A1 LEU 124 H 0.48 0.36 -0.28 -0.55 8.37 8.38 2wc3A1 LEU 124 HA 0.32 0.00 0.45 -0.75 4.35 4.37 2wc3A1 LEU 124 HB2 0.58 0.00 0.02 -0.04 1.64 2.20 2wc3A1 LEU 124 HB3 0.18 0.00 0.01 -0.04 1.64 1.79 2wc3A1 LEU 124 HG -0.38 0.00 -0.09 -0.04 1.64 1.13 2wc3A1 LEU 124 HD13 -0.60 0.01 -0.03 -0.04 0.93 0.27 2wc3A1 LEU 124 HD23 -0.18 -0.01 -0.13 -0.04 0.89 0.53 2wc3A1 PRO 125 HA -0.07 0.25 0.65 -0.51 4.44 4.76 2wc3A1 PRO 125 HB2 -0.52 -0.18 0.05 -0.04 2.28 1.59 2wc3A1 PRO 125 HB3 -0.27 0.23 0.08 -0.04 2.02 2.01 2wc3A1 PRO 125 HG2 -1.53 0.13 0.08 -0.04 2.03 0.66 2wc3A1 PRO 125 HG3 -0.46 0.08 -0.02 -0.04 2.03 1.59 2wc3A1 PRO 125 HD2 -1.42 0.11 0.20 -0.04 3.68 2.52 2wc3A1 PRO 125 HD3 -0.56 0.13 0.26 -0.04 3.65 3.43 2wc3A1 PHE 126 H 0.13 0.73 0.21 -0.55 8.34 8.86 2wc3A1 PHE 126 HA -0.07 0.00 0.34 -0.75 4.62 4.14 2wc3A1 PHE 126 HB2 -0.01 0.00 -0.24 -0.04 3.15 2.86 2wc3A1 PHE 126 HB3 -0.06 0.04 -0.03 -0.04 3.06 2.97 2wc3A1 PHE 126 HD2 -0.03 -0.03 -0.11 -0.04 7.28 7.08 2wc3A1 PHE 126 HE2 -0.01 0.05 -0.05 -0.04 7.38 7.33 2wc3A1 PHE 126 HZ -0.01 0.07 -0.04 -0.04 7.32 7.30 2wc3A1 ALA 127 H -0.08 0.20 -0.23 -0.55 8.40 7.75 2wc3A1 ALA 127 HA -0.23 0.09 0.33 -0.75 4.34 3.78 2wc3A1 ALA 127 HB3 -0.17 0.04 0.04 -0.04 1.41 1.27 2wc3A1 LEU 128 H -0.39 0.18 -0.39 -0.55 8.37 7.22 2wc3A1 LEU 128 HA -0.65 0.13 0.49 -0.75 4.35 3.56 2wc3A1 LEU 128 HB2 -0.55 0.10 0.03 -0.04 1.64 1.18 2wc3A1 LEU 128 HB3 -0.48 -0.03 -0.02 -0.04 1.64 1.07 2wc3A1 LEU 128 HG -0.65 -0.04 -0.08 -0.04 1.64 0.83 2wc3A1 LEU 128 HD13 -0.83 0.01 -0.02 -0.04 0.93 0.05 2wc3A1 LEU 128 HD23 -1.25 0.02 -0.08 -0.04 0.89 -0.47 2wc3A1 GLN 129 H -0.29 0.35 -0.21 -0.55 8.47 7.78 2wc3A1 GLN 129 HA -0.13 -0.05 0.41 -0.75 4.36 3.84 2wc3A1 GLN 129 HB2 -0.11 -0.08 0.03 -0.04 2.15 1.95 2wc3A1 GLN 129 HB3 -0.38 0.14 0.12 -0.04 2.02 1.86 2wc3A1 GLN 129 HG2 -0.04 -0.00 -0.02 -0.04 2.40 2.30 2wc3A1 GLN 129 HG3 -0.14 0.08 -0.17 -0.04 2.39 2.11 2wc3A1 GLN 129 HE21 0.06 0.00 -0.09 -0.04 6.97 6.90 2wc3A1 GLN 129 HE22 -0.03 0.08 -0.06 -0.04 7.69 7.63 2wc3A1 LEU 130 H -0.45 0.46 -0.21 -0.55 8.37 7.62 2wc3A1 LEU 130 HA -0.25 0.05 0.34 -0.75 4.35 3.74 2wc3A1 LEU 130 HB2 -0.30 0.21 0.07 -0.04 1.64 1.59 2wc3A1 LEU 130 HB3 -0.21 -0.00 0.02 -0.04 1.64 1.41 2wc3A1 LEU 130 HG -0.92 0.12 0.00 -0.04 1.64 0.81 2wc3A1 LEU 130 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.70 2wc3A1 LEU 130 HD23 -0.41 -0.01 -0.02 -0.04 0.89 0.41 2wc3A1 LYS 131 H -0.20 0.19 -0.52 -0.55 8.42 7.34 2wc3A1 LYS 131 HA -0.02 0.16 0.74 -0.75 4.32 4.45 2wc3A1 LYS 131 HB2 -0.20 0.01 0.13 -0.04 1.87 1.76 2wc3A1 LYS 131 HB3 0.12 -0.07 0.18 -0.04 1.79 1.98 2wc3A1 LYS 131 HG2 -0.08 0.02 -0.00 -0.04 1.46 1.35 2wc3A1 LYS 131 HG3 -0.19 0.05 -0.08 -0.04 1.46 1.20 2wc3A1 GLY 132 H -0.05 0.61 -0.39 -0.55 8.43 8.06 2wc3A1 GLY 132 HA2 0.01 0.03 0.26 -0.51 4.01 3.81 2wc3A1 GLY 132 HA3 0.05 0.12 0.60 -0.51 4.01 4.27 2wc3A1 GLY 133 H 0.08 0.57 -0.10 -0.55 8.43 8.43 2wc3A1 GLY 133 HA2 -0.09 -0.01 0.09 -0.51 4.01 3.48 2wc3A1 GLY 133 HA3 -0.03 -0.04 0.26 -0.51 4.01 3.69 2wc3A1 TRP 134 H 0.17 0.14 0.17 -0.55 7.97 7.90 2wc3A1 TRP 134 HA -0.07 0.09 0.26 -0.75 4.62 4.14 2wc3A1 TRP 134 HB2 -0.24 0.04 0.05 -0.04 3.23 3.04 2wc3A1 TRP 134 HB3 -0.20 0.04 0.07 -0.04 3.23 3.10 2wc3A1 TRP 134 HD1 0.12 0.05 -0.01 -0.04 7.22 7.34 2wc3A1 TRP 134 HE1 0.01 -0.11 -0.05 -0.04 10.20 10.01 2wc3A1 TRP 134 HE3 -0.14 0.04 -0.17 -0.04 7.59 7.28 2wc3A1 TRP 134 HZ2 -1.20 -0.08 -0.06 -0.04 7.44 6.06 2wc3A1 TRP 134 HZ3 -0.29 0.10 -0.15 -0.04 7.13 6.74 2wc3A1 TRP 134 HH2 -0.92 0.04 -0.06 -0.04 7.19 6.20 2wc3A1 ALA 135 H 0.07 0.37 -0.24 -0.55 8.40 8.06 2wc3A1 ALA 135 HA 0.01 0.06 0.45 -0.75 4.34 4.10 2wc3A1 ALA 135 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2wc3A1 ASN 136 H -0.04 0.41 -0.51 -0.55 8.53 7.85 2wc3A1 ASN 136 HA -0.05 0.08 0.60 -0.75 4.76 4.64 2wc3A1 ASN 136 HB2 0.04 0.15 0.05 -0.04 2.88 3.07 2wc3A1 ASN 136 HB3 -0.26 -0.01 0.05 -0.04 2.79 2.53 2wc3A1 ASN 136 HD21 0.17 -0.09 0.05 -0.04 7.03 7.12 2wc3A1 ASN 136 HD22 0.27 0.78 0.20 -0.04 7.74 8.95 2wc3A1 ARG 137 H -0.07 0.25 0.19 -0.55 8.46 8.28 2wc3A1 ARG 137 HA -0.08 0.13 0.40 -0.75 4.34 4.04 2wc3A1 ARG 137 HB2 -0.00 0.09 0.15 -0.04 1.90 2.09 2wc3A1 ARG 137 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.81 2wc3A1 ARG 137 HG2 -0.05 -0.04 -0.14 -0.04 1.67 1.40 2wc3A1 ARG 137 HG3 -0.01 0.01 0.08 -0.04 1.67 1.71 2wc3A1 ARG 137 HD2 0.04 0.02 0.02 -0.04 3.22 3.26 2wc3A1 ARG 137 HD3 0.00 0.00 -0.00 -0.04 3.22 3.19 2wc3A1 GLU 138 H -0.34 0.10 -0.41 -0.55 8.60 7.41 2wc3A1 GLU 138 HA -0.32 0.00 0.39 -0.75 4.29 3.60 2wc3A1 GLU 138 HB2 -0.66 0.00 -0.03 -0.04 2.09 1.36 2wc3A1 GLU 138 HB3 -0.25 -0.01 0.09 -0.04 1.99 1.79 2wc3A1 GLU 138 HG2 -0.07 0.00 0.00 -0.04 2.34 2.23 2wc3A1 GLU 138 HG3 -0.13 -0.08 0.03 -0.04 2.34 2.11 2wc3A1 ILE 139 H -0.80 0.74 -0.38 -0.55 8.25 7.25 2wc3A1 ILE 139 HA -1.35 -0.04 0.31 -0.75 4.18 2.35 2wc3A1 ILE 139 HB -0.70 0.18 0.02 -0.04 1.89 1.35 2wc3A1 ILE 139 HG12 -0.42 -0.01 -0.08 -0.04 1.49 0.93 2wc3A1 ILE 139 HG13 0.20 -0.08 0.01 -0.04 1.21 1.30 2wc3A1 ILE 139 HG23 -0.12 0.06 -0.15 -0.04 0.93 0.68 2wc3A1 ILE 139 HD13 -1.33 -0.01 -0.23 -0.04 0.88 -0.73 2wc3A1 ALA 140 H -0.23 0.38 -0.34 -0.55 8.40 7.66 2wc3A1 ALA 140 HA 0.09 0.05 0.42 -0.75 4.34 4.14 2wc3A1 ALA 140 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 2wc3A1 ASP 141 H -0.14 0.20 -0.12 -0.55 8.40 7.80 2wc3A1 ASP 141 HA 0.07 0.12 0.81 -0.75 4.63 4.88 2wc3A1 ASP 141 HB2 -0.05 0.07 0.15 -0.04 2.71 2.84 2wc3A1 ASP 141 HB3 0.08 0.00 0.02 -0.04 2.70 2.76 2wc3A1 TRP 142 H -0.18 0.40 -0.00 -0.55 7.97 7.64 2wc3A1 TRP 142 HA 0.15 0.03 0.45 -0.75 4.62 4.50 2wc3A1 TRP 142 HB2 0.23 0.06 0.04 -0.04 3.23 3.52 2wc3A1 TRP 142 HB3 0.28 0.01 -0.04 -0.04 3.23 3.44 2wc3A1 TRP 142 HD1 0.05 -0.02 -0.07 -0.04 7.22 7.14 2wc3A1 TRP 142 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.10 2wc3A1 TRP 142 HE3 -0.25 -0.02 -0.06 -0.04 7.59 7.22 2wc3A1 TRP 142 HZ2 -0.06 0.03 -0.04 -0.04 7.44 7.33 2wc3A1 TRP 142 HZ3 -0.28 -0.01 -0.06 -0.04 7.13 6.74 2wc3A1 TRP 142 HH2 -0.12 0.19 -0.07 -0.04 7.19 7.15 2wc3A1 PHE 143 H 0.42 0.62 -0.34 -0.55 8.34 8.49 2wc3A1 PHE 143 HA -0.08 -0.02 0.42 -0.75 4.62 4.19 2wc3A1 PHE 143 HB2 0.22 0.05 0.10 -0.04 3.15 3.48 2wc3A1 PHE 143 HB3 0.11 0.15 0.11 -0.04 3.06 3.38 2wc3A1 PHE 143 HD2 -0.05 0.09 -0.09 -0.04 7.28 7.19 2wc3A1 PHE 143 HE2 0.18 -0.02 -0.09 -0.04 7.38 7.41 2wc3A1 PHE 143 HZ 0.16 0.12 -0.03 -0.04 7.32 7.52 2wc3A1 ALA 144 H 0.18 0.40 -0.17 -0.55 8.40 8.26 2wc3A1 ALA 144 HA -0.08 0.03 0.49 -0.75 4.34 4.02 2wc3A1 ALA 144 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 2wc3A1 GLU 145 H 0.09 0.50 -0.25 -0.55 8.60 8.39 2wc3A1 GLU 145 HA -0.03 0.04 0.36 -0.75 4.29 3.90 2wc3A1 GLU 145 HB2 0.08 -0.01 0.08 -0.04 2.09 2.20 2wc3A1 GLU 145 HB3 0.16 0.12 0.19 -0.04 1.99 2.42 2wc3A1 GLU 145 HG2 0.09 0.04 -0.23 -0.04 2.34 2.19 2wc3A1 GLU 145 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 2wc3A1 TYR 146 H 0.02 0.51 -0.05 -0.55 8.29 8.23 2wc3A1 TYR 146 HA -0.26 0.00 0.51 -0.75 4.56 4.06 2wc3A1 TYR 146 HB2 -0.56 0.09 0.18 -0.04 3.06 2.73 2wc3A1 TYR 146 HB3 -0.98 0.08 0.24 -0.04 2.98 2.28 2wc3A1 TYR 146 HD2 -1.07 0.00 0.03 -0.04 7.15 6.07 2wc3A1 TYR 146 HE2 -0.11 0.01 -0.05 -0.04 6.85 6.65 2wc3A1 SER 147 H -0.71 0.74 -0.08 -0.55 8.46 7.86 2wc3A1 SER 147 HA -1.22 -0.04 0.42 -0.75 4.49 2.90 2wc3A1 SER 147 HB2 -0.56 0.12 0.17 -0.04 3.95 3.64 2wc3A1 SER 147 HB3 -1.08 -0.01 0.01 -0.04 3.93 2.81 2wc3A1 ARG 148 H -0.39 0.65 -0.12 -0.55 8.46 8.05 2wc3A1 ARG 148 HA -0.23 0.03 0.37 -0.75 4.34 3.75 2wc3A1 ARG 148 HB2 -0.11 0.06 0.12 -0.04 1.90 1.93 2wc3A1 ARG 148 HB3 -0.14 0.09 0.14 -0.04 1.80 1.85 2wc3A1 ARG 148 HG2 -0.09 -0.04 -0.21 -0.04 1.67 1.29 2wc3A1 ARG 148 HG3 -0.06 0.01 0.03 -0.04 1.67 1.60 2wc3A1 ARG 148 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.08 2wc3A1 ARG 148 HD3 -0.04 -0.00 -0.03 -0.04 3.22 3.11 2wc3A1 VAL 149 H -0.27 0.49 -0.28 -0.55 8.24 7.63 2wc3A1 VAL 149 HA -0.15 -0.01 0.34 -0.75 4.13 3.57 2wc3A1 VAL 149 HB -0.12 0.16 0.17 -0.04 2.12 2.29 2wc3A1 VAL 149 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.69 2wc3A1 VAL 149 HG23 -0.03 0.03 0.02 -0.04 0.95 0.93 2wc3A1 LEU 150 H -0.50 0.53 -0.10 -0.55 8.37 7.76 2wc3A1 LEU 150 HA -0.24 -0.03 0.47 -0.75 4.35 3.80 2wc3A1 LEU 150 HB2 -0.71 0.16 0.14 -0.04 1.64 1.19 2wc3A1 LEU 150 HB3 0.25 -0.05 -0.04 -0.04 1.64 1.75 2wc3A1 LEU 150 HG -0.83 0.19 0.00 -0.04 1.64 0.96 2wc3A1 LEU 150 HD13 -0.24 -0.02 -0.04 -0.04 0.93 0.59 2wc3A1 LEU 150 HD23 0.17 -0.04 -0.08 -0.04 0.89 0.90 2wc3A1 PHE 151 H -0.70 0.72 -0.08 -0.55 8.34 7.73 2wc3A1 PHE 151 HA -0.41 0.01 0.31 -0.75 4.62 3.78 2wc3A1 PHE 151 HB2 -0.29 0.03 0.04 -0.04 3.15 2.89 2wc3A1 PHE 151 HB3 -0.37 0.05 -0.11 -0.04 3.06 2.59 2wc3A1 PHE 151 HD2 -1.02 -0.02 -0.23 -0.04 7.28 5.97 2wc3A1 PHE 151 HE2 -0.67 0.02 -0.12 -0.04 7.38 6.57 2wc3A1 PHE 151 HZ -0.33 -0.06 -0.13 -0.04 7.32 6.75 2wc3A1 GLU 152 H -0.11 0.69 -0.09 -0.55 8.60 8.55 2wc3A1 GLU 152 HA -0.04 0.00 0.41 -0.75 4.29 3.91 2wc3A1 GLU 152 HB2 -0.11 0.07 0.16 -0.04 2.09 2.18 2wc3A1 GLU 152 HB3 -0.07 -0.07 -0.01 -0.04 1.99 1.80 2wc3A1 GLU 152 HG2 -0.07 0.00 0.04 -0.04 2.34 2.26 2wc3A1 GLU 152 HG3 -0.05 -0.10 -0.00 -0.04 2.34 2.14 2wc3A1 ASN 153 H -0.22 0.49 -0.16 -0.55 8.53 8.09 2wc3A1 ASN 153 HA -0.12 0.09 0.59 -0.75 4.76 4.56 2wc3A1 ASN 153 HB2 -0.81 0.10 0.17 -0.04 2.88 2.31 2wc3A1 ASN 153 HB3 -0.73 -0.06 -0.00 -0.04 2.79 1.96 2wc3A1 ASN 153 HD21 -0.11 -0.11 0.01 -0.04 7.03 6.78 2wc3A1 ASN 153 HD22 -0.23 0.53 0.13 -0.04 7.74 8.14 2wc3A1 PHE 154 H 0.03 0.71 0.06 -0.55 8.34 8.59 2wc3A1 PHE 154 HA 0.16 0.17 0.83 -0.75 4.62 5.02 2wc3A1 PHE 154 HB2 0.56 0.10 -0.03 -0.04 3.15 3.74 2wc3A1 PHE 154 HB3 0.20 -0.07 0.05 -0.04 3.06 3.20 2wc3A1 PHE 154 HD2 0.21 0.06 -0.12 -0.04 7.28 7.39 2wc3A1 PHE 154 HE2 0.11 0.01 -0.05 -0.04 7.38 7.41 2wc3A1 PHE 154 HZ 0.24 -0.06 0.02 -0.04 7.32 7.47 2wc3A1 GLY 155 H 0.25 0.46 0.00 -0.55 8.43 8.59 2wc3A1 GLY 155 HA2 0.61 0.10 0.35 -0.51 4.01 4.56 2wc3A1 GLY 155 HA3 0.16 0.16 0.38 -0.51 4.01 4.19 2wc3A1 ASP 156 H 0.14 0.11 -0.35 -0.55 8.40 7.75 2wc3A1 ASP 156 HA 0.06 0.09 0.47 -0.75 4.63 4.50 2wc3A1 ASP 156 HB2 0.06 -0.02 0.05 -0.04 2.71 2.75 2wc3A1 ASP 156 HB3 0.05 0.01 0.06 -0.04 2.70 2.79 2wc3A1 ARG 157 H 0.19 0.23 -0.26 -0.55 8.46 8.06 2wc3A1 ARG 157 HA 0.09 0.18 0.77 -0.75 4.34 4.62 2wc3A1 ARG 157 HB2 0.14 -0.00 0.06 -0.04 1.90 2.06 2wc3A1 ARG 157 HB3 0.08 -0.01 -0.08 -0.04 1.80 1.75 2wc3A1 ARG 157 HG2 0.07 0.01 -0.04 -0.04 1.67 1.67 2wc3A1 ARG 157 HG3 0.08 0.00 -0.25 -0.04 1.67 1.46 2wc3A1 ARG 157 HD2 0.08 -0.03 -0.06 -0.04 3.22 3.17 2wc3A1 ARG 157 HD3 0.07 -0.03 -0.04 -0.04 3.22 3.18 2wc3A1 VAL 158 H 0.23 0.48 0.18 -0.55 8.24 8.57 2wc3A1 VAL 158 HA -0.03 0.16 0.88 -0.75 4.13 4.38 2wc3A1 VAL 158 HB -0.02 -0.01 -0.01 -0.04 2.12 2.03 2wc3A1 VAL 158 HG13 -1.04 -0.01 -0.17 -0.04 0.97 -0.29 2wc3A1 VAL 158 HG23 -0.13 -0.01 -0.03 -0.04 0.95 0.73 2wc3A1 LYS 159 H -0.05 0.18 0.17 -0.55 8.42 8.17 2wc3A1 LYS 159 HA 0.32 0.23 0.78 -0.75 4.32 4.89 2wc3A1 LYS 159 HB2 0.04 -0.04 0.07 -0.04 1.87 1.90 2wc3A1 LYS 159 HB3 0.10 0.09 0.26 -0.04 1.79 2.20 2wc3A1 LYS 159 HG2 0.08 0.03 -0.33 -0.04 1.46 1.20 2wc3A1 LYS 159 HG3 0.06 -0.01 -0.04 -0.04 1.46 1.44 2wc3A1 LYS 159 HD2 0.10 -0.02 -0.24 -0.04 1.69 1.48 2wc3A1 LYS 159 HD3 0.17 0.18 -0.46 -0.04 1.68 1.53 2wc3A1 LYS 159 HE2 0.07 0.00 -0.17 -0.04 2.99 2.85 2wc3A1 LYS 159 HE3 0.04 -0.07 -0.03 -0.04 2.99 2.89 2wc3A1 ASN 160 H -0.33 0.17 0.00 -0.55 8.53 7.83 2wc3A1 ASN 160 HA -0.09 0.27 1.00 -0.75 4.76 5.19 2wc3A1 ASN 160 HB2 -0.95 0.16 0.18 -0.04 2.88 2.23 2wc3A1 ASN 160 HB3 -1.71 -0.07 -0.08 -0.04 2.79 0.89 2wc3A1 ASN 160 HD21 -0.06 0.06 -0.12 -0.04 7.03 6.87 2wc3A1 ASN 160 HD22 -0.20 0.03 -0.06 -0.04 7.74 7.46 2wc3A1 TRP 161 H 0.16 0.58 0.30 -0.55 7.97 8.46 2wc3A1 TRP 161 HA -0.12 0.18 0.92 -0.75 4.62 4.85 2wc3A1 TRP 161 HB2 -0.44 0.05 -0.01 -0.04 3.23 2.79 2wc3A1 TRP 161 HB3 -0.10 -0.05 -0.11 -0.04 3.23 2.93 2wc3A1 TRP 161 HD1 0.11 0.07 -0.49 -0.04 7.22 6.87 2wc3A1 TRP 161 HE1 0.15 0.56 -0.21 -0.04 10.20 10.66 2wc3A1 TRP 161 HE3 0.08 -0.02 -0.12 -0.04 7.59 7.49 2wc3A1 TRP 161 HZ2 0.25 0.05 -0.35 -0.04 7.44 7.35 2wc3A1 TRP 161 HZ3 -0.01 -0.08 -0.15 -0.04 7.13 6.84 2wc3A1 TRP 161 HH2 0.33 -0.01 -0.24 -0.04 7.19 7.23 2wc3A1 ILE 162 H 0.13 0.77 0.33 -0.55 8.25 8.92 2wc3A1 ILE 162 HA -0.01 0.21 0.69 -0.75 4.18 4.31 2wc3A1 ILE 162 HB 0.03 -0.05 -0.05 -0.04 1.89 1.77 2wc3A1 ILE 162 HG12 0.24 -0.01 -0.33 -0.04 1.49 1.35 2wc3A1 ILE 162 HG13 0.26 0.05 -0.76 -0.04 1.21 0.71 2wc3A1 ILE 162 HG23 -0.03 -0.06 -0.35 -0.04 0.93 0.45 2wc3A1 ILE 162 HD13 0.01 -0.00 -0.32 -0.04 0.88 0.53 2wc3A1 THR 163 H 0.03 0.69 0.33 -0.55 8.28 8.78 2wc3A1 THR 163 HA 0.23 0.06 0.60 -0.75 4.39 4.52 2wc3A1 THR 163 HB 0.36 -0.03 0.07 -0.04 4.32 4.69 2wc3A1 THR 163 HG23 0.04 0.08 0.06 -0.04 1.22 1.36 2wc3A1 LEU 164 H -0.01 0.17 0.19 -0.55 8.37 8.18 2wc3A1 LEU 164 HA 0.20 0.23 1.05 -0.75 4.35 5.07 2wc3A1 LEU 164 HB2 -0.20 -0.02 0.07 -0.04 1.64 1.45 2wc3A1 LEU 164 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.47 2wc3A1 LEU 164 HG 0.01 -0.06 -0.16 -0.04 1.64 1.38 2wc3A1 LEU 164 HD13 -0.28 0.05 -0.02 -0.04 0.93 0.64 2wc3A1 LEU 164 HD23 -0.29 0.03 -0.09 -0.04 0.89 0.50 2wc3A1 ASN 165 H 0.07 0.58 0.25 -0.55 8.53 8.89 2wc3A1 ASN 165 HA -0.14 0.10 0.84 -0.75 4.76 4.80 2wc3A1 ASN 165 HB2 -0.31 0.01 0.05 -0.04 2.88 2.58 2wc3A1 ASN 165 HB3 -0.52 -0.06 0.24 -0.04 2.79 2.40 2wc3A1 ASN 165 HD21 -0.63 -0.00 -0.18 -0.04 7.03 6.18 2wc3A1 ASN 165 HD22 -1.16 -0.06 -0.14 -0.04 7.74 6.34 2wc3A1 GLU 166 H -0.15 0.69 0.14 -0.55 8.60 8.74 2wc3A1 GLU 166 HA 0.01 0.03 0.49 -0.75 4.29 4.07 2wc3A1 GLU 166 HB2 0.35 0.13 -0.32 -0.04 2.09 2.20 2wc3A1 GLU 166 HB3 0.19 -0.15 0.15 -0.04 1.99 2.13 2wc3A1 GLU 166 HG2 0.09 -0.06 -0.12 -0.04 2.34 2.21 2wc3A1 GLU 166 HG3 0.01 0.02 -0.25 -0.04 2.34 2.08 2wc3A1 PRO 167 HA -0.28 0.04 0.30 -0.51 4.44 4.00 2wc3A1 PRO 167 HB2 -0.56 0.09 -0.05 -0.04 2.28 1.72 2wc3A1 PRO 167 HB3 -0.45 0.04 0.03 -0.04 2.02 1.59 2wc3A1 PRO 167 HG2 -1.67 0.03 0.04 -0.04 2.03 0.39 2wc3A1 PRO 167 HG3 -0.76 0.11 0.00 -0.04 2.03 1.34 2wc3A1 PRO 167 HD2 -0.30 0.23 0.27 -0.04 3.68 3.83 2wc3A1 PRO 167 HD3 -0.33 0.10 -0.16 -0.04 3.65 3.21 2wc3A1 TRP 168 H 0.15 0.13 -0.23 -0.55 7.97 7.47 2wc3A1 TRP 168 HA 0.08 0.11 0.48 -0.75 4.62 4.53 2wc3A1 TRP 168 HB2 0.25 0.13 0.09 -0.04 3.23 3.66 2wc3A1 TRP 168 HB3 -0.02 -0.08 0.07 -0.04 3.23 3.16 2wc3A1 TRP 168 HD1 -0.47 0.14 0.07 -0.04 7.22 6.92 2wc3A1 TRP 168 HE1 -2.33 0.00 -0.14 -0.04 10.20 7.69 2wc3A1 TRP 168 HE3 -0.17 -0.06 -0.25 -0.04 7.59 7.07 2wc3A1 TRP 168 HZ2 -0.30 0.05 -0.08 -0.04 7.44 7.06 2wc3A1 TRP 168 HZ3 -0.14 -0.02 -0.08 -0.04 7.13 6.85 2wc3A1 TRP 168 HH2 0.02 0.03 -0.08 -0.04 7.19 7.12 2wc3A1 VAL 169 H 0.15 0.18 -0.18 -0.55 8.24 7.84 2wc3A1 VAL 169 HA -0.33 -0.01 0.42 -0.75 4.13 3.45 2wc3A1 VAL 169 HB -0.15 0.16 0.13 -0.04 2.12 2.22 2wc3A1 VAL 169 HG13 -0.57 -0.01 -0.14 -0.04 0.97 0.21 2wc3A1 VAL 169 HG23 0.28 -0.01 0.01 -0.04 0.95 1.18 2wc3A1 VAL 170 H -0.40 0.47 -0.05 -0.55 8.24 7.72 2wc3A1 VAL 170 HA -0.60 0.00 0.35 -0.75 4.13 3.13 2wc3A1 VAL 170 HB -0.42 0.10 0.10 -0.04 2.12 1.85 2wc3A1 VAL 170 HG13 -0.40 -0.01 -0.09 -0.04 0.97 0.42 2wc3A1 VAL 170 HG23 -0.25 0.03 -0.02 -0.04 0.95 0.66 2wc3A1 ALA 171 H -0.37 0.57 -0.21 -0.55 8.40 7.84 2wc3A1 ALA 171 HA -0.34 0.01 0.35 -0.75 4.34 3.61 2wc3A1 ALA 171 HB3 -0.37 0.05 0.06 -0.04 1.41 1.11 2wc3A1 ILE 172 H -0.87 0.77 0.11 -0.55 8.25 7.71 2wc3A1 ILE 172 HA -0.71 0.07 0.45 -0.75 4.18 3.23 2wc3A1 ILE 172 HB -2.36 0.05 0.11 -0.04 1.89 -0.35 2wc3A1 ILE 172 HG12 -1.39 0.08 0.12 -0.04 1.49 0.26 2wc3A1 ILE 172 HG13 -1.37 0.02 -0.00 -0.04 1.21 -0.18 2wc3A1 ILE 172 HG23 -1.27 -0.01 -0.10 -0.04 0.93 -0.50 2wc3A1 ILE 172 HD13 -0.67 -0.01 -0.16 -0.04 0.88 0.00 2wc3A1 VAL 173 H -0.81 0.47 0.17 -0.55 8.24 7.52 2wc3A1 VAL 173 HA -0.41 0.04 0.54 -0.75 4.13 3.54 2wc3A1 VAL 173 HB -0.64 0.13 0.08 -0.04 2.12 1.65 2wc3A1 VAL 173 HG13 -0.60 -0.02 -0.05 -0.04 0.97 0.25 2wc3A1 VAL 173 HG23 -0.28 0.00 0.02 -0.04 0.95 0.65 2wc3A1 GLY 174 H -0.44 0.37 -0.34 -0.55 8.43 7.47 2wc3A1 GLY 174 HA2 -0.40 0.16 0.30 -0.51 4.01 3.56 2wc3A1 GLY 174 HA3 -0.44 0.24 0.21 -0.51 4.01 3.52 2wc3A1 HIS 175 H -0.19 0.31 -0.14 -0.55 8.41 7.85 2wc3A1 HIS 175 HA -0.14 0.11 0.95 -0.75 4.63 4.80 2wc3A1 HIS 175 HB2 -0.22 0.18 0.06 -0.04 3.26 3.24 2wc3A1 HIS 175 HB3 -0.11 -0.12 0.00 -0.04 3.20 2.93 2wc3A1 HIS 175 HD2 -0.02 -0.01 -0.06 -0.04 6.97 6.83 2wc3A1 HIS 175 HE1 -0.02 -0.05 -0.04 -0.04 7.75 7.60 2wc3A1 LEU 176 H -0.29 0.17 0.04 -0.55 8.37 7.74 2wc3A1 LEU 176 HA -0.10 -0.01 0.91 -0.75 4.35 4.40 2wc3A1 LEU 176 HB2 -0.30 -0.06 -0.00 -0.04 1.64 1.24 2wc3A1 LEU 176 HB3 -0.59 0.14 0.24 -0.04 1.64 1.39 2wc3A1 LEU 176 HG 0.03 0.06 -0.24 -0.04 1.64 1.45 2wc3A1 LEU 176 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2wc3A1 LEU 176 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.73 2wc3A1 TYR 177 H -0.28 0.38 0.28 -0.55 8.29 8.12 2wc3A1 TYR 177 HA -0.07 0.13 0.53 -0.75 4.56 4.39 2wc3A1 TYR 177 HB2 -0.19 -0.05 0.22 -0.04 3.06 3.00 2wc3A1 TYR 177 HB3 -0.10 0.01 0.09 -0.04 2.98 2.94 2wc3A1 TYR 177 HD2 -0.13 0.00 -0.11 -0.04 7.15 6.87 2wc3A1 TYR 177 HE2 0.06 -0.00 -0.07 -0.04 6.85 6.80 2wc3A1 GLY 178 H -0.10 -0.02 -0.20 -0.55 8.43 7.57 2wc3A1 GLY 178 HA2 -0.10 0.01 0.07 -0.51 4.01 3.48 2wc3A1 GLY 178 HA3 -0.00 0.09 -0.04 -0.51 4.01 3.56 2wc3A1 VAL 179 H -0.02 0.10 -0.19 -0.55 8.24 7.58 2wc3A1 VAL 179 HA 0.17 0.19 0.47 -0.75 4.13 4.20 2wc3A1 VAL 179 HB -0.03 -0.08 0.07 -0.04 2.12 2.04 2wc3A1 VAL 179 HG13 0.18 -0.03 -0.05 -0.04 0.97 1.03 2wc3A1 VAL 179 HG23 0.04 0.05 -0.07 -0.04 0.95 0.93 2wc3A1 HIS 180 H -0.17 0.35 -0.13 -0.55 8.41 7.91 2wc3A1 HIS 180 HA -0.46 0.18 0.88 -0.75 4.63 4.47 2wc3A1 HIS 180 HB2 -0.39 -0.01 -0.29 -0.04 3.26 2.53 2wc3A1 HIS 180 HB3 -0.25 -0.02 -0.04 -0.04 3.20 2.85 2wc3A1 HIS 180 HD2 -1.01 -0.00 -0.15 -0.04 6.97 5.76 2wc3A1 HIS 180 HE1 0.25 -0.01 -0.06 -0.04 7.75 7.90 2wc3A1 ALA 181 H -2.12 0.02 0.06 -0.55 8.40 5.81 2wc3A1 ALA 181 HA -1.26 0.13 0.28 -0.75 4.34 2.73 2wc3A1 ALA 181 HB3 -1.26 -0.01 -0.02 -0.04 1.41 0.08 2wc3A1 PRO 182 HA -0.30 -0.01 0.31 -0.51 4.44 3.93 2wc3A1 PRO 182 HB2 -0.10 0.09 0.07 -0.04 2.28 2.31 2wc3A1 PRO 182 HB3 -0.10 -0.10 0.07 -0.04 2.02 1.85 2wc3A1 PRO 182 HG2 -0.37 0.10 -0.04 -0.04 2.03 1.67 2wc3A1 PRO 182 HG3 -0.12 -0.05 0.02 -0.04 2.03 1.84 2wc3A1 PRO 182 HD2 -1.06 0.17 0.23 -0.04 3.68 2.98 2wc3A1 PRO 182 HD3 -0.27 -0.03 0.12 -0.04 3.65 3.43 2wc3A1 GLY 183 H -0.45 0.48 0.20 -0.55 8.43 8.11 2wc3A1 GLY 183 HA2 -0.07 0.19 0.21 -0.51 4.01 3.82 2wc3A1 GLY 183 HA3 0.19 0.01 0.22 -0.51 4.01 3.92 2wc3A1 MET 184 H -0.22 0.44 0.18 -0.55 8.47 8.31 2wc3A1 MET 184 HA -0.03 0.16 0.71 -0.75 4.52 4.60 2wc3A1 MET 184 HB2 -0.07 -0.00 -0.05 -0.04 2.15 1.98 2wc3A1 MET 184 HB3 -0.10 -0.04 0.14 -0.04 2.03 1.99 2wc3A1 MET 184 HG2 0.00 0.04 -0.09 -0.04 2.63 2.55 2wc3A1 MET 184 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 2wc3A1 MET 184 HE3 0.03 0.01 -0.04 -0.04 2.10 2.05 2wc3A1 ARG 185 H -0.01 0.12 -0.02 -0.55 8.46 8.00 2wc3A1 ARG 185 HA -0.02 0.19 0.40 -0.75 4.34 4.15 2wc3A1 ARG 185 HB2 0.01 -0.07 0.14 -0.04 1.90 1.94 2wc3A1 ARG 185 HB3 0.02 0.04 0.06 -0.04 1.80 1.88 2wc3A1 ARG 185 HG2 0.01 0.10 -0.85 -0.04 1.67 0.89 2wc3A1 ARG 185 HG3 0.01 -0.03 -0.45 -0.04 1.67 1.15 2wc3A1 ARG 185 HD2 0.02 0.10 -0.15 -0.04 3.22 3.16 2wc3A1 ARG 185 HD3 0.02 -0.09 -0.07 -0.04 3.22 3.04 2wc3A1 ASP 186 H -0.02 0.77 0.15 -0.55 8.40 8.75 2wc3A1 ASP 186 HA 0.02 0.14 0.89 -0.75 4.63 4.93 2wc3A1 ASP 186 HB2 0.02 0.10 -0.12 -0.04 2.71 2.66 2wc3A1 ASP 186 HB3 0.03 -0.03 0.16 -0.04 2.70 2.82 2wc3A1 ILE 187 H -0.03 0.25 0.18 -0.55 8.25 8.10 2wc3A1 ILE 187 HA -0.14 0.09 0.37 -0.75 4.18 3.75 2wc3A1 ILE 187 HB -0.22 0.07 0.12 -0.04 1.89 1.82 2wc3A1 ILE 187 HG12 -0.81 -0.00 -0.01 -0.04 1.49 0.63 2wc3A1 ILE 187 HG13 -0.09 -0.04 0.08 -0.04 1.21 1.11 2wc3A1 ILE 187 HG23 -0.75 0.02 -0.02 -0.04 0.93 0.14 2wc3A1 ILE 187 HD13 -0.24 0.03 -0.01 -0.04 0.88 0.62 2wc3A1 TYR 188 H 0.22 0.07 -0.11 -0.55 8.29 7.92 2wc3A1 TYR 188 HA 0.05 0.20 0.58 -0.75 4.56 4.64 2wc3A1 TYR 188 HB2 -0.00 -0.07 0.08 -0.04 3.06 3.03 2wc3A1 TYR 188 HB3 0.03 0.09 0.03 -0.04 2.98 3.08 2wc3A1 TYR 188 HD2 0.01 -0.02 0.08 -0.04 7.15 7.17 2wc3A1 TYR 188 HE2 0.05 0.08 0.02 -0.04 6.85 6.96 2wc3A1 VAL 189 H 0.10 0.07 -0.17 -0.55 8.24 7.68 2wc3A1 VAL 189 HA 0.04 0.08 0.57 -0.75 4.13 4.07 2wc3A1 VAL 189 HB 0.03 0.18 0.15 -0.04 2.12 2.44 2wc3A1 VAL 189 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 2wc3A1 VAL 189 HG23 0.04 -0.01 0.05 -0.04 0.95 0.99 2wc3A1 ALA 190 H -0.06 0.51 -0.12 -0.55 8.40 8.19 2wc3A1 ALA 190 HA -0.26 0.02 0.33 -0.75 4.34 3.69 2wc3A1 ALA 190 HB3 -0.31 0.01 -0.11 -0.04 1.41 0.96 2wc3A1 PHE 191 H 0.06 0.42 -0.29 -0.55 8.34 7.98 2wc3A1 PHE 191 HA -0.12 0.04 0.66 -0.75 4.62 4.45 2wc3A1 PHE 191 HB2 -0.11 0.19 -0.02 -0.04 3.15 3.16 2wc3A1 PHE 191 HB3 -0.17 -0.04 -0.07 -0.04 3.06 2.75 2wc3A1 PHE 191 HD2 -0.25 0.12 0.02 -0.04 7.28 7.13 2wc3A1 PHE 191 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.27 2wc3A1 PHE 191 HZ 0.04 0.00 -0.05 -0.04 7.32 7.27 2wc3A1 ARG 192 H 0.05 0.42 -0.13 -0.55 8.46 8.25 2wc3A1 ARG 192 HA 0.09 0.00 0.76 -0.75 4.34 4.44 2wc3A1 ARG 192 HB2 0.04 0.08 0.26 -0.04 1.90 2.24 2wc3A1 ARG 192 HB3 0.05 0.01 0.12 -0.04 1.80 1.94 2wc3A1 ARG 192 HG2 0.07 -0.11 0.12 -0.04 1.67 1.70 2wc3A1 ARG 192 HG3 0.07 0.07 0.10 -0.04 1.67 1.86 2wc3A1 ARG 192 HD2 0.10 0.17 0.02 -0.04 3.22 3.47 2wc3A1 ARG 192 HD3 0.06 -0.03 0.06 -0.04 3.22 3.27 2wc3A1 ALA 193 H -0.12 0.51 -0.23 -0.55 8.40 8.01 2wc3A1 ALA 193 HA -0.02 0.25 0.39 -0.75 4.34 4.21 2wc3A1 ALA 193 HB3 -0.43 0.00 -0.02 -0.04 1.41 0.92 2wc3A1 VAL 194 H -0.16 0.54 -0.10 -0.55 8.24 7.98 2wc3A1 VAL 194 HA 0.03 -0.03 0.46 -0.75 4.13 3.83 2wc3A1 VAL 194 HB -0.05 0.13 0.19 -0.04 2.12 2.35 2wc3A1 VAL 194 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.73 2wc3A1 VAL 194 HG23 -0.27 0.04 0.05 -0.04 0.95 0.74 2wc3A1 HIS 195 H 0.17 0.57 -0.18 -0.55 8.41 8.42 2wc3A1 HIS 195 HA 0.20 0.01 0.38 -0.75 4.63 4.46 2wc3A1 HIS 195 HB2 0.10 0.09 0.18 -0.04 3.26 3.59 2wc3A1 HIS 195 HB3 0.08 0.08 0.17 -0.04 3.20 3.49 2wc3A1 HIS 195 HD2 0.10 -0.01 -0.03 -0.04 6.97 6.98 2wc3A1 HIS 195 HE1 0.29 0.07 -0.05 -0.04 7.75 8.02 2wc3A1 ASN 196 H 0.11 0.81 -0.05 -0.55 8.53 8.87 2wc3A1 ASN 196 HA 0.01 -0.04 0.56 -0.75 4.76 4.55 2wc3A1 ASN 196 HB2 0.17 0.24 0.13 -0.04 2.88 3.38 2wc3A1 ASN 196 HB3 0.14 -0.17 -0.00 -0.04 2.79 2.72 2wc3A1 ASN 196 HD21 0.04 -0.11 -0.31 -0.04 7.03 6.61 2wc3A1 ASN 196 HD22 0.06 0.47 -0.30 -0.04 7.74 7.92 2wc3A1 LEU 197 H -0.04 0.78 -0.21 -0.55 8.37 8.36 2wc3A1 LEU 197 HA -0.36 -0.06 0.46 -0.75 4.35 3.64 2wc3A1 LEU 197 HB2 -0.08 0.23 0.18 -0.04 1.64 1.92 2wc3A1 LEU 197 HB3 -0.33 -0.12 -0.01 -0.04 1.64 1.13 2wc3A1 LEU 197 HG -0.81 0.09 0.03 -0.04 1.64 0.91 2wc3A1 LEU 197 HD13 -0.48 -0.03 -0.13 -0.04 0.93 0.25 2wc3A1 LEU 197 HD23 -1.82 -0.05 -0.02 -0.04 0.89 -1.04 2wc3A1 LEU 198 H 0.05 0.51 -0.12 -0.55 8.37 8.26 2wc3A1 LEU 198 HA 0.09 0.00 0.44 -0.75 4.35 4.13 2wc3A1 LEU 198 HB2 0.01 0.13 0.20 -0.04 1.64 1.93 2wc3A1 LEU 198 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 2wc3A1 LEU 198 HG 0.41 -0.05 0.04 -0.04 1.64 2.00 2wc3A1 LEU 198 HD13 0.02 0.01 -0.01 -0.04 0.93 0.92 2wc3A1 LEU 198 HD23 0.16 -0.01 0.06 -0.04 0.89 1.06 2wc3A1 ARG 199 H -0.07 0.53 -0.07 -0.55 8.46 8.30 2wc3A1 ARG 199 HA -0.02 0.06 0.34 -0.75 4.34 3.96 2wc3A1 ARG 199 HB2 -0.04 0.03 0.16 -0.04 1.90 2.02 2wc3A1 ARG 199 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.71 2wc3A1 ARG 199 HG2 -0.14 0.01 0.03 -0.04 1.67 1.53 2wc3A1 ARG 199 HG3 -0.37 0.22 0.09 -0.04 1.67 1.57 2wc3A1 ARG 199 HD2 -0.07 -0.03 -0.01 -0.04 3.22 3.07 2wc3A1 ARG 199 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.04 2wc3A1 ALA 200 H 0.06 0.69 -0.14 -0.55 8.40 8.46 2wc3A1 ALA 200 HA 0.16 0.00 0.57 -0.75 4.34 4.32 2wc3A1 ALA 200 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 2wc3A1 HIS 201 H 0.08 0.73 -0.08 -0.55 8.41 8.59 2wc3A1 HIS 201 HA 0.13 -0.10 0.42 -0.75 4.63 4.33 2wc3A1 HIS 201 HB2 -0.07 -0.17 0.12 -0.04 3.26 3.11 2wc3A1 HIS 201 HB3 -0.03 0.21 0.27 -0.04 3.20 3.60 2wc3A1 HIS 201 HD2 -0.02 0.12 0.00 -0.04 6.97 7.03 2wc3A1 HIS 201 HE1 -0.13 -0.02 -0.13 -0.04 7.75 7.43 2wc3A1 ALA 202 H 0.06 0.64 -0.09 -0.55 8.40 8.47 2wc3A1 ALA 202 HA -0.33 0.06 0.41 -0.75 4.34 3.73 2wc3A1 ALA 202 HB3 0.01 0.07 0.10 -0.04 1.41 1.55 2wc3A1 ARG 203 H 0.03 0.56 -0.11 -0.55 8.46 8.39 2wc3A1 ARG 203 HA 0.00 0.01 0.44 -0.75 4.34 4.04 2wc3A1 ARG 203 HB2 0.11 0.13 0.22 -0.04 1.90 2.31 2wc3A1 ARG 203 HB3 0.05 -0.10 0.03 -0.04 1.80 1.74 2wc3A1 ARG 203 HG2 0.02 0.05 0.04 -0.04 1.67 1.73 2wc3A1 ARG 203 HG3 0.04 -0.10 -0.08 -0.04 1.67 1.48 2wc3A1 ARG 203 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 2wc3A1 ARG 203 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2wc3A1 ALA 204 H 0.11 0.62 -0.14 -0.55 8.40 8.44 2wc3A1 ALA 204 HA 0.02 -0.03 0.44 -0.75 4.34 4.02 2wc3A1 ALA 204 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 2wc3A1 VAL 205 H -0.16 0.58 -0.09 -0.55 8.24 8.01 2wc3A1 VAL 205 HA -0.13 -0.05 