============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. HIS 2 0.900 36.500 -7.643 -2.516 -99.200 -91.000 PHE 4 1.000 30.341 -14.820 -0.407 -99.200 -91.000 TRP 5 1.040 30.987 -9.973 -0.914 -99.200 -91.000 TRP6 5 1.020 28.664 -10.283 -1.363 -99.200 -91.000 PHE 22 1.000 18.338 -1.173 -21.076 -99.200 -91.000 TYR 40 0.840 27.452 -23.914 1.416 -99.200 -91.000 PHE 46 1.000 31.595 -23.976 13.888 -99.200 -91.000 TRP 48 1.040 23.359 -24.683 8.636 -99.200 -91.000 TRP6 48 1.020 24.259 -22.505 8.271 -99.200 -91.000 TRP 49 1.040 18.400 -22.447 17.286 -99.200 -91.000 TRP6 49 1.020 18.649 -20.408 18.473 -99.200 -91.000 HIS 60 0.900 18.694 -12.372 27.233 -99.200 -91.000 TYR 63 0.840 20.217 -7.520 24.208 -99.200 -91.000 TYR 70 0.840 24.897 -5.691 13.826 -99.200 -91.000 PHE 78 1.000 30.961 6.166 20.745 -99.200 -91.000 PHE 80 1.000 24.880 0.506 15.130 -99.200 -91.000 TYR 82 0.840 20.315 -2.540 15.697 -99.200 -91.000 PHE 86 1.000 15.447 -1.396 16.114 -99.200 -91.000 TRP 89 1.040 9.013 -2.303 14.681 -99.200 -91.000 TRP6 89 1.020 10.718 -0.803 13.984 -99.200 -91.000 TYR 96 0.840 7.995 -13.630 11.256 -99.200 -91.000 TRP 100 1.040 13.533 -16.148 4.031 -99.200 -91.000 TRP6 100 1.020 12.675 -14.302 2.823 -99.200 -91.000 HIS 101 0.900 13.613 -14.035 11.466 -99.200 -91.000 PHE 115 1.000 20.073 -13.351 13.663 -99.200 -91.000 TYR 130 0.840 20.876 8.106 -14.091 -99.200 -91.000 TYR 147 0.840 13.320 -7.431 -15.119 -99.200 -91.000 HIS 152 0.900 5.361 -8.855 -3.374 -99.200 -91.000 PHE 158 1.000 19.268 -6.416 12.979 -99.200 -91.000 HIS 162 0.900 32.033 -15.058 20.198 -99.200 -91.000 TRP 188 1.040 14.432 -16.620 -7.794 -99.200 -91.000 TRP6 188 1.020 15.743 -18.591 -7.619 -99.200 -91.000 TYR 192 0.840 24.015 -6.699 0.034 -99.200 -91.000 TYR 202 0.840 20.924 0.287 -4.706 -99.200 -91.000 TYR 207 0.840 24.921 6.357 9.119 -99.200 -91.000 PHE 208 1.000 24.744 14.937 6.247 -99.200 -91.000 HIS 209 0.900 26.388 11.292 12.975 -99.200 -91.000 PHE 222 1.000 28.256 10.711 17.754 -99.200 -91.000 TYR 229 0.840 31.016 26.034 19.422 -99.200 -91.000 PHE 232 1.000 32.052 31.572 21.211 -99.200 -91.000 TYR 243 0.840 24.898 21.220 18.307 -99.200 -91.000 TYR 272 0.840 8.673 12.446 0.691 -99.200 -91.000 PHE 276 1.000 12.403 10.317 -2.382 -99.200 -91.000 PHE 282 1.000 6.897 0.649 4.054 -99.200 -91.000 HIS 289 0.900 5.919 -5.033 12.297 -99.200 -91.000 TYR 290 0.840 8.573 -2.418 8.672 -99.200 -91.000 PHE 299 1.000 10.513 6.361 20.688 -99.200 -91.000 TYR 301 0.840 5.378 12.038 18.718 -99.200 -91.000 PHE 312 1.000 4.565 9.531 8.147 -99.200 -91.000 PHE 313 1.000 7.977 13.902 14.249 -99.200 -91.000 PHE 315 1.000 11.929 9.820 17.755 -99.200 -91.000 TYR 316 0.840 15.568 3.575 12.874 -99.200 -91.000 TYR 328 0.840 27.355 10.283 30.507 -99.200 -91.000 TYR 335 0.840 20.183 5.434 14.452 -99.200 -91.000 HIS 337 0.900 10.835 4.069 10.525 -99.200 -91.000 TYR 338 0.840 10.252 4.460 5.552 -99.200 -91.000 TYR 339 0.840 11.245 12.717 5.864 -99.200 -91.000 HIS 347 0.900 12.049 24.923 7.737 -99.200 -91.000 HIS 358 0.900 16.586 18.197 24.765 -99.200 -91.000 PHE 362 1.000 15.398 8.584 21.715 -99.200 -91.000 PHE 376 1.000 15.694 16.961 7.589 -99.200 -91.000 PHE 382 1.000 19.761 16.352 11.456 -99.200 -91.000 HIS 388 0.900 30.990 8.301 3.407 -99.200 -91.000 TYR 391 0.840 20.558 2.565 1.071 -99.200 -91.000 TYR 392 0.840 26.995 -2.721 -0.757 -99.200 -91.000 PHE 393 1.000 18.751 -3.030 -5.546 -99.200 -91.000 TYR 394 0.840 23.065 -12.726 -3.934 -99.200 -91.000 TRP 396 1.040 17.338 -5.119 -9.678 -99.200 -91.000 TRP6 396 1.020 15.863 -6.622 -10.750 -99.200 -91.000 TYR 398 0.840 18.412 0.685 -9.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wsaA1 ALA 11 HA -0.02 -0.03 0.17 -0.75 4.34 3.70 2wsaA1 ALA 11 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.34 2wsaA1 HIS 12 H 0.12 0.19 -0.03 -0.55 8.41 8.15 2wsaA1 HIS 12 HA 0.15 0.18 0.86 -0.75 4.63 5.05 2wsaA1 HIS 12 HB2 0.16 0.05 0.15 -0.04 3.26 3.58 2wsaA1 HIS 12 HB3 0.30 -0.22 0.15 -0.04 3.20 3.39 2wsaA1 HIS 12 HD2 0.09 0.01 -0.10 -0.04 6.97 6.93 2wsaA1 HIS 12 HE1 0.09 0.02 0.03 -0.04 7.75 7.85 2wsaA1 ALA 13 H 0.12 0.24 0.00 -0.55 8.40 8.22 2wsaA1 ALA 13 HA 0.09 0.10 0.30 -0.75 4.34 4.07 2wsaA1 ALA 13 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 2wsaA1 PHE 14 H 0.23 -0.04 -0.28 -0.55 8.34 7.70 2wsaA1 PHE 14 HA -0.09 0.28 0.88 -0.75 4.62 4.93 2wsaA1 PHE 14 HB2 -0.15 -0.00 0.01 -0.04 3.15 2.97 2wsaA1 PHE 14 HB3 -0.24 -0.07 0.08 -0.04 3.06 2.79 2wsaA1 PHE 14 HD2 -0.91 -0.00 -0.06 -0.04 7.28 6.27 2wsaA1 PHE 14 HE2 -1.05 0.04 -0.09 -0.04 7.38 6.24 2wsaA1 PHE 14 HZ -0.51 0.03 -0.12 -0.04 7.32 6.68 2wsaA1 TRP 15 H 0.20 -0.00 0.01 -0.55 7.97 7.63 2wsaA1 TRP 15 HA -0.37 0.10 0.35 -0.75 4.62 3.94 2wsaA1 TRP 15 HB2 -0.08 -0.07 0.14 -0.04 3.23 3.18 2wsaA1 TRP 15 HB3 -0.12 0.16 0.08 -0.04 3.23 3.31 2wsaA1 TRP 15 HD1 0.14 -0.04 0.03 -0.04 7.22 7.31 2wsaA1 TRP 15 HE1 0.13 -0.04 -0.07 -0.04 10.20 10.18 2wsaA1 TRP 15 HE3 -0.11 0.02 0.01 -0.04 7.59 7.48 2wsaA1 TRP 15 HZ2 -0.01 -0.04 -0.11 -0.04 7.44 7.24 2wsaA1 TRP 15 HZ3 0.20 0.01 -0.11 -0.04 7.13 7.19 2wsaA1 TRP 15 HH2 -0.03 0.00 -0.13 -0.04 7.19 6.99 2wsaA1 SER 16 H 0.15 0.44 -0.27 -0.55 8.46 8.24 2wsaA1 SER 16 HA 0.09 0.09 0.48 -0.75 4.49 4.40 2wsaA1 SER 16 HB2 0.07 -0.04 0.08 -0.04 3.95 4.01 2wsaA1 SER 16 HB3 0.13 -0.12 0.11 -0.04 3.93 4.01 2wsaA1 THR 17 H -0.15 0.46 -0.45 -0.55 8.28 7.59 2wsaA1 THR 17 HA -0.03 0.10 0.65 -0.75 4.39 4.36 2wsaA1 THR 17 HB -0.05 -0.06 0.14 -0.04 4.32 4.31 2wsaA1 THR 17 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.16 2wsaA1 GLN 18 H -0.09 0.38 -0.27 -0.55 8.47 7.95 2wsaA1 GLN 18 HA -0.10 0.15 0.57 -0.75 4.36 4.23 2wsaA1 GLN 18 HB2 0.13 0.10 0.03 -0.04 2.15 2.36 2wsaA1 GLN 18 HB3 0.05 -0.01 -0.06 -0.04 2.02 1.96 2wsaA1 GLN 18 HG2 -1.08 0.12 -0.15 -0.04 2.40 1.26 2wsaA1 GLN 18 HG3 -1.50 -0.09 -0.14 -0.04 2.39 0.62 2wsaA1 GLN 18 HE21 -0.09 -0.01 -0.11 -0.04 6.97 6.72 2wsaA1 GLN 18 HE22 -0.43 -0.03 -0.30 -0.04 7.69 6.89 2wsaA1 PRO 19 HA -0.05 0.18 0.43 -0.51 4.44 4.49 2wsaA1 PRO 19 HB2 -0.10 -0.12 0.25 -0.04 2.28 2.27 2wsaA1 PRO 19 HB3 -0.05 0.04 0.08 -0.04 2.02 2.05 2wsaA1 PRO 19 HG2 -0.82 -0.06 0.14 -0.04 2.03 1.25 2wsaA1 PRO 19 HG3 -0.12 0.09 0.10 -0.04 2.03 2.06 2wsaA1 PRO 19 HD2 -0.30 0.07 0.11 -0.04 3.68 3.52 2wsaA1 PRO 19 HD3 -0.05 0.18 0.18 -0.04 3.65 3.93 2wsaA1 VAL 20 H 0.03 0.68 0.07 -0.55 8.24 8.46 2wsaA1 VAL 20 HA 0.06 0.08 0.69 -0.75 4.13 4.21 2wsaA1 VAL 20 HB 0.08 0.08 0.08 -0.04 2.12 2.32 2wsaA1 VAL 20 HG13 0.19 -0.04 -0.11 -0.04 0.97 0.98 2wsaA1 VAL 20 HG23 0.13 0.04 -0.18 -0.04 0.95 0.90 2wsaA1 PRO 21 HA 0.03 0.02 0.54 -0.51 4.44 4.52 2wsaA1 PRO 21 HB2 0.06 0.03 -0.01 -0.04 2.28 2.32 2wsaA1 PRO 21 HB3 0.04 -0.04 0.02 -0.04 2.02 2.00 2wsaA1 PRO 21 HG2 0.11 0.11 0.09 -0.04 2.03 2.31 2wsaA1 PRO 21 HG3 0.06 0.01 0.02 -0.04 2.03 2.07 2wsaA1 PRO 21 HD2 0.12 0.15 0.21 -0.04 3.68 4.12 2wsaA1 PRO 21 HD3 0.11 0.13 0.13 -0.04 3.65 3.98 2wsaA1 GLN 22 H 0.03 0.03 0.19 -0.55 8.47 8.17 2wsaA1 GLN 22 HA 0.04 0.24 0.47 -0.75 4.36 4.35 2wsaA1 GLN 22 HB2 0.04 -0.09 0.11 -0.04 2.15 2.17 2wsaA1 GLN 22 HB3 0.06 -0.04 0.07 -0.04 2.02 2.06 2wsaA1 GLN 22 HG2 0.04 0.10 0.04 -0.04 2.40 2.53 2wsaA1 GLN 22 HG3 0.04 -0.02 0.05 -0.04 2.39 2.42 2wsaA1 GLN 22 HE21 0.11 0.27 0.05 -0.04 6.97 7.35 2wsaA1 GLN 22 HE22 0.06 0.31 0.01 -0.04 7.69 8.02 2wsaA1 THR 23 H 0.03 0.08 0.09 -0.55 8.28 7.93 2wsaA1 THR 23 HA 0.03 0.30 0.87 -0.75 4.39 4.84 2wsaA1 THR 23 HB 0.03 -0.09 0.14 -0.04 4.32 4.36 2wsaA1 THR 23 HG23 0.04 0.04 -0.18 -0.04 1.22 1.08 2wsaA1 GLU 24 H 0.02 0.22 0.14 -0.55 8.60 8.44 2wsaA1 GLU 24 HA 0.02 0.20 0.58 -0.75 4.29 4.33 2wsaA1 GLU 24 HB2 0.01 -0.04 0.13 -0.04 2.09 2.14 2wsaA1 GLU 24 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 2wsaA1 GLU 24 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 2wsaA1 GLU 24 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 2wsaA1 ASP 25 H 0.01 0.10 -0.05 -0.55 8.40 7.91 2wsaA1 ASP 25 HA 0.00 0.12 0.43 -0.75 4.63 4.43 2wsaA1 ASP 25 HB2 0.01 -0.07 0.06 -0.04 2.71 2.67 2wsaA1 ASP 25 HB3 0.00 0.08 -0.07 -0.04 2.70 2.68 2wsaA1 GLU 26 H 0.01 -0.01 -0.37 -0.55 8.60 7.69 2wsaA1 GLU 26 HA -0.00 0.10 0.46 -0.75 4.29 4.09 2wsaA1 GLU 26 HB2 0.01 -0.04 0.10 -0.04 2.09 2.13 2wsaA1 GLU 26 HB3 0.02 0.05 0.15 -0.04 1.99 2.17 2wsaA1 GLU 26 HG2 0.00 0.09 -0.16 -0.04 2.34 2.23 2wsaA1 GLU 26 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 2wsaA1 ASP 27 H 0.02 0.31 -0.17 -0.55 8.40 8.01 2wsaA1 ASP 27 HA 0.02 0.04 0.37 -0.75 4.63 4.31 2wsaA1 ASP 27 HB2 0.03 0.04 0.19 -0.04 2.71 2.93 2wsaA1 ASP 27 HB3 0.05 0.01 0.06 -0.04 2.70 2.78 2wsaA1 GLU 28 H 0.00 0.34 -0.31 -0.55 8.60 8.08 2wsaA1 GLU 28 HA 0.01 0.06 0.59 -0.75 4.29 4.19 2wsaA1 GLU 