0.36 -0.75 4.13 3.56 2wc3A1 VAL 205 HB -0.22 0.13 0.12 -0.04 2.12 2.11 2wc3A1 VAL 205 HG13 -0.10 0.03 -0.11 -0.04 0.97 0.75 2wc3A1 VAL 205 HG23 -0.39 0.02 -0.02 -0.04 0.95 0.52 2wc3A1 LYS 206 H -0.04 0.57 -0.16 -0.55 8.42 8.24 2wc3A1 LYS 206 HA -0.02 0.02 0.42 -0.75 4.32 3.99 2wc3A1 LYS 206 HB2 -0.02 0.03 0.12 -0.04 1.87 1.95 2wc3A1 LYS 206 HB3 -0.01 0.07 0.21 -0.04 1.79 2.01 2wc3A1 LYS 206 HG2 -0.01 -0.02 -0.22 -0.04 1.46 1.17 2wc3A1 LYS 206 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.40 2wc3A1 LYS 206 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 2wc3A1 LYS 206 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2wc3A1 LYS 206 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2wc3A1 LYS 206 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2wc3A1 VAL 207 H 0.03 0.68 0.00 -0.55 8.24 8.41 2wc3A1 VAL 207 HA 0.01 -0.02 0.52 -0.75 4.13 3.88 2wc3A1 VAL 207 HB 0.12 0.09 0.14 -0.04 2.12 2.43 2wc3A1 VAL 207 HG13 0.08 -0.02 -0.07 -0.04 0.97 0.91 2wc3A1 VAL 207 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 2wc3A1 PHE 208 H 0.11 0.60 -0.31 -0.55 8.34 8.19 2wc3A1 PHE 208 HA -0.89 -0.06 0.34 -0.75 4.62 3.25 2wc3A1 PHE 208 HB2 -0.64 -0.02 0.04 -0.04 3.15 2.49 2wc3A1 PHE 208 HB3 -0.34 0.28 0.19 -0.04 3.06 3.15 2wc3A1 PHE 208 HD2 -1.63 0.01 -0.15 -0.04 7.28 5.47 2wc3A1 PHE 208 HE2 -0.78 0.07 -0.31 -0.04 7.38 6.31 2wc3A1 PHE 208 HZ -0.06 -0.02 -0.39 -0.04 7.32 6.81 2wc3A1 ARG 209 H -0.02 0.52 -0.07 -0.55 8.46 8.34 2wc3A1 ARG 209 HA -0.21 0.09 0.42 -0.75 4.34 3.89 2wc3A1 ARG 209 HB2 -0.05 0.05 0.10 -0.04 1.90 1.96 2wc3A1 ARG 209 HB3 -0.06 -0.05 0.10 -0.04 1.80 1.75 2wc3A1 ARG 209 HG2 0.01 0.18 0.08 -0.04 1.67 1.90 2wc3A1 ARG 209 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 2wc3A1 ARG 209 HD2 0.01 -0.03 0.04 -0.04 3.22 3.21 2wc3A1 ARG 209 HD3 0.12 -0.04 -0.06 -0.04 3.22 3.20 2wc3A1 GLU 210 H -0.12 0.27 -0.47 -0.55 8.60 7.73 2wc3A1 GLU 210 HA -0.09 0.00 0.47 -0.75 4.29 3.92 2wc3A1 GLU 210 HB2 -0.05 0.00 0.08 -0.04 2.09 2.08 2wc3A1 GLU 210 HB3 -0.06 0.16 0.14 -0.04 1.99 2.19 2wc3A1 GLU 210 HG2 -0.06 0.01 -0.08 -0.04 2.34 2.17 2wc3A1 GLU 210 HG3 -0.04 -0.06 0.04 -0.04 2.34 2.24 2wc3A1 THR 211 H -0.28 0.37 -0.20 -0.55 8.28 7.63 2wc3A1 THR 211 HA -0.12 0.19 0.77 -0.75 4.39 4.47 2wc3A1 THR 211 HB -0.07 -0.09 -0.04 -0.04 4.32 4.08 2wc3A1 THR 211 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.05 2wc3A1 VAL 212 H -0.54 0.51 0.03 -0.55 8.24 7.68 2wc3A1 VAL 212 HA -0.28 0.17 0.96 -0.75 4.13 4.23 2wc3A1 VAL 212 HB -1.59 0.00 0.00 -0.04 2.12 0.49 2wc3A1 VAL 212 HG13 -0.20 0.04 -0.17 -0.04 0.97 0.60 2wc3A1 VAL 212 HG23 -0.81 -0.03 -0.15 -0.04 0.95 -0.07 2wc3A1 LYS 213 H -0.14 0.20 0.07 -0.55 8.42 7.99 2wc3A1 LYS 213 HA -0.15 0.17 0.98 -0.75 4.32 4.57 2wc3A1 LYS 213 HB2 -0.06 -0.03 0.05 -0.04 1.87 1.79 2wc3A1 LYS 213 HB3 -0.08 0.00 -0.03 -0.04 1.79 1.64 2wc3A1 ASP 214 H -0.05 0.12 0.15 -0.55 8.40 8.07 2wc3A1 ASP 214 HA 0.01 -0.00 0.32 -0.75 4.63 4.21 2wc3A1 ASP 214 HB2 0.01 0.22 0.02 -0.04 2.71 2.92 2wc3A1 ASP 214 HB3 0.03 -0.01 0.19 -0.04 2.70 2.86 2wc3A1 GLY 215 H -0.01 0.11 -0.14 -0.55 8.43 7.84 2wc3A1 GLY 215 HA2 0.17 0.29 0.97 -0.51 4.01 4.93 2wc3A1 GLY 215 HA3 0.24 -0.01 0.12 -0.51 4.01 3.85 2wc3A1 LYS 216 H 0.27 0.85 0.35 -0.55 8.42 9.34 2wc3A1 LYS 216 HA 0.20 0.14 0.85 -0.75 4.32 4.76 2wc3A1 LYS 216 HB2 0.19 -0.01 0.07 -0.04 1.87 2.08 2wc3A1 LYS 216 HB3 0.31 -0.05 -0.02 -0.04 1.79 1.99 2wc3A1 LYS 216 HG2 0.15 0.08 -0.21 -0.04 1.46 1.44 2wc3A1 LYS 216 HG3 0.13 0.05 -0.23 -0.04 1.46 1.37 2wc3A1 ILE 217 H -0.08 0.23 0.22 -0.55 8.25 8.07 2wc3A1 ILE 217 HA -0.22 0.25 0.96 -0.75 4.18 4.42 2wc3A1 ILE 217 HB -1.65 0.04 -0.22 -0.04 1.89 0.01 2wc3A1 ILE 217 HG12 -0.32 0.02 -0.09 -0.04 1.49 1.06 2wc3A1 ILE 217 HG13 -0.28 -0.03 -0.12 -0.04 1.21 0.73 2wc3A1 ILE 217 HG23 -0.40 0.01 0.01 -0.04 0.93 0.50 2wc3A1 ILE 217 HD13 -0.60 -0.01 -0.16 -0.04 0.88 0.07 2wc3A1 GLY 218 H -0.51 0.50 0.33 -0.55 8.43 8.20 2wc3A1 GLY 218 HA2 -0.51 0.15 0.82 -0.51 4.01 3.96 2wc3A1 GLY 218 HA3 -1.64 0.12 0.43 -0.51 4.01 2.41 2wc3A1 ILE 219 H -0.35 0.47 0.36 -0.55 8.25 8.18 2wc3A1 ILE 219 HA -0.23 -0.08 0.87 -0.75 4.18 3.98 2wc3A1 ILE 219 HB -0.27 0.05 -0.07 -0.04 1.89 1.57 2wc3A1 ILE 219 HG12 -1.36 0.01 -0.15 -0.04 1.49 -0.05 2wc3A1 ILE 219 HG13 -0.55 -0.02 0.23 -0.04 1.21 0.83 2wc3A1 ILE 219 HG23 -0.23 0.03 0.01 -0.04 0.93 0.70 2wc3A1 ILE 219 HD13 -0.45 0.01 0.00 -0.04 0.88 0.39 2wc3A1 VAL 220 H -0.47 0.53 0.38 -0.55 8.24 8.13 2wc3A1 VAL 220 HA -0.28 0.40 1.10 -0.75 4.13 4.59 2wc3A1 VAL 220 HB -0.17 0.03 0.25 -0.04 2.12 2.18 2wc3A1 VAL 220 HG13 -0.07 -0.05 -0.31 -0.04 0.97 0.50 2wc3A1 VAL 220 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.65 2wc3A1 PHE 221 H -0.05 0.78 0.47 -0.55 8.34 8.99 2wc3A1 PHE 221 HA -0.03 -0.03 1.07 -0.75 4.62 4.88 2wc3A1 PHE 221 HB2 0.14 0.03 0.17 -0.04 3.15 3.45 2wc3A1 PHE 221 HB3 0.10 0.11 0.08 -0.04 3.06 3.31 2wc3A1 PHE 221 HD2 -0.09 -0.01 0.04 -0.04 7.28 7.18 2wc3A1 PHE 221 HE2 -0.28 0.04 -0.04 -0.04 7.38 7.06 2wc3A1 PHE 221 HZ -0.18 0.09 -0.10 -0.04 7.32 7.09 2wc3A1 ASN 222 H 0.17 0.01 0.21 -0.55 8.53 8.38 2wc3A1 ASN 222 HA 0.14 0.09 0.71 -0.75 4.76 4.94 2wc3A1 ASN 222 HB2 0.02 0.02 0.00 -0.04 2.88 2.88 2wc3A1 ASN 222 HB3 0.11 -0.05 0.08 -0.04 2.79 2.88 2wc3A1 ASN 222 HD21 -0.63 0.11 0.03 -0.04 7.03 6.49 2wc3A1 ASN 222 HD22 -0.30 -0.04 -0.24 -0.04 7.74 7.12 2wc3A1 ASN 223 H 0.11 0.23 0.18 -0.55 8.53 8.51 2wc3A1 ASN 223 HA 0.07 0.13 0.78 -0.75 4.76 4.98 2wc3A1 ASN 223 HB2 0.36 0.06 0.07 -0.04 2.88 3.33 2wc3A1 ASN 223 HB3 0.33 0.03 0.01 -0.04 2.79 3.12 2wc3A1 ASN 223 HD21 0.37 -0.03 -0.04 -0.04 7.03 7.29 2wc3A1 ASN 223 HD22 0.29 0.27 -0.01 -0.04 7.74 8.25 2wc3A1 GLY 224 H -0.05 0.22 0.11 -0.55 8.43 8.17 2wc3A1 GLY 224 HA2 -0.09 0.19 0.90 -0.51 4.01 4.50 2wc3A1 GLY 224 HA3 -0.53 0.02 0.23 -0.51 4.01 3.21 2wc3A1 TYR 225 H 0.14 0.44 0.29 -0.55 8.29 8.61 2wc3A1 TYR 225 HA -0.23 0.18 0.85 -0.75 4.56 4.61 2wc3A1 TYR 225 HB2 0.19 0.03 0.09 -0.04 3.06 3.32 2wc3A1 TYR 225 HB3 0.08 -0.09 0.21 -0.04 2.98 3.15 2wc3A1 TYR 225 HD2 -0.56 -0.03 -0.00 -0.04 7.15 6.52 2wc3A1 TYR 225 HE2 -1.00 0.02 -0.10 -0.04 6.85 5.73 2wc3A1 PHE 226 H -0.33 0.24 0.08 -0.55 8.34 7.78 2wc3A1 PHE 226 HA -0.26 0.26 0.77 -0.75 4.62 4.63 2wc3A1 PHE 226 HB2 -0.21 0.02 0.06 -0.04 3.15 2.99 2wc3A1 PHE 226 HB3 -0.22 0.01 -0.06 -0.04 3.06 2.76 2wc3A1 PHE 226 HD2 -0.15 0.06 -0.13 -0.04 7.28 7.02 2wc3A1 PHE 226 HE2 -0.26 -0.00 -0.12 -0.04 7.38 6.96 2wc3A1 PHE 226 HZ -0.23 -0.03 -0.11 -0.04 7.32 6.92 2wc3A1 GLU 227 H -0.18 0.70 0.44 -0.55 8.60 9.01 2wc3A1 GLU 227 HA -0.30 0.20 0.87 -0.75 4.29 4.31 2wc3A1 GLU 227 HB2 -0.25 -0.06 -0.04 -0.04 2.09 1.70 2wc3A1 GLU 227 HB3 -0.20 0.10 -0.01 -0.04 1.99 1.83 2wc3A1 GLU 227 HG2 -0.65 0.07 -0.11 -0.04 2.34 1.62 2wc3A1 GLU 227 HG3 -1.11 -0.06 -0.49 -0.04 2.34 0.64 2wc3A1 PRO 228 HA -0.04 0.18 0.57 -0.51 4.44 4.63 2wc3A1 PRO 228 HB2 -0.02 0.26 0.03 -0.04 2.28 2.51 2wc3A1 PRO 228 HB3 -0.03 0.01 -0.06 -0.04 2.02 1.90 2wc3A1 PRO 228 HG2 -0.04 0.02 0.04 -0.04 2.03 2.02 2wc3A1 PRO 228 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 2wc3A1 PRO 228 HD2 -0.11 0.09 0.18 -0.04 3.68 3.80 2wc3A1 PRO 228 HD3 -0.11 0.17 0.19 -0.04 3.65 3.85 2wc3A1 ALA 229 H -0.02 0.57 0.37 -0.55 8.40 8.78 2wc3A1 ALA 229 HA -0.01 0.09 0.47 -0.75 4.34 4.13 2wc3A1 ALA 229 HB3 0.01 -0.02 0.00 -0.04 1.41 1.36 2wc3A1 SER 230 H -0.00 0.16 -0.14 -0.55 8.46 7.93 2wc3A1 SER 230 HA -0.00 0.23 0.56 -0.75 4.49 4.52 2wc3A1 SER 230 HB2 0.00 -0.04 0.16 -0.04 3.95 4.04 2wc3A1 SER 230 HB3 0.01 0.17 -0.15 -0.04 3.93 3.91 2wc3A1 GLU 231 H -0.00 0.20 0.11 -0.55 8.60 8.36 2wc3A1 GLU 231 HA -0.00 0.24 0.79 -0.75 4.29 4.57 2wc3A1 LYS 232 H -0.00 -0.02 -0.35 -0.55 8.42 7.49 2wc3A1 LYS 232 HA -0.02 0.14 0.53 -0.75 4.32 4.22 2wc3A1 LYS 232 HB2 -0.01 -0.09 0.02 -0.04 1.87 1.75 2wc3A1 LYS 232 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.70 2wc3A1 LYS 232 HG2 -0.01 0.08 0.05 -0.04 1.46 1.53 2wc3A1 LYS 232 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 2wc3A1 LYS 232 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 2wc3A1 LYS 232 HD3 -0.03 0.03 0.03 -0.04 1.68 1.66 2wc3A1 LYS 232 HE2 -0.01 0.04 0.01 -0.04 2.99 3.00 2wc3A1 LYS 232 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2wc3A1 GLU 233 H -0.04 0.19 0.20 -0.55 8.60 8.41 2wc3A1 GLU 233 HA -0.02 0.17 0.28 -0.75 4.29 3.97 2wc3A1 GLU 233 HB2 -0.03 0.06 0.19 -0.04 2.09 2.26 2wc3A1 GLU 233 HB3 -0.06 -0.02 0.11 -0.04 1.99 1.99 2wc3A1 GLU 233 HG2 -0.03 -0.02 -0.03 -0.04 2.34 2.22 2wc3A1 GLU 233 HG3 -0.02 0.05 0.06 -0.04 2.34 2.40 2wc3A1 GLU 234 H -0.10 0.12 -0.07 -0.55 8.60 8.01 2wc3A1 GLU 234 HA -0.07 0.14 0.50 -0.75 4.29 4.10 2wc3A1 GLU 234 HB2 -0.49 0.07 0.09 -0.04 2.09 1.71 2wc3A1 GLU 234 HB3 -0.37 0.06 0.09 -0.04 1.99 1.73 2wc3A1 GLU 234 HG2 -0.06 -0.06 -0.15 -0.04 2.34 2.03 2wc3A1 GLU 234 HG3 -0.41 0.10 -0.05 -0.04 2.34 1.94 2wc3A1 ASP 235 H -0.01 0.21 -0.42 -0.55 8.40 7.63 2wc3A1 ASP 235 HA 0.06 -0.04 0.68 -0.75 4.63 4.58 2wc3A1 ASP 235 HB2 0.01 0.15 0.09 -0.04 2.71 2.92 2wc3A1 ASP 235 HB3 0.01 0.00 0.17 -0.04 2.70 2.83 2wc3A1 ILE 236 H 0.00 0.48 -0.07 -0.55 8.25 8.11 2wc3A1 ILE 236 HA 0.00 0.07 0.46 -0.75 4.18 3.96 2wc3A1 ILE 236 HB 0.00 0.10 0.13 -0.04 1.89 2.08 2wc3A1 ILE 236 HG12 0.00 -0.01 0.04 -0.04 1.49 1.49 2wc3A1 ILE 236 HG13 -0.00 0.07 -0.02 -0.04 1.21 1.22 2wc3A1 ILE 236 HG23 0.02 -0.00 -0.05 -0.04 0.93 0.85 2wc3A1 ILE 236 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 2wc3A1 ARG 237 H 0.02 0.39 -0.20 -0.55 8.46 8.11 2wc3A1 ARG 237 HA 0.04 0.07 0.50 -0.75 4.34 4.20 2wc3A1 ARG 237 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 2wc3A1 ARG 237 HB3 0.03 0.04 0.13 -0.04 1.80 1.96 2wc3A1 ARG 237 HG2 0.06 -0.01 -0.24 -0.04 1.67 1.43 2wc3A1 ARG 237 HG3 0.04 -0.02 0.01 -0.04 1.67 1.66 2wc3A1 ARG 237 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 2wc3A1 ARG 237 HD3 0.03 0.03 -0.05 -0.04 3.22 3.19 2wc3A1 ALA 238 H 0.07 0.49 -0.24 -0.55 8.40 8.17 2wc3A1 ALA 238 HA 0.08 0.04 0.37 -0.75 4.34 4.07 2wc3A1 ALA 238 HB3 0.06 0.03 -0.03 -0.04 1.41 1.44 2wc3A1 VAL 239 H 0.01 0.43 -0.48 -0.55 8.24 7.65 2wc3A1 VAL 239 HA -0.11 -0.01 0.27 -0.75 4.13 3.53 2wc3A1 VAL 239 HB -0.01 0.17 0.06 -0.04 2.12 2.30 2wc3A1 VAL 239 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 2wc3A1 VAL 239 HG23 -0.06 0.01 -0.26 -0.04 0.95 0.60 2wc3A1 ARG 240 H 0.05 0.40 -0.19 -0.55 8.46 8.17 2wc3A1 ARG 240 HA 0.12 0.04 0.42 -0.75 4.34 4.17 2wc3A1 PHE 241 H 0.17 0.58 -0.21 -0.55 8.34 8.33 2wc3A1 PHE 241 HA -0.01 -0.05 0.36 -0.75 4.62 4.16 2wc3A1 PHE 241 HB2 -0.05 -0.01 0.02 -0.04 3.15 3.07 2wc3A1 PHE 241 HB3 -0.09 0.16 0.09 -0.04 3.06 3.18 2wc3A1 PHE 241 HD2 -0.13 -0.01 -0.16 -0.04 7.28 6.94 2wc3A1 PHE 241 HE2 -0.34 0.02 -0.09 -0.04 7.38 6.93 2wc3A1 PHE 241 HZ -1.46 0.02 -0.06 -0.04 7.32 5.77 2wc3A1 MET 242 H -0.10 0.60 -0.14 -0.55 8.47 8.29 2wc3A1 MET 242 HA -0.54 0.00 0.39 -0.75 4.52 3.62 2wc3A1 MET 242 HB2 -0.80 0.09 0.04 -0.04 2.15 1.43 2wc3A1 MET 242 HB3 -1.89 -0.09 -0.05 -0.04 2.03 -0.04 2wc3A1 MET 242 HG2 -0.14 0.22 -0.02 -0.04 2.63 2.65 2wc3A1 MET 242 HG3 -0.52 -0.05 -0.14 -0.04 2.56 1.82 2wc3A1 MET 242 HE3 -0.18 -0.02 -0.10 -0.04 2.10 1.76 2wc3A1 HIS 243 H -0.04 0.62 -0.25 -0.55 8.41 8.20 2wc3A1 HIS 243 HA 0.12 -0.01 0.60 -0.75 4.63 4.58 2wc3A1 HIS 243 HB2 0.24 -0.00 0.12 -0.04 3.26 3.58 2wc3A1 HIS 243 HB3 0.09 0.11 0.17 -0.04 3.20 3.53 2wc3A1 HIS 243 HD2 0.08 0.02 -0.09 -0.04 6.97 6.93 2wc3A1 HIS 243 HE1 -0.19 -0.01 -0.01 -0.04 7.75 7.50 2wc3A1 GLN 244 H -0.04 0.66 -0.06 -0.55 8.47 8.49 2wc3A1 GLN 244 HA -0.20 0.02 0.34 -0.75 4.36 3.77 2wc3A1 GLN 244 HB2 -0.02 0.07 0.11 -0.04 2.15 2.26 2wc3A1 GLN 244 HB3 0.01 -0.12 -0.05 -0.04 2.02 1.82 2wc3A1 GLN 244 HG2 0.06 0.01 0.01 -0.04 2.40 2.44 2wc3A1 GLN 244 HG3 0.11 0.15 0.06 -0.04 2.39 2.67 2wc3A1 GLN 244 HE21 0.09 -0.05 -0.01 -0.04 6.97 6.96 2wc3A1 GLN 244 HE22 0.12 0.10 -0.01 -0.04 7.69 7.85 2wc3A1 PHE 245 H -0.28 0.57 -0.22 -0.55 8.34 7.86 2wc3A1 PHE 245 HA -0.17 0.07 0.56 -0.75 4.62 4.32 2wc3A1 PHE 245 HB2 -0.91 -0.01 0.01 -0.04 3.15 2.19 2wc3A1 PHE 245 HB3 -0.77 0.01 0.08 -0.04 3.06 2.34 2wc3A1 PHE 245 HD2 -0.05 0.01 -0.02 -0.04 7.28 7.18 2wc3A1 PHE 245 HE2 0.15 -0.00 -0.05 -0.04 7.38 7.44 2wc3A1 PHE 245 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.19 2wc3A1 ASN 246 H -0.40 0.53 0.02 -0.55 8.53 8.13 2wc3A1 ASN 246 HA -1.78 0.00 0.37 -0.75 4.76 2.60 2wc3A1 ASN 246 HB2 -0.37 0.00 0.18 -0.04 2.88 2.65 2wc3A1 ASN 246 HB3 -0.51 0.00 -0.02 -0.04 2.79 2.21 2wc3A1 ASN 246 HD21 -0.08 0.00 -0.07 -0.04 7.03 6.84 2wc3A1 ASN 246 HD22 -0.40 -0.06 -0.07 -0.04 7.74 7.17 2wc3A1 ASN 247 H -0.32 0.36 -0.10 -0.55 8.53 7.92 2wc3A1 ASN 247 HA -0.12 0.25 0.74 -0.75 4.76 4.88 2wc3A1 ASN 247 HB2 -0.48 0.45 0.30 -0.04 2.88 3.11 2wc3A1 ASN 247 HB3 -0.42 -0.10 0.24 -0.04 2.79 2.47 2wc3A1 ASN 247 HD21 0.39 0.47 0.23 -0.04 7.03 8.08 2wc3A1 ASN 247 HD22 0.95 -0.01 0.14 -0.04 7.74 8.77 2wc3A1 TYR 248 H -0.14 0.12 0.17 -0.55 8.29 7.89 2wc3A1 TYR 248 HA -0.48 -0.02 0.36 -0.75 4.56 3.67 2wc3A1 TYR 248 HB2 -0.39 0.00 0.06 -0.04 3.06 2.69 2wc3A1 TYR 248 HB3 -0.02 0.01 0.14 -0.04 2.98 3.06 2wc3A1 TYR 248 HD2 0.07 -0.04 -0.13 -0.04 7.15 7.01 2wc3A1 TYR 248 HE2 0.29 0.04 -0.03 -0.04 6.85 7.10 2wc3A1 PRO 249 HA 0.03 -0.01 0.34 -0.51 4.44 4.29 2wc3A1 PRO 249 HB2 -0.15 0.13 0.07 -0.04 2.28 2.29 2wc3A1 PRO 249 HB3 0.11 0.00 0.06 -0.04 2.02 2.16 2wc3A1 PRO 249 HG2 -0.77 0.02 -0.14 -0.04 2.03 1.10 2wc3A1 PRO 249 HG3 -0.14 0.05 -0.03 -0.04 2.03 1.88 2wc3A1 PRO 249 HD2 -0.72 0.30 -0.34 -0.04 3.68 2.87 2wc3A1 PRO 249 HD3 -1.85 -0.02 -0.04 -0.04 3.65 1.70 2wc3A1 LEU 250 H -0.17 0.46 -0.18 -0.55 8.37 7.94 2wc3A1 LEU 250 HA -0.03 -0.02 0.49 -0.75 4.35 4.04 2wc3A1 LEU 250 HB2 -0.10 0.25 0.22 -0.04 1.64 1.98 2wc3A1 LEU 250 HB3 -0.40 -0.09 0.03 -0.04 1.64 1.15 2wc3A1 LEU 250 HG -0.66 -0.05 -0.11 -0.04 1.64 0.79 2wc3A1 LEU 250 HD13 0.14 -0.02 0.09 -0.04 0.93 1.10 2wc3A1 LEU 250 HD23 -0.05 -0.00 0.03 -0.04 0.89 0.83 2wc3A1 PHE 251 H -0.09 0.31 -0.23 -0.55 8.34 7.78 2wc3A1 PHE 251 HA -0.07 0.16 0.84 -0.75 4.62 4.80 2wc3A1 PHE 251 HB2 -0.57 0.05 0.07 -0.04 3.15 2.66 2wc3A1 PHE 251 HB3 -0.02 -0.00 0.02 -0.04 3.06 3.02 2wc3A1 PHE 251 HD2 -0.05 0.07 -0.03 -0.04 7.28 7.23 2wc3A1 PHE 251 HE2 0.09 0.03 -0.04 -0.04 7.38 7.41 2wc3A1 PHE 251 HZ -0.00 -0.00 -0.35 -0.04 7.32 6.92 2wc3A1 LEU 252 H -0.25 0.56 0.17 -0.55 8.37 8.30 2wc3A1 LEU 252 HA -0.18 0.11 0.57 -0.75 4.35 4.08 2wc3A1 LEU 252 HB2 -0.57 -0.04 -0.07 -0.04 1.64 0.91 2wc3A1 LEU 252 HB3 -0.59 0.08 -0.01 -0.04 1.64 1.08 2wc3A1 LEU 252 HG -0.48 -0.05 -0.00 -0.04 1.64 1.06 2wc3A1 LEU 252 HD13 -0.07 0.00 -0.05 -0.04 0.93 0.76 2wc3A1 LEU 252 HD23 0.11 0.02 -0.06 -0.04 0.89 0.92 2wc3A1 ASN 253 H -0.13 0.45 -0.07 -0.55 8.53 8.22 2wc3A1 ASN 253 HA 0.15 0.06 0.49 -0.75 4.76 4.69 2wc3A1 ASN 253 HB2 0.11 0.07 0.14 -0.04 2.88 3.16 2wc3A1 ASN 253 HB3 0.04 0.18 -0.00 -0.04 2.79 2.97 2wc3A1 ASN 253 HD21 0.12 -0.07 -0.17 -0.04 7.03 6.86 2wc3A1 ASN 253 HD22 0.09 0.26 -0.53 -0.04 7.74 7.52 2wc3A1 PRO 254 HA -0.13 -0.11 0.37 -0.51 4.44 4.06 2wc3A1 PRO 254 HB2 -0.13 0.13 0.05 -0.04 2.28 2.30 2wc3A1 PRO 254 HB3 -0.27 -0.07 -0.08 -0.04 2.02 1.56 2wc3A1 PRO 254 HG2 -0.33 0.15 0.18 -0.04 2.03 1.99 2wc3A1 PRO 254 HG3 -0.91 -0.14 -0.17 -0.04 2.03 0.77 2wc3A1 PRO 254 HD2 -0.13 -0.09 -0.48 -0.04 3.68 2.94 2wc3A1 PRO 254 HD3 -0.12 0.08 -0.01 -0.04 3.65 3.56 2wc3A1 ILE 255 H -0.10 0.53 -0.13 -0.55 8.25 8.00 2wc3A1 ILE 255 HA -0.09 0.11 0.23 -0.75 4.18 3.68 2wc3A1 ILE 255 HB -0.19 -0.06 0.17 -0.04 1.89 1.77 2wc3A1 ILE 255 HG12 0.02 0.20 0.06 -0.04 1.49 1.72 2wc3A1 ILE 255 HG13 -0.03 -0.08 0.05 -0.04 1.21 1.10 2wc3A1 ILE 255 HG23 -0.48 0.02 -0.13 -0.04 0.93 0.31 2wc3A1 ILE 255 HD13 -0.16 -0.06 -0.06 -0.04 0.88 0.56 2wc3A1 TYR 256 H -0.01 0.74 -0.06 -0.55 8.29 8.40 2wc3A1 TYR 256 HA 0.03 0.19 0.82 -0.75 4.56 4.84 2wc3A1 TYR 256 HB2 0.06 0.05 0.10 -0.04 3.06 3.22 2wc3A1 TYR 256 HB3 0.14 -0.01 0.08 -0.04 2.98 3.14 2wc3A1 TYR 256 HD2 -0.11 -0.03 0.05 -0.04 7.15 7.02 2wc3A1 TYR 256 HE2 0.00 -0.07 -0.01 -0.04 6.85 6.73 2wc3A1 ARG 257 H 0.08 0.30 -0.14 -0.55 8.46 8.14 2wc3A1 ARG 257 HA 0.11 0.19 0.98 -0.75 4.34 4.86 2wc3A1 ARG 257 HB2 0.14 0.10 0.09 -0.04 1.90 2.19 2wc3A1 ARG 257 HB3 0.11 -0.11 0.07 -0.04 1.80 1.82 2wc3A1 ARG 257 HG2 0.17 0.18 -0.23 -0.04 1.67 1.74 2wc3A1 ARG 257 HG3 0.31 -0.05 -0.33 -0.04 1.67 1.56 2wc3A1 ARG 257 HD2 0.23 -0.08 -0.04 -0.04 3.22 3.29 2wc3A1 ARG 257 HD3 0.11 -0.08 -0.02 -0.04 3.22 3.19 2wc3A1 GLY 258 H 0.01 0.50 0.17 -0.55 8.43 8.57 2wc3A1 GLY 258 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 2wc3A1 GLY 258 HA3 0.03 0.06 0.49 -0.51 4.01 4.08 2wc3A1 ASP 259 H 0.00 0.38 -0.19 -0.55 8.40 8.05 2wc3A1 ASP 259 HA 0.06 -0.01 0.36 -0.75 4.63 4.28 2wc3A1 ASP 259 HB2 0.08 0.15 -0.40 -0.04 2.71 2.49 2wc3A1 ASP 259 HB3 0.09 0.03 -0.21 -0.04 2.70 2.57 2wc3A1 TYR 260 H 0.19 0.04 0.05 -0.55 8.29 8.02 2wc3A1 TYR 260 HA 0.00 0.22 0.50 -0.75 4.56 4.53 2wc3A1 TYR 260 HB2 -0.07 -0.08 0.01 -0.04 3.06 2.88 2wc3A1 TYR 260 HB3 -0.03 0.02 0.07 -0.04 2.98 2.99 2wc3A1 TYR 260 HD2 -0.23 0.06 0.07 -0.04 7.15 7.00 2wc3A1 TYR 260 HE2 -0.20 -0.02 -0.04 -0.04 6.85 6.55 2wc3A1 PRO 261 HA 0.11 0.14 0.42 -0.51 4.44 4.60 2wc3A1 PRO 261 HB2 0.08 -0.23 -0.08 -0.04 2.28 2.01 2wc3A1 PRO 261 HB3 0.09 0.06 0.06 -0.04 2.02 2.18 2wc3A1 PRO 261 HG2 0.05 0.18 -0.10 -0.04 2.03 2.11 2wc3A1 PRO 261 HG3 0.06 0.19 -0.17 -0.04 2.03 2.08 2wc3A1 PRO 261 HD2 0.20 -0.00 0.18 -0.04 3.68 4.02 2wc3A1 PRO 261 HD3 0.13 0.34 0.27 -0.04 3.65 4.35 2wc3A1 GLU 262 H 0.09 0.21 0.13 -0.55 8.60 8.49 2wc3A1 GLU 262 HA 0.07 0.11 0.31 -0.75 4.29 4.03 2wc3A1 GLU 262 HB2 0.06 0.11 0.12 -0.04 2.09 2.33 2wc3A1 GLU 262 HB3 0.07 -0.04 0.15 -0.04 1.99 2.13 2wc3A1 GLU 262 HG2 0.05 -0.03 -0.25 -0.04 2.34 2.07 2wc3A1 GLU 262 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 2wc3A1 LEU 263 H 0.10 0.13 -0.11 -0.55 8.37 7.94 2wc3A1 LEU 263 HA 0.10 0.11 0.40 -0.75 4.35 4.21 2wc3A1 LEU 263 HB2 0.19 0.02 -0.04 -0.04 1.64 1.76 2wc3A1 LEU 263 HB3 0.25 0.04 0.01 -0.04 1.64 1.90 2wc3A1 LEU 263 HG 0.10 -0.05 -0.01 -0.04 1.64 1.63 2wc3A1 LEU 263 HD13 0.12 0.02 -0.13 -0.04 0.93 0.90 2wc3A1 LEU 263 HD23 0.06 0.02 -0.09 -0.04 0.89 0.84 2wc3A1 VAL 264 H 0.11 0.14 -0.48 -0.55 8.24 7.46 2wc3A1 VAL 264 HA 0.20 0.09 0.56 -0.75 4.13 4.23 2wc3A1 VAL 264 HB 0.10 0.15 0.03 -0.04 2.12 2.36 2wc3A1 VAL 264 HG13 0.06 0.00 -0.10 -0.04 0.97 0.89 2wc3A1 VAL 264 HG23 0.09 0.00 -0.16 -0.04 0.95 0.84 2wc3A1 LEU 265 H 0.05 0.62 -0.11 -0.55 8.37 8.39 2wc3A1 LEU 265 HA -0.14 -0.03 0.41 -0.75 4.35 3.84 2wc3A1 LEU 265 HB2 0.04 0.11 0.07 -0.04 1.64 1.81 2wc3A1 LEU 265 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 2wc3A1 LEU 265 HG 0.10 0.11 -0.16 -0.04 1.64 1.64 2wc3A1 LEU 265 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 2wc3A1 LEU 265 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.70 2wc3A1 GLU 266 H 0.03 0.50 -0.21 -0.55 8.60 8.37 2wc3A1 GLU 266 HA -0.04 0.02 0.28 -0.75 4.29 3.79 2wc3A1 GLU 266 HB2 0.04 0.05 0.10 -0.04 2.09 2.25 2wc3A1 GLU 266 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.90 2wc3A1 GLU 266 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 2wc3A1 GLU 266 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 2wc3A1 PHE 267 H 0.09 0.26 -0.51 -0.55 8.34 7.63 2wc3A1 PHE 267 HA -0.16 0.08 0.53 -0.75 4.62 4.31 2wc3A1 PHE 267 HB2 -0.14 -0.02 0.08 -0.04 3.15 3.02 2wc3A1 PHE 267 HB3 -0.01 0.05 0.19 -0.04 3.06 3.26 2wc3A1 PHE 267 HD2 -0.18 -0.00 -0.01 -0.04 7.28 7.05 2wc3A1 PHE 267 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.30 2wc3A1 PHE 267 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 2wc3A1 ALA 268 H -0.24 0.64 0.02 -0.55 8.40 8.27 2wc3A1 ALA 268 HA -0.95 0.22 0.92 -0.75 4.34 3.77 2wc3A1 ALA 268 HB3 -1.17 0.00 -0.01 -0.04 1.41 0.19 2wc3A1 ARG 269 H -0.35 0.57 0.02 -0.55 8.46 8.15 2wc3A1 ARG 269 HA -0.31 0.00 0.36 -0.75 4.34 3.63 2wc3A1 ARG 269 HB2 -0.13 0.00 0.15 -0.04 1.90 1.88 2wc3A1 ARG 269 HB3 -0.19 0.00 0.08 -0.04 1.80 1.66 2wc3A1 ARG 269 HG2 -0.09 0.02 -0.18 -0.04 1.67 1.38 2wc3A1 ARG 269 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 2wc3A1 ARG 269 HD2 -0.05 0.00 -0.03 -0.04 3.22 3.10 2wc3A1 ARG 269 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 2wc3A1 GLU 270 H -0.54 0.17 -0.25 -0.55 8.60 7.43 2wc3A1 GLU 270 HA -0.24 0.09 0.32 -0.75 4.29 3.71 2wc3A1 TYR 271 H -0.72 0.38 -0.49 -0.55 8.29 6.91 2wc3A1 TYR 271 HA -0.56 0.09 0.63 -0.75 4.56 3.97 2wc3A1 TYR 271 HB2 -0.77 0.07 0.02 -0.04 3.06 2.34 2wc3A1 TYR 271 HB3 -0.35 -0.03 0.02 -0.04 2.98 2.58 2wc3A1 TYR 271 HD2 -1.48 0.01 -0.09 -0.04 7.15 5.56 2wc3A1 TYR 271 HE2 -0.78 0.05 -0.04 -0.04 6.85 6.03 2wc3A1 LEU 272 H -0.28 0.27 -0.08 -0.55 8.37 7.73 2wc3A1 LEU 272 HA -0.08 0.05 0.53 -0.75 4.35 4.09 2wc3A1 LEU 272 HB2 -0.28 0.10 0.09 -0.04 1.64 1.50 2wc3A1 LEU 272 HB3 -0.32 -0.02 0.05 -0.04 1.64 1.32 2wc3A1 LEU 272 HG -0.47 0.05 -0.02 -0.04 1.64 1.15 2wc3A1 LEU 272 HD13 -0.86 -0.04 -0.08 -0.04 0.93 -0.09 2wc3A1 LEU 272 HD23 -0.32 -0.01 -0.00 -0.04 0.89 0.52 2wc3A1 PRO 273 HA 0.03 0.10 0.45 -0.51 4.44 4.52 2wc3A1 PRO 273 HB2 0.01 -0.09 -0.08 -0.04 2.28 2.08 2wc3A1 PRO 273 HB3 0.03 0.02 0.10 -0.04 2.02 2.14 2wc3A1 PRO 273 HG2 -0.01 0.02 0.08 -0.04 2.03 2.09 2wc3A1 PRO 273 HG3 0.04 0.08 0.12 -0.04 2.03 2.23 2wc3A1 PRO 273 HD2 -0.24 0.04 0.17 -0.04 3.68 3.60 2wc3A1 PRO 273 HD3 -0.04 0.17 0.17 -0.04 3.65 3.91 2wc3A1 GLU 274 H 0.02 0.11 0.15 -0.55 8.60 8.34 2wc3A1 GLU 274 HA 0.02 0.16 0.30 -0.75 4.29 4.02 2wc3A1 GLU 274 HB2 0.01 0.06 0.15 -0.04 2.09 2.26 2wc3A1 GLU 274 HB3 0.01 -0.08 0.17 -0.04 1.99 2.04 2wc3A1 GLU 274 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 2wc3A1 GLU 274 HG3 -0.01 -0.01 -0.17 -0.04 2.34 2.11 2wc3A1 ASN 275 H 0.00 0.07 -0.20 -0.55 8.53 7.86 2wc3A1 ASN 275 HA -0.11 0.22 0.69 -0.75 4.76 4.81 2wc3A1 ASN 275 HB2 -0.01 0.01 0.09 -0.04 2.88 2.92 2wc3A1 ASN 275 HB3 -0.05 -0.00 0.16 -0.04 2.79 2.86 2wc3A1 ASN 275 HD21 -0.03 0.03 -0.08 -0.04 7.03 6.92 2wc3A1 ASN 275 HD22 -0.05 0.06 -0.09 -0.04 7.74 7.62 2wc3A1 TYR 276 H 0.02 0.56 -0.35 -0.55 8.29 7.97 2wc3A1 TYR 276 HA -0.13 0.02 0.23 -0.75 4.56 3.92 2wc3A1 TYR 276 HB2 -0.81 -0.02 0.06 -0.04 3.06 2.24 2wc3A1 TYR 276 HB3 -0.29 0.20 0.06 -0.04 2.98 2.91 2wc3A1 TYR 276 HD2 0.06 0.15 -0.16 -0.04 7.15 7.15 2wc3A1 TYR 276 HE2 0.06 0.02 0.00 -0.04 6.85 6.89 2wc3A1 LYS 277 H -0.98 0.14 -0.27 -0.55 8.42 6.75 2wc3A1 LYS 277 HA -0.15 0.09 0.33 -0.75 4.32 3.83 2wc3A1 LYS 277 HB2 -0.83 -0.01 0.10 -0.04 1.87 1.09 2wc3A1 LYS 277 HB3 -0.29 0.02 -0.01 -0.04 1.79 1.48 2wc3A1 LYS 277 HG2 -0.09 0.01 0.10 -0.04 1.46 1.44 2wc3A1 LYS 277 HG3 -0.07 0.08 0.13 -0.04 1.46 1.56 2wc3A1 LYS 277 HD2 -0.17 -0.05 0.03 -0.04 1.69 1.46 2wc3A1 LYS 277 HD3 -0.08 -0.00 0.02 -0.04 1.68 1.57 2wc3A1 LYS 277 HE2 0.08 -0.04 0.06 -0.04 2.99 3.05 2wc3A1 LYS 277 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2wc3A1 ASP 278 H -0.10 0.44 -0.37 -0.55 8.40 7.83 2wc3A1 ASP 278 HA -0.03 0.07 0.56 -0.75 4.63 4.48 2wc3A1 ASP 278 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 2wc3A1 ASP 278 HB3 -0.00 -0.03 0.09 -0.04 2.70 2.72 2wc3A1 ASP 279 H 0.12 0.69 -0.18 -0.55 8.40 8.47 2wc3A1 ASP 279 HA 0.05 0.10 0.68 -0.75 4.63 4.71 2wc3A1 ASP 279 HB2 0.31 0.13 0.10 -0.04 2.71 3.21 2wc3A1 ASP 279 HB3 0.03 -0.07 0.11 -0.04 2.70 2.73 2wc3A1 MET 280 H 0.06 0.37 -0.26 -0.55 8.47 8.09 2wc3A1 MET 280 HA 0.03 0.00 0.23 -0.75 4.52 4.03 2wc3A1 MET 280 HB2 0.02 0.12 0.16 -0.04 2.15 2.41 2wc3A1 MET 280 HB3 0.02 0.03 0.01 -0.04 2.03 2.05 2wc3A1 MET 280 HG2 0.17 -0.10 -0.04 -0.04 2.63 2.61 2wc3A1 MET 280 HG3 0.10 0.22 -0.04 -0.04 2.56 2.80 2wc3A1 MET 280 HE3 -0.11 -0.03 -0.14 -0.04 2.10 1.78 2wc3A1 SER 281 H 0.01 0.19 -0.16 -0.55 8.46 7.95 2wc3A1 SER 281 HA 0.01 0.16 0.43 -0.75 4.49 4.34 2wc3A1 SER 281 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 2wc3A1 SER 281 HB3 0.00 -0.00 0.10 -0.04 3.93 3.99 2wc3A1 GLU 282 H 0.01 0.14 -0.29 -0.55 8.60 7.91 2wc3A1 GLU 282 HA -0.00 0.08 0.42 -0.75 4.29 4.04 2wc3A1 GLU 282 HB2 0.00 0.11 0.10 -0.04 2.09 2.27 2wc3A1 GLU 282 HB3 -0.00 -0.03 -0.03 -0.04 1.99 1.89 2wc3A1 GLU 282 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 2wc3A1 GLU 282 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 2wc3A1 ILE 283 H 0.00 0.30 -0.22 -0.55 8.25 7.77 2wc3A1 ILE 283 HA 0.02 -0.03 0.34 -0.75 4.18 3.75 2wc3A1 ILE 283 HB -0.01 0.07 0.02 -0.04 1.89 1.93 2wc3A1 ILE 283 HG12 -0.02 -0.07 -0.30 -0.04 1.49 1.06 2wc3A1 ILE 283 HG13 -0.03 0.06 -0.06 -0.04 1.21 1.13 2wc3A1 ILE 283 HG23 -0.02 0.00 -0.25 -0.04 0.93 0.62 2wc3A1 ILE 283 HD13 -0.12 -0.04 -0.17 -0.04 0.88 0.51 2wc3A1 GLN 284 H -0.01 0.31 -0.49 -0.55 8.47 7.73 2wc3A1 GLN 284 HA -0.05 0.18 0.48 -0.75 4.36 4.22 2wc3A1 GLN 284 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 2wc3A1 GLN 284 HB3 -0.02 0.04 0.15 -0.04 2.02 2.15 2wc3A1 GLN 284 HG2 -0.02 0.14 -0.03 -0.04 2.40 2.45 2wc3A1 GLN 284 HG3 -0.01 0.27 0.06 -0.04 2.39 2.67 2wc3A1 GLN 284 HE21 0.03 -0.05 -0.23 -0.04 6.97 6.69 2wc3A1 GLN 284 HE22 0.03 0.13 -0.29 -0.04 7.69 7.52 2wc3A1 GLU 285 H -0.02 0.29 -0.68 -0.55 8.60 7.65 2wc3A1 GLU 285 HA -0.03 -0.08 0.51 -0.75 4.29 3.93 2wc3A1 GLU 285 HB2 -0.04 0.07 0.15 -0.04 2.09 2.22 2wc3A1 GLU 285 HB3 -0.07 -0.07 0.10 -0.04 1.99 1.91 2wc3A1 GLU 285 HG2 -0.08 -0.09 -0.03 -0.04 2.34 2.10 2wc3A1 GLU 285 HG3 -0.06 0.17 -0.24 -0.04 2.34 2.18 2wc3A1 LYS 286 H -0.02 0.00 0.21 -0.55 8.42 8.06 2wc3A1 LYS 286 HA -0.05 0.08 0.43 -0.75 4.32 4.03 2wc3A1 LYS 286 HB2 0.01 0.01 0.19 -0.04 1.87 2.03 2wc3A1 LYS 286 HB3 0.00 -0.09 0.16 -0.04 1.79 1.82 2wc3A1 LYS 286 HG2 0.02 0.06 -0.21 -0.04 1.46 1.29 2wc3A1 LYS 286 HG3 0.04 0.04 0.10 -0.04 1.46 1.60 2wc3A1 LYS 286 HD2 0.04 0.00 0.04 -0.04 1.69 1.73 2wc3A1 LYS 286 HD3 0.02 -0.06 0.04 -0.04 1.68 1.64 2wc3A1 LYS 286 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 2wc3A1 LYS 286 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 2wc3A1 ILE 287 H -0.06 0.14 0.24 -0.55 8.25 8.02 2wc3A1 ILE 287 HA -0.07 0.14 0.90 -0.75 4.18 4.40 2wc3A1 ILE 287 HB -0.11 -0.06 0.24 -0.04 1.89 1.92 2wc3A1 ILE 287 HG12 -0.15 0.07 0.07 -0.04 1.49 1.44 2wc3A1 ILE 287 HG13 0.02 -0.00 -0.21 -0.04 1.21 0.98 2wc3A1 ILE 287 HG23 0.05 0.04 -0.05 -0.04 0.93 0.93 2wc3A1 ILE 287 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.79 2wc3A1 ASP 288 H -0.11 0.57 0.41 -0.55 8.40 8.72 2wc3A1 ASP 288 HA 0.09 0.20 0.85 -0.75 4.63 5.02 2wc3A1 ASP 288 HB2 0.13 -0.09 0.11 -0.04 2.71 2.82 2wc3A1 ASP 288 HB3 0.20 0.02 0.06 -0.04 2.70 2.94 2wc3A1 PHE 289 H -0.23 0.20 0.20 -0.55 8.34 7.95 2wc3A1 PHE 289 HA 0.14 0.25 0.51 -0.75 4.62 4.76 2wc3A1 PHE 289 HB2 0.30 -0.01 -0.24 -0.04 3.15 3.16 2wc3A1 PHE 289 HB3 0.22 0.15 -0.31 -0.04 3.06 3.07 2wc3A1 PHE 289 HD2 0.16 0.05 -0.58 -0.04 7.28 6.86 2wc3A1 PHE 289 HE2 -0.06 -0.02 -0.36 -0.04 7.38 6.90 2wc3A1 PHE 289 HZ -0.10 0.03 -0.35 -0.04 7.32 6.87 2wc3A1 VAL 290 H 0.34 0.64 0.29 -0.55 8.24 8.96 2wc3A1 VAL 290 HA 0.13 0.12 1.01 -0.75 4.13 4.62 2wc3A1 VAL 290 HB 0.17 0.07 0.20 -0.04 2.12 2.52 2wc3A1 VAL 290 HG13 0.27 -0.03 -0.13 -0.04 0.97 1.04 2wc3A1 VAL 290 HG23 0.21 0.01 -0.07 -0.04 0.95 1.06 2wc3A1 GLY 291 H 0.06 0.77 0.45 -0.55 8.43 9.17 2wc3A1 GLY 291 HA2 0.27 0.21 0.99 -0.51 4.01 4.97 2wc3A1 GLY 291 HA3 0.16 -0.08 0.30 -0.51 4.01 3.88 2wc3A1 LEU 292 H 0.19 0.81 0.39 -0.55 8.37 9.21 2wc3A1 LEU 292 HA 0.23 0.17 1.07 -0.75 4.35 5.06 2wc3A1 LEU 292 HB2 0.18 0.03 0.14 -0.04 1.64 1.95 2wc3A1 LEU 292 HB3 0.24 0.03 -0.02 -0.04 1.64 1.85 2wc3A1 LEU 292 HG 0.15 0.05 -0.13 -0.04 1.64 1.67 2wc3A1 LEU 292 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.90 2wc3A1 LEU 292 HD23 0.30 0.02 -0.08 -0.04 0.89 1.08 2wc3A1 ASN 293 H 0.17 0.69 0.32 -0.55 8.53 9.16 2wc3A1 ASN 293 HA 0.10 0.12 0.96 -0.75 4.76 5.19 2wc3A1 ASN 293 HB2 0.15 -0.06 0.07 -0.04 2.88 3.00 2wc3A1 ASN 293 HB3 0.20 0.01 -0.01 -0.04 2.79 2.94 2wc3A1 ASN 293 HD21 -0.04 -0.00 -0.23 -0.04 7.03 6.72 2wc3A1 ASN 293 HD22 0.03 -0.04 -0.18 -0.04 7.74 7.50 2wc3A1 TYR 294 H -0.00 0.67 0.32 -0.55 8.29 8.72 2wc3A1 TYR 294 HA 0.13 0.19 0.77 -0.75 4.56 4.89 2wc3A1 TYR 294 HB2 0.15 0.09 -0.16 -0.04 3.06 3.09 2wc3A1 TYR 294 HB3 0.11 0.02 0.02 -0.04 2.98 3.10 2wc3A1 TYR 294 HD2 0.18 0.07 -0.23 -0.04 7.15 7.14 2wc3A1 TYR 294 HE2 0.29 -0.03 -0.21 -0.04 6.85 6.86 2wc3A1 TYR 295 H -0.55 0.07 0.25 -0.55 8.29 7.52 2wc3A1 TYR 295 HA 0.09 0.26 1.13 -0.75 4.56 5.28 2wc3A1 TYR 295 HB2 -0.26 -0.02 0.02 -0.04 3.06 2.76 2wc3A1 TYR 295 HB3 0.22 0.00 0.00 -0.04 2.98 3.17 2wc3A1 TYR 295 HD2 0.19 0.06 -0.13 -0.04 7.15 7.24 2wc3A1 TYR 295 HE2 0.07 -0.01 -0.22 -0.04 6.85 6.65 2wc3A1 SER 296 H -0.71 0.08 0.29 -0.55 8.46 7.57 2wc3A1 SER 296 HA 0.01 0.00 0.98 -0.75 4.49 4.72 2wc3A1 SER 296 HB2 0.11 0.00 -0.40 -0.04 3.95 3.62 2wc3A1 SER 296 HB3 -0.22 0.00 -0.07 -0.04 3.93 3.59 2wc3A1 GLY 297 H -0.08 0.36 0.21 -0.55 8.43 8.38 2wc3A1 GLY 297 HA2 -0.08 0.10 0.94 -0.51 4.01 4.47 2wc3A1 GLY 297 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 2wc3A1 HIS 298 H -0.23 0.87 0.29 -0.55 8.41 8.79 2wc3A1 HIS 298 HA -0.00 0.11 0.81 -0.75 4.63 4.79 2wc3A1 HIS 298 HB2 -0.10 -0.04 -0.09 -0.04 3.26 2.99 2wc3A1 HIS 298 HB3 -0.15 0.06 -0.08 -0.04 3.20 3.00 2wc3A1 HIS 298 HD2 -0.47 -0.07 -0.29 -0.04 6.97 6.10 2wc3A1 HIS 298 HE1 -0.06 -0.01 -0.09 -0.04 7.75 7.54 2wc3A1 LEU 299 H 0.04 0.19 0.16 -0.55 8.37 8.21 2wc3A1 LEU 299 HA -0.08 0.25 0.87 -0.75 4.35 4.64 2wc3A1 LEU 299 HB2 -0.02 -0.06 0.03 -0.04 1.64 1.55 2wc3A1 LEU 299 HB3 0.02 0.20 0.16 -0.04 1.64 1.98 2wc3A1 LEU 299 HG -0.02 -0.02 -0.19 -0.04 1.64 1.37 2wc3A1 LEU 299 HD13 -0.04 0.02 -0.29 -0.04 0.93 0.58 2wc3A1 LEU 299 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2wc3A1 VAL 300 H -0.07 0.77 0.40 -0.55 8.24 8.79 2wc3A1 VAL 300 HA -0.12 0.28 1.01 -0.75 4.13 4.54 2wc3A1 VAL 300 HB -0.13 0.02 -0.09 -0.04 2.12 1.88 2wc3A1 VAL 300 HG13 -0.12 -0.00 -0.38 -0.04 0.97 0.43 2wc3A1 VAL 300 HG23 -0.51 0.00 -0.30 -0.04 0.95 0.10 2wc3A1 LYS 301 H -0.02 0.63 0.28 -0.55 8.42 8.76 2wc3A1 LYS 301 HA 0.03 0.01 0.82 -0.75 4.32 4.43 2wc3A1 LYS 301 HB2 0.06 -0.01 0.09 -0.04 1.87 1.97 2wc3A1 LYS 301 HB3 0.02 -0.02 -0.11 -0.04 1.79 1.64 2wc3A1 LYS 301 HG2 0.03 0.06 -0.09 -0.04 1.46 1.42 2wc3A1 LYS 301 HG3 0.04 0.02 -0.38 -0.04 1.46 1.09 2wc3A1 LYS 301 HD2 0.04 -0.01 -0.10 -0.04 1.69 1.58 2wc3A1 LYS 301 HD3 0.05 0.01 -0.06 -0.04 1.68 1.63 2wc3A1 LYS 301 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.88 2wc3A1 LYS 301 HE3 0.04 0.00 -0.14 -0.04 2.99 2.85 2wc3A1 PHE 302 H 0.17 0.01 0.09 -0.55 8.34 8.05 2wc3A1 PHE 302 HA -0.04 0.30 0.76 -0.75 4.62 4.89 2wc3A1 PHE 302 HB2 -0.03 0.17 0.03 -0.04 3.15 3.27 2wc3A1 PHE 302 HB3 -0.02 -0.14 0.01 -0.04 3.06 2.86 2wc3A1 PHE 302 HD2 -0.04 -0.02 -0.17 -0.04 7.28 7.01 2wc3A1 PHE 302 HE2 -0.04 -0.00 -0.05 -0.04 7.38 7.25 2wc3A1 PHE 302 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 2wc3A1 ASP 303 H -0.58 0.60 -0.07 -0.55 8.40 7.80 2wc3A1 ASP 303 HA -0.04 0.17 0.71 -0.75 4.63 4.70 2wc3A1 ASP 303 HB2 -0.03 0.07 -0.26 -0.04 2.71 2.46 2wc3A1 ASP 303 HB3 -0.10 -0.03 -0.18 -0.04 2.70 2.35 2wc3A1 PRO 304 HA -0.26 0.13 0.35 -0.51 4.44 4.14 2wc3A1 PRO 304 HB2 0.04 0.07 0.01 -0.04 2.28 2.35 2wc3A1 PRO 304 HB3 0.19 0.03 0.08 -0.04 2.02 2.27 2wc3A1 PRO 304 HG2 0.03 0.05 0.02 -0.04 2.03 2.09 2wc3A1 PRO 304 HG3 0.12 0.06 0.04 -0.04 2.03 2.21 2wc3A1 PRO 304 HD2 0.02 0.10 0.15 -0.04 3.68 3.90 2wc3A1 PRO 304 HD3 0.17 0.18 0.07 -0.04 3.65 4.03 2wc3A1 ASP 305 H -0.06 0.07 -0.35 -0.55 8.40 7.52 2wc3A1 ASP 305 HA -0.02 0.17 0.54 -0.75 4.63 4.57 2wc3A1 ASP 305 HB2 -0.02 -0.02 -0.05 -0.04 2.71 2.58 2wc3A1 ASP 305 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 2wc3A1 ALA 306 H -0.12 0.37 -0.54 -0.55 8.40 7.56 2wc3A1 ALA 306 HA -0.03 0.23 0.74 -0.75 4.34 4.53 2wc3A1 ALA 306 HB3 -0.05 0.01 -0.15 -0.04 1.41 1.17 2wc3A1 LYS 309 HA -0.26 -0.09 0.51 -0.75 4.32 3.73 2wc3A1 LYS 309 HB2 -0.40 -0.04 0.12 -0.04 1.87 1.51 2wc3A1 LYS 309 HB3 -0.68 -0.07 0.09 -0.04 1.79 1.09 2wc3A1 LYS 309 HG2 -0.17 0.03 0.02 -0.04 1.46 1.30 2wc3A1 LYS 309 HG3 -0.12 -0.01 0.02 -0.04 1.46 1.30 2wc3A1 LYS 309 HD2 -0.19 -0.01 0.06 -0.04 1.69 1.51 2wc3A1 LYS 309 HD3 -0.08 0.02 -0.17 -0.04 1.68 1.41 2wc3A1 LYS 309 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2wc3A1 LYS 309 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 2wc3A1 VAL 310 H -0.10 0.33 -0.15 -0.55 8.24 7.76 2wc3A1 VAL 310 HA -0.12 0.15 0.99 -0.75 4.13 4.40 2wc3A1 VAL 310 HB 0.06 -0.00 -0.04 -0.04 2.12 2.09 2wc3A1 VAL 310 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.62 2wc3A1 VAL 310 HG23 -0.06 -0.01 -0.26 -0.04 0.95 0.58 2wc3A1 SER 311 H -0.00 0.57 0.24 -0.55 8.46 8.73 2wc3A1 SER 311 HA 0.17 0.20 0.97 -0.75 4.49 5.07 2wc3A1 SER 311 HB2 0.08 0.12 0.04 -0.04 3.95 4.15 2wc3A1 SER 311 HB3 0.03 0.00 -0.08 -0.04 3.93 3.84 2wc3A1 PHE 312 H 0.50 0.13 0.12 -0.55 8.34 8.54 2wc3A1 PHE 312 HA 0.05 0.21 0.86 -0.75 4.62 4.99 2wc3A1 PHE 312 HB2 0.04 -0.01 0.09 -0.04 3.15 3.23 2wc3A1 PHE 312 HB3 0.09 0.01 -0.00 -0.04 3.06 3.12 2wc3A1 PHE 312 HD2 0.05 -0.06 -0.09 -0.04 7.28 7.14 2wc3A1 PHE 312 HE2 -0.39 0.00 -0.12 -0.04 7.38 6.83 2wc3A1 PHE 312 HZ -0.05 -0.02 -0.11 -0.04 7.32 7.10 2wc3A1 VAL 313 H 0.10 0.69 0.23 -0.55 8.24 8.71 2wc3A1 VAL 313 HA 0.10 0.15 0.92 -0.75 4.13 4.54 2wc3A1 VAL 313 HB 0.04 -0.04 -0.02 -0.04 2.12 2.05 2wc3A1 VAL 313 HG13 0.05 0.03 -0.17 -0.04 0.97 0.84 2wc3A1 VAL 313 HG23 0.04 0.01 -0.26 -0.04 0.95 0.70 2wc3A1 GLU 314 H 0.10 0.13 0.06 -0.55 8.60 8.34 2wc3A1 GLU 314 HA 0.12 -0.00 0.36 -0.75 4.29 4.02 2wc3A1 GLU 314 HB2 0.08 -0.02 0.14 -0.04 2.09 2.24 2wc3A1 GLU 314 HB3 0.07 0.06 -0.06 -0.04 1.99 2.02 2wc3A1 GLU 314 HG2 0.12 0.01 0.07 -0.04 2.34 2.50 2wc3A1 GLU 314 HG3 0.10 -0.01 0.03 -0.04 2.34 2.42 2wc3A1 ARG 315 H 0.08 0.10 0.24 -0.55 8.46 8.33 2wc3A1 ARG 315 HA 0.05 0.21 0.94 -0.75 4.34 4.79 2wc3A1 ARG 315 HB2 0.05 -0.05 0.07 -0.04 1.90 1.93 2wc3A1 ARG 315 HB3 0.04 0.02 -0.05 -0.04 1.80 1.77 2wc3A1 ARG 315 HG2 0.03 0.04 -0.02 -0.04 1.67 1.68 2wc3A1 ARG 315 HG3 0.04 0.11 -0.10 -0.04 1.67 1.68 2wc3A1 ARG 315 HD2 0.01 0.01 -0.07 -0.04 3.22 3.14 2wc3A1 ARG 315 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.13 2wc3A1 ASP 316 H 0.04 0.17 0.06 -0.55 8.40 8.12 2wc3A1 ASP 316 HA 0.05 0.13 0.62 -0.75 4.63 4.67 2wc3A1 ASP 316 HB2 0.03 -0.01 0.20 -0.04 2.71 2.89 2wc3A1 ASP 316 HB3 0.04 0.02 0.15 -0.04 2.70 2.86 2wc3A1 LEU 317 H 0.06 0.49 -0.07 -0.55 8.37 8.31 2wc3A1 LEU 317 HA 0.06 0.18 0.81 -0.75 4.35 4.65 2wc3A1 LEU 317 HB2 0.06 -0.09 -0.14 -0.04 1.64 1.43 2wc3A1 LEU 317 HB3 0.08 0.09 -0.09 -0.04 1.64 1.69 2wc3A1 LEU 317 HG 0.06 0.07 0.01 -0.04 1.64 1.75 2wc3A1 LEU 317 HD13 0.04 0.01 -0.05 -0.04 0.93 0.88 2wc3A1 LEU 317 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.75 2wc3A1 PRO 318 HA 0.09 0.05 0.44 -0.51 4.44 4.52 2wc3A1 PRO 318 HB2 0.14 -0.01 0.09 -0.04 2.28 2.46 2wc3A1 PRO 318 HB3 0.12 0.03 0.11 -0.04 2.02 2.23 2wc3A1 PRO 318 HG2 0.07 0.05 0.11 -0.04 2.03 2.21 2wc3A1 PRO 318 HG3 0.07 0.05 0.08 -0.04 2.03 2.18 2wc3A1 PRO 318 HD2 0.08 0.14 0.25 -0.04 3.68 4.10 2wc3A1 PRO 318 HD3 0.06 0.16 0.23 -0.04 3.65 4.06 2wc3A1 LYS 319 H 0.12 0.17 0.23 -0.55 8.42 8.39 2wc3A1 LYS 319 HA 0.15 0.27 0.85 -0.75 4.32 4.83 2wc3A1 LYS 319 HB2 0.07 -0.03 0.04 -0.04 1.87 1.91 2wc3A1 LYS 319 HB3 0.05 -0.03 -0.06 -0.04 1.79 1.70 2wc3A1 LYS 319 HG2 0.13 0.10 -0.47 -0.04 1.46 1.18 2wc3A1 LYS 319 HG3 0.11 0.06 -0.45 -0.04 1.46 1.14 2wc3A1 LYS 319 HD2 0.07 -0.04 -0.01 -0.04 1.69 1.67 2wc3A1 LYS 319 HD3 0.08 -0.02 -0.00 -0.04 1.68 1.70 2wc3A1 LYS 319 HE2 0.10 -0.08 0.03 -0.04 2.99 3.01 2wc3A1 LYS 319 HE3 0.08 0.15 0.09 -0.04 2.99 3.28 2wc3A1 THR 320 H 0.03 0.44 0.20 -0.55 8.28 8.41 2wc3A1 THR 320 HA -0.37 0.20 0.93 -0.75 4.39 4.39 2wc3A1 THR 320 HB -0.82 0.21 0.36 -0.04 4.32 4.03 2wc3A1 THR 320 HG23 -0.25 0.05 0.07 -0.04 1.22 1.05 2wc3A1 ALA 321 H -0.57 0.62 0.35 -0.55 8.40 8.25 2wc3A1 ALA 321 HA -0.14 0.13 0.48 -0.75 4.34 4.05 2wc3A1 ALA 321 HB3 -0.21 -0.03 -0.04 -0.04 1.41 1.10 2wc3A1 MET 322 H -0.58 -0.01 -0.29 -0.55 8.47 7.04 2wc3A1 MET 322 HA -0.41 0.21 0.70 -0.75 4.52 4.27 2wc3A1 MET 322 HB2 -1.99 -0.14 -0.04 -0.04 2.15 -0.07 2wc3A1 MET 322 HB3 -1.56 0.07 0.06 -0.04 2.03 0.57 2wc3A1 MET 322 HG2 -1.05 -0.11 0.03 -0.04 2.63 1.47 2wc3A1 MET 322 HG3 -2.60 0.03 -0.02 -0.04 2.56 -0.08 2wc3A1 MET 322 HE3 -0.11 0.01 -0.03 -0.04 2.10 1.93 2wc3A1 GLY 323 H -0.19 0.65 -0.29 -0.55 8.43 8.05 2wc3A1 GLY 323 HA2 0.02 0.07 0.27 -0.51 4.01 3.86 2wc3A1 GLY 323 HA3 0.04 0.13 0.62 -0.51 4.01 4.29 2wc3A1 TRP 324 H -0.11 -0.10 -0.23 -0.55 7.97 6.99 2wc3A1 TRP 324 HA 0.09 0.18 0.72 -0.75 4.62 4.85 2wc3A1 TRP 324 HB2 0.08 -0.07 0.02 -0.04 3.23 3.22 2wc3A1 TRP 324 HB3 0.09 0.03 -0.05 -0.04 3.23 3.25 2wc3A1 TRP 324 HD1 0.10 0.12 -0.37 -0.04 7.22 7.03 2wc3A1 TRP 324 HE1 0.07 0.07 -0.08 -0.04 10.20 10.22 2wc3A1 TRP 324 HE3 0.16 0.06 -0.04 -0.04 7.59 7.72 2wc3A1 TRP 324 HZ2 0.06 0.03 -0.06 -0.04 7.44 7.44 2wc3A1 TRP 324 HZ3 -0.12 0.02 -0.09 -0.04 7.13 6.91 2wc3A1 TRP 324 HH2 -0.10 -0.01 -0.09 -0.04 7.19 6.95 2wc3A1 GLU 325 H 0.17 0.15 0.21 -0.55 8.60 8.58 2wc3A1 GLU 325 HA 0.16 0.27 0.31 -0.75 4.29 4.28 2wc3A1 GLU 325 HB2 0.02 0.07 0.19 -0.04 2.09 2.33 2wc3A1 GLU 325 HB3 0.08 0.02 -0.04 -0.04 1.99 2.01 2wc3A1 GLU 325 HG2 0.09 0.09 -0.03 -0.04 2.34 2.45 2wc3A1 GLU 325 HG3 0.13 0.03 0.04 -0.04 2.34 2.50 2wc3A1 ILE 326 H 0.17 0.73 0.27 -0.55 8.25 8.87 2wc3A1 ILE 326 HA 0.35 0.10 0.64 -0.75 4.18 4.51 2wc3A1 ILE 326 HB 0.22 0.03 0.12 -0.04 1.89 2.22 2wc3A1 ILE 326 HG12 0.57 -0.00 -0.08 -0.04 1.49 1.94 2wc3A1 ILE 326 HG13 0.29 0.07 -0.12 -0.04 1.21 1.41 2wc3A1 ILE 326 HG23 0.26 -0.01 -0.08 -0.04 0.93 1.06 2wc3A1 ILE 326 HD13 0.39 -0.02 -0.28 -0.04 0.88 0.92 2wc3A1 VAL 327 H 0.27 0.22 0.03 -0.55 8.24 