28 HB2 -0.00 0.09 0.13 -0.04 2.09 2.27 2wsaA1 GLU 28 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.94 2wsaA1 GLU 28 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 2wsaA1 GLU 28 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 2wsaA1 LYS 29 H -0.02 0.34 -0.32 -0.55 8.42 7.86 2wsaA1 LYS 29 HA -0.06 0.09 0.61 -0.75 4.32 4.21 2wsaA1 LYS 29 HB2 -0.03 0.11 0.13 -0.04 1.87 2.04 2wsaA1 LYS 29 HB3 -0.05 -0.06 0.08 -0.04 1.79 1.72 2wsaA1 LYS 29 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.33 2wsaA1 LYS 29 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 2wsaA1 LYS 29 HD2 -0.02 -0.04 -0.19 -0.04 1.69 1.40 2wsaA1 LYS 29 HD3 -0.02 0.40 0.09 -0.04 1.68 2.11 2wsaA1 LYS 29 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.87 2wsaA1 LYS 29 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2wsaA1 ILE 30 H -0.06 0.25 -0.45 -0.55 8.25 7.45 2wsaA1 ILE 30 HA -0.14 0.00 0.55 -0.75 4.18 3.84 2wsaA1 ILE 30 HB -0.06 0.17 -0.03 -0.04 1.89 1.92 2wsaA1 ILE 30 HG12 -0.06 -0.01 -0.07 -0.04 1.49 1.30 2wsaA1 ILE 30 HG13 -0.04 0.13 -0.02 -0.04 1.21 1.24 2wsaA1 ILE 30 HG23 -0.14 -0.04 -0.41 -0.04 0.93 0.30 2wsaA1 ILE 30 HD13 0.01 -0.05 -0.01 -0.04 0.88 0.79 2wsaA1 VAL 31 H -0.35 0.03 0.18 -0.55 8.24 7.55 2wsaA1 VAL 31 HA -0.32 0.22 0.94 -0.75 4.13 4.22 2wsaA1 VAL 31 HB -0.55 -0.05 0.03 -0.04 2.12 1.50 2wsaA1 VAL 31 HG13 -0.25 0.05 -0.22 -0.04 0.97 0.51 2wsaA1 VAL 31 HG23 -1.32 0.00 -0.07 -0.04 0.95 -0.48 2wsaA1 PHE 32 H -0.32 0.06 0.11 -0.55 8.34 7.64 2wsaA1 PHE 32 HA -0.16 0.16 0.92 -0.75 4.62 4.79 2wsaA1 PHE 32 HB2 -0.11 0.02 -0.10 -0.04 3.15 2.91 2wsaA1 PHE 32 HB3 -0.08 0.15 0.01 -0.04 3.06 3.10 2wsaA1 PHE 32 HD2 -0.09 0.08 -0.07 -0.04 7.28 7.16 2wsaA1 PHE 32 HE2 -0.06 -0.01 -0.05 -0.04 7.38 7.21 2wsaA1 PHE 32 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.17 2wsaA1 ALA 33 H -0.01 0.03 0.14 -0.55 8.40 8.01 2wsaA1 ALA 33 HA -0.36 0.41 0.73 -0.75 4.34 4.36 2wsaA1 ALA 33 HB3 0.17 -0.02 0.06 -0.04 1.41 1.59 2wsaA1 GLY 34 H -1.42 0.43 0.31 -0.55 8.43 7.20 2wsaA1 GLY 34 HA2 -1.83 0.01 0.25 -0.51 4.01 1.93 2wsaA1 GLY 34 HA3 -0.56 0.09 0.53 -0.51 4.01 3.57 2wsaA1 PRO 35 HA 0.01 0.26 0.43 -0.51 4.44 4.62 2wsaA1 PRO 35 HB2 -0.02 0.10 -0.10 -0.04 2.28 2.22 2wsaA1 PRO 35 HB3 0.10 0.05 0.11 -0.04 2.02 2.23 2wsaA1 PRO 35 HG2 -0.09 0.05 0.01 -0.04 2.03 1.97 2wsaA1 PRO 35 HG3 -0.04 0.01 0.05 -0.04 2.03 2.01 2wsaA1 PRO 35 HD2 -0.41 0.09 0.20 -0.04 3.68 3.52 2wsaA1 PRO 35 HD3 -0.78 0.11 0.16 -0.04 3.65 3.09 2wsaA1 MET 36 H 0.02 0.14 -0.02 -0.55 8.47 8.06 2wsaA1 MET 36 HA -0.06 0.17 0.73 -0.75 4.52 4.60 2wsaA1 MET 36 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.14 2wsaA1 MET 36 HB3 -0.02 -0.01 -0.13 -0.04 2.03 1.83 2wsaA1 MET 36 HG2 0.00 -0.08 -0.34 -0.04 2.63 2.18 2wsaA1 MET 36 HG3 0.02 0.12 -0.27 -0.04 2.56 2.39 2wsaA1 MET 36 HE3 0.00 -0.02 -0.33 -0.04 2.10 1.71 2wsaA1 ASP 37 H 0.01 0.01 0.07 -0.55 8.40 7.94 2wsaA1 ASP 37 HA -0.01 0.06 0.32 -0.75 4.63 4.24 2wsaA1 ASP 37 HB2 0.05 -0.02 0.11 -0.04 2.71 2.81 2wsaA1 ASP 37 HB3 0.01 0.20 -0.08 -0.04 2.70 2.79 2wsaA1 GLU 38 H -0.02 0.06 0.09 -0.55 8.60 8.18 2wsaA1 GLU 38 HA -0.05 0.11 0.49 -0.75 4.29 4.09 2wsaA1 GLU 38 HB2 -0.05 0.15 -0.06 -0.04 2.09 2.09 2wsaA1 GLU 38 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 2wsaA1 GLU 38 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 2wsaA1 GLU 38 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 2wsaA1 PRO 39 HA -0.32 0.06 0.56 -0.51 4.44 4.23 2wsaA1 PRO 39 HB2 -0.13 -0.04 0.05 -0.04 2.28 2.12 2wsaA1 PRO 39 HB3 -0.16 0.03 0.10 -0.04 2.02 1.95 2wsaA1 PRO 39 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.00 2wsaA1 PRO 39 HG3 -0.06 0.08 0.09 -0.04 2.03 2.09 2wsaA1 PRO 39 HD2 -0.06 0.01 0.20 -0.04 3.68 3.79 2wsaA1 PRO 39 HD3 -0.06 0.20 0.21 -0.04 3.65 3.96 2wsaA1 LYS 40 H -0.80 0.20 0.21 -0.55 8.42 7.48 2wsaA1 LYS 40 HA -0.19 0.11 0.72 -0.75 4.32 4.20 2wsaA1 LYS 40 HB2 -0.65 0.03 0.01 -0.04 1.87 1.21 2wsaA1 LYS 40 HB3 -0.09 0.02 0.01 -0.04 1.79 1.70 2wsaA1 LYS 40 HG2 -0.07 -0.01 -0.03 -0.04 1.46 1.32 2wsaA1 LYS 40 HG3 -0.11 0.15 -0.23 -0.04 1.46 1.23 2wsaA1 LYS 40 HD2 0.11 0.01 -0.05 -0.04 1.69 1.72 2wsaA1 LYS 40 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 2wsaA1 LYS 40 HE2 0.12 0.00 -0.04 -0.04 2.99 3.03 2wsaA1 LYS 40 HE3 0.36 0.02 -0.07 -0.04 2.99 3.27 2wsaA1 THR 41 H -0.01 0.10 0.13 -0.55 8.28 7.94 2wsaA1 THR 41 HA 0.11 0.30 1.00 -0.75 4.39 5.05 2wsaA1 THR 41 HB 0.01 0.08 -0.01 -0.04 4.32 4.35 2wsaA1 THR 41 HG23 0.06 -0.06 -0.04 -0.04 1.22 1.14 2wsaA1 VAL 42 H 0.29 0.17 0.15 -0.55 8.24 8.30 2wsaA1 VAL 42 HA 0.22 0.21 0.43 -0.75 4.13 4.24 2wsaA1 VAL 42 HB 0.12 -0.12 0.13 -0.04 2.12 2.21 2wsaA1 VAL 42 HG13 0.05 0.01 -0.03 -0.04 0.97 0.96 2wsaA1 VAL 42 HG23 0.12 0.05 0.02 -0.04 0.95 1.10 2wsaA1 ALA 43 H 0.11 0.00 -0.17 -0.55 8.40 7.80 2wsaA1 ALA 43 HA 0.06 0.13 0.36 -0.75 4.34 4.13 2wsaA1 ALA 43 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 2wsaA1 ASP 44 H 0.11 0.04 -0.37 -0.55 8.40 7.62 2wsaA1 ASP 44 HA 0.06 0.02 0.50 -0.75 4.63 4.46 2wsaA1 ASP 44 HB2 0.14 0.24 0.11 -0.04 2.71 3.16 2wsaA1 ASP 44 HB3 0.09 0.01 0.04 -0.04 2.70 2.81 2wsaA1 ILE 45 H 0.12 0.46 -0.49 -0.55 8.25 7.79 2wsaA1 ILE 45 HA 0.10 0.09 0.57 -0.75 4.18 4.18 2wsaA1 ILE 45 HB 0.05 0.09 0.06 -0.04 1.89 2.05 2wsaA1 ILE 45 HG12 0.30 0.09 -0.04 -0.04 1.49 1.80 2wsaA1 ILE 45 HG13 0.07 -0.02 -0.22 -0.04 1.21 1.00 2wsaA1 ILE 45 HG23 -0.01 0.04 -0.11 -0.04 0.93 0.81 2wsaA1 ILE 45 HD13 0.32 -0.01 -0.19 -0.04 0.88 0.96 2wsaA1 PRO 46 HA 0.03 -0.07 0.36 -0.51 4.44 4.25 2wsaA1 PRO 46 HB2 0.03 0.15 0.01 -0.04 2.28 2.44 2wsaA1 PRO 46 HB3 0.03 -0.06 0.08 -0.04 2.02 2.04 2wsaA1 PRO 46 HG2 0.08 0.01 0.07 -0.04 2.03 2.14 2wsaA1 PRO 46 HG3 0.05 -0.00 0.10 -0.04 2.03 2.15 2wsaA1 PRO 46 HD2 0.06 0.07 0.18 -0.04 3.68 3.94 2wsaA1 PRO 46 HD3 0.07 0.25 0.30 -0.04 3.65 4.23 2wsaA1 GLU 47 H 0.02 0.03 0.20 -0.55 8.60 8.30 2wsaA1 GLU 47 HA -0.00 0.24 0.81 -0.75 4.29 4.59 2wsaA1 GLU 47 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 2wsaA1 GLU 47 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 2wsaA1 GLU 47 HG2 -0.00 -0.03 0.10 -0.04 2.34 2.36 2wsaA1 GLU 47 HG3 0.00 0.10 0.08 -0.04 2.34 2.48 2wsaA1 GLU 48 H 0.01 -0.03 -0.07 -0.55 8.60 7.98 2wsaA1 GLU 48 HA 0.02 0.09 0.52 -0.75 4.29 4.17 2wsaA1 GLU 48 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 2wsaA1 GLU 48 HB3 0.03 0.06 0.02 -0.04 1.99 2.07 2wsaA1 GLU 48 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.22 2wsaA1 GLU 48 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 2wsaA1 PRO 49 HA -0.12 0.06 0.37 -0.51 4.44 4.25 2wsaA1 PRO 49 HB2 0.22 0.02 -0.06 -0.04 2.28 2.42 2wsaA1 PRO 49 HB3 -0.38 -0.00 0.07 -0.04 2.02 1.66 2wsaA1 PRO 49 HG2 0.12 -0.02 0.06 -0.04 2.03 2.15 2wsaA1 PRO 49 HG3 -0.05 0.07 0.06 -0.04 2.03 2.06 2wsaA1 PRO 49 HD2 0.07 0.02 0.18 -0.04 3.68 3.90 2wsaA1 PRO 49 HD3 0.02 0.22 0.22 -0.04 3.65 4.07 2wsaA1 TYR 50 H -0.03 0.06 0.09 -0.55 8.29 7.86 2wsaA1 TYR 50 HA 0.08 0.11 0.45 -0.75 4.56 4.44 2wsaA1 TYR 50 HB2 -0.04 -0.01 0.04 -0.04 3.06 3.01 2wsaA1 TYR 50 HB3 0.26 -0.03 -0.02 -0.04 2.98 3.15 2wsaA1 TYR 50 HD2 0.14 0.07 -0.07 -0.04 7.15 7.25 2wsaA1 TYR 50 HE2 0.07 -0.03 -0.01 -0.04 6.85 6.84 2wsaA1 PRO 51 HA 0.08 0.05 0.38 -0.51 4.44 4.44 2wsaA1 PRO 51 HB2 -0.16 -0.04 -0.02 -0.04 2.28 2.03 2wsaA1 PRO 51 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.96 2wsaA1 PRO 51 HG2 -0.27 -0.01 0.06 -0.04 2.03 1.78 2wsaA1 PRO 51 HG3 -0.13 0.06 0.06 -0.04 2.03 1.98 2wsaA1 PRO 51 HD2 -1.44 0.04 0.18 -0.04 3.68 2.42 2wsaA1 PRO 51 HD3 -0.34 0.21 0.19 -0.04 3.65 3.67 2wsaA1 ILE 52 H 0.07 0.27 0.17 -0.55 8.25 8.21 2wsaA1 ILE 52 HA 0.07 0.08 0.61 -0.75 4.18 4.18 2wsaA1 ILE 52 HB -0.08 0.15 -0.29 -0.04 1.89 1.63 2wsaA1 ILE 52 HG12 0.06 -0.04 -0.05 -0.04 1.49 1.41 2wsaA1 ILE 52 HG13 -0.03 -0.01 0.05 -0.04 1.21 1.18 2wsaA1 ILE 52 HG23 -0.28 0.03 -0.20 -0.04 0.93 0.44 2wsaA1 ILE 52 HD13 -0.90 -0.01 -0.18 -0.04 0.88 -0.25 2wsaA1 ALA 53 H -0.02 0.11 0.08 -0.55 8.40 8.02 2wsaA1 ALA 53 HA -0.11 0.06 0.32 -0.75 4.34 3.85 2wsaA1 ALA 53 HB3 -0.38 0.01 0.10 -0.04 1.41 1.10 2wsaA1 SER 54 H -0.13 0.11 0.20 -0.55 8.46 8.09 2wsaA1 SER 54 HA -0.06 0.21 0.39 -0.75 4.49 4.28 2wsaA1 SER 54 HB2 -0.05 0.04 0.13 -0.04 3.95 4.03 2wsaA1 SER 54 HB3 -0.06 0.02 0.17 -0.04 3.93 4.02 2wsaA1 THR 55 H -0.30 -0.02 -0.34 -0.55 8.28 7.07 2wsaA1 THR 55 HA -0.09 0.16 0.69 -0.75 4.39 4.39 2wsaA1 THR 55 HB -0.13 -0.06 0.14 -0.04 4.32 4.23 2wsaA1 THR 55 HG23 -0.13 0.00 0.00 -0.04 1.22 1.05 2wsaA1 PHE 56 H -0.16 0.58 -0.26 -0.55 8.34 7.94 2wsaA1 PHE 56 HA -0.10 0.13 1.03 -0.75 4.62 4.92 2wsaA1 PHE 56 HB2 -0.21 0.05 -0.08 -0.04 3.15 2.87 2wsaA1 PHE 56 HB3 -0.24 0.01 -0.01 -0.04 3.06 2.78 2wsaA1 PHE 56 HD2 -0.12 0.05 -0.13 -0.04 7.28 7.04 2wsaA1 PHE 56 HE2 -0.07 0.01 -0.08 -0.04 7.38 7.20 2wsaA1 PHE 56 HZ -0.05 0.04 -0.07 -0.04 7.32 7.19 2wsaA1 GLU 57 H -0.01 0.49 0.28 -0.55 8.60 8.81 2wsaA1 GLU 57 HA -0.09 0.14 0.65 -0.75 4.29 4.24 2wsaA1 GLU 57 HB2 0.10 0.10 0.04 -0.04 2.09 2.29 2wsaA1 GLU 57 HB3 0.04 0.06 -0.10 -0.04 1.99 1.94 2wsaA1 GLU 57 HG2 0.02 -0.02 -0.23 -0.04 2.34 2.07 2wsaA1 GLU 57 HG3 0.07 -0.06 -0.26 -0.04 2.34 2.05 2wsaA1 TRP 58 H 0.06 0.15 0.13 -0.55 7.97 7.77 2wsaA1 TRP 58 HA 0.14 0.22 0.77 -0.75 4.62 4.99 2wsaA1 TRP 58 HB2 0.10 -0.03 0.10 -0.04 3.23 3.35 2wsaA1 TRP 58 HB3 0.10 0.05 0.02 -0.04 3.23 3.36 2wsaA1 TRP 58 HD1 0.08 -0.02 0.00 -0.04 7.22 7.24 2wsaA1 TRP 58 HE1 0.10 0.55 -0.10 -0.04 10.20 10.72 2wsaA1 TRP 58 HE3 0.07 0.23 0.01 -0.04 7.59 7.86 2wsaA1 TRP 58 HZ2 0.16 0.09 -0.18 -0.04 7.44 7.47 2wsaA1 TRP 58 HZ3 0.00 -0.04 -0.21 -0.04 7.13 6.84 2wsaA1 TRP 58 HH2 0.00 -0.01 -0.36 -0.04 7.19 6.78 2wsaA1 TRP 59 H 0.52 0.71 0.30 -0.55 7.97 8.95 2wsaA1 TRP 59 HA 0.16 0.11 0.63 -0.75 4.62 4.76 2wsaA1 TRP 59 HB2 0.10 0.05 -0.21 -0.04 3.23 3.13 2wsaA1 TRP 59 HB3 0.12 -0.05 -0.12 -0.04 3.23 3.14 2wsaA1 TRP 59 HD1 0.09 0.03 0.01 -0.04 7.22 7.31 2wsaA1 TRP 59 HE1 0.06 -0.03 -0.09 -0.04 10.20 10.10 2wsaA1 TRP 59 HE3 0.08 0.00 -0.16 -0.04 7.59 7.47 2wsaA1 TRP 59 HZ2 0.05 -0.09 -0.04 -0.04 7.44 7.32 2wsaA1 TRP 59 HZ3 0.00 0.01 -0.09 -0.04 7.13 7.00 2wsaA1 TRP 59 HH2 0.02 -0.06 0.01 -0.04 7.19 7.12 2wsaA1 THR 60 H -0.12 0.15 0.06 -0.55 8.28 7.81 2wsaA1 THR 60 HA -0.21 0.43 1.06 -0.75 4.39 4.91 2wsaA1 THR 60 HB -0.09 -0.13 0.15 -0.04 4.32 4.20 2wsaA1 THR 60 HG23 -0.08 0.07 -0.08 -0.04 1.22 1.09 2wsaA1 PRO 61 HA -1.00 -0.01 0.42 -0.51 4.44 3.34 2wsaA1 PRO 61 HB2 -0.35 -0.05 -0.24 -0.04 2.28 1.60 2wsaA1 PRO 61 HB3 -1.41 0.01 -0.04 -0.04 2.02 0.55 2wsaA1 PRO 61 HG2 -0.04 0.02 -0.07 -0.04 2.03 1.90 2wsaA1 PRO 61 HG3 -0.18 0.04 -0.11 -0.04 2.03 1.73 2wsaA1 PRO 61 HD2 -0.15 0.45 0.10 -0.04 3.68 4.04 2wsaA1 PRO 61 HD3 -0.68 0.11 -0.10 -0.04 3.65 2.94 2wsaA1 ASN 62 H -0.06 0.08 0.14 -0.55 8.53 8.15 2wsaA1 ASN 62 HA 0.04 0.26 0.79 -0.75 4.76 5.08 2wsaA1 ASN 62 HB2 0.04 0.18 0.14 -0.04 2.88 3.19 2wsaA1 ASN 62 HB3 0.06 -0.12 0.25 -0.04 2.79 2.95 2wsaA1 ASN 62 HD21 0.05 0.03 0.02 -0.04 7.03 7.09 2wsaA1 ASN 62 HD22 0.05 0.08 0.05 -0.04 7.74 7.88 2wsaA1 MET 63 H 0.15 0.42 0.02 -0.55 8.47 8.51 2wsaA1 MET 63 HA -0.03 0.06 0.22 -0.75 4.52 4.01 2wsaA1 MET 63 HB2 0.17 0.14 0.01 -0.04 2.15 2.43 2wsaA1 MET 63 HB3 -0.07 0.07 -0.15 -0.04 2.03 1.83 2wsaA1 MET 63 HG2 -0.33 0.14 -0.10 -0.04 2.63 2.29 2wsaA1 MET 63 HG3 -0.15 -0.09 -0.08 -0.04 2.56 2.20 2wsaA1 MET 63 HE3 -0.20 -0.04 -0.26 -0.04 2.10 1.56 2wsaA1 GLU 64 H 0.05 0.08 -0.62 -0.55 8.60 7.57 2wsaA1 GLU 64 HA -0.00 0.25 0.60 -0.75 4.29 4.38 2wsaA1 GLU 64 HB2 0.06 -0.05 0.01 -0.04 2.09 2.07 2wsaA1 GLU 64 HB3 0.03 0.00 0.03 -0.04 1.99 2.02 2wsaA1 GLU 64 HG2 -0.05 0.15 -0.21 -0.04 2.34 2.18 2wsaA1 GLU 64 HG3 0.14 -0.04 -0.13 -0.04 2.34 2.27 2wsaA1 ALA 65 H 0.04 0.35 -0.13 -0.55 8.40 8.10 2wsaA1 ALA 65 HA 0.03 0.06 0.23 -0.75 4.34 3.91 2wsaA1 ALA 65 HB3 0.06 0.10 0.10 -0.04 1.41 1.63 2wsaA1 ALA 66 H 0.03 0.21 0.08 -0.55 8.40 8.17 2wsaA1 ALA 66 HA 0.03 0.09 0.27 -0.75 4.34 3.97 2wsaA1 ALA 66 HB3 0.01 0.05 0.07 -0.04 1.41 1.49 2wsaA1 ASP 67 H 0.06 0.09 -0.16 -0.55 8.40 7.84 2wsaA1 ASP 67 HA 0.08 0.11 0.44 -0.75 4.63 4.52 2wsaA1 ASP 67 HB2 0.06 0.05 0.05 -0.04 2.71 2.83 2wsaA1 ASP 67 HB3 0.09 -0.05 -0.00 -0.04 2.70 2.70 2wsaA1 ASP 68 H 0.13 0.13 -0.12 -0.55 8.40 7.98 2wsaA1 ASP 68 HA 0.36 0.10 0.47 -0.75 4.63 4.80 2wsaA1 ASP 68 HB2 0.10 0.22 0.20 -0.04 2.71 3.18 2wsaA1 ASP 68 HB3 0.05 -0.00 -0.07 -0.04 2.70 2.64 2wsaA1 ILE 69 H 0.06 0.53 -0.12 -0.55 8.25 8.17 2wsaA1 ILE 69 HA -0.04 0.07 0.31 -0.75 4.18 3.76 2wsaA1 ILE 69 HB 0.04 0.05 0.03 -0.04 1.89 1.96 2wsaA1 ILE 69 HG12 -0.04 0.14 -0.09 -0.04 1.49 1.46 2wsaA1 ILE 69 HG13 0.01 0.03 -0.12 -0.04 1.21 1.08 2wsaA1 ILE 69 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 2wsaA1 ILE 69 HD13 0.00 -0.05 -0.35 -0.04 0.88 0.45 2wsaA1 HIS 70 H 0.16 0.49 -0.23 -0.55 8.41 8.28 2wsaA1 HIS 70 HA 0.09 -0.02 0.39 -0.75 4.63 4.34 2wsaA1 HIS 70 HB2 0.01 -0.02 0.12 -0.04 3.26 3.34 2wsaA1 HIS 70 HB3 0.05 0.09 0.19 -0.04 3.20 3.48 2wsaA1 HIS 70 HD2 0.06 0.03 -0.14 -0.04 6.97 6.88 2wsaA1 HIS 70 HE1 0.10 0.02 -0.01 -0.04 7.75 7.82 2wsaA1 ALA 71 H 0.17 0.52 -0.12 -0.55 8.40 8.42 2wsaA1 ALA 71 HA 0.01 0.02 0.52 -0.75 4.34 4.13 2wsaA1 ALA 71 HB3 0.18 0.02 0.11 -0.04 1.41 1.68 2wsaA1 ILE 72 H -0.01 0.52 -0.13 -0.55 8.25 8.08 2wsaA1 ILE 72 HA -0.20 0.03 0.42 -0.75 4.18 3.67 2wsaA1 ILE 72 HB -0.31 0.06 0.08 -0.04 1.89 1.68 2wsaA1 ILE 72 HG12 -0.16 0.09 -0.02 -0.04 1.49 1.35 2wsaA1 ILE 72 HG13 -0.67 0.01 -0.09 -0.04 1.21 0.42 2wsaA1 ILE 72 HG23 -1.00 -0.00 -0.16 -0.04 0.93 -0.27 2wsaA1 ILE 72 HD13 -0.24 -0.01 -0.09 -0.04 0.88 0.50 2wsaA1 TYR 73 H -0.01 0.72 -0.06 -0.55 8.29 8.39 2wsaA1 TYR 73 HA -0.14 0.02 0.38 -0.75 4.56 4.06 2wsaA1 TYR 73 HB2 -0.07 -0.07 0.01 -0.04 3.06 2.89 2wsaA1 TYR 73 HB3 -0.16 0.09 0.18 -0.04 2.98 3.05 2wsaA1 TYR 73 HD2 -0.16 0.12 -0.07 -0.04 7.15 7.00 2wsaA1 TYR 73 HE2 0.03 0.07 -0.11 -0.04 6.85 6.80 2wsaA1 GLU 74 H -0.17 0.55 -0.21 -0.55 8.60 8.22 2wsaA1 GLU 74 HA -0.41 0.02 0.43 -0.75 4.29 3.58 2wsaA1 GLU 74 HB2 -0.12 0.11 0.14 -0.04 2.09 2.18 2wsaA1 GLU 74 HB3 -0.10 -0.04 -0.02 -0.04 1.99 1.80 2wsaA1 GLU 74 HG2 -0.11 -0.05 0.02 -0.04 2.34 2.17 2wsaA1 GLU 74 HG3 -0.51 0.19 0.07 -0.04 2.34 2.05 2wsaA1 LEU 75 H -0.12 0.43 -0.12 -0.55 8.37 8.01 2wsaA1 LEU 75 HA -0.06 0.00 0.38 -0.75 4.35 3.92 2wsaA1 LEU 75 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.60 2wsaA1 LEU 75 HB3 -0.10 0.15 0.08 -0.04 1.64 1.73 2wsaA1 LEU 75 HG 0.02 -0.00 -0.48 -0.04 1.64 1.13 2wsaA1 LEU 75 HD13 0.06 0.00 -0.25 -0.04 0.93 0.70 2wsaA1 LEU 75 HD23 0.08 -0.00 -0.28 -0.04 0.89 0.64 2wsaA1 LEU 76 H -0.18 0.59 -0.16 -0.55 8.37 8.07 2wsaA1 LEU 76 HA 0.03 -0.01 0.37 -0.75 4.35 3.99 2wsaA1 LEU 76 HB2 -0.17 0.09 0.07 -0.04 1.64 1.60 2wsaA1 LEU 76 HB3 -0.07 -0.09 -0.01 -0.04 1.64 1.43 2wsaA1 LEU 76 HG -0.22 0.11 -0.03 -0.04 1.64 1.46 2wsaA1 LEU 76 HD13 -0.45 -0.02 -0.11 -0.04 0.93 0.30 2wsaA1 LEU 76 HD23 -0.27 0.00 -0.12 -0.04 0.89 0.47 2wsaA1 ARG 77 H -0.34 0.72 -0.06 -0.55 8.46 8.22 2wsaA1 ARG 77 HA -0.06 0.08 0.44 -0.75 4.34 4.05 2wsaA1 ARG 77 HB2 -0.80 0.00 0.12 -0.04 1.90 1.18 2wsaA1 ARG 77 HB3 -0.38 0.06 0.17 -0.04 1.80 1.61 2wsaA1 ARG 77 HG2 -0.06 0.03 -0.16 -0.04 1.67 1.43 2wsaA1 ARG 77 HG3 -0.05 -0.05 0.03 -0.04 1.67 1.56 2wsaA1 ARG 77 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 2wsaA1 ARG 77 HD3 -0.04 -0.06 -0.03 -0.04 3.22 3.04 2wsaA1 ASP 78 H -0.11 0.41 -0.36 -0.55 8.40 7.80 2wsaA1 ASP 78 HA -0.04 0.12 0.59 -0.75 4.63 4.55 2wsaA1 ASP 78 HB2 -0.10 0.09 0.10 -0.04 2.71 2.75 2wsaA1 ASP 78 HB3 -0.08 -0.10 0.09 -0.04 2.70 2.57 2wsaA1 ASN 79 H 0.01 0.25 -0.17 -0.55 8.53 8.07 2wsaA1 ASN 79 HA -0.03 0.14 0.95 -0.75 4.76 5.06 2wsaA1 ASN 79 HB2 -0.01 0.14 -0.10 -0.04 2.88 2.87 2wsaA1 ASN 79 HB3 -0.03 -0.01 0.07 -0.04 2.79 2.78 2wsaA1 ASN 79 HD21 -0.31 -0.06 -0.05 -0.04 7.03 6.56 2wsaA1 ASN 79 HD22 -0.12 0.46 0.09 -0.04 7.74 8.13 2wsaA1 TYR 80 H 0.19 0.52 0.10 -0.55 8.29 8.54 2wsaA1 TYR 80 HA 0.10 0.12 0.74 -0.75 4.56 4.76 2wsaA1 TYR 80 HB2 0.14 -0.06 0.17 -0.04 3.06 3.27 2wsaA1 TYR 80 HB3 0.23 0.13 0.14 -0.04 2.98 3.44 2wsaA1 TYR 80 HD2 0.39 0.06 0.01 -0.04 7.15 7.56 2wsaA1 TYR 80 HE2 0.25 0.12 -0.03 -0.04 6.85 7.15 2wsaA1 VAL 81 H -0.77 0.04 0.16 -0.55 8.24 7.12 2wsaA1 VAL 81 HA -0.20 0.04 0.30 -0.75 4.13 3.52 2wsaA1 VAL 81 HB -0.33 -0.08 0.17 -0.04 2.12 1.84 2wsaA1 VAL 81 HG13 -0.24 -0.01 -0.10 -0.04 0.97 0.58 2wsaA1 VAL 81 HG23 -0.56 0.00 0.11 -0.04 0.95 0.46 2wsaA1 GLU 82 H -0.11 0.16 0.28 -0.55 8.60 8.38 2wsaA1 GLU 82 HA -0.13 0.32 1.14 -0.75 4.29 4.87 2wsaA1 GLU 82 HB2 -0.06 -0.04 0.12 -0.04 2.09 2.08 2wsaA1 GLU 82 HB3 -0.06 -0.10 0.18 -0.04 1.99 1.96 2wsaA1 GLU 82 HG2 -0.04 0.02 -0.03 -0.04 2.34 2.25 2wsaA1 GLU 82 HG3 -0.04 0.17 -0.12 -0.04 2.34 2.31 2wsaA1 ASP 83 H -0.05 0.24 0.26 -0.55 8.40 8.31 2wsaA1 ASP 83 HA -0.05 0.15 0.72 -0.75 4.63 4.70 2wsaA1 ASP 83 HB2 -0.00 -0.03 0.20 -0.04 2.71 2.84 2wsaA1 ASP 83 HB3 0.07 0.09 0.16 -0.04 2.70 2.98 2wsaA1 ASP 84 H -0.03 0.13 0.17 -0.55 8.40 8.13 2wsaA1 ASP 84 HA -0.03 0.18 0.44 -0.75 4.63 4.47 2wsaA1 ASP 84 HB2 -0.02 -0.05 0.17 -0.04 2.71 2.77 2wsaA1 ASP 84 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 2wsaA1 ASP 85 H -0.06 -0.02 -0.17 -0.55 8.40 7.60 2wsaA1 ASP 85 HA -0.06 0.29 0.83 -0.75 4.63 4.95 2wsaA1 ASP 85 HB2 -0.10 -0.05 0.04 -0.04 2.71 2.55 2wsaA1 ASP 85 HB3 -0.08 0.08 0.12 -0.04 2.70 2.78 2wsaA1 SER 86 H -0.08 0.29 -0.54 -0.55 8.46 7.59 2wsaA1 SER 86 HA -0.09 0.05 0.24 -0.75 