8.20 2wc3A1 VAL 327 HA 0.10 0.25 0.84 -0.75 4.13 4.57 2wc3A1 VAL 327 HB 0.26 -0.09 0.12 -0.04 2.12 2.37 2wc3A1 VAL 327 HG13 0.23 -0.03 -0.06 -0.04 0.97 1.07 2wc3A1 VAL 327 HG23 0.09 0.04 -0.38 -0.04 0.95 0.65 2wc3A1 PRO 328 HA -0.68 0.07 0.25 -0.51 4.44 3.57 2wc3A1 PRO 328 HB2 -0.16 0.08 -0.06 -0.04 2.28 2.09 2wc3A1 PRO 328 HB3 -0.49 0.07 -0.26 -0.04 2.02 1.30 2wc3A1 PRO 328 HG2 -0.11 0.11 -0.00 -0.04 2.03 1.99 2wc3A1 PRO 328 HG3 -0.30 0.06 -0.05 -0.04 2.03 1.70 2wc3A1 PRO 328 HD2 -0.02 0.14 0.11 -0.04 3.68 3.87 2wc3A1 PRO 328 HD3 0.00 0.21 -0.36 -0.04 3.65 3.45 2wc3A1 GLU 329 H -0.02 0.18 -0.17 -0.55 8.60 8.04 2wc3A1 GLU 329 HA -0.02 0.10 0.33 -0.75 4.29 3.96 2wc3A1 GLU 329 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 2wc3A1 GLU 329 HB3 -0.01 0.06 0.07 -0.04 1.99 2.06 2wc3A1 GLU 329 HG2 0.03 -0.01 -0.21 -0.04 2.34 2.11 2wc3A1 GLU 329 HG3 0.09 0.06 -0.08 -0.04 2.34 2.38 2wc3A1 GLY 330 H 0.02 0.37 -0.64 -0.55 8.43 7.64 2wc3A1 GLY 330 HA2 -0.70 0.01 0.31 -0.51 4.01 3.12 2wc3A1 GLY 330 HA3 0.04 0.07 0.21 -0.51 4.01 3.82 2wc3A1 ILE 331 H -0.31 0.47 -0.15 -0.55 8.25 7.71 2wc3A1 ILE 331 HA -0.56 0.03 0.35 -0.75 4.18 3.25 2wc3A1 ILE 331 HB -0.00 -0.05 0.04 -0.04 1.89 1.84 2wc3A1 ILE 331 HG12 0.16 0.04 -0.07 -0.04 1.49 1.57 2wc3A1 ILE 331 HG13 0.07 -0.04 -0.00 -0.04 1.21 1.19 2wc3A1 ILE 331 HG23 0.14 0.11 -0.09 -0.04 0.93 1.05 2wc3A1 ILE 331 HD13 0.40 0.01 -0.05 -0.04 0.88 1.20 2wc3A1 TYR 332 H 0.05 0.20 -0.30 -0.55 8.29 7.69 2wc3A1 TYR 332 HA -0.03 0.11 0.49 -0.75 4.56 4.38 2wc3A1 TYR 332 HB2 -0.01 0.07 0.04 -0.04 3.06 3.12 2wc3A1 TYR 332 HB3 -0.05 0.09 0.17 -0.04 2.98 3.15 2wc3A1 TYR 332 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.05 2wc3A1 TYR 332 HE2 -0.02 0.04 -0.14 -0.04 6.85 6.70 2wc3A1 TRP 333 H 0.05 0.49 -0.05 -0.55 7.97 7.92 2wc3A1 TRP 333 HA -0.33 0.05 0.31 -0.75 4.62 3.89 2wc3A1 TRP 333 HB2 -0.49 0.01 0.05 -0.04 3.23 2.76 2wc3A1 TRP 333 HB3 -0.63 0.03 0.13 -0.04 3.23 2.72 2wc3A1 TRP 333 HD1 0.02 0.01 -0.01 -0.04 7.22 7.20 2wc3A1 TRP 333 HE1 0.07 0.02 -0.01 -0.04 10.20 10.23 2wc3A1 TRP 333 HE3 0.07 0.04 -0.19 -0.04 7.59 7.47 2wc3A1 TRP 333 HZ2 -0.10 0.01 -0.01 -0.04 7.44 7.31 2wc3A1 TRP 333 HZ3 0.19 0.01 0.02 -0.04 7.13 7.30 2wc3A1 TRP 333 HH2 -0.67 -0.01 0.01 -0.04 7.19 6.48 2wc3A1 ILE 334 H 0.09 0.60 -0.17 -0.55 8.25 8.22 2wc3A1 ILE 334 HA -0.03 0.01 0.36 -0.75 4.18 3.77 2wc3A1 ILE 334 HB 0.35 0.01 0.01 -0.04 1.89 2.23 2wc3A1 ILE 334 HG12 0.39 -0.02 -0.06 -0.04 1.49 1.76 2wc3A1 ILE 334 HG13 0.38 0.00 -0.02 -0.04 1.21 1.53 2wc3A1 ILE 334 HG23 0.08 0.03 -0.12 -0.04 0.93 0.88 2wc3A1 ILE 334 HD13 0.57 -0.01 0.02 -0.04 0.88 1.42 2wc3A1 LEU 335 H -0.11 0.43 -0.31 -0.55 8.37 7.83 2wc3A1 LEU 335 HA -0.06 0.01 0.49 -0.75 4.35 4.03 2wc3A1 LEU 335 HB2 -0.10 0.11 0.21 -0.04 1.64 1.81 2wc3A1 LEU 335 HB3 -0.07 0.00 -0.02 -0.04 1.64 1.51 2wc3A1 LEU 335 HG 0.04 0.04 0.04 -0.04 1.64 1.72 2wc3A1 LEU 335 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 2wc3A1 LEU 335 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 2wc3A1 LYS 336 H -0.43 0.56 -0.07 -0.55 8.42 7.93 2wc3A1 LYS 336 HA -0.28 0.09 0.36 -0.75 4.32 3.73 2wc3A1 LYS 336 HB2 -0.61 0.04 0.15 -0.04 1.87 1.41 2wc3A1 LYS 336 HB3 -0.37 -0.02 0.02 -0.04 1.79 1.37 2wc3A1 LYS 336 HG2 -1.17 0.18 0.05 -0.04 1.46 0.47 2wc3A1 LYS 336 HG3 -0.91 -0.07 -0.03 -0.04 1.46 0.40 2wc3A1 LYS 336 HD2 -0.30 -0.01 -0.01 -0.04 1.69 1.33 2wc3A1 LYS 336 HD3 -0.24 -0.01 -0.02 -0.04 1.68 1.37 2wc3A1 LYS 336 HE2 -0.22 -0.06 0.04 -0.04 2.99 2.71 2wc3A1 LYS 336 HE3 -0.14 0.17 0.00 -0.04 2.99 2.98 2wc3A1 LYS 337 H -0.61 0.67 -0.09 -0.55 8.42 7.83 2wc3A1 LYS 337 HA -0.39 -0.01 0.32 -0.75 4.32 3.48 2wc3A1 LYS 337 HB2 -1.51 0.18 0.14 -0.04 1.87 0.64 2wc3A1 LYS 337 HB3 -0.38 0.02 0.08 -0.04 1.79 1.47 2wc3A1 LYS 337 HG2 -0.99 -0.06 -0.02 -0.04 1.46 0.36 2wc3A1 LYS 337 HG3 -0.11 -0.03 -0.07 -0.04 1.46 1.21 2wc3A1 LYS 337 HD2 -0.37 0.01 0.04 -0.04 1.69 1.33 2wc3A1 LYS 337 HD3 -0.76 0.00 0.00 -0.04 1.68 0.89 2wc3A1 LYS 337 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 2wc3A1 LYS 337 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.86 2wc3A1 VAL 338 H -0.17 0.56 -0.22 -0.55 8.24 7.86 2wc3A1 VAL 338 HA -0.34 -0.05 0.33 -0.75 4.13 3.32 2wc3A1 VAL 338 HB -0.42 0.01 0.12 -0.04 2.12 1.80 2wc3A1 VAL 338 HG13 -0.12 0.08 -0.01 -0.04 0.97 0.88 2wc3A1 VAL 338 HG23 -0.56 -0.03 -0.02 -0.04 0.95 0.30 2wc3A1 LYS 339 H -0.16 0.43 -0.21 -0.55 8.42 7.92 2wc3A1 LYS 339 HA -0.11 0.03 0.42 -0.75 4.32 3.90 2wc3A1 LYS 339 HB2 -0.10 -0.01 0.09 -0.04 1.87 1.80 2wc3A1 LYS 339 HB3 -0.14 0.10 0.14 -0.04 1.79 1.85 2wc3A1 LYS 339 HG2 -0.10 -0.02 -0.29 -0.04 1.46 1.01 2wc3A1 LYS 339 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.35 2wc3A1 LYS 339 HD2 -0.08 0.05 -0.03 -0.04 1.69 1.59 2wc3A1 LYS 339 HD3 -0.09 -0.03 -0.17 -0.04 1.68 1.34 2wc3A1 LYS 339 HE2 -0.07 -0.08 -0.06 -0.04 2.99 2.74 2wc3A1 LYS 339 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.87 2wc3A1 GLU 340 H -0.17 0.54 -0.03 -0.55 8.60 8.39 2wc3A1 GLU 340 HA -0.12 0.05 0.41 -0.75 4.29 3.87 2wc3A1 GLU 340 HB2 -0.14 -0.02 0.07 -0.04 2.09 1.95 2wc3A1 GLU 340 HB3 -0.19 0.02 0.14 -0.04 1.99 1.92 2wc3A1 GLU 340 HG2 -0.12 0.03 -0.30 -0.04 2.34 1.91 2wc3A1 GLU 340 HG3 -0.10 -0.02 -0.02 -0.04 2.34 2.16 2wc3A1 GLU 341 H -0.15 0.61 -0.12 -0.55 8.60 8.39 2wc3A1 GLU 341 HA -0.27 0.04 0.45 -0.75 4.29 3.75 2wc3A1 GLU 341 HB2 -0.11 0.05 0.09 -0.04 2.09 2.08 2wc3A1 GLU 341 HB3 -0.73 -0.08 -0.03 -0.04 1.99 1.11 2wc3A1 GLU 341 HG2 -0.11 -0.03 -0.03 -0.04 2.34 2.13 2wc3A1 GLU 341 HG3 -0.07 0.08 0.04 -0.04 2.34 2.35 2wc3A1 TYR 342 H -0.15 0.58 0.03 -0.55 8.29 8.20 2wc3A1 TYR 342 HA -0.22 0.25 1.07 -0.75 4.56 4.91 2wc3A1 TYR 342 HB2 -0.21 0.00 -0.02 -0.04 3.06 2.80 2wc3A1 TYR 342 HB3 -0.54 -0.01 0.02 -0.04 2.98 2.42 2wc3A1 TYR 342 HD2 -0.01 0.05 -0.08 -0.04 7.15 7.08 2wc3A1 TYR 342 HE2 0.24 -0.05 -0.13 -0.04 6.85 6.87 2wc3A1 ASN 343 H -0.13 0.26 0.12 -0.55 8.53 8.24 2wc3A1 ASN 343 HA -0.10 -0.05 0.41 -0.75 4.76 4.27 2wc3A1 ASN 343 HB2 -0.10 0.13 0.00 -0.04 2.88 2.86 2wc3A1 ASN 343 HB3 -0.12 0.01 -0.17 -0.04 2.79 2.47 2wc3A1 ASN 343 HD21 -0.04 -0.06 0.01 -0.04 7.03 6.90 2wc3A1 ASN 343 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.63 2wc3A1 PRO 344 HA 0.03 0.16 0.48 -0.51 4.44 4.60 2wc3A1 PRO 344 HB2 0.12 0.09 -0.03 -0.04 2.28 2.42 2wc3A1 PRO 344 HB3 0.16 -0.03 0.01 -0.04 2.02 2.11 2wc3A1 PRO 344 HG2 0.00 0.01 -0.13 -0.04 2.03 1.87 2wc3A1 PRO 344 HG3 0.00 -0.10 -0.07 -0.04 2.03 1.82 2wc3A1 PRO 344 HD2 -0.08 0.01 -0.13 -0.04 3.68 3.44 2wc3A1 PRO 344 HD3 -0.08 0.05 -0.32 -0.04 3.65 3.26 2wc3A1 PRO 345 HA 0.03 0.09 0.36 -0.51 4.44 4.41 2wc3A1 PRO 345 HB2 0.08 -0.00 0.04 -0.04 2.28 2.36 2wc3A1 PRO 345 HB3 0.07 -0.01 0.16 -0.04 2.02 2.19 2wc3A1 PRO 345 HG2 0.14 0.26 0.11 -0.04 2.03 2.49 2wc3A1 PRO 345 HG3 0.12 0.03 0.14 -0.04 2.03 2.27 2wc3A1 PRO 345 HD2 0.18 -0.00 0.12 -0.04 3.68 3.93 2wc3A1 PRO 345 HD3 0.14 0.16 0.24 -0.04 3.65 4.15 2wc3A1 GLU 346 H 0.13 0.13 -0.19 -0.55 8.60 8.13 2wc3A1 GLU 346 HA 0.02 0.29 0.77 -0.75 4.29 4.61 2wc3A1 GLU 346 HB2 0.25 0.17 0.14 -0.04 2.09 2.60 2wc3A1 GLU 346 HB3 0.11 -0.10 -0.00 -0.04 1.99 1.96 2wc3A1 GLU 346 HG2 0.02 0.09 0.12 -0.04 2.34 2.52 2wc3A1 GLU 346 HG3 0.09 0.02 -0.32 -0.04 2.34 2.09 2wc3A1 VAL 347 H -0.08 0.57 0.30 -0.55 8.24 8.48 2wc3A1 VAL 347 HA 0.20 0.22 0.91 -0.75 4.13 4.70 2wc3A1 VAL 347 HB 0.01 -0.02 -0.14 -0.04 2.12 1.93 2wc3A1 VAL 347 HG13 0.09 -0.02 -0.08 -0.04 0.97 0.92 2wc3A1 VAL 347 HG23 0.03 0.02 -0.27 -0.04 0.95 0.69 2wc3A1 TYR 348 H 0.30 0.53 0.38 -0.55 8.29 8.95 2wc3A1 TYR 348 HA 0.04 0.13 0.84 -0.75 4.56 4.81 2wc3A1 TYR 348 HB2 0.02 -0.10 -0.07 -0.04 3.06 2.88 2wc3A1 TYR 348 HB3 0.05 0.06 -0.27 -0.04 2.98 2.78 2wc3A1 TYR 348 HD2 -0.14 -0.04 -0.31 -0.04 7.15 6.62 2wc3A1 TYR 348 HE2 -0.26 0.07 -0.25 -0.04 6.85 6.37 2wc3A1 ILE 349 H 0.22 0.60 0.26 -0.55 8.25 8.79 2wc3A1 ILE 349 HA 0.18 0.31 1.01 -0.75 4.18 4.93 2wc3A1 ILE 349 HB 0.27 -0.00 0.30 -0.04 1.89 2.42 2wc3A1 ILE 349 HG12 0.27 0.03 0.01 -0.04 1.49 1.76 2wc3A1 ILE 349 HG13 0.39 -0.02 0.00 -0.04 1.21 1.54 2wc3A1 ILE 349 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 2wc3A1 ILE 349 HD13 0.20 0.01 -0.00 -0.04 0.88 1.04 2wc3A1 THR 350 H 0.11 0.44 -0.02 -0.55 8.28 8.27 2wc3A1 THR 350 HA -0.08 0.17 0.38 -0.75 4.39 4.10 2wc3A1 THR 350 HB -0.13 -0.04 -0.15 -0.04 4.32 3.97 2wc3A1 THR 350 HG23 -0.11 0.02 -0.23 -0.04 1.22 0.86 2wc3A1 GLU 351 H 0.06 0.21 0.05 -0.55 8.60 8.37 2wc3A1 GLU 351 HA 0.15 0.23 0.21 -0.75 4.29 4.13 2wc3A1 GLU 351 HB2 0.09 -0.14 -0.00 -0.04 2.09 2.00 2wc3A1 GLU 351 HB3 0.20 -0.02 -0.09 -0.04 1.99 2.05 2wc3A1 GLU 351 HG2 0.36 0.10 -0.00 -0.04 2.34 2.76 2wc3A1 GLU 351 HG3 0.08 -0.02 -0.57 -0.04 2.34 1.78 2wc3A1 ASN 352 H 0.03 0.32 0.24 -0.55 8.53 8.58 2wc3A1 ASN 352 HA -0.44 0.23 0.49 -0.75 4.76 4.29 2wc3A1 ASN 352 HB2 0.04 0.07 0.16 -0.04 2.88 3.12 2wc3A1 ASN 352 HB3 -0.09 -0.00 0.02 -0.04 2.79 2.68 2wc3A1 ASN 352 HD21 -0.64 -0.08 0.01 -0.04 7.03 6.28 2wc3A1 ASN 352 HD22 -0.03 0.51 0.26 -0.04 7.74 8.44 2wc3A1 GLY 353 H -0.00 0.35 0.28 -0.55 8.43 8.52 2wc3A1 GLY 353 HA2 0.23 0.03 0.41 -0.51 4.01 4.18 2wc3A1 GLY 353 HA3 0.42 0.47 0.62 -0.51 4.01 5.01 2wc3A1 ALA 354 H 0.16 0.42 0.27 -0.55 8.40 8.70 2wc3A1 ALA 354 HA -0.19 0.08 0.85 -0.75 4.34 4.32 2wc3A1 ALA 354 HB3 -0.93 0.02 -0.10 -0.04 1.41 0.36 2wc3A1 ALA 355 H -0.88 0.09 0.16 -0.55 8.40 7.23 2wc3A1 ALA 355 HA -0.69 0.56 0.94 -0.75 4.34 4.39 2wc3A1 ALA 355 HB3 -1.08 -0.04 -0.04 -0.04 1.41 0.20 2wc3A1 PHE 356 H -0.11 0.40 0.28 -0.55 8.34 8.36 2wc3A1 PHE 356 HA -0.13 0.09 0.82 -0.75 4.62 4.64 2wc3A1 PHE 356 HB2 -0.08 -0.01 -0.01 -0.04 3.15 3.01 2wc3A1 PHE 356 HB3 -0.05 0.02 0.01 -0.04 3.06 2.99 2wc3A1 PHE 356 HD2 -0.08 0.03 -0.08 -0.04 7.28 7.11 2wc3A1 PHE 356 HE2 -0.02 0.11 -0.08 -0.04 7.38 7.35 2wc3A1 PHE 356 HZ 0.11 0.07 -0.11 -0.04 7.32 7.35 2wc3A1 ASP 357 H 0.15 0.17 0.10 -0.55 8.40 8.27 2wc3A1 ASP 357 HA 0.03 0.14 0.56 -0.75 4.63 4.61 2wc3A1 ASP 357 HB2 0.05 -0.03 0.24 -0.04 2.71 2.93 2wc3A1 ASP 357 HB3 0.04 0.08 0.13 -0.04 2.70 2.90 2wc3A1 ASP 358 H 0.08 0.36 0.25 -0.55 8.40 8.54 2wc3A1 ASP 358 HA 0.05 -0.03 0.24 -0.75 4.63 4.14 2wc3A1 ASP 358 HB2 0.23 0.01 0.06 -0.04 2.71 2.97 2wc3A1 ASP 358 HB3 0.11 -0.03 -0.07 -0.04 2.70 2.66 2wc3A1 VAL 359 H -0.02 0.13 0.15 -0.55 8.24 7.95 2wc3A1 VAL 359 HA -0.02 0.21 0.93 -0.75 4.13 4.49 2wc3A1 VAL 359 HB -0.00 0.12 -0.02 -0.04 2.12 2.17 2wc3A1 VAL 359 HG13 -0.00 -0.02 0.07 -0.04 0.97 0.98 2wc3A1 VAL 359 HG23 -0.03 -0.02 -0.27 -0.04 0.95 0.58 2wc3A1 VAL 360 H -0.17 0.21 0.08 -0.55 8.24 7.81 2wc3A1 VAL 360 HA -0.27 0.23 0.90 -0.75 4.13 4.23 2wc3A1 VAL 360 HB -0.19 -0.00 0.09 -0.04 2.12 1.98 2wc3A1 VAL 360 HG13 -0.19 0.06 -0.22 -0.04 0.97 0.58 2wc3A1 VAL 360 HG23 -0.76 -0.00 -0.11 -0.04 0.95 0.03 2wc3A1 SER 361 H -0.15 0.60 0.24 -0.55 8.46 8.60 2wc3A1 SER 361 HA -0.02 0.00 0.42 -0.75 4.49 4.13 2wc3A1 SER 361 HB2 -0.09 0.00 0.15 -0.04 3.95 3.97 2wc3A1 SER 361 HB3 0.04 -0.17 0.05 -0.04 3.93 3.80 2wc3A1 GLU 362 H -0.01 0.20 0.18 -0.55 8.60 8.42 2wc3A1 GLU 362 HA -0.02 0.16 0.43 -0.75 4.29 4.11 2wc3A1 GLU 362 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 2wc3A1 GLU 362 HB3 -0.00 -0.05 0.14 -0.04 1.99 2.04 2wc3A1 GLU 362 HG2 -0.01 0.03 -0.22 -0.04 2.34 2.10 2wc3A1 GLU 362 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 2wc3A1 ASP 363 H 0.01 -0.01 -0.19 -0.55 8.40 7.67 2wc3A1 ASP 363 HA -0.00 0.18 0.55 -0.75 4.63 4.60 2wc3A1 ASP 363 HB2 0.03 0.09 0.09 -0.04 2.71 2.87 2wc3A1 ASP 363 HB3 0.04 0.03 0.08 -0.04 2.70 2.82 2wc3A1 GLY 364 H -0.05 0.69 -0.55 -0.55 8.43 7.97 2wc3A1 GLY 364 HA2 -0.08 0.03 0.24 -0.51 4.01 3.69 2wc3A1 GLY 364 HA3 -0.05 0.13 0.49 -0.51 4.01 4.07 2wc3A1 ARG 365 H -0.13 -0.11 -0.32 -0.55 8.46 7.36 2wc3A1 ARG 365 HA -0.14 0.27 0.71 -0.75 4.34 4.42 2wc3A1 ARG 365 HB2 -0.53 -0.12 -0.04 -0.04 1.90 1.16 2wc3A1 ARG 365 HB3 -0.44 -0.03 -0.03 -0.04 1.80 1.26 2wc3A1 ARG 365 HG2 -0.05 0.11 -0.29 -0.04 1.67 1.40 2wc3A1 ARG 365 HG3 0.04 -0.01 -0.07 -0.04 1.67 1.59 2wc3A1 ARG 365 HD2 -0.01 0.07 -0.05 -0.04 3.22 3.20 2wc3A1 ARG 365 HD3 -0.00 0.07 -0.06 -0.04 3.22 3.18 2wc3A1 VAL 366 H -0.19 0.29 0.08 -0.55 8.24 7.87 2wc3A1 VAL 366 HA -0.25 0.39 1.06 -0.75 4.13 4.58 2wc3A1 VAL 366 HB -0.09 -0.06 0.14 -0.04 2.12 2.07 2wc3A1 VAL 366 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 2wc3A1 VAL 366 HG23 -0.41 0.03 -0.23 -0.04 0.95 0.29 2wc3A1 HIS 367 H -0.18 0.31 0.03 -0.55 8.41 8.02 2wc3A1 HIS 367 HA 0.00 0.04 0.65 -0.75 4.63 4.57 2wc3A1 HIS 367 HB2 -0.03 0.05 0.24 -0.04 3.26 3.48 2wc3A1 HIS 367 HB3 -0.03 0.02 0.11 -0.04 3.20 3.26 2wc3A1 HIS 367 HD2 -0.03 -0.01 0.03 -0.04 6.97 6.92 2wc3A1 HIS 367 HE1 -0.01 0.10 -0.04 -0.04 7.75 7.75 2wc3A1 ASP 368 H 0.04 0.16 0.19 -0.55 8.40 8.25 2wc3A1 ASP 368 HA -0.04 0.26 0.92 -0.75 4.63 5.01 2wc3A1 ASP 368 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.78 2wc3A1 ASP 368 HB3 0.01 0.08 -0.06 -0.04 2.70 2.68 2wc3A1 GLN 369 H -0.04 0.29 -0.23 -0.55 8.47 7.94 2wc3A1 GLN 369 HA -0.12 0.08 0.43 -0.75 4.36 4.00 2wc3A1 GLN 369 HB2 -0.08 0.03 0.08 -0.04 2.15 2.15 2wc3A1 GLN 369 HB3 -0.10 0.09 0.01 -0.04 2.02 1.98 2wc3A1 GLN 369 HG2 -0.05 0.10 0.01 -0.04 2.40 2.42 2wc3A1 GLN 369 HG3 -0.06 0.05 0.03 -0.04 2.39 2.38 2wc3A1 GLN 369 HE21 0.11 -0.05 0.01 -0.04 6.97 7.00 2wc3A1 GLN 369 HE22 0.03 0.12 -0.02 -0.04 7.69 7.78 2wc3A1 ASN 370 H -0.23 0.10 -0.29 -0.55 8.53 7.56 2wc3A1 ASN 370 HA -0.29 0.13 0.35 -0.75 4.76 4.20 2wc3A1 ASN 370 HB2 -1.43 0.07 -0.02 -0.04 2.88 1.45 2wc3A1 ASN 370 HB3 -0.45 0.07 0.06 -0.04 2.79 2.43 2wc3A1 ASN 370 HD21 -0.17 0.01 -0.04 -0.04 7.03 6.78 2wc3A1 ASN 370 HD22 -0.37 0.08 0.01 -0.04 7.74 7.42 2wc3A1 ARG 371 H -0.25 0.19 -0.20 -0.55 8.46 7.66 2wc3A1 ARG 371 HA 0.25 0.08 0.54 -0.75 4.34 4.45 2wc3A1 ARG 371 HB2 0.19 -0.04 0.07 -0.04 1.90 2.08 2wc3A1 ARG 371 HB3 0.01 0.07 0.14 -0.04 1.80 1.98 2wc3A1 ARG 371 HG2 0.07 -0.01 -0.16 -0.04 1.67 1.53 2wc3A1 ARG 371 HG3 0.12 -0.03 0.06 -0.04 1.67 1.79 2wc3A1 ARG 371 HD2 0.07 -0.11 0.02 -0.04 3.22 3.16 2wc3A1 ARG 371 HD3 0.08 0.09 -0.09 -0.04 3.22 3.26 2wc3A1 ILE 372 H -0.17 0.30 -0.15 -0.55 8.25 7.67 2wc3A1 ILE 372 HA -0.57 0.08 0.46 -0.75 4.18 3.40 2wc3A1 ILE 372 HB -0.33 0.07 0.18 -0.04 1.89 1.78 2wc3A1 ILE 372 HG12 -0.35 0.08 0.04 -0.04 1.49 1.21 2wc3A1 ILE 372 HG13 -0.15 -0.06 -0.02 -0.04 1.21 0.94 2wc3A1 ILE 372 HG23 -1.28 0.02 -0.14 -0.04 0.93 -0.50 2wc3A1 ILE 372 HD13 -0.03 -0.01 -0.25 -0.04 0.88 0.56 2wc3A1 ASP 373 H -0.18 0.54 -0.11 -0.55 8.40 8.10 2wc3A1 ASP 373 HA -0.13 0.06 0.32 -0.75 4.63 4.12 2wc3A1 ASP 373 HB2 -0.06 0.07 0.13 -0.04 2.71 2.81 2wc3A1 ASP 373 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.65 2wc3A1 TYR 374 H 0.17 0.34 -0.35 -0.55 8.29 7.90 2wc3A1 TYR 374 HA 0.24 0.01 0.34 -0.75 4.56 4.40 2wc3A1 TYR 374 HB2 0.36 0.01 0.08 -0.04 3.06 3.47 2wc3A1 TYR 374 HB3 0.24 0.12 0.14 -0.04 2.98 3.44 2wc3A1 TYR 374 HD2 0.26 0.03 -0.27 -0.04 7.15 7.13 2wc3A1 TYR 374 HE2 0.08 -0.01 -0.03 -0.04 6.85 6.85 2wc3A1 LEU 375 H 0.18 0.52 -0.16 -0.55 8.37 8.37 2wc3A1 LEU 375 HA 0.46 0.01 0.31 -0.75 4.35 4.37 2wc3A1 LEU 375 HB2 -0.10 0.06 0.17 -0.04 1.64 1.73 2wc3A1 LEU 375 HB3 0.46 0.01 -0.02 -0.04 1.64 2.04 2wc3A1 LEU 375 HG 0.27 0.09 0.05 -0.04 1.64 2.01 2wc3A1 LEU 375 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.01 2wc3A1 LEU 375 HD23 0.42 -0.01 -0.07 -0.04 0.89 1.19 2wc3A1 LYS 376 H -0.17 0.70 -0.06 -0.55 8.42 8.34 2wc3A1 LYS 376 HA 0.46 0.04 0.39 -0.75 4.32 4.45 2wc3A1 LYS 376 HB2 -0.18 0.04 0.08 -0.04 1.87 1.76 2wc3A1 LYS 376 HB3 -0.01 0.04 0.06 -0.04 1.79 1.83 2wc3A1 LYS 376 HG2 0.14 -0.01 -0.19 -0.04 1.46 1.36 2wc3A1 LYS 376 HG3 0.42 0.01 0.01 -0.04 1.46 1.85 2wc3A1 LYS 376 HD2 0.26 -0.03 -0.04 -0.04 1.69 1.83 2wc3A1 LYS 376 HD3 0.06 -0.04 -0.06 -0.04 1.68 1.60 2wc3A1 LYS 376 HE2 0.08 0.01 -0.05 -0.04 2.99 2.98 2wc3A1 LYS 376 HE3 0.17 0.04 -0.03 -0.04 2.99 3.13 2wc3A1 ALA 377 H 0.07 0.52 -0.20 -0.55 8.40 8.25 2wc3A1 ALA 377 HA 0.03 0.06 0.43 -0.75 4.34 4.11 2wc3A1 ALA 377 HB3 -0.05 0.00 0.09 -0.04 1.41 1.41 2wc3A1 HIS 378 H 0.21 0.42 -0.29 -0.55 8.41 8.20 2wc3A1 HIS 378 HA 0.10 -0.03 0.42 -0.75 4.63 4.36 2wc3A1 HIS 378 HB2 0.20 0.15 0.15 -0.04 3.26 3.73 2wc3A1 HIS 378 HB3 0.29 -0.04 -0.05 -0.04 3.20 3.36 2wc3A1 HIS 378 HD2 0.25 -0.05 -0.03 -0.04 6.97 7.11 2wc3A1 HIS 378 HE1 -0.90 -0.06 -0.05 -0.04 7.75 6.70 2wc3A1 ILE 379 H 0.28 0.76 0.02 -0.55 8.25 8.77 2wc3A1 ILE 379 HA 0.16 -0.00 0.44 -0.75 4.18 4.02 2wc3A1 ILE 379 HB 0.28 0.07 0.10 -0.04 1.89 2.31 2wc3A1 ILE 379 HG12 -0.67 -0.02 -0.03 -0.04 1.49 0.72 2wc3A1 ILE 379 HG13 -0.06 0.01 0.01 -0.04 1.21 1.12 2wc3A1 ILE 379 HG23 0.28 0.01 -0.15 -0.04 0.93 1.02 2wc3A1 ILE 379 HD13 0.32 -0.01 -0.13 -0.04 0.88 1.02 2wc3A1 GLY 380 H 0.18 0.45 -0.38 -0.55 8.43 8.13 2wc3A1 GLY 380 HA2 0.15 0.07 0.31 -0.51 4.01 4.03 2wc3A1 GLY 380 HA3 0.10 0.08 0.27 -0.51 4.01 3.95 2wc3A1 GLN 381 H 0.12 0.39 -0.16 -0.55 8.47 8.27 2wc3A1 GLN 381 HA 0.09 0.04 0.47 -0.75 4.36 4.20 2wc3A1 GLN 381 HB2 0.07 0.10 0.10 -0.04 2.15 2.38 2wc3A1 GLN 381 HB3 0.10 -0.14 -0.03 -0.04 2.02 1.91 2wc3A1 GLN 381 HG2 -0.01 0.20 -0.01 -0.04 2.40 2.54 2wc3A1 GLN 381 HG3 -0.05 -0.20 -0.46 -0.04 2.39 1.64 2wc3A1 GLN 381 HE21 -0.08 0.03 -0.05 -0.04 6.97 6.83 2wc3A1 GLN 381 HE22 -0.02 0.04 -0.08 -0.04 7.69 7.59 2wc3A1 ALA 382 H 0.24 0.67 -0.06 -0.55 8.40 8.69 2wc3A1 ALA 382 HA 0.19 -0.02 0.49 -0.75 4.34 4.24 2wc3A1 ALA 382 HB3 0.35 0.03 0.03 -0.04 1.41 1.78 2wc3A1 TRP 383 H 0.34 0.53 -0.32 -0.55 7.97 7.97 2wc3A1 TRP 383 HA -0.53 0.04 0.39 -0.75 4.62 3.76 2wc3A1 TRP 383 HB2 -0.36 0.04 0.04 -0.04 3.23 2.90 2wc3A1 TRP 383 HB3 -0.11 0.17 0.15 -0.04 3.23 3.40 2wc3A1 TRP 383 HD1 -1.21 0.01 -0.36 -0.04 7.22 5.62 2wc3A1 TRP 383 HE1 -0.21 0.35 -0.04 -0.04 10.20 10.25 2wc3A1 TRP 383 HE3 -0.09 0.03 -0.15 -0.04 7.59 7.34 2wc3A1 TRP 383 HZ2 -0.08 -0.00 0.04 -0.04 7.44 7.35 2wc3A1 TRP 383 HZ3 -0.06 -0.05 -0.04 -0.04 7.13 6.94 2wc3A1 TRP 383 HH2 -0.05 -0.02 0.01 -0.04 7.19 7.08 2wc3A1 LYS 384 H 0.27 0.45 -0.07 -0.55 8.42 8.51 2wc3A1 LYS 384 HA -0.20 0.04 0.47 -0.75 4.32 3.87 2wc3A1 LYS 384 HB2 0.13 0.03 0.13 -0.04 1.87 2.12 2wc3A1 LYS 384 HB3 0.06 0.12 0.16 -0.04 1.79 2.09 2wc3A1 LYS 384 HG2 -0.06 0.00 -0.15 -0.04 1.46 1.22 2wc3A1 LYS 384 HG3 -0.05 0.00 0.02 -0.04 1.46 1.39 2wc3A1 LYS 384 HD2 -0.17 -0.01 -0.01 -0.04 1.69 1.46 2wc3A1 LYS 384 HD3 -0.73 -0.04 -0.01 -0.04 1.68 0.85 2wc3A1 LYS 384 HE2 -0.42 0.02 -0.05 -0.04 2.99 2.49 2wc3A1 LYS 384 HE3 -0.16 0.02 -0.02 -0.04 2.99 2.78 2wc3A1 ALA 385 H 0.14 0.39 -0.25 -0.55 8.40 8.13 2wc3A1 ALA 385 HA 0.05 0.01 0.37 -0.75 4.34 4.01 2wc3A1 ALA 385 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2wc3A1 ILE 386 H -0.19 0.41 -0.19 -0.55 8.25 7.73 2wc3A1 ILE 386 HA -0.15 0.19 0.59 -0.75 4.18 4.06 2wc3A1 ILE 386 HB -0.52 0.13 0.21 -0.04 1.89 1.67 2wc3A1 ILE 386 HG12 -0.06 0.05 0.13 -0.04 1.49 1.57 2wc3A1 ILE 386 HG13 -0.08 0.01 0.07 -0.04 1.21 1.17 2wc3A1 ILE 386 HG23 -0.29 -0.00 -0.10 -0.04 0.93 0.49 2wc3A1 ILE 386 HD13 -0.19 -0.02 0.00 -0.04 0.88 0.63 2wc3A1 GLN 387 H -0.58 0.51 -0.06 -0.55 8.47 7.79 2wc3A1 GLN 387 HA -0.40 0.02 0.39 -0.75 4.36 3.62 2wc3A1 GLN 387 HB2 -0.46 0.09 0.09 -0.04 2.15 1.83 2wc3A1 GLN 387 HB3 -0.45 -0.08 0.12 -0.04 2.02 1.57 2wc3A1 GLN 387 HG2 -1.74 0.22 0.04 -0.04 2.40 0.88 2wc3A1 GLN 387 HG3 -1.81 -0.09 0.02 -0.04 2.39 0.46 2wc3A1 GLN 387 HE21 -0.39 0.01 -0.01 -0.04 6.97 6.54 2wc3A1 GLN 387 HE22 -0.46 -0.05 0.05 -0.04 7.69 7.19 2wc3A1 GLU 388 H -0.17 0.23 -0.82 -0.55 8.60 7.29 2wc3A1 GLU 388 HA -0.10 0.16 0.95 -0.75 4.29 4.55 2wc3A1 GLU 388 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 2wc3A1 GLU 388 HB3 -0.04 -0.08 0.18 -0.04 1.99 2.01 2wc3A1 GLU 388 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.21 2wc3A1 GLU 388 HG3 -0.06 0.07 -0.20 -0.04 2.34 2.11 2wc3A1 GLY 389 H -0.13 0.59 -0.21 -0.55 8.43 8.13 2wc3A1 GLY 389 HA2 -0.08 -0.00 0.26 -0.51 4.01 3.68 2wc3A1 GLY 389 HA3 -0.08 0.08 0.58 -0.51 4.01 4.09 2wc3A1 VAL 390 H -0.10 0.41 -0.09 -0.55 8.24 7.91 2wc3A1 VAL 390 HA -0.08 0.14 0.59 -0.75 4.13 4.03 2wc3A1 VAL 390 HB -0.07 -0.07 -0.21 -0.04 2.12 1.73 2wc3A1 VAL 390 HG13 -0.05 -0.04 -0.21 -0.04 0.97 0.63 2wc3A1 VAL 390 HG23 -0.13 -0.00 -0.16 -0.04 0.95 0.61 2wc3A1 PRO 391 HA -0.03 0.16 0.52 -0.51 4.44 4.57 2wc3A1 PRO 391 HB2 -0.02 0.03 0.24 -0.04 2.28 2.49 2wc3A1 PRO 391 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2wc3A1 PRO 391 HG2 -0.01 -0.15 -0.14 -0.04 2.03 1.68 2wc3A1 PRO 391 HG3 -0.02 0.19 -0.01 -0.04 2.03 2.15 2wc3A1 PRO 391 HD2 -0.05 -0.04 0.05 -0.04 3.68 3.60 2wc3A1 PRO 391 HD3 -0.05 0.24 0.23 -0.04 3.65 4.02 2wc3A1 LEU 392 H -0.00 0.47 -0.27 -0.55 8.37 8.02 2wc3A1 LEU 392 HA -0.04 0.10 0.63 -0.75 4.35 4.27 2wc3A1 LEU 392 HB2 0.08 -0.03 -0.05 -0.04 1.64 1.60 2wc3A1 LEU 392 HB3 0.19 0.05 0.07 -0.04 1.64 1.91 2wc3A1 LEU 392 HG 0.28 -0.03 -0.16 -0.04 1.64 1.69 2wc3A1 LEU 392 HD13 0.10 -0.00 -0.21 -0.04 0.93 0.78 2wc3A1 LEU 392 HD23 0.33 -0.01 -0.09 -0.04 0.89 1.08 2wc3A1 LYS 393 H -0.45 0.64 0.47 -0.55 8.42 8.53 2wc3A1 LYS 393 HA -0.18 0.19 0.60 -0.75 4.32 4.17 2wc3A1 LYS 393 HB2 -1.45 -0.02 0.07 -0.04 1.87 0.42 2wc3A1 LYS 393 HB3 -0.42 -0.02 0.05 -0.04 1.79 1.35 2wc3A1 LYS 393 HG2 -0.18 0.11 -0.12 -0.04 1.46 1.23 2wc3A1 LYS 393 HG3 -0.24 -0.08 0.06 -0.04 1.46 1.16 2wc3A1 LYS 393 HD2 -0.07 0.01 -0.01 -0.04 1.69 1.58 2wc3A1 LYS 393 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.63 2wc3A1 LYS 393 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 2wc3A1 LYS 393 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.90 2wc3A1 GLY 394 H -0.51 0.13 0.20 -0.55 8.43 7.70 2wc3A1 GLY 394 HA2 -2.05 0.09 0.44 -0.51 4.01 1.98 2wc3A1 GLY 394 HA3 -0.44 0.06 0.45 -0.51 4.01 3.57 2wc3A1 TYR 395 H -0.48 0.73 0.33 -0.55 8.29 8.32 2wc3A1 TYR 395 HA 0.17 0.11 0.93 -0.75 4.56 5.01 2wc3A1 TYR 395 HB2 0.26 0.03 -0.19 -0.04 3.06 3.11 2wc3A1 TYR 395 HB3 0.04 0.04 0.05 -0.04 2.98 3.06 2wc3A1 TYR 395 HD2 0.51 0.00 -0.13 -0.04 7.15 7.49 2wc3A1 TYR 395 HE2 0.30 -0.04 -0.14 -0.04 6.85 6.93 2wc3A1 PHE 396 H 0.01 0.45 0.05 -0.55 8.34 8.30 2wc3A1 PHE 396 HA 0.08 0.20 0.86 -0.75 4.62 5.01 2wc3A1 PHE 396 HB2 -0.05 -0.02 -0.16 -0.04 3.15 2.87 2wc3A1 PHE 396 HB3 0.00 -0.06 -0.40 -0.04 3.06 2.57 2wc3A1 PHE 396 HD2 -0.09 0.11 -0.32 -0.04 7.28 6.94 2wc3A1 PHE 396 HE2 -0.51 -0.01 -0.36 -0.04 7.38 6.46 2wc3A1 PHE 396 HZ -2.07 0.08 -0.26 -0.04 7.32 5.02 2wc3A1 VAL 397 H 0.09 0.65 0.18 -0.55 8.24 8.60 2wc3A1 VAL 397 HA -0.01 0.19 0.72 -0.75 4.13 4.27 2wc3A1 VAL 397 HB -0.18 0.00 0.17 -0.04 2.12 2.08 2wc3A1 VAL 397 HG13 0.00 -0.03 -0.33 -0.04 0.97 0.57 2wc3A1 VAL 397 HG23 -0.26 0.01 -0.01 -0.04 0.95 0.65 2wc3A1 TRP 398 H 0.27 0.56 0.22 -0.55 7.97 8.47 2wc3A1 TRP 398 HA 0.07 0.09 0.87 -0.75 4.62 4.90 2wc3A1 TRP 398 HB2 0.11 -0.01 -0.01 -0.04 3.23 3.28 2wc3A1 TRP 398 HB3 0.20 -0.05 -0.10 -0.04 3.23 3.24 2wc3A1 TRP 398 HD1 -0.27 -0.03 -0.36 -0.04 7.22 6.53 2wc3A1 TRP 398 HE1 -0.44 -0.04 -0.19 -0.04 10.20 9.49 2wc3A1 TRP 398 HE3 0.02 0.09 -0.15 -0.04 7.59 7.51 2wc3A1 TRP 398 HZ2 -0.24 -0.01 -0.13 -0.04 7.44 7.01 2wc3A1 TRP 398 HZ3 -0.11 0.11 -0.40 -0.04 7.13 6.69 2wc3A1 TRP 398 HH2 -0.29 -0.15 -0.22 -0.04 7.19 6.49 2wc3A1 SER 399 H -0.06 0.48 -0.02 -0.55 8.46 8.31 2wc3A1 SER 399 HA -0.51 0.22 0.46 -0.75 4.49 3.91 2wc3A1 SER 399 HB2 -2.48 -0.08 -0.08 -0.04 3.95 1.27 2wc3A1 SER 399 HB3 -0.59 0.03 -0.24 -0.04 3.93 3.10 2wc3A1 LEU 400 H -0.22 0.42 0.16 -0.55 8.37 8.17 2wc3A1 LEU 400 HA -0.06 0.09 0.58 -0.75 4.35 4.21 2wc3A1 LEU 400 HB2 0.00 0.06 0.02 -0.04 1.64 1.69 2wc3A1 LEU 400 HB3 -0.08 -0.06 0.03 -0.04 1.64 1.48 2wc3A1 LEU 400 HG -0.08 -0.04 -0.35 -0.04 1.64 1.13 2wc3A1 LEU 400 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 2wc3A1 LEU 400 HD23 -0.16 0.03 -0.12 -0.04 0.89 0.59 2wc3A1 LEU 401 H -0.22 0.14 -0.07 -0.55 8.37 7.67 2wc3A1 LEU 401 HA -0.08 0.28 1.05 -0.75 4.35 4.84 2wc3A1 LEU 401 HB2 -0.10 -0.08 -0.04 -0.04 1.64 1.38 2wc3A1 LEU 401 HB3 -0.06 0.16 0.02 -0.04 1.64 1.72 2wc3A1 LEU 401 HG -0.08 -0.12 -0.28 -0.04 1.64 1.12 2wc3A1 LEU 401 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 2wc3A1 LEU 401 HD23 -0.05 0.04 -0.11 -0.04 0.89 0.73 2wc3A1 ASP 402 H -0.08 0.44 0.27 -0.55 8.40 8.47 2wc3A1 ASP 402 HA 0.03 -0.21 0.73 -0.75 4.63 4.42 2wc3A1 ASP 402 HB2 -0.21 0.00 0.17 -0.04 2.71 2.63 2wc3A1 ASP 402 HB3 0.01 0.13 0.09 -0.04 2.70 2.89 2wc3A1 ASN 403 H 0.15 0.23 0.20 -0.55 8.53 8.56 2wc3A1 ASN 403 HA 0.26 0.16 0.70 -0.75 4.76 5.13 2wc3A1 ASN 403 HB2 -0.01 0.13 -0.02 -0.04 2.88 2.94 2wc3A1 ASN 403 HB3 -0.02 0.08 -0.46 -0.04 2.79 2.35 2wc3A1 ASN 403 HD21 -0.24 -0.05 -0.11 -0.04 7.03 6.58 2wc3A1 ASN 403 HD22 -0.27 0.11 -0.14 -0.04 7.74 7.40 2wc3A1 PHE 404 H 0.05 0.54 0.24 -0.55 8.34 8.62 2wc3A1 PHE 404 HA -0.80 0.07 0.30 -0.75 4.62 3.44 2wc3A1 PHE 404 HB2 -0.42 0.02 0.05 -0.04 3.15 2.76 2wc3A1 PHE 404 HB3 -0.43 0.01 0.27 -0.04 3.06 2.86 2wc3A1 PHE 404 HD2 -0.92 -0.04 -0.17 -0.04 7.28 6.11 2wc3A1 PHE 404 HE2 -0.03 0.02 -0.30 -0.04 7.38 7.02 2wc3A1 PHE 404 HZ 0.42 0.12 -0.15 -0.04 7.32 7.67 2wc3A1 GLU 405 H -0.51 0.72 0.07 -0.55 8.60 8.33 2wc3A1 GLU 405 HA -0.50 0.08 0.55 -0.75 4.29 3.67 2wc3A1 GLU 405 HB2 0.05 0.07 0.01 -0.04 2.09 2.18 2wc3A1 GLU 405 HB3 -0.10 0.16 0.14 -0.04 1.99 2.15 2wc3A1 GLU 405 HG2 0.25 -0.01 -0.03 -0.04 2.34 2.51 2wc3A1 GLU 405 HG3 0.10 -0.10 0.08 -0.04 2.34 2.37 2wc3A1 TRP 406 H -1.41 0.32 -0.44 -0.55 7.97 5.90 2wc3A1 TRP 406 HA -0.74 0.03 0.23 -0.75 4.62 3.39 2wc3A1 TRP 406 HB2 -0.07 0.07 -0.08 -0.04 3.23 3.11 2wc3A1 TRP 406 HB3 -0.33 0.06 0.12 -0.04 3.23 3.04 2wc3A1 TRP 406 HD1 -0.02 0.04 -0.19 -0.04 7.22 7.02 2wc3A1 TRP 406 HE1 -0.50 0.01 -0.10 -0.04 10.20 9.57 2wc3A1 TRP 406 HE3 -2.81 0.03 -0.02 -0.04 7.59 4.75 2wc3A1 TRP 406 HZ2 -0.65 -0.01 -0.05 -0.04 7.44 6.69 2wc3A1 TRP 406 HZ3 -1.17 -0.08 -0.07 -0.04 7.13 5.77 2wc3A1 TRP 406 HH2 -0.21 -0.05 0.00 -0.04 7.19 6.89 2wc3A1 ALA 407 H 0.51 0.14 0.20 -0.55 8.40 8.70 2wc3A1 ALA 407 HA 0.41 0.12 0.37 -0.75 4.34 4.48 2wc3A1 ALA 407 HB3 0.43 0.07 0.21 -0.04 1.41 2.08 2wc3A1 GLU 408 H 0.05 0.48 -0.24 -0.55 8.60 8.34 2wc3A1 GLU 408 HA 0.03 0.11 0.79 -0.75 4.29 4.46 2wc3A1 GLU 408 HB2 -0.01 0.15 0.07 -0.04 2.09 2.26 2wc3A1 GLU 408 HB3 -0.02 -0.10 0.07 -0.04 1.99 1.90 2wc3A1 GLU 408 HG2 0.14 -0.04 -0.03 -0.04 2.34 2.37 2wc3A1 GLU 408 HG3 0.07 -0.04 -0.00 -0.04 2.34 2.33 2wc3A1 GLY 409 H -0.42 0.48 -0.44 -0.55 8.43 7.51 2wc3A1 GLY 409 HA2 -0.57 0.06 0.16 -0.51 4.01 3.15 2wc3A1 GLY 409 HA3 -0.15 0.12 0.31 -0.51 4.01 3.78 2wc3A1 TYR 410 H -0.09 0.18 0.15 -0.55 8.29 7.97 2wc3A1 TYR 410 HA -0.06 0.24 0.51 -0.75 4.56 4.49 2wc3A1 TYR 410 HB2 -0.14 0.03 0.05 -0.04 3.06 2.95 2wc3A1 TYR 410 HB3 -0.24 0.02 0.08 -0.04 2.98 2.80 2wc3A1 TYR 410 HD2 -0.19 0.07 -0.13 -0.04 7.15 6.86 2wc3A1 TYR 410 HE2 -0.09 0.01 0.01 -0.04 6.85 6.74 2wc3A1 SER 411 H -0.00 0.29 -0.28 -0.55 8.46 7.92 2wc3A1 SER 411 HA 0.06 0.06 0.29 -0.75 4.49 4.14 2wc3A1 SER 411 HB2 0.01 -0.01 0.09 -0.04 3.95 4.01 2wc3A1 SER 411 HB3 0.03 -0.05 0.07 -0.04 3.93 3.94 2wc3A1 LYS 412 H -0.01 0.21 -0.42 -0.55 8.42 7.65 2wc3A1 LYS 412 HA -0.09 0.15 0.90 -0.75 4.32 4.52 2wc3A1 LYS 412 HB2 0.04 0.01 0.05 -0.04 1.87 1.93 2wc3A1 LYS 412 HB3 -0.12 -0.07 -0.12 -0.04 1.79 1.44 2wc3A1 LYS 412 HG2 -0.05 0.00 -0.20 -0.04 1.46 1.18 2wc3A1 LYS 412 HG3 -0.08 -0.00 -0.09 -0.04 1.46 1.25 2wc3A1 LYS 412 HD2 -0.23 -0.13 -0.22 -0.04 1.69 1.07 2wc3A1 LYS 412 HD3 -0.10 0.19 -0.30 -0.04 1.68 1.43 2wc3A1 LYS 412 HE2 -0.14 -0.01 -0.08 -0.04 2.99 2.71 2wc3A1 LYS 412 HE3 -0.11 0.13 -0.07 -0.04 2.99 2.89 2wc3A1 ARG 413 H -0.11 0.21 0.13 -0.55 8.46 8.15 2wc3A1 ARG 413 HA 0.07 0.05 0.73 -0.75 4.34 4.44 2wc3A1 ARG 413 HB2 -0.02 0.06 0.28 -0.04 1.90 2.18 2wc3A1 ARG 413 HB3 -0.02 -0.07 0.09 -0.04 1.80 1.76 2wc3A1 ARG 413 HG2 -0.00 0.02 -0.00 -0.04 1.67 1.64 2wc3A1 ARG 413 HG3 0.02 0.11 -0.11 -0.04 1.67 1.65 2wc3A1 ARG 413 HD2 0.06 -0.01 0.09 -0.04 3.22 3.31 2wc3A1 ARG 413 HD3 -0.18 -0.09 0.04 -0.04 3.22 2.95 2wc3A1 PHE 414 H 0.24 0.12 0.22 -0.55 8.34 8.37 2wc3A1 PHE 414 HA 0.04 0.37 0.90 -0.75 4.62 5.18 2wc3A1 PHE 414 HB2 0.16 -0.01 -0.07 -0.04 3.15 3.18 2wc3A1 PHE 414 HB3 0.19 0.03 -0.22 -0.04 3.06 3.02 2wc3A1 PHE 414 HD2 0.26 0.08 -0.26 -0.04 7.28 7.32 2wc3A1 PHE 414 HE2 0.13 0.06 -0.23 -0.04 7.38 7.30 2wc3A1 PHE 414 HZ -0.31 -0.00 -0.12 -0.04 7.32 6.85 2wc3A1 GLY 415 H 0.04 -0.09 -0.12 -0.55 8.43 7.71 2wc3A1 GLY 415 HA2 -0.07 0.16 -0.19 -0.51 4.01 3.40 2wc3A1 GLY 415 HA3 -0.03 0.01 0.01 -0.51 4.01 3.49 2wc3A1 ILE 416 H -0.03 0.60 0.21 -0.55 8.25 8.48 2wc3A1 ILE 416 HA 0.03 0.09 0.93 -0.75 4.18 4.48 2wc3A1 ILE 416 HB 0.03 -0.15 0.08 -0.04 1.89 1.81 2wc3A1 ILE 416 HG12 -0.02 0.16 0.14 -0.04 1.49 1.73 2wc3A1 ILE 416 HG13 -0.01 0.03 -0.06 -0.04 1.21 1.12 2wc3A1 ILE 416 HG23 0.04 0.02 -0.09 -0.04 0.93 0.85 2wc3A1 ILE 416 HD13 0.07 0.01 -0.01 -0.04 0.88 0.91 2wc3A1 VAL 417 H -0.03 0.27 0.05 -0.55 8.24 7.98 2wc3A1 VAL 417 HA -0.03 0.04 0.88 -0.75 4.13 4.27 2wc3A1 VAL 417 HB -0.05 0.13 0.20 -0.04 2.12 2.36 2wc3A1 VAL 417 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.66 2wc3A1 VAL 417 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.75 2wc3A1 TYR 418 H 0.09 0.65 0.21 -0.55 8.29 8.69 2wc3A1 TYR 418 HA -0.08 -0.01 0.62 -0.75 4.56 4.33 2wc3A1 TYR 418 HB2 -0.07 -0.04 0.04 -0.04 3.06 2.95 2wc3A1 TYR 418 HB3 -0.08 0.03 0.09 -0.04 2.98 2.98 2wc3A1 TYR 418 HD2 -0.08 -0.03 -0.29 -0.04 7.15 6.71 2wc3A1 TYR 418 HE2 -0.07 0.00 -0.17 -0.04 6.85 6.57 2wc3A1 VAL 419 H -0.66 0.13 0.17 -0.55 8.24 7.34 2wc3A1 VAL 419 HA -0.22 0.41 1.03 -0.75 4.13 4.59 2wc3A1 VAL 419 HB -0.69 -0.06 0.04 -0.04 2.12 1.37 2wc3A1 VAL 419 HG13 -0.38 0.01 -0.36 -0.04 0.97 0.20 2wc3A1 VAL 419 HG23 -0.13 0.01 -0.12 -0.04 0.95 0.66 2wc3A1 ASP 420 H -0.13 0.81 0.10 -0.55 8.40 8.63 2wc3A1 ASP 420 HA -0.17 0.11 0.76 -0.75 4.63 4.57 2wc3A1 ASP 420 HB2 0.16 0.07 0.01 -0.04 2.71 2.91 2wc3A1 ASP 420 HB3 -0.00 0.03 0.18 -0.04 2.70 2.87 2wc3A1 TYR 421 H -0.17 0.23 0.12 -0.55 8.29 7.92 2wc3A1 TYR 421 HA -0.12 0.14 0.10 -0.75 4.56 3.93 2wc3A1 TYR 421 HB2 -0.14 -0.01 0.04 -0.04 3.06 2.91 2wc3A1 TYR 421 HB3 -0.21 0.04 0.06 -0.04 2.98 2.83 2wc3A1 TYR 421 HD2 -0.18 0.05 -0.03 -0.04 7.15 6.95 2wc3A1 TYR 421 HE2 -0.08 0.06 -0.13 -0.04 6.85 6.65 2wc3A1 SER 422 H 0.02 0.01 -0.29 -0.55 8.46 7.66 2wc3A1 SER 422 HA 0.02 0.16 0.62 -0.75 4.49 4.54 2wc3A1 SER 422 HB2 0.01 0.06 0.03 -0.04 3.95 4.02 2wc3A1 SER 422 HB3 0.02 -0.00 0.06 -0.04 3.93 3.97 2wc3A1 THR 423 H -0.01 0.04 -0.15 -0.55 8.28 7.62 2wc3A1 THR 423 HA -0.01 0.28 0.90 -0.75 4.39 4.82 2wc3A1 THR 423 HB -0.01 0.06 0.07 -0.04 4.32 4.39 2wc3A1 THR 423 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 2wc3A1 GLN 424 H -0.03 0.54 0.11 -0.55 8.47 8.54 2wc3A1 GLN 424 HA -0.05 -0.01 0.17 -0.75 4.36 3.71 2wc3A1 GLN 424 HB2 -0.01 0.29 0.02 -0.04 2.15 2.40 2wc3A1 GLN 424 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2wc3A1 GLN 424 HG2 0.01 0.00 -0.35 -0.04 2.40 2.02 2wc3A1 GLN 424 HG3 0.01 -0.02 -0.18 -0.04 2.39 2.15 2wc3A1 GLN 424 HE21 0.07 0.33 -0.11 -0.04 6.97 7.22 2wc3A1 GLN 424 HE22 0.02 -0.02 -0.15 -0.04 7.69 7.50 2wc3A1 LYS 425 H -0.03 -0.09 -0.53 -0.55 8.42 7.21 2wc3A1 LYS 425 HA -0.03 0.12 0.60 -0.75 4.32 4.25 2wc3A1 LYS 425 HB2 -0.01 -0.13 0.05 -0.04 1.87 1.73 2wc3A1 LYS 425 HB3 -0.01 0.11 -0.05 -0.04 1.79 1.79 2wc3A1 LYS 425 HG2 -0.02 0.05 0.01 -0.04 1.46 1.46 2wc3A1 LYS 425 HG3 -0.02 0.04 -0.08 -0.04 1.46 1.36 2wc3A1 LYS 425 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 2wc3A1 LYS 425 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.65 2wc3A1 LYS 425 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 2wc3A1 LYS 425 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.97 2wc3A1 ARG 426 H -0.03 0.16 0.21 -0.55 8.46 8.25 2wc3A1 ARG 426 HA -0.03 0.30 0.81 -0.75 4.34 4.67 2wc3A1 ARG 426 HB2 -0.04 -0.01 0.12 -0.04 1.90 1.93 2wc3A1 ARG 426 HB3 -0.03 -0.05 -0.08 -0.04 1.80 1.59 2wc3A1 ARG 426 HG2 -0.04 -0.02 -0.05 -0.04 1.67 1.51 2wc3A1 ARG 426 HG3 -0.05 -0.01 -0.07 -0.04 1.67 1.50 2wc3A1 ARG 426 HD2 -0.05 0.11 -0.23 -0.04 3.22 3.01 2wc3A1 ARG 426 HD3 -0.04 -0.02 0.03 -0.04 3.22 3.15 2wc3A1 ILE 427 H 0.05 0.61 0.22 -0.55 8.25 8.58 2wc3A1 ILE 427 HA -0.01 0.19 0.70 -0.75 4.18 4.31 2wc3A1 ILE 427 HB 0.02 -0.14 0.03 -0.04 1.89 1.77 2wc3A1 ILE 427 HG12 -0.03 0.12 -0.03 -0.04 1.49 1.51 2wc3A1 ILE 427 HG13 0.02 -0.05 -0.56 -0.04 1.21 0.59 2wc3A1 ILE 427 HG23 -0.07 0.02 -0.20 -0.04 0.93 0.64 2wc3A1 ILE 427 HD13 -0.13 0.01 -0.13 -0.04 0.88 0.59 2wc3A1 VAL 428 H -0.03 0.21 0.10 -0.55 8.24 7.97 2wc3A1 VAL 428 HA -0.11 0.03 0.47 -0.75 4.13 3.76 2wc3A1 VAL 428 HB -0.25 -0.01 0.17 -0.04 2.12 1.99 2wc3A1 VAL 428 HG13 -0.69 0.06 -0.04 -0.04 0.97 0.26 2wc3A1 VAL 428 HG23 -0.11 0.02 0.04 -0.04 0.95 0.86 2wc3A1 LYS 429 H -0.07 0.52 0.43 -0.55 8.42 8.75 2wc3A1 LYS 429 HA -0.02 0.08 0.69 -0.75 4.32 4.32 2wc3A1 LYS 429 HB2 0.01 -0.02 0.11 -0.04 1.87 1.94 2wc3A1 LYS 429 HB3 0.02 -0.09 0.22 -0.04 1.79 1.90 2wc3A1 LYS 429 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.43 2wc3A1 LYS 429 HG3 0.04 -0.04 -0.14 -0.04 1.46 1.28 2wc3A1 LYS 429 HD2 0.04 0.19 -0.16 -0.04 1.69 1.72 2wc3A1 LYS 429 HD3 0.06 -0.10 -0.05 -0.04 1.68 1.56 2wc3A1 LYS 429 HE2 0.23 -0.08 -0.15 -0.04 2.99 2.95 2wc3A1 LYS 429 HE3 0.06 -0.07 -0.76 -0.04 2.99 2.17 2wc3A1 ASP 430 H 0.06 0.60 0.40 -0.55 8.40 8.92 2wc3A1 ASP 430 HA 0.37 0.14 0.46 -0.75 4.63 4.85 2wc3A1 ASP 430 HB2 0.11 -0.30 0.21 -0.04 2.71 2.69 2wc3A1 ASP 430 HB3 0.17 0.08 0.04 -0.04 2.70 2.94 2wc3A1 SER 431 H 0.07 0.04 -0.19 -0.55 8.46 7.84 2wc3A1 SER 431 HA 0.17 0.06 0.43 -0.75 4.49 4.39 2wc3A1 SER 431 HB2 0.08 0.07 -0.01 -0.04 3.95 4.05 2wc3A1 SER 431 HB3 0.03 -0.06 0.08 -0.04 3.93 3.94 2wc3A1 GLY 432 H 0.02 0.17 -0.26 -0.55 8.43 7.82 2wc3A1 GLY 432 HA2 0.08 0.04 0.51 -0.51 4.01 4.13 2wc3A1 GLY 432 HA3 -0.14 0.12 0.34 -0.51 4.01 3.82 2wc3A1 TYR 433 H -0.15 0.28 -0.05 -0.55 8.29 7.81 2wc3A1 TYR 433 HA 0.05 0.12 0.55 -0.75 4.56 4.52 2wc3A1 TYR 433 HB2 0.10 0.00 0.15 -0.04 3.06 3.27 2wc3A1 TYR 433 HB3 0.05 0.03 0.03 -0.04 2.98 3.04 2wc3A1 TYR 433 HD2 0.03 -0.02 -0.01 -0.04 7.15 7.11 2wc3A1 TYR 433 HE2 0.00 0.02 -0.06 -0.04 6.85 6.78 2wc3A1 TRP 434 H 0.41 0.52 -0.02 -0.55 7.97 8.33 2wc3A1 TRP 434 HA 0.04 0.04 0.48 -0.75 4.62 4.43 2wc3A1 TRP 434 HB2 0.07 -0.05 0.11 -0.04 3.23 3.32 2wc3A1 TRP 434 HB3 0.09 0.08 0.18 -0.04 3.23 3.54 2wc3A1 TRP 434 HD1 0.02 -0.01 0.02 -0.04 7.22 7.21 2wc3A1 TRP 434 HE1 0.00 0.04 -0.01 -0.04 10.20 10.18 2wc3A1 TRP 434 HE3 0.16 0.13 -0.09 -0.04 7.59 7.75 2wc3A1 TRP 434 HZ2 0.02 0.03 -0.02 -0.04 7.44 7.43 2wc3A1 TRP 434 HZ3 0.22 0.00 -0.08 -0.04 7.13 7.23 2wc3A1 TRP 434 HH2 0.09 0.01 -0.22 -0.04 7.19 7.03 2wc3A1 TYR 435 H 0.41 0.50 -0.23 -0.55 8.29 8.42 2wc3A1 TYR 435 HA -0.41 -0.02 0.29 -0.75 4.56 3.67 2wc3A1 TYR 435 HB2 0.34 -0.02 0.12 -0.04 3.06 3.47 2wc3A1 TYR 435 HB3 0.08 0.08 0.15 -0.04 2.98 3.24 2wc3A1 TYR 435 HD2 0.04 -0.02 -0.04 -0.04 7.15 7.09 2wc3A1 TYR 435 HE2 0.24 0.01 -0.12 -0.04 6.85 6.94 2wc3A1 SER 436 H 0.02 0.44 -0.09 -0.55 8.46 8.28 2wc3A1 SER 436 HA -0.21 0.15 0.53 -0.75 4.49 4.21 2wc3A1 SER 436 HB2 -0.01 -0.06 0.24 -0.04 3.95 4.08 2wc3A1 SER 436 HB3 0.00 0.10 0.19 -0.04 3.93 4.18 2wc3A1 ASN 437 H -0.21 0.36 -0.27 -0.55 8.53 7.86 2wc3A1 ASN 437 HA -0.23 0.04 0.61 -0.75 4.76 4.44 2wc3A1 ASN 437 HB2 -0.31 0.10 0.21 -0.04 2.88 2.84 2wc3A1 ASN 437 HB3 -0.27 -0.05 0.01 -0.04 2.79 2.44 2wc3A1 ASN 437 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.88 2wc3A1 ASN 437 HD22 -0.03 -0.06 -0.01 -0.04 7.74 7.60 2wc3A1 VAL 438 H -0.79 0.44 0.05 -0.55 8.24 7.39 2wc3A1 VAL 438 HA -0.71 0.26 0.55 -0.75 4.13 3.48 2wc3A1 VAL 438 HB -1.09 0.16 0.18 -0.04 2.12 1.32 2wc3A1 VAL 438 HG13 -1.47 -0.02 -0.18 -0.04 0.97 -0.74 2wc3A1 VAL 438 HG23 -1.61 0.02 0.01 -0.04 0.95 -0.67 2wc3A1 VAL 439 H -0.82 0.53 -0.21 -0.55 8.24 7.19 2wc3A1 VAL 439 HA -1.24 -0.04 0.36 -0.75 4.13 2.45 2wc3A1 VAL 439 HB -0.38 0.17 0.13 -0.04 2.12 2.00 2wc3A1 VAL 439 HG13 -0.08 0.03 0.04 -0.04 0.97 0.92 2wc3A1 VAL 439 HG23 -0.76 0.01 -0.01 -0.04 0.95 0.15 2wc3A1 LYS 440 H -0.32 0.57 0.03 -0.55 8.42 8.15 2wc3A1 LYS 440 HA -0.12 0.02 0.52 -0.75 4.32 3.99 2wc3A1 LYS 440 HB2 -0.16 0.17 0.23 -0.04 1.87 2.08 2wc3A1 LYS 440 HB3 -0.16 -0.01 0.15 -0.04 1.79 1.72 2wc3A1 ASN 441 H -0.29 0.72 -0.17 -0.55 8.53 8.25 2wc3A1 ASN 441 HA -0.09 0.08 0.59 -0.75 4.76 4.58 2wc3A1 ASN 441 HB2 -0.22 0.16 -0.05 -0.04 2.88 2.73 2wc3A1 ASN 441 HB3 -0.10 -0.11 -0.00 -0.04 2.79 2.53 2wc3A1 ASN 441 HD21 -0.15 -0.12 -0.06 -0.04 7.03 6.67 2wc3A1 ASN 441 HD22 -0.19 -0.03 -0.11 -0.04 7.74 7.36 2wc3A1 ASN 442 H -0.17 0.42 -0.64 -0.55 8.53 7.60 2wc3A1 ASN 442 HA 0.21 0.01 0.32 -0.75 4.76 4.55 2wc3A1 ASN 442 HB2 0.18 0.04 0.01 -0.04 2.88 3.06 2wc3A1 ASN 442 HB3 0.17 0.02 0.09 -0.04 2.79 3.03 2wc3A1 ASN 442 HD21 0.27 0.18 -0.39 -0.04 7.03 7.05 2wc3A1 ASN 442 HD22 0.21 -0.02 -0.08 -0.04 7.74 7.80 2wc3A1 GLY 443 H -0.40 0.54 -0.02 -0.55 8.43 8.01 2wc3A1 GLY 443 HA2 0.11 -0.10 0.31 -0.51 4.01 3.81 2wc3A1 GLY 443 HA3 0.23 0.29 0.83 -0.51 4.01 4.85 2wc3A1 LEU 444 H -0.02 0.53 0.27 -0.55 8.37 8.60 2wc3A1 LEU 444 HA -0.15 0.07 0.77 -0.75 4.35 4.28 2wc3A1 LEU 444 HB2 -0.10 0.06 0.09 -0.04 1.64 1.65 2wc3A1 LEU 444 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 2wc3A1 LEU 444 HG 0.09 0.02 -0.04 -0.04 1.64 1.68 2wc3A1 LEU 444 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.92 2wc3A1 LEU 444 HD23 0.09 -0.00 -0.13 -0.04 0.89 0.80 2wc3A1 GLU 445 H -0.08 0.11 0.03 -0.55 8.60 8.11 2wc3A1 GLU 445 HA -0.08 0.22 0.72 -0.75 4.29 4.40 2wc3A1 GLU 445 HB2 -0.07 -0.01 0.01 -0.04 2.09 1.97 2wc3A1 GLU 445 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.90 2wc3A1 GLU 445 HG2 -0.06 0.02 -0.10 -0.04 2.34 2.16 2wc3A1 GLU 445 HG3 -0.09 0.05 -0.50 -0.04 2.34 1.77