4.49 3.94 2wsaA1 SER 86 HB2 -0.06 0.09 -0.12 -0.04 3.95 3.81 2wsaA1 SER 86 HB3 -0.06 0.02 0.11 -0.04 3.93 3.96 2wsaA1 MET 87 H -0.25 -0.12 -0.18 -0.55 8.47 7.38 2wsaA1 MET 87 HA -0.33 0.18 0.88 -0.75 4.52 4.50 2wsaA1 MET 87 HB2 -1.03 -0.10 0.00 -0.04 2.15 0.97 2wsaA1 MET 87 HB3 -1.20 0.07 0.00 -0.04 2.03 0.86 2wsaA1 MET 87 HG2 -0.27 0.08 -0.07 -0.04 2.63 2.32 2wsaA1 MET 87 HG3 -0.26 -0.07 -0.30 -0.04 2.56 1.89 2wsaA1 MET 87 HE3 -0.19 -0.00 -0.04 -0.04 2.10 1.83 2wsaA1 PHE 88 H -0.19 -0.06 0.16 -0.55 8.34 7.71 2wsaA1 PHE 88 HA -0.01 0.51 1.03 -0.75 4.62 5.39 2wsaA1 PHE 88 HB2 -0.06 -0.14 -0.00 -0.04 3.15 2.90 2wsaA1 PHE 88 HB3 -0.02 0.04 -0.08 -0.04 3.06 2.96 2wsaA1 PHE 88 HD2 0.02 0.03 -0.07 -0.04 7.28 7.21 2wsaA1 PHE 88 HE2 0.04 0.04 -0.08 -0.04 7.38 7.34 2wsaA1 PHE 88 HZ 0.09 0.12 -0.36 -0.04 7.32 7.12 2wsaA1 ARG 89 H 0.13 0.51 0.23 -0.55 8.46 8.77 2wsaA1 ARG 89 HA -0.07 0.30 1.07 -0.75 4.34 4.89 2wsaA1 ARG 89 HB2 0.01 -0.07 -0.18 -0.04 1.90 1.62 2wsaA1 ARG 89 HB3 0.05 -0.03 0.05 -0.04 1.80 1.83 2wsaA1 ARG 89 HG2 0.10 0.19 -0.20 -0.04 1.67 1.72 2wsaA1 ARG 89 HG3 0.03 0.11 -0.29 -0.04 1.67 1.48 2wsaA1 ARG 89 HD2 0.04 -0.15 -0.44 -0.04 3.22 2.63 2wsaA1 ARG 89 HD3 0.01 -0.07 -0.19 -0.04 3.22 2.93 2wsaA1 PHE 90 H -0.11 0.52 0.19 -0.55 8.34 8.39 2wsaA1 PHE 90 HA 0.04 0.00 0.38 -0.75 4.62 4.28 2wsaA1 PHE 90 HB2 0.38 -0.03 0.13 -0.04 3.15 3.59 2wsaA1 PHE 90 HB3 0.20 -0.08 -0.01 -0.04 3.06 3.12 2wsaA1 PHE 90 HD2 0.06 -0.01 -0.02 -0.04 7.28 7.27 2wsaA1 PHE 90 HE2 0.07 -0.01 -0.06 -0.04 7.38 7.34 2wsaA1 PHE 90 HZ 0.05 -0.02 -0.08 -0.04 7.32 7.22 2wsaA1 ASN 91 H 0.16 0.62 0.25 -0.55 8.53 9.01 2wsaA1 ASN 91 HA 0.15 0.18 0.76 -0.75 4.76 5.10 2wsaA1 ASN 91 HB2 0.12 -0.02 -0.05 -0.04 2.88 2.89 2wsaA1 ASN 91 HB3 0.12 0.00 0.02 -0.04 2.79 2.89 2wsaA1 ASN 91 HD21 0.19 -0.04 -0.03 -0.04 7.03 7.10 2wsaA1 ASN 91 HD22 0.12 -0.03 -0.08 -0.04 7.74 7.71 2wsaA1 TYR 92 H 0.35 0.09 -0.13 -0.55 8.29 8.05 2wsaA1 TYR 92 HA -0.11 0.03 0.55 -0.75 4.56 4.28 2wsaA1 TYR 92 HB2 -0.02 -0.00 0.04 -0.04 3.06 3.03 2wsaA1 TYR 92 HB3 -0.09 0.02 -0.06 -0.04 2.98 2.81 2wsaA1 TYR 92 HD2 -0.57 0.02 -0.03 -0.04 7.15 6.53 2wsaA1 TYR 92 HE2 -0.03 -0.04 -0.02 -0.04 6.85 6.72 2wsaA1 SER 93 H 0.20 0.12 0.26 -0.55 8.46 8.50 2wsaA1 SER 93 HA 0.18 0.21 0.41 -0.75 4.49 4.54 2wsaA1 SER 93 HB2 0.05 -0.07 0.18 -0.04 3.95 4.07 2wsaA1 SER 93 HB3 0.14 0.19 0.19 -0.04 3.93 4.41 2wsaA1 GLU 94 H -0.22 0.20 0.15 -0.55 8.60 8.19 2wsaA1 GLU 94 HA 0.02 0.14 0.45 -0.75 4.29 4.15 2wsaA1 GLU 94 HB2 -0.10 -0.01 0.10 -0.04 2.09 2.03 2wsaA1 GLU 94 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.86 2wsaA1 GLU 94 HG2 -0.07 0.03 -0.12 -0.04 2.34 2.14 2wsaA1 GLU 94 HG3 -0.69 0.03 0.06 -0.04 2.34 1.71 2wsaA1 GLU 95 H 0.03 0.11 -0.13 -0.55 8.60 8.07 2wsaA1 GLU 95 HA 0.03 0.06 0.37 -0.75 4.29 4.00 2wsaA1 GLU 95 HB2 0.03 0.03 0.05 -0.04 2.09 2.16 2wsaA1 GLU 95 HB3 -0.02 0.09 -0.00 -0.04 1.99 2.01 2wsaA1 GLU 95 HG2 -0.03 0.08 0.01 -0.04 2.34 2.36 2wsaA1 GLU 95 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.23 2wsaA1 PHE 96 H 0.28 0.01 -0.30 -0.55 8.34 7.78 2wsaA1 PHE 96 HA 0.27 0.08 0.37 -0.75 4.62 4.58 2wsaA1 PHE 96 HB2 0.19 0.00 0.19 -0.04 3.15 3.49 2wsaA1 PHE 96 HB3 0.26 0.10 0.08 -0.04 3.06 3.46 2wsaA1 PHE 96 HD2 0.29 0.08 -0.13 -0.04 7.28 7.48 2wsaA1 PHE 96 HE2 0.45 -0.02 -0.08 -0.04 7.38 7.69 2wsaA1 PHE 96 HZ 0.09 -0.07 -0.08 -0.04 7.32 7.23 2wsaA1 LEU 97 H 0.24 0.54 -0.22 -0.55 8.37 8.38 2wsaA1 LEU 97 HA 0.05 0.03 0.30 -0.75 4.35 3.98 2wsaA1 LEU 97 HB2 -0.03 0.03 0.08 -0.04 1.64 1.67 2wsaA1 LEU 97 HB3 -0.22 -0.02 -0.04 -0.04 1.64 1.32 2wsaA1 LEU 97 HG 0.06 0.18 -0.13 -0.04 1.64 1.70 2wsaA1 LEU 97 HD13 -0.09 -0.02 -0.15 -0.04 0.93 0.63 2wsaA1 LEU 97 HD23 -0.72 -0.01 -0.10 -0.04 0.89 0.01 2wsaA1 GLN 98 H 0.06 0.43 -0.20 -0.55 8.47 8.21 2wsaA1 GLN 98 HA -0.05 0.11 0.38 -0.75 4.36 4.04 2wsaA1 GLN 98 HB2 0.00 -0.08 0.10 -0.04 2.15 2.13 2wsaA1 GLN 98 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 2wsaA1 GLN 98 HG2 0.01 0.07 -0.17 -0.04 2.40 2.27 2wsaA1 GLN 98 HG3 -0.04 0.16 0.15 -0.04 2.39 2.62 2wsaA1 GLN 98 HE21 0.00 -0.10 0.01 -0.04 6.97 6.84 2wsaA1 GLN 98 HE22 -0.01 0.11 0.00 -0.04 7.69 7.75 2wsaA1 TRP 99 H 0.21 0.44 -0.20 -0.55 7.97 7.87 2wsaA1 TRP 99 HA -0.08 0.03 0.40 -0.75 4.62 4.21 2wsaA1 TRP 99 HB2 -0.21 -0.06 0.07 -0.04 3.23 2.99 2wsaA1 TRP 99 HB3 -0.27 0.06 0.17 -0.04 3.23 3.15 2wsaA1 TRP 99 HD1 -0.71 -0.05 -0.02 -0.04 7.22 6.39 2wsaA1 TRP 99 HE1 -0.38 0.53 0.04 -0.04 10.20 10.34 2wsaA1 TRP 99 HE3 -1.14 0.01 -0.02 -0.04 7.59 6.40 2wsaA1 TRP 99 HZ2 0.19 0.30 0.03 -0.04 7.44 7.92 2wsaA1 TRP 99 HZ3 -0.92 -0.07 -0.08 -0.04 7.13 6.02 2wsaA1 TRP 99 HH2 -0.44 -0.06 -0.08 -0.04 7.19 6.57 2wsaA1 ALA 100 H 0.09 0.68 -0.04 -0.55 8.40 8.57 2wsaA1 ALA 100 HA -0.52 0.03 0.30 -0.75 4.34 3.39 2wsaA1 ALA 100 HB3 0.19 -0.03 -0.01 -0.04 1.41 1.52 2wsaA1 LEU 101 H -0.07 0.41 -0.38 -0.55 8.37 7.78 2wsaA1 LEU 101 HA 0.02 0.19 0.58 -0.75 4.35 4.38 2wsaA1 LEU 101 HB2 -0.23 0.09 0.02 -0.04 1.64 1.48 2wsaA1 LEU 101 HB3 -0.53 -0.06 0.03 -0.04 1.64 1.05 2wsaA1 LEU 101 HG -0.06 -0.04 -0.13 -0.04 1.64 1.37 2wsaA1 LEU 101 HD13 -0.20 -0.03 -0.10 -0.04 0.93 0.56 2wsaA1 LEU 101 HD23 0.20 0.04 -0.26 -0.04 0.89 0.82 2wsaA1 CYS 102 H -0.20 0.35 -0.29 -0.55 8.50 7.81 2wsaA1 CYS 102 HA -1.10 0.16 0.92 -0.75 4.58 3.80 2wsaA1 CYS 102 HB2 -0.27 0.13 0.13 -0.04 2.97 2.92 2wsaA1 CYS 102 HB3 -0.74 -0.12 0.11 -0.04 2.97 2.17 2wsaA1 PRO 103 HA -1.68 0.08 0.53 -0.51 4.44 2.86 2wsaA1 PRO 103 HB2 -0.34 0.00 0.01 -0.04 2.28 1.91 2wsaA1 PRO 103 HB3 -0.74 0.04 -0.01 -0.04 2.02 1.27 2wsaA1 PRO 103 HG2 -0.02 0.00 -0.11 -0.04 2.03 1.86 2wsaA1 PRO 103 HG3 0.04 0.10 -0.02 -0.04 2.03 2.11 2wsaA1 PRO 103 HD2 -0.08 0.21 -0.44 -0.04 3.68 3.32 2wsaA1 PRO 103 HD3 -0.17 0.29 -0.43 -0.04 3.65 3.29 2wsaA1 PRO 104 HA -0.08 -0.04 0.30 -0.51 4.44 4.11 2wsaA1 PRO 104 HB2 -0.04 0.00 -0.33 -0.04 2.28 1.88 2wsaA1 PRO 104 HB3 -0.05 -0.04 -0.32 -0.04 2.02 1.57 2wsaA1 PRO 104 HG2 -0.08 -0.10 0.44 -0.04 2.03 2.26 2wsaA1 PRO 104 HG3 -0.12 0.07 0.06 -0.04 2.03 1.99 2wsaA1 PRO 104 HD2 -0.30 0.11 -2.80 -0.04 3.68 0.64 2wsaA1 PRO 104 HD3 -0.81 0.16 0.11 -0.04 3.65 3.07 2wsaA1 ASN 105 H -0.04 0.06 0.15 -0.55 8.53 8.16 2wsaA1 ASN 105 HA -0.14 -0.00 0.31 -0.75 4.76 4.17 2wsaA1 ASN 105 HB2 -0.06 0.18 -0.13 -0.04 2.88 2.83 2wsaA1 ASN 105 HB3 -0.12 0.02 0.14 -0.04 2.79 2.79 2wsaA1 ASN 105 HD21 -0.03 -0.07 -0.11 -0.04 7.03 6.78 2wsaA1 ASN 105 HD22 -0.01 0.09 -0.23 -0.04 7.74 7.54 2wsaA1 TYR 106 H 0.14 0.25 -0.19 -0.55 8.29 7.93 2wsaA1 TYR 106 HA -0.23 0.09 0.43 -0.75 4.56 4.10 2wsaA1 TYR 106 HB2 -0.08 0.10 0.14 -0.04 3.06 3.18 2wsaA1 TYR 106 HB3 -0.12 0.18 0.00 -0.04 2.98 2.99 2wsaA1 TYR 106 HD2 -0.18 0.15 -0.15 -0.04 7.15 6.93 2wsaA1 TYR 106 HE2 -0.06 -0.09 -0.07 -0.04 6.85 6.60 2wsaA1 ILE 107 H -0.45 0.24 0.14 -0.55 8.25 7.64 2wsaA1 ILE 107 HA -0.67 0.19 0.88 -0.75 4.18 3.82 2wsaA1 ILE 107 HB -2.03 0.02 0.14 -0.04 1.89 -0.02 2wsaA1 ILE 107 HG12 -0.81 0.00 -0.01 -0.04 1.49 0.64 2wsaA1 ILE 107 HG13 -0.67 0.13 -0.26 -0.04 1.21 0.37 2wsaA1 ILE 107 HG23 -0.76 -0.05 -0.06 -0.04 0.93 0.02 2wsaA1 ILE 107 HD13 -1.42 0.00 -0.00 -0.04 0.88 -0.58 2wsaA1 PRO 108 HA -0.28 0.09 0.40 -0.51 4.44 4.15 2wsaA1 PRO 108 HB2 -0.19 0.03 0.08 -0.04 2.28 2.15 2wsaA1 PRO 108 HB3 -0.09 -0.03 0.09 -0.04 2.02 1.95 2wsaA1 PRO 108 HG2 -0.30 0.02 0.07 -0.04 2.03 1.78 2wsaA1 PRO 108 HG3 -0.45 -0.01 0.03 -0.04 2.03 1.56 2wsaA1 PRO 108 HD2 -0.47 0.10 0.22 -0.04 3.68 3.48 2wsaA1 PRO 108 HD3 -0.97 0.38 0.00 -0.04 3.65 3.02 2wsaA1 ASP 109 H -0.27 0.10 -0.25 -0.55 8.40 7.43 2wsaA1 ASP 109 HA -0.07 0.06 0.28 -0.75 4.63 4.15 2wsaA1 ASP 109 HB2 -0.11 -0.06 0.06 -0.04 2.71 2.56 2wsaA1 ASP 109 HB3 -0.02 0.07 -0.07 -0.04 2.70 2.64 2wsaA1 TRP 110 H -0.12 0.41 -0.44 -0.55 7.97 7.27 2wsaA1 TRP 110 HA -0.14 0.11 0.65 -0.75 4.62 4.48 2wsaA1 TRP 110 HB2 -0.14 0.26 0.13 -0.04 3.23 3.43 2wsaA1 TRP 110 HB3 -0.06 -0.19 0.21 -0.04 3.23 3.15 2wsaA1 TRP 110 HD1 -0.16 -0.04 -0.48 -0.04 7.22 6.50 2wsaA1 TRP 110 HE1 -0.15 0.21 -0.12 -0.04 10.20 10.09 2wsaA1 TRP 110 HE3 -0.02 0.01 -0.48 -0.04 7.59 7.06 2wsaA1 TRP 110 HZ2 -0.13 0.07 -0.02 -0.04 7.44 7.32 2wsaA1 TRP 110 HZ3 -0.02 0.03 -0.43 -0.04 7.13 6.67 2wsaA1 TRP 110 HH2 -0.06 0.05 -0.16 -0.04 7.19 6.98 2wsaA1 HIS 111 H -0.02 0.48 -0.26 -0.55 8.41 8.08 2wsaA1 HIS 111 HA -0.05 0.10 1.02 -0.75 4.63 4.94 2wsaA1 HIS 111 HB2 0.04 0.11 0.28 -0.04 3.26 3.66 2wsaA1 HIS 111 HB3 0.20 -0.11 0.08 -0.04 3.20 3.33 2wsaA1 HIS 111 HD2 0.14 0.05 -0.20 -0.04 6.97 6.91 2wsaA1 HIS 111 HE1 -0.08 -0.04 -0.10 -0.04 7.75 7.49 2wsaA1 VAL 112 H -0.23 0.69 0.35 -0.55 8.24 8.50 2wsaA1 VAL 112 HA 0.06 0.18 0.82 -0.75 4.13 4.43 2wsaA1 VAL 112 HB -0.09 -0.05 0.12 -0.04 2.12 2.06 2wsaA1 VAL 112 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.76 2wsaA1 VAL 112 HG23 -0.11 0.04 -0.26 -0.04 0.95 0.58 2wsaA1 ALA 113 H 0.24 0.68 0.47 -0.55 8.40 9.24 2wsaA1 ALA 113 HA 0.35 0.22 1.12 -0.75 4.34 5.28 2wsaA1 ALA 113 HB3 0.43 -0.02 0.09 -0.04 1.41 1.87 2wsaA1 VAL 114 H 0.18 0.46 0.31 -0.55 8.24 8.64 2wsaA1 VAL 114 HA 0.01 0.32 0.86 -0.75 4.13 4.56 2wsaA1 VAL 114 HB -0.16 -0.12 0.06 -0.04 2.12 1.85 2wsaA1 VAL 114 HG13 -0.50 -0.00 -0.17 -0.04 0.97 0.25 2wsaA1 VAL 114 HG23 -0.35 0.01 -0.19 -0.04 0.95 0.38 2wsaA1 ARG 115 H 0.01 0.68 0.23 -0.55 8.46 8.82 2wsaA1 ARG 115 HA -0.06 0.19 1.00 -0.75 4.34 4.72 2wsaA1 ARG 115 HB2 -0.10 0.02 -0.26 -0.04 1.90 1.52 2wsaA1 ARG 115 HB3 -0.06 -0.01 -0.19 -0.04 1.80 1.49 2wsaA1 ARG 115 HG2 0.11 -0.05 -0.24 -0.04 1.67 1.45 2wsaA1 ARG 115 HG3 0.03 0.04 -0.12 -0.04 1.67 1.58 2wsaA1 ARG 115 HD2 -0.09 0.02 -0.19 -0.04 3.22 2.91 2wsaA1 ARG 115 HD3 -0.14 0.02 -0.22 -0.04 3.22 2.84 2wsaA1 ARG 116 H -0.06 0.69 0.16 -0.55 8.46 8.70 2wsaA1 ARG 116 HA 0.20 0.19 0.73 -0.75 4.34 4.70 2wsaA1 ARG 116 HB2 -0.00 0.09 0.11 -0.04 1.90 2.05 2wsaA1 ARG 116 HB3 -0.01 -0.25 0.16 -0.04 1.80 1.66 2wsaA1 ARG 116 HG2 0.07 -0.03 0.07 -0.04 1.67 1.74 2wsaA1 ARG 116 HG3 0.17 0.06 0.05 -0.04 1.67 1.91 2wsaA1 ARG 116 HD2 -0.00 -0.13 -0.01 -0.04 3.22 3.04 2wsaA1 ARG 116 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 2wsaA1 LYS 117 H 0.09 0.75 0.26 -0.55 8.42 8.96 2wsaA1 LYS 117 HA -0.00 0.07 0.11 -0.75 4.32 3.74 2wsaA1 LYS 117 HB2 0.01 0.11 -0.05 -0.04 1.87 1.90 2wsaA1 LYS 117 HB3 -0.00 -0.02 -0.12 -0.04 1.79 1.61 2wsaA1 LYS 117 HG2 0.01 -0.05 -0.07 -0.04 1.46 1.31 2wsaA1 LYS 117 HG3 0.02 0.02 -0.36 -0.04 1.46 1.11 2wsaA1 LYS 117 HD2 -0.00 0.25 -0.03 -0.04 1.69 1.87 2wsaA1 LYS 117 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.57 2wsaA1 LYS 117 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.90 2wsaA1 LYS 117 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2wsaA1 ALA 118 H 0.00 0.09 -0.14 -0.55 8.40 7.80 2wsaA1 ALA 118 HA -0.01 0.10 0.27 -0.75 4.34 3.94 2wsaA1 ALA 118 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 2wsaA1 ASP 119 H -0.02 0.02 -0.14 -0.55 8.40 7.72 2wsaA1 ASP 119 HA -0.03 0.24 0.77 -0.75 4.63 4.85 2wsaA1 ASP 119 HB2 -0.03 0.04 0.10 -0.04 2.71 2.77 2wsaA1 ASP 119 HB3 -0.02 0.02 -0.11 -0.04 2.70 2.55 2wsaA1 LYS 120 H -0.05 0.24 -0.22 -0.55 8.42 7.84 2wsaA1 LYS 120 HA -0.10 0.18 0.21 -0.75 4.32 3.85 2wsaA1 LYS 120 HB2 -0.12 0.12 -0.26 -0.04 1.87 1.57 2wsaA1 LYS 120 HB3 -0.23 -0.07 0.10 -0.04 1.79 1.55 2wsaA1 LYS 120 HG2 -0.14 0.03 -0.09 -0.04 1.46 1.23 2wsaA1 LYS 120 HG3 -0.09 0.06 -0.24 -0.04 1.46 1.15 2wsaA1 LYS 120 HD2 -0.12 -0.01 -0.11 -0.04 1.69 1.41 2wsaA1 LYS 120 HD3 -0.24 -0.05 -0.06 -0.04 1.68 1.28 2wsaA1 LYS 120 HE2 -0.13 0.01 -0.06 -0.04 2.99 2.77 2wsaA1 LYS 120 HE3 -0.07 0.04 -0.06 -0.04 2.99 2.86 2wsaA1 LYS 121 H -0.05 -0.05 -0.28 -0.55 8.42 7.49 2wsaA1 LYS 121 HA -0.05 0.08 0.52 -0.75 4.32 4.12 2wsaA1 LYS 121 HB2 -0.04 0.04 0.04 -0.04 1.87 1.87 2wsaA1 LYS 121 HB3 -0.05 -0.12 0.09 -0.04 1.79 1.67 2wsaA1 LYS 121 HG2 -0.11 -0.03 -0.06 -0.04 1.46 1.22 2wsaA1 LYS 121 HG3 -0.09 0.04 -0.39 -0.04 1.46 0.97 2wsaA1 LYS 121 HD2 0.01 0.05 0.05 -0.04 1.69 1.75 2wsaA1 LYS 121 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 2wsaA1 LYS 121 HE2 -0.08 -0.04 -0.01 -0.04 2.99 2.82 2wsaA1 LYS 121 HE3 -0.25 0.01 -0.02 -0.04 2.99 2.69 2wsaA1 LEU 122 H -0.02 0.13 0.21 -0.55 8.37 8.14 2wsaA1 LEU 122 HA 0.00 0.12 0.72 -0.75 4.35 4.44 2wsaA1 LEU 122 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 2wsaA1 LEU 122 HB3 0.04 -0.02 0.17 -0.04 1.64 1.78 2wsaA1 LEU 122 HG 0.10 -0.02 -0.20 -0.04 1.64 1.47 2wsaA1 LEU 122 HD13 0.29 0.05 0.02 -0.04 0.93 1.25 2wsaA1 LEU 122 HD23 0.08 -0.02 -0.13 -0.04 0.89 0.79 2wsaA1 LEU 123 H 0.01 0.68 0.47 -0.55 8.37 8.98 2wsaA1 LEU 123 HA 0.03 0.17 0.97 -0.75 4.35 4.76 2wsaA1 LEU 123 HB2 -0.28 0.05 -0.09 -0.04 1.64 1.28 2wsaA1 LEU 123 HB3 -0.22 -0.08 -0.00 -0.04 1.64 1.30 2wsaA1 LEU 123 HG -0.16 0.13 -0.20 -0.04 1.64 1.36 2wsaA1 LEU 123 HD13 -0.55 -0.02 -0.18 -0.04 0.93 0.14 2wsaA1 LEU 123 HD23 -0.19 0.02 -0.20 -0.04 0.89 0.48 2wsaA1 ALA 124 H 0.07 0.31 0.37 -0.55 8.40 8.62 2wsaA1 ALA 124 HA 0.11 0.30 0.75 -0.75 4.34 4.74 2wsaA1 ALA 124 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 2wsaA1 PHE 125 H 0.20 0.57 0.43 -0.55 8.34 8.99 2wsaA1 PHE 125 HA 0.08 0.30 0.94 -0.75 4.62 5.19 2wsaA1 PHE 125 HB2 0.04 -0.07 -0.16 -0.04 3.15 2.93 2wsaA1 PHE 125 HB3 0.01 0.04 0.04 -0.04 3.06 3.11 2wsaA1 PHE 125 HD2 -0.02 0.08 -0.08 -0.04 7.28 7.22 2wsaA1 PHE 125 HE2 -0.14 -0.03 -0.16 -0.04 7.38 7.00 2wsaA1 PHE 125 HZ -0.23 -0.01 -0.10 -0.04 7.32 6.94 2wsaA1 ILE 126 H -0.62 0.72 0.40 -0.55 8.25 8.19 2wsaA1 ILE 126 HA -0.26 0.08 0.13 -0.75 4.18 3.38 2wsaA1 ILE 126 HB -0.09 -0.03 0.06 -0.04 1.89 1.79 2wsaA1 ILE 126 HG12 -0.16 0.07 -0.11 -0.04 1.49 1.25 2wsaA1 ILE 126 HG13 -0.10 -0.05 0.02 -0.04 1.21 1.04 2wsaA1 ILE 126 HG23 -0.14 0.04 -0.09 -0.04 0.93 0.70 2wsaA1 ILE 126 HD13 -0.13 -0.01 -0.13 -0.04 0.88 0.57 2wsaA1 ALA 127 H -0.19 0.50 0.26 -0.55 8.40 8.44 2wsaA1 ALA 127 HA -0.13 0.35 1.26 -0.75 4.34 5.07 2wsaA1 ALA 127 HB3 -0.08 -0.01 -0.06 -0.04 1.41 1.22 2wsaA1 GLY 128 H 0.18 0.69 0.32 -0.55 8.43 9.08 2wsaA1 GLY 128 HA2 0.07 0.33 1.06 -0.51 4.01 4.95 2wsaA1 GLY 128 HA3 0.02 -0.05 0.34 -0.51 4.01 3.81 2wsaA1 VAL 129 H 0.23 0.50 0.39 -0.55 8.24 8.82 2wsaA1 VAL 129 HA 0.37 0.12 0.71 -0.75 4.13 4.59 2wsaA1 VAL 129 HB 0.17 0.06 0.10 -0.04 2.12 2.42 2wsaA1 VAL 129 HG13 0.21 0.08 -0.05 -0.04 0.97 1.16 2wsaA1 VAL 129 HG23 0.16 0.02 -0.07 -0.04 0.95 1.02 2wsaA1 PRO 130 HA 0.37 0.30 0.67 -0.51 4.44 5.28 2wsaA1 PRO 130 HB2 0.11 -0.05 -0.08 -0.04 2.28 2.22 2wsaA1 PRO 130 HB3 0.04 0.04 0.08 -0.04 2.02 2.13 2wsaA1 PRO 130 HG2 0.06 0.04 -0.06 -0.04 2.03 2.03 2wsaA1 PRO 130 HG3 -0.07 0.23 -0.20 -0.04 2.03 1.94 2wsaA1 PRO 130 HD2 0.12 0.11 0.20 -0.04 3.68 4.07 2wsaA1 PRO 130 HD3 -0.08 0.01 0.18 -0.04 3.65 3.72 2wsaA1 VAL 131 H 0.15 0.63 0.28 -0.55 8.24 8.74 2wsaA1 VAL 131 HA 0.11 0.06 0.36 -0.75 4.13 3.91 2wsaA1 VAL 131 HB 0.10 0.13 -0.05 -0.04 2.12 2.25 2wsaA1 VAL 131 HG13 0.06 -0.02 -0.32 -0.04 0.97 0.65 2wsaA1 VAL 131 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.70 2wsaA1 THR 132 H -0.03 0.19 0.13 -0.55 8.28 8.02 2wsaA1 THR 132 HA -0.28 0.29 0.85 -0.75 4.39 4.50 2wsaA1 THR 132 HB -0.14 0.14 0.25 -0.04 4.32 4.53 2wsaA1 THR 132 HG23 -0.42 -0.01 -0.23 -0.04 1.22 0.52 2wsaA1 LEU 133 H -0.18 0.80 0.28 -0.55 8.37 8.71 2wsaA1 LEU 133 HA -0.13 0.17 1.01 -0.75 4.35 4.64 2wsaA1 LEU 133 HB2 -0.07 -0.06 -0.29 -0.04 1.64 1.18 2wsaA1 LEU 133 HB3 -0.16 0.01 -0.08 -0.04 1.64 1.37 2wsaA1 LEU 133 HG -0.05 0.23 -0.28 -0.04 1.64 1.49 2wsaA1 LEU 133 HD13 -0.03 -0.02 -0.34 -0.04 0.93 0.50 2wsaA1 LEU 133 HD23 0.09 -0.01 -0.19 -0.04 0.89 0.73 2wsaA1 ARG 134 H -0.09 0.73 0.30 -0.55 8.46 8.85 2wsaA1 ARG 134 HA -0.04 0.07 0.77 -0.75 4.34 4.39 2wsaA1 ARG 134 HB2 -0.01 -0.02 0.21 -0.04 1.90 2.03 2wsaA1 ARG 134 HB3 0.02 0.10 0.07 -0.04 1.80 1.95 2wsaA1 ARG 134 HG2 -0.02 0.02 0.04 -0.04 1.67 1.67 2wsaA1 ARG 134 HG3 -0.06 -0.07 -0.04 -0.04 1.67 1.46 2wsaA1 ARG 134 HD2 0.01 0.06 0.01 -0.04 3.22 3.26 2wsaA1 ARG 134 HD3 -0.01 -0.09 -0.03 -0.04 3.22 3.05 2wsaA1 MET 135 H 0.01 0.21 0.12 -0.55 8.47 8.27 2wsaA1 MET 135 HA -0.01 0.16 0.68 -0.75 4.52 4.59 2wsaA1 MET 135 HB2 -0.66 -0.01 0.06 -0.04 2.15 1.50 2wsaA1 MET 135 HB3 -0.31 -0.04 -0.34 -0.04 2.03 1.30 2wsaA1 MET 135 HG2 -0.35 0.08 -0.07 -0.04 2.63 2.25 2wsaA1 MET 135 HG3 -0.86 0.02 -0.09 -0.04 2.56 1.59 2wsaA1 MET 135 HE3 -2.09 0.00 -0.11 -0.04 2.10 -0.14 2wsaA1 GLY 136 H 0.16 0.01 0.08 -0.55 8.43 8.14 2wsaA1 GLY 136 HA2 0.36 0.07 0.38 -0.51 4.01 4.31 2wsaA1 GLY 136 HA3 0.20 0.00 0.22 -0.51 4.01 3.92 2wsaA1 THR 137 H 0.14 0.12 0.14 -0.55 8.28 8.13 2wsaA1 THR 137 HA -0.13 0.05 0.38 -0.75 4.39 3.93 2wsaA1 THR 137 HB 0.03 0.08 0.21 -0.04 4.32 4.59 2wsaA1 THR 137 HG23 -0.06 0.02 -0.05 -0.04 1.22 1.09 2wsaA1 PRO 138 HA 0.10 0.19 0.49 -0.51 4.44 4.71 2wsaA1 PRO 138 HB2 0.14 -0.16 0.06 -0.04 2.28 2.27 2wsaA1 PRO 138 HB3 0.20 0.13 0.10 -0.04 2.02 2.41 2wsaA1 PRO 138 HG2 -0.41 -0.14 0.03 -0.04 2.03 1.46 2wsaA1 PRO 138 HG3 -0.26 0.23 -0.02 -0.04 2.03 1.94 2wsaA1 PRO 138 HD2 -0.38 0.04 0.16 -0.04 3.68 3.46 2wsaA1 PRO 138 HD3 -0.81 0.27 0.12 -0.04 3.65 3.19 2wsaA1 LYS 139 H 0.08 0.20 0.18 -0.55 8.42 8.33 2wsaA1 LYS 139 HA 0.02 0.12 0.29 -0.75 4.32 4.00 2wsaA1 LYS 139 HB2 0.08 -0.06 0.19 -0.04 1.87 2.04 2wsaA1 LYS 139 HB3 0.05 -0.01 0.01 -0.04 1.79 1.80 2wsaA1 LYS 139 HG2 0.02 0.01 0.04 -0.04 1.46 1.50 2wsaA1 LYS 139 HG3 0.04 0.07 0.07 -0.04 1.46 1.61 2wsaA1 LYS 139 HD2 0.01 -0.07 0.02 -0.04 1.69 1.61 2wsaA1 LYS 139 HD3 -0.00 0.10 -0.00 -0.04 1.68 1.74 2wsaA1 LYS 139 HE2 0.04 -0.14 0.08 -0.04 2.99 2.92 2wsaA1 LYS 139 HE3 -0.03 0.03 0.06 -0.04 2.99 3.01 2wsaA1 TYR 140 H 0.24 0.13 -0.04 -0.55 8.29 8.06 2wsaA1 TYR 140 HA -0.01 0.04 0.35 -0.75 4.56 4.19 2wsaA1 TYR 140 HB2 -0.01 0.01 0.10 -0.04 3.06 3.12 2wsaA1 TYR 140 HB3 -0.00 -0.02 0.12 -0.04 2.98 3.04 2wsaA1 TYR 140 HD2 -0.01 -0.08 -0.04 -0.04 7.15 6.99 2wsaA1 TYR 140 HE2 -0.02 0.09 -0.02 -0.04 6.85 6.86 2wsaA1 MET 141 H -0.52 0.21 -0.39 -0.55 8.47 7.21 2wsaA1 MET 141 HA -0.35 0.05 0.75 -0.75 4.52 4.22 2wsaA1 MET 141 HB2 -0.45 0.07 0.09 -0.04 2.15 1.82 2wsaA1 MET 141 HB3 -0.32 0.20 0.14 -0.04 2.03 2.01 2wsaA1 MET 141 HG2 -2.05 -0.13 -0.06 -0.04 2.63 0.35 2wsaA1 MET 141 HG3 -0.59 0.09 0.03 -0.04 2.56 2.04 2wsaA1 MET 141 HE3 -0.27 0.01 0.15 -0.04 2.10 1.95 2wsaA1 LYS 142 H -0.10 0.62 -0.04 -0.55 8.42 8.34 2wsaA1 LYS 142 HA -0.00 0.02 0.56 -0.75 4.32 4.14 2wsaA1 LYS 142 HB2 -0.01 0.11 0.09 -0.04 1.87 2.02 2wsaA1 LYS 142 HB3 -0.00 -0.10 -0.04 -0.04 1.79 1.61 2wsaA1 LYS 142 HG2 0.00 -0.07 -0.03 -0.04 1.46 1.32 2wsaA1 LYS 142 HG3 -0.01 0.20 -0.16 -0.04 1.46 1.45 2wsaA1 LYS 142 HD2 0.02 0.08 -0.07 -0.04 1.69 1.67 2wsaA1 LYS 142 HD3 0.00 -0.10 -0.05 -0.04 1.68 1.50 2wsaA1 LYS 142 HE2 0.00 -0.00 -0.20 -0.04 2.99 2.75 2wsaA1 LYS 142 HE3 0.02 0.08 -0.01 -0.04 2.99 3.04 2wsaA1 VAL 143 H -0.02 0.49 -0.24 -0.55 8.24 7.92 2wsaA1 VAL 143 HA 0.00 0.01 0.46 -0.75 4.13 3.85 2wsaA1 VAL 143 HB 0.03 0.19 0.15 -0.04 2.12 2.45 2wsaA1 VAL 143 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 2wsaA1 VAL 143 HG23 0.02 0.04 0.01 -0.04 0.95 0.98 2wsaA1 LYS 144 H -0.03 0.40 -0.09 -0.55 8.42 8.14 2wsaA1 LYS 144 HA -0.00 -0.01 0.43 -0.75 4.32 3.99 2wsaA1 LYS 144 HB2 -0.08 0.15 0.20 -0.04 1.87 2.10 2wsaA1 LYS 144 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.73 2wsaA1 LYS 144 HG2 0.01 -0.06 0.06 -0.04 1.46 1.43 2wsaA1 LYS 144 HG3 0.02 0.09 0.14 -0.04 1.46 1.66 2wsaA1 LYS 144 HD2 -0.05 0.05 0.04 -0.04 1.69 1.69 2wsaA1 LYS 144 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 2wsaA1 LYS 144 HE2 0.08 -0.05 0.02 -0.04 2.99 2.99 2wsaA1 LYS 144 HE3 0.24 0.02 -0.01 -0.04 2.99 3.20 2wsaA1 ALA 145 H 0.00 0.58 -0.26 -0.55 8.40 8.17 2wsaA1 ALA 145 HA 0.09 0.01 0.31 -0.75 4.34 4.00 2wsaA1 ALA 145 HB3 0.11 0.07 -0.06 -0.04 1.41 1.49 2wsaA1 GLN 146 H 0.01 0.64 -0.11 -0.55 8.47 8.46 2wsaA1 GLN 146 HA 0.00 -0.11 0.52 -0.75 4.36 4.02 2wsaA1 GLN 146 HB2 0.00 0.17 0.19 -0.04 2.15 2.47 2wsaA1 GLN 146 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 2wsaA1 GLN 146 HG2 -0.00 0.14 0.07 -0.04 2.40 2.56 2wsaA1 GLN 146 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.36 2wsaA1 GLN 146 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 2wsaA1 GLN 146 HE22 -0.01 0.06 0.00 -0.04 7.69 7.69 2wsaA1 GLU 147 H 0.01 0.54 -0.20 -0.55 8.60 8.40 2wsaA1 GLU 147 HA 0.00 -0.01 0.35 -0.75 4.29 3.87 2wsaA1 GLU 147 HB2 0.00 0.19 0.19 -0.04 2.09 2.42 2wsaA1 GLU 147 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 2wsaA1 GLU 147 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 2wsaA1 GLU 147 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 2wsaA1 LYS 148 H 0.01 0.25 -0.54 -0.55 8.42 7.59 2wsaA1 LYS 148 HA 0.01 0.17 0.81 -0.75 4.32 4.55 2wsaA1 LYS 148 HB2 0.03 0.03 0.05 -0.04 1.87 1.94 2wsaA1 LYS 148 HB3 0.02 -0.05 0.11 -0.04 1.79 1.83 2wsaA1 LYS 148 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 2wsaA1 LYS 148 HG3 0.00 -0.02 -0.21 -0.04 1.46 1.20 2wsaA1 LYS 148 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 2wsaA1 LYS 148 HD3 -0.00 -0.00 -0.08 -0.04 1.68 1.56 2wsaA1 LYS 148 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2wsaA1 LYS 148 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2wsaA1 GLY 149 H 0.01 0.38 -0.14 -0.55 8.43 8.14 2wsaA1 GLY 149 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 2wsaA1 GLY 149 HA3 -0.00 0.08 0.53 -0.51 4.01 4.11 2wsaA1 GLU 150 H 0.02 0.79 0.04 -0.55 8.60 8.90 2wsaA1 GLU 150 HA -0.03 0.13 0.67 -0.75 4.29 4.30 2wsaA1 GLU 150 HB2 0.15 0.06 0.06 -0.04 2.09 2.31 2wsaA1 GLU 150 HB3 0.15 -0.07 0.14 -0.04 1.99 2.16 2wsaA1 GLU 150 HG2 0.09 -0.03 -0.05 -0.04 2.34 2.31 2wsaA1 GLU 150 HG3 0.05 0.16 -0.35 -0.04 2.34 2.16 2wsaA1 GLY 151 H -0.03 0.18 -0.25 -0.55 8.43 7.79 2wsaA1 GLY 151 HA2 -0.03 0.09 0.25 -0.51 4.01 3.80 2wsaA1 GLY 151 HA3 -0.04 0.07 0.23 -0.51 4.01 3.77 2wsaA1 GLU 152 H -0.09 0.12 -0.23 -0.55 8.60 7.86 2wsaA1 GLU 152 HA -0.11 0.10 0.31 -0.75 4.29 3.84 2wsaA1 GLU 152 HB2 -0.08 -0.00 0.07 -0.04 2.09 2.04 2wsaA1 GLU 152 HB3 -0.12 0.01 0.05 -0.04 1.99 1.89 2wsaA1 GLU 152 HG2 -0.12 0.04 -0.14 -0.04 2.34 2.08 2wsaA1 GLU 152 HG3 -0.09 0.01 0.02 -0.04 2.34 2.23 2wsaA1 GLU 153 H -0.28 0.12 -0.12 -0.55 8.60 7.78 2wsaA1 GLU 153 HA -0.35 0.08 0.46 -0.75 4.29 3.72 2wsaA1 GLU 153 HB2 -0.73 0.03 0.13 -0.04 2.09 1.47 2wsaA1 GLU 153 HB3 -1.35 0.05 -0.00 -0.04 1.99 0.65 2wsaA1 GLU 153 HG2 -0.25 -0.01 0.04 -0.04 2.34 2.08 2wsaA1 GLU 153 HG3 -0.23 -0.02 0.04 -0.04 2.34 2.09 2wsaA1 ALA 154 H -0.36 0.36 -0.27 -0.55 8.40 7.59 2wsaA1 ALA 154 HA -0.12 0.05 0.44 -0.75 4.34 3.96 2wsaA1 ALA 154 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 2wsaA1 ALA 155 H -0.15 0.35 -0.31 -0.55 8.40 7.74 2wsaA1 ALA 155 HA -0.02 0.11 0.74 -0.75 4.34 4.42 2wsaA1 ALA 155 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 2wsaA1 LYS 156 H -0.19 0.37 -0.27 -0.55 8.42 7.78 2wsaA1 LYS 156 HA -0.25 -0.02 0.24 -0.75 4.32 3.53 2wsaA1 LYS 156 HB2 -0.32 0.06 0.22 -0.04 1.87 1.78 2wsaA1 LYS 156 HB3 -0.55 0.09 0.14 -0.04 1.79 1.43 2wsaA1 LYS 156 HG2 -1.17 0.01 -0.04 -0.04 1.46 0.22 2wsaA1 LYS 156 HG3 -0.40 -0.06 0.10 -0.04 1.46 1.05 2wsaA1 LYS 156 HD2 -0.24 -0.03 0.05 -0.04 1.69 1.44 2wsaA1 LYS 156 HD3 -0.23 0.04 0.04 -0.04 1.68 1.49 2wsaA1 LYS 156 HE2 -0.14 0.01 0.02 -0.04 2.99 2.83 2wsaA1 LYS 156 HE3 -0.17 -0.04 0.02 -0.04 2.99 2.76 2wsaA1 TYR 157 H 0.03 0.15 -0.30 -0.55 8.29 7.61 2wsaA1 TYR 157 HA 0.12 0.21 0.95 -0.75 4.56 5.08 2wsaA1 TYR 157 HB2 0.28 0.01 -0.02 -0.04 3.06 3.30 2wsaA1 TYR 157 HB3 0.51 0.03 0.08 -0.04 2.98 3.56 2wsaA1 TYR 157 HD2 0.08 0.16 -0.03 -0.04 7.15 7.31 2wsaA1 TYR 157 HE2 -0.01 0.01 0.04 -0.04 6.85 6.85 2wsaA1 ASP 158 H 0.05 0.54 -0.18 -0.55 8.40 8.25 2wsaA1 ASP 158 HA 0.12 -0.01 0.58 -0.75 4.63 4.56 2wsaA1 ASP 158 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 2wsaA1 ASP 158 HB3 0.04 -0.05 0.02 -0.04 2.70 2.67 2wsaA1 GLU 159 H 0.07 0.08 -0.17 -0.55 8.60 8.02 2wsaA1 GLU 159 HA 0.03 0.05 0.35 -0.75 4.29 3.96 2wsaA1 GLU 159 HB2 0.06 0.00 0.05 -0.04 2.09 2.16 2wsaA1 GLU 159 HB3 0.03 0.07 0.02 -0.04 1.99 2.08 2wsaA1 GLU 159 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2wsaA1 GLU 159 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2wsaA1 PRO 160 HA -0.07 0.18 0.42 -0.51 4.44 4.46 2wsaA1 PRO 160 HB2 -0.12 -0.05 -0.11 -0.04 2.28 1.96 2wsaA1 PRO 160 HB3 -0.11 -0.02 -0.22 -0.04 2.02 1.64 2wsaA1 PRO 160 HG2 -0.03 -0.03 0.02 -0.04 2.03 1.94 2wsaA1 PRO 160 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 2wsaA1 PRO 160 HD2 -0.00 0.03 0.16 -0.04 3.68 3.83 2wsaA1 PRO 160 HD3 0.00 0.13 0.22 -0.04 3.65 3.97 2wsaA1 ARG 161 H -0.16 0.67 0.32 -0.55 8.46 8.74 2wsaA1 ARG 161 HA -0.04 0.15 0.89 -0.75 4.34 4.58 2wsaA1 ARG 161 HB2 -0.28 -0.02 0.07 -0.04 1.90 1.63 2wsaA1 ARG 161 HB3 -0.15 0.01 -0.06 -0.04 1.80 1.55 2wsaA1 ARG 161 HG2 -0.01 -0.01 -0.09 -0.04 1.67 1.51 2wsaA1 ARG 161 HG3 -0.09 0.19 -0.07 -0.04 1.67 1.66 2wsaA1 ARG 161 HD2 -0.16 0.04 -0.05 -0.04 3.22 3.01 2wsaA1 ARG 161 HD3 -0.83 -0.02 -0.06 -0.04 3.22 2.26 2wsaA1 HIS 162 H 0.12 0.18 0.16 -0.55 8.41 8.32 2wsaA1 HIS 162 HA 0.01 0.18 0.92 -0.75 4.63 4.98 2wsaA1 HIS 162 HB2 0.03 0.01 0.23 -0.04 3.26 3.49 2wsaA1 HIS 162 HB3 0.04 0.06 0.09 -0.04 3.20 3.34 2wsaA1 HIS 162 HD2 0.01 0.02 -0.07 -0.04 6.97 6.89 2wsaA1 HIS 162 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 2wsaA1 ILE 163 H 0.02 0.62 0.35 -0.55 8.25 8.69 2wsaA1 ILE 163 HA 0.04 0.14 0.85 -0.75 4.18 4.46 2wsaA1 ILE 163 HB -0.06 0.12 0.03 -0.04 1.89 1.93 2wsaA1 ILE 163 HG12 -0.09 0.05 -0.08 -0.04 1.49 1.33 2wsaA1 ILE 163 HG13 0.01 0.01 -0.26 -0.04 1.21 0.92 2wsaA1 ILE 163 HG23 -0.20 -0.02 -0.35 -0.04 0.93 0.32 2wsaA1 ILE 163 HD13 -0.07 -0.02 -0.23 -0.04 0.88 0.51 2wsaA1 CYS 164 H -0.03 0.40 0.31 -0.55 8.50 8.64 2wsaA1 CYS 164 HA 0.14 0.23 0.79 -0.75 4.58 4.98 2wsaA1 CYS 164 HB2 -0.58 0.02 -0.04 -0.04 2.97 2.33 2wsaA1 CYS 164 HB3 -0.23 -0.04 0.08 -0.04 2.97 2.74 2wsaA1 GLU 165 H 0.13 0.81 0.36 -0.55 8.60 9.36 2wsaA1 GLU 165 HA 0.09 0.22 1.04 -0.75 4.29 4.89 2wsaA1 GLU 165 HB2 0.11 0.10 0.03 -0.04 2.09 2.29 2wsaA1 GLU 165 HB3 0.09 -0.03 -0.00 -0.04 1.99 2.00 2wsaA1 GLU 165 HG2 0.06 -0.01 -0.07 -0.04 2.34 2.29 2wsaA1 GLU 165 HG3 0.08 -0.03 -0.05 -0.04 2.34 2.29 2wsaA1 ILE 166 H 0.09 0.54 0.35 -0.55 8.25 8.68 2wsaA1 ILE 166 HA -0.02 0.34 0.98 -0.75 4.18 4.73 2wsaA1 ILE 166 HB -0.00 -0.03 0.04 -0.04 1.89 1.85 2wsaA1 ILE 166 HG12 -0.10 -0.05 -0.29 -0.04 1.49 1.02 2wsaA1 ILE 166 HG13 -0.18 -0.03 -0.15 -0.04 1.21 0.81 2wsaA1 ILE 166 HG23 -0.10 -0.03 -0.17 -0.04 0.93 0.59 2wsaA1 ILE 166 HD13 -0.22 0.02 -0.20 -0.04 0.88 0.43 2wsaA1 ASN 167 H -0.02 0.69 0.43 -0.55 8.53 9.09 2wsaA1 ASN 167 HA -0.10 0.06 0.74 -0.75 4.76 4.71 2wsaA1 ASN 167 HB2 -0.13 0.05 -0.39 -0.04 2.88 2.37 2wsaA1 ASN 167 HB3 -0.21 0.04 -0.12 -0.04 2.79 2.45 2wsaA1 ASN 167 HD21 -0.53 0.39 -0.05 -0.04 7.03 6.80 2wsaA1 ASN 167 HD22 -0.32 -0.02 -0.09 -0.04 7.74 7.27 2wsaA1 PHE 168 H -0.24 0.18 0.15 -0.55 8.34 7.87 2wsaA1 PHE 168 HA -0.25 0.03 0.25 -0.75 4.62 3.90 2wsaA1 PHE 168 HB2 0.00 0.14 -0.19 -0.04 3.15 3.06 2wsaA1 PHE 168 HB3 -0.03 -0.01 0.06 -0.04 3.06 3.03 2wsaA1 PHE 168 HD2 -0.50 0.05 -0.15 -0.04 7.28 6.64 2wsaA1 PHE 168 HE2 -1.14 0.01 -0.10 -0.04 7.38 6.11 2wsaA1 PHE 168 HZ -0.23 -0.03 -0.09 -0.04 7.32 6.93 2wsaA1 LEU 169 H 0.13 -0.01 -0.32 -0.55 8.37 7.63 2wsaA1 LEU 169 HA 0.06 0.30 0.71 -0.75 4.35 4.67 2wsaA1 LEU 169 HB2 0.03 0.02 0.05 -0.04 1.64 1.69 2wsaA1 LEU 169 HB3 0.12 -0.06 0.09 -0.04 1.64 1.75 2wsaA1 LEU 169 HG 0.10 -0.03 -0.30 -0.04 1.64 1.37 2wsaA1 LEU 169 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2wsaA1 LEU 169 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 2wsaA1 CYS 170 H 0.15 0.54 0.35 -0.55 8.50 9.00 2wsaA1 CYS 170 HA 0.23 0.11 0.84 -0.75 4.58 5.00 2wsaA1 CYS 170 HB2 0.31 0.04 -0.43 -0.04 2.97 2.85 2wsaA1 CYS 170 HB3 0.21 -0.05 -0.05 -0.04 2.97 3.03 2wsaA1 VAL 171 H 0.11 0.26 0.15 -0.55 8.24 8.21 2wsaA1 VAL 171 HA 0.07 0.21 1.05 -0.75 4.13 4.71 2wsaA1 VAL 171 HB 0.06 -0.04 0.07 -0.04 2.12 2.17 2wsaA1 VAL 171 HG13 0.04 0.06 -0.22 -0.04 0.97 0.81 2wsaA1 VAL 171 HG23 0.03 -0.05 -0.13 -0.04 0.95 0.76 2wsaA1 HIS 172 H 0.13 0.69 0.27 -0.55 8.41 8.97 2wsaA1 HIS 172 HA 0.02 0.08 0.40 -0.75 4.63 4.38 2wsaA1 HIS 172 HB2 -0.02 0.18 0.26 -0.04 3.26 3.64 2wsaA1 HIS 172 HB3 -0.02 -0.13 0.14 -0.04 3.20 3.15 2wsaA1 HIS 172 HD2 -0.01 0.20 0.09 -0.04 6.97 7.20 2wsaA1 HIS 172 HE1 0.00 0.04 0.02 -0.04 7.75 7.77 2wsaA1 LYS 173 H -0.25 0.22 0.21 -0.55 8.42 8.06 2wsaA1 LYS 173 HA 0.04 0.10 0.48 -0.75 4.32 4.19 2wsaA1 LYS 173 HB2 -0.06 -0.02 0.16 -0.04 1.87 1.91 2wsaA1 LYS 173 HB3 0.02 0.00 0.03 -0.04 1.79 1.81 2wsaA1 LYS 173 HG2 -0.01 -0.02 0.14 -0.04 1.46 1.53 2wsaA1 LYS 173 HG3 -0.06 0.06 0.21 -0.04 1.46 1.63 2wsaA1 LYS 173 HD2 -0.05 0.02 0.11 -0.04 1.69 1.72 2wsaA1 LYS 173 HD3 -0.01 -0.06 0.06 -0.04 1.68 1.62 2wsaA1 LYS 173 HE2 -0.02 -0.01 0.08 -0.04 2.99 3.00 2wsaA1 LYS 173 HE3 -0.03 0.32 0.16 -0.04 2.99 3.40 2wsaA1 GLN 174 H 0.71 0.07 -0.22 -0.55 8.47 8.49 2wsaA1 GLN 174 HA 0.09 0.13 0.50 -0.75 4.36 4.33 2wsaA1 GLN 174 HB2 -0.09 -0.02 0.01 -0.04 2.15 2.01 2wsaA1 GLN 174 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 2wsaA1 GLN 174 HG2 0.08 0.04 0.03 -0.04 2.40 2.50 2wsaA1 GLN 174 HG3 0.25 -0.04 0.02 -0.04 2.39 2.58 2wsaA1 GLN 174 HE21 0.03 -0.01 0.00 -0.04 6.97 6.96 2wsaA1 GLN 174 HE22 0.07 0.02 0.00 -0.04 7.69 7.74 2wsaA1 LEU 175 H 0.14 0.55 -0.45 -0.55 8.37 8.06 2wsaA1 LEU 175 HA 0.04 0.21 0.78 -0.75 4.35 4.62 2wsaA1 LEU 175 HB2 0.04 0.07 0.05 -0.04 1.64 1.75 2wsaA1 LEU 175 HB3 0.00 -0.11 0.10 -0.04 1.64 1.59 2wsaA1 LEU 175 HG -0.04 -0.03 -0.27 -0.04 1.64 1.26 2wsaA1 LEU 175 HD13 -0.18 -0.01 -0.05 -0.04 0.93 0.65 2wsaA1 LEU 175 HD23 0.10 0.01 -0.02 -0.04 0.89 0.94 2wsaA1 ARG 176 H 0.06 0.33 -0.22 -0.55 8.46 8.08 2wsaA1 ARG 176 HA 0.04 -0.10 0.44 -0.75 4.34 3.97 2wsaA1 ARG 176 HB2 0.04 0.11 0.09 -0.04 1.90 2.09 2wsaA1 ARG 176 HB3 0.04 -0.07 0.05 -0.04 1.80 1.78 2wsaA1 ARG 176 HG2 0.06 0.11 0.02 -0.04 1.67 1.82 2wsaA1 ARG 176 HG3 0.04 0.03 0.10 -0.04 1.67 1.80 2wsaA1 ARG 176 HD2 0.04 -0.04 0.04 -0.04 3.22 3.22 2wsaA1 ARG 176 HD3 0.05 -0.16 -0.00 -0.04 3.22 3.07 2wsaA1 GLU 177 H 0.03 0.06 0.21 -0.55 8.60 8.36 2wsaA1 GLU 177 HA 0.03 -0.08 0.37 -0.75 4.29 3.86 2wsaA1 GLU 177 HB2 0.03 0.21 -0.03 -0.04 2.09 2.26 2wsaA1 GLU 177 HB3 0.03 -0.00 0.19 -0.04 1.99 2.17 2wsaA1 GLU 177 HG2 0.04 -0.03 0.08 -0.04 2.34 2.38 2wsaA1 GLU 177 HG3 0.03 -0.08 -0.16 -0.04 2.34 2.10 2wsaA1 LYS 178 H 0.03 0.04 -0.10 -0.55 8.42 7.84 2wsaA1 LYS 178 HA 0.03 0.27 0.85 -0.75 4.32 4.71 2wsaA1 LYS 178 HB2 0.05 0.06 0.01 -0.04 1.87 1.95 2wsaA1 LYS 178 HB3 0.05 -0.04 0.12 -0.04 1.79 1.89 2wsaA1 LYS 178 HG2 0.03 0.00 -0.09 -0.04 1.46 1.37 2wsaA1 LYS 178 HG3 0.04 0.21 -0.52 -0.04 1.46 1.14 2wsaA1 LYS 178 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 2wsaA1 LYS 178 HD3 0.06 -0.09 -0.02 -0.04 1.68 1.60 2wsaA1 LYS 178 HE2 0.04 0.13 -0.06 -0.04 2.99 3.06 2wsaA1 LYS 178 HE3 0.04 -0.01 0.04 -0.04 2.99 3.02 2wsaA1 ARG 179 H 0.01 0.01 -0.00 -0.55 8.46 7.93 2wsaA1 ARG 179 HA -0.03 -0.03 0.29 -0.75 4.34 3.81 2wsaA1 ARG 179 HB2 0.01 0.20 0.11 -0.04 1.90 2.19 2wsaA1 ARG 179 HB3 -0.02 -0.02 0.13 -0.04 1.80 1.85 2wsaA1 ARG 179 HG2 0.02 0.03 -0.46 -0.04 1.67 1.22 2wsaA1 ARG 179 HG3 0.03 0.04 -0.10 -0.04 1.67 1.60 2wsaA1 ARG 179 HD2 0.02 -0.11 -0.05 -0.04 3.22 3.04 2wsaA1 ARG 179 HD3 0.03 0.07 -0.08 -0.04 3.22 3.20 2wsaA1 LEU 180 H 0.00 0.01 -0.19 -0.55 8.37 7.64 2wsaA1 LEU 180 HA 0.00 0.19 0.62 -0.75 4.35 4.41 2wsaA1 LEU 180 HB2 0.01 0.09 -0.02 -0.04 1.64 1.69 2wsaA1 LEU 180 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 2wsaA1 LEU 180 HG -0.05 -0.03 -0.16 -0.04 1.64 1.36 2wsaA1 LEU 180 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.81 2wsaA1 LEU 180 HD23 -0.17 0.01 -0.08 -0.04 0.89 0.61 2wsaA1 ALA 181 H -0.05 0.01 -0.04 -0.55 8.40 7.78 2wsaA1 ALA 181 HA -0.06 0.09 0.28 -0.75 4.34 3.91 2wsaA1 ALA 181 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 2wsaA1 PRO 182 HA -1.17 0.07 0.45 -0.51 4.44 3.28 2wsaA1 PRO 182 HB2 -0.37 0.15 -0.05 -0.04 2.28 1.97 2wsaA1 PRO 182 HB3 -1.30 0.06 0.01 -0.04 2.02 0.75 2wsaA1 PRO 182 HG2 -0.23 0.05 -0.01 -0.04 2.03 1.81 2wsaA1 PRO 182 HG3 -0.61 0.02 -0.01 -0.04 2.03 1.38 2wsaA1 PRO 182 HD2 -0.17 0.14 -0.54 -0.04 3.68 3.07 2wsaA1 PRO 182 HD3 -0.18 -0.01 -0.00 -0.04 3.65 3.42 2wsaA1 ILE 183 H -0.15 0.28 -0.39 -0.55 8.25 7.44 2wsaA1 ILE 183 HA -0.19 0.07 0.42 -0.75 4.18 3.72 2wsaA1 ILE 183 HB 0.06 0.11 0.12 -0.04 1.89 2.14 2wsaA1 ILE 183 HG12 0.19 0.03 0.02 -0.04 1.49 1.69 2wsaA1 ILE 183 HG13 0.00 0.01 0.06 -0.04 1.21 1.24 2wsaA1 ILE 183 HG23 0.42 -0.00 -0.12 -0.04 0.93 1.18 2wsaA1 ILE 183 HD13 0.10 -0.02 0.03 -0.04 0.88 0.95 2wsaA1 LEU 184 H -0.01 0.45 -0.12 -0.55 8.37 8.15 2wsaA1 LEU 184 HA 0.29 0.04 0.39 -0.75 4.35 4.31 2wsaA1 LEU 184 HB2 -0.02 0.09 0.11 -0.04 1.64 1.78 2wsaA1 LEU 184 HB3 -0.00 -0.00 -0.16 -0.04 1.64 1.43 2wsaA1 LEU 184 HG 0.14 -0.02 -0.12 -0.04 1.64 1.60 2wsaA1 LEU 184 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 2wsaA1 LEU 184 HD23 0.21 -0.01 -0.30 -0.04 0.89 0.75 2wsaA1 ILE 185 H -0.21 0.50 -0.22 -0.55 8.25 7.77 2wsaA1 ILE 185 HA -0.19 0.02 0.36 -0.75 4.18 3.62 2wsaA1 ILE 185 HB -0.42 0.08 0.11 -0.04 1.89 1.61 2wsaA1 ILE 185 HG12 -0.10 -0.01 -0.07 -0.04 1.49 1.27 2wsaA1 ILE 185 HG13 -0.15 0.03 -0.04 -0.04 1.21 1.00 2wsaA1 ILE 185 HG23 -0.09 -0.00 -0.14 -0.04 0.93 0.66 2wsaA1 ILE 185 HD13 -0.11 -0.03 -0.18 -0.04 0.88 0.52 2wsaA1 LYS 186 H -0.27 0.57 -0.15 -0.55 8.42 8.01 2wsaA1 LYS 186 HA -0.18 0.02 0.32 -0.75 4.32 3.73 2wsaA1 LYS 186 HB2 -0.63 0.08 0.17 -0.04 1.87 1.44 2wsaA1 LYS 186 HB3 -0.66 -0.02 0.01 -0.04 1.79 1.08 2wsaA1 LYS 186 HG2 -0.07 -0.02 -0.00 -0.04 1.46 1.32 2wsaA1 LYS 186 HG3 -0.18 0.18 0.06 -0.04 1.46 1.47 2wsaA1 LYS 186 HD2 -0.54 -0.02 -0.06 -0.04 1.69 1.03 2wsaA1 LYS 186 HD3 -0.37 0.00 -0.01 -0.04 1.68 1.26 2wsaA1 LYS 186 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 2wsaA1 LYS 186 HE3 0.31 -0.01 -0.05 -0.04 2.99 3.20 2wsaA1 GLU 187 H -0.22 0.48 -0.24 -0.55 8.60 8.07 2wsaA1 GLU 187 HA -0.29 0.00 0.44 -0.75 4.29 3.70 2wsaA1 GLU 187 HB2 -0.57 0.01 0.08 -0.04 2.09 1.58 2wsaA1 GLU 187 HB3 -0.56 0.08 0.11 -0.04 1.99 1.59 2wsaA1 GLU 187 HG2 -2.74 -0.01 -0.03 -0.04 2.34 -0.49 2wsaA1 GLU 187 HG3 -0.80 0.05 -0.17 -0.04 2.34 1.37 2wsaA1 ALA 188 H -0.25 0.64 -0.09 -0.55 8.40 8.15 2wsaA1 ALA 188 HA -0.29 0.04 0.42 -0.75 4.34 3.75 2wsaA1 ALA 188 HB3 -0.26 0.00 0.02 -0.04 1.41 1.13 2wsaA1 THR 189 H -0.29 0.68 -0.17 -0.55 8.28 7.95 2wsaA1 THR 189 HA -0.38 -0.02 0.31 -0.75 4.39 3.54 2wsaA1 THR 189 HB -0.18 0.13 0.08 -0.04 4.32 4.31 2wsaA1 THR 189 HG23 -0.11 -0.02 -0.10 -0.04 1.22 0.95 2wsaA1 ARG 190 H -0.21 0.49 -0.23 -0.55 8.46 7.97 2wsaA1 ARG 190 HA -0.12 -0.00 0.40 -0.75 4.34 3.87 2wsaA1 ARG 190 HB2 -0.07 0.02 0.12 -0.04 1.90 1.94 2wsaA1 ARG 190 HB3 -0.16 0.04 0.17 -0.04 1.80 1.82 2wsaA1 ARG 190 HG2 -0.07 0.01 -0.18 -0.04 1.67 1.39 2wsaA1 ARG 190 HG3 -0.02 -0.05 -0.00 -0.04 1.67 1.57 2wsaA1 ARG 190 HD2 -0.01 0.22 -0.16 -0.04 3.22 3.23 2wsaA1 ARG 190 HD3 0.02 -0.13 -0.04 -0.04 3.22 3.02 2wsaA1 ARG 191 H -0.24 0.60 -0.09 -0.55 8.46 8.18 2wsaA1 ARG 191 HA -0.09 0.02 0.27 -0.75 4.34 3.79 2wsaA1 ARG 191 HB2 -0.19 0.07 0.05 -0.04 1.90 1.79 2wsaA1 ARG 191 HB3 0.06 -0.09 -0.10 -0.04 1.80 1.64 2wsaA1 ARG 191 HG2 -0.14 -0.06 -0.02 -0.04 1.67 1.40 2wsaA1 ARG 191 HG3 -0.25 0.19 0.05 -0.04 1.67 1.62 2wsaA1 ARG 191 HD2 -0.15 -0.01 -0.05 -0.04 3.22 2.97 2wsaA1 ARG 191 HD3 -0.05 0.10 0.01 -0.04 3.22 3.25 2wsaA1 VAL 192 H -0.43 0.55 -0.25 -0.55 8.24 7.56 2wsaA1 VAL 192 HA -0.35 0.00 0.55 -0.75 4.13 3.58 2wsaA1 VAL 192 HB -0.57 0.10 0.06 -0.04 2.12 1.67 2wsaA1 VAL 192 HG13 -0.64 0.03 -0.20 -0.04 0.97 0.12 2wsaA1 VAL 192 HG23 -1.58 0.02 -0.07 -0.04 0.95 -0.72 2wsaA1 ASN 193 H -0.38 0.73 0.04 -0.55 8.53 8.37 2wsaA1 ASN 193 HA -1.09 0.23 0.50 -0.75 4.76 3.64 2wsaA1 ASN 193 HB2 -0.29 0.10 0.12 -0.04 2.88 2.77 2wsaA1 ASN 193 HB3 -0.71 -0.11 -0.05 -0.04 2.79 1.88 2wsaA1 ASN 193 HD21 0.13 -0.08 -0.06 -0.04 7.03 6.98 2wsaA1 ASN 193 HD22 0.03 -0.03 -0.08 -0.04 7.74 7.61 2wsaA1 ARG 194 H -0.18 0.56 -0.32 -0.55 8.46 7.96 2wsaA1 ARG 194 HA -0.06 0.02 0.43 -0.75 4.34 3.98 2wsaA1 ARG 194 HB2 -0.04 0.15 0.03 -0.04 1.90 1.99 2wsaA1 ARG 194 HB3 -0.02 -0.11 0.03 -0.04 1.80 1.65 2wsaA1 ARG 194 HG2 -0.07 0.17 -0.02 -0.04 1.67 1.72 2wsaA1 ARG 194 HG3 -0.04 -0.07 -0.07 -0.04 1.67 1.45 2wsaA1 ARG 194 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2wsaA1 ARG 194 HD3 -0.01 0.27 -0.25 -0.04 3.22 3.19 2wsaA1 THR 195 H -0.10 0.44 -0.68 -0.55 8.28 7.39 2wsaA1 THR 195 HA -0.00 0.03 0.63 -0.75 4.39 4.29 2wsaA1 THR 195 HB 0.24 0.20 0.16 -0.04 4.32 4.88 2wsaA1 THR 195 HG23 0.43 0.00 -0.03 -0.04 1.22 1.59 2wsaA1 ASN 196 H -0.22 0.51 -0.31 -0.55 8.53 7.96 2wsaA1 ASN 196 HA -0.05 0.06 0.28 -0.75 4.76 4.30 2wsaA1 ASN 196 HB2 0.11 -0.08 -0.17 -0.04 2.88 2.70 2wsaA1 ASN 196 HB3 0.09 0.13 0.23 -0.04 2.79 3.21 2wsaA1 ASN 196 HD21 0.20 -0.05 0.08 -0.04 7.03 7.22 2wsaA1 ASN 196 HD22 0.14 0.02 0.09 -0.04 7.74 7.94 2wsaA1 VAL 197 H -0.46 0.35 -0.10 -0.55 8.24 7.48 2wsaA1 VAL 197 HA -0.06 0.15 0.88 -0.75 4.13 4.34 2wsaA1 VAL 197 HB -0.12 0.05 -0.04 -0.04 2.12 1.97 2wsaA1 VAL 197 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.75 2wsaA1 VAL 197 HG23 0.16 0.06 -0.17 -0.04 0.95 0.96 2wsaA1 TRP 198 H 0.13 0.09 0.18 -0.55 7.97 7.83 2wsaA1 TRP 198 HA 0.05 0.20 0.78 -0.75 4.62 4.89 2wsaA1 TRP 198 HB2 0.06 0.02 0.01 -0.04 3.23 3.28 2wsaA1 TRP 198 HB3 0.08 -0.01 0.10 -0.04 3.23 3.35 2wsaA1 TRP 198 HD1 0.05 0.07 -0.10 -0.04 7.22 7.20 2wsaA1 TRP 198 HE1 0.04 0.01 -0.11 -0.04 10.20 10.09 2wsaA1 TRP 198 HE3 0.07 -0.01 -0.02 -0.04 7.59 7.58 2wsaA1 TRP 198 HZ2 0.03 -0.19 -0.27 -0.04 7.44 6.97 2wsaA1 TRP 198 HZ3 0.04 -0.02 -0.11 -0.04 7.13 7.00 2wsaA1 TRP 198 HH2 0.03 0.09 -0.44 -0.04 7.19 6.83 2wsaA1 GLN 199 H 0.06 0.02 0.16 -0.55 8.47 8.16 2wsaA1 GLN 199 HA 0.24 0.43 0.98 -0.75 4.36 5.26 2wsaA1 GLN 199 HB2 -0.18 -0.11 0.02 -0.04 2.15 1.84 2wsaA1 GLN 199 HB3 -0.15 0.02 -0.05 -0.04 2.02 1.79 2wsaA1 GLN 199 HG2 -0.55 -0.04 -0.07 -0.04 2.40 1.69 2wsaA1 GLN 199 HG3 0.21 0.32 0.01 -0.04 2.39 2.88 2wsaA1 GLN 199 HE21 0.29 -0.09 -0.05 -0.04 6.97 7.08 2wsaA1 GLN 199 HE22 0.36 0.34 0.07 -0.04 7.69 8.42 2wsaA1 ALA 200 H 0.29 0.37 0.31 -0.55 8.40 8.82 2wsaA1 ALA 200 HA 0.06 0.22 0.86 -0.75 4.34 4.73 2wsaA1 ALA 200 HB3 0.06 -0.01 -0.07 -0.04 1.41 1.35 2wsaA1 VAL 201 H 0.17 0.68 0.46 -0.55 8.24 9.00 2wsaA1 VAL 201 HA 0.27 0.30 1.04 -0.75 4.13 4.98 2wsaA1 VAL 201 HB 0.34 0.01 -0.02 -0.04 2.12 2.42 2wsaA1 VAL 201 HG13 0.12 0.00 -0.04 -0.04 0.97 1.01 2wsaA1 VAL 201 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 2wsaA1 TYR 202 H -0.13 0.67 0.35 -0.55 8.29 8.62 2wsaA1 TYR 202 HA -0.00 0.16 0.72 -0.75 4.56 4.69 2wsaA1 TYR 202 HB2 0.02 0.06 0.07 -0.04 3.06 3.16 2wsaA1 TYR 202 HB3 0.03 0.01 -0.01 -0.04 2.98 2.97 2wsaA1 TYR 202 HD2 0.03 -0.02 -0.44 -0.04 7.15 6.68 2wsaA1 TYR 202 HE2 -0.28 -0.01 -0.40 -0.04 6.85 6.12 2wsaA1 THR 203 H 0.04 0.24 0.24 -0.55 8.28 8.25 2wsaA1 THR 203 HA -0.11 0.35 1.05 -0.75 4.39 4.93 2wsaA1 THR 203 HB -0.28 0.01 0.05 -0.04 4.32 4.06 2wsaA1 THR 203 HG23 -0.98 -0.02 -0.15 -0.04 1.22 0.03 2wsaA1 ALA 204 H 0.13 0.60 0.33 -0.55 8.40 8.93 2wsaA1 ALA 204 HA 0.11 0.08 0.50 -0.75 4.34 4.27 2wsaA1 ALA 204 HB3 0.13 0.02 0.04 -0.04 1.41 1.55 2wsaA1 GLY 205 H 0.11 0.12 0.19 -0.55 8.43 8.31 2wsaA1 GLY 205 HA2 0.16 0.35 0.90 -0.51 4.01 4.92 2wsaA1 GLY 205 HA3 0.13 -0.04 0.43 -0.51 4.01 4.02 2wsaA1 VAL 206 H 0.09 -0.03 -0.06 -0.55 8.24 7.69 2wsaA1 VAL 206 HA 0.07 0.14 0.55 -0.75 4.13 4.14 2wsaA1 VAL 206 HB 0.06 0.08 0.00 -0.04 2.12 2.23 2wsaA1 VAL 206 HG13 0.05 -0.01 -0.01 -0.04 0.97 0.96 2wsaA1 VAL 206 HG23 0.05 -0.02 -0.10 -0.04 0.95 0.84 2wsaA1 LEU 207 H 0.06 0.12 0.13 -0.55 8.37 8.14 2wsaA1 LEU 207 HA 0.12 0.12 0.66 -0.75 4.35 4.49 2wsaA1 LEU 207 HB2 0.02 -0.00 0.07 -0.04 1.64 1.69 2wsaA1 LEU 207 HB3 0.04 -0.03 0.16 -0.04 1.64 1.77 2wsaA1 LEU 207 HG 0.03 0.03 -0.18 -0.04 1.64 1.49 2wsaA1 LEU 207 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2wsaA1 LEU 207 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 2wsaA1 LEU 208 H 0.16 0.22 0.10 -0.55 8.37 8.31 2wsaA1 LEU 208 HA -0.19 0.13 0.65 -0.75 4.35 4.19 2wsaA1 LEU 208 HB2 -0.78 0.02 -0.20 -0.04 1.64 0.63 2wsaA1 LEU 208 HB3 -0.86 0.08 -0.02 -0.04 1.64 0.80 2wsaA1 LEU 208 HG -0.12 -0.08 -0.62 -0.04 1.64 0.78 2wsaA1 LEU 208 HD13 -0.38 -0.01 -0.17 -0.04 0.93 0.34 2wsaA1 LEU 208 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.73 2wsaA1 PRO 209 HA -0.06 0.04 0.65 -0.51 4.44 4.56 2wsaA1 PRO 209 HB2 -0.09 0.10 0.02 -0.04 2.28 2.27 2wsaA1 PRO 209 HB3 -0.05 0.18 0.11 -0.04 2.02 2.21 2wsaA1 PRO 209 HG2 -0.21 -0.06 0.04 -0.04 2.03 1.75 2wsaA1 PRO 209 HG3 -0.44 0.04 0.04 -0.04 2.03 1.62 2wsaA1 PRO 209 HD2 -0.74 0.04 0.17 -0.04 3.68 3.11 2wsaA1 PRO 209 HD3 -0.71 0.09 0.14 -0.04 3.65 3.13 2wsaA1 THR 210 H 0.09 0.28 0.05 -0.55 8.28 8.14 2wsaA1 THR 210 HA 0.05 0.21 0.46 -0.75 4.39 4.35 2wsaA1 THR 210 HB 0.05 0.03 -0.07 -0.04 4.32 4.28 2wsaA1 THR 210 HG23 0.02 0.03 -0.25 -0.04 1.22 0.98 2wsaA1 PRO 211 HA -0.57 0.13 0.52 -0.51 4.44 4.01 2wsaA1 PRO 211 HB2 -0.32 -0.04 -0.04 -0.04 2.28 1.84 2wsaA1 PRO 211 HB3 -0.84 0.02 0.12 -0.04 2.02 1.28 2wsaA1 PRO 211 HG2 -0.16 -0.03 0.03 -0.04 2.03 1.83 2wsaA1 PRO 211 HG3 -0.27 -0.00 0.06 -0.04 2.03 1.78 2wsaA1 PRO 211 HD2 -0.04 0.02 0.14 -0.04 3.68 3.75 2wsaA1 PRO 211 HD3 0.06 0.35 0.24 -0.04 3.65 4.26 2wsaA1 TYR 212 H -0.36 0.39 0.41 -0.55 8.29 8.17 2wsaA1 TYR 212 HA 0.03 0.21 0.98 -0.75 4.56 5.03 2wsaA1 TYR 212 HB2 0.28 0.10 0.04 -0.04 3.06 3.44 2wsaA1 TYR 212 HB3 0.15 0.03 0.09 -0.04 2.98 3.21 2wsaA1 TYR 212 HD2 -0.18 -0.06 -0.15 -0.04 7.15 6.72 2wsaA1 TYR 212 HE2 -0.77 0.01 -0.34 -0.04 6.85 5.70 2wsaA1 ALA 213 H -0.56 0.35 0.26 -0.55 8.40 7.91 2wsaA1 ALA 213 HA -0.10 0.22 0.52 -0.75 4.34 4.22 2wsaA1 ALA 213 HB3 -0.26 -0.01 -0.09 -0.04 1.41 1.01 2wsaA1 SER 214 H -0.09 0.32 0.21 -0.55 8.46 8.36 2wsaA1 SER 214 HA -0.05 0.23 0.88 -0.75 4.49 4.79 2wsaA1 SER 214 HB2 -0.11 0.03 -0.17 -0.04 3.95 3.67 2wsaA1 SER 214 HB3 -0.04 -0.03 -0.01 -0.04 3.93 3.81 2wsaA1 GLY 215 H 0.03 0.64 0.29 -0.55 8.43 8.85 2wsaA1 GLY 215 HA2 0.04 0.13 0.87 -0.51 4.01 4.54 2wsaA1 GLY 215 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.80 2wsaA1 GLN 216 H 0.07 0.13 0.20 -0.55 8.47 8.31 2wsaA1 GLN 216 HA -0.32 0.21 0.77 -0.75 4.36 4.27 2wsaA1 GLN 216 HB2 -0.03 -0.04 0.17 -0.04 2.15 2.21 2wsaA1 GLN 216 HB3 -0.02 -0.07 0.07 -0.04 2.02 1.96 2wsaA1 GLN 216 HG2 -0.53 0.13 0.09 -0.04 2.40 2.05 2wsaA1 GLN 216 HG3 -0.52 0.14 0.13 -0.04 2.39 2.10 2wsaA1 GLN 216 HE21 -0.07 -0.07 0.01 -0.04 6.97 6.81 2wsaA1 GLN 216 HE22 -0.20 0.27 0.05 -0.04 7.69 7.77 2wsaA1 TYR 217 H -0.04 0.59 0.21 -0.55 8.29 8.50 2wsaA1 TYR 217 HA 0.02 0.19 0.92 -0.75 4.56 4.93 2wsaA1 TYR 217 HB2 -0.03 -0.09 0.08 -0.04 3.06 2.98 2wsaA1 TYR 217 HB3 -0.22 0.03 -0.06 -0.04 2.98 2.69 2wsaA1 TYR 217 HD2 0.08 -0.01 -0.24 -0.04 7.15 6.94 2wsaA1 TYR 217 HE2 0.24 0.03 -0.21 -0.04 6.85 6.87 2wsaA1 PHE 218 H 0.13 0.77 0.40 -0.55 8.34 9.09 2wsaA1 PHE 218 HA -0.09 0.23 0.82 -0.75 4.62 4.83 2wsaA1 PHE 218 HB2 -0.08 -0.01 -0.10 -0.04 3.15 2.92 2wsaA1 PHE 218 HB3 0.16 0.01 -0.17 -0.04 3.06 3.01 2wsaA1 PHE 218 HD2 -0.02 0.02 -0.47 -0.04 7.28 6.77 2wsaA1 PHE 218 HE2 -0.04 -0.03 -0.09 -0.04 7.38 7.17 2wsaA1 PHE 218 HZ -0.04 -0.01 -0.04 -0.04 7.32 7.19 2wsaA1 HIS 219 H 0.25 0.61 0.32 -0.55 8.41 9.05 2wsaA1 HIS 219 HA 0.17 0.30 1.03 -0.75 4.63 5.38 2wsaA1 HIS 219 HB2 0.13 0.02 0.01 -0.04 3.26 3.38 2wsaA1 HIS 219 HB3 0.17 -0.02 -0.07 -0.04 3.20 3.23 2wsaA1 HIS 219 HD2 -0.01 0.13 -0.21 -0.04 6.97 6.83 2wsaA1 HIS 219 HE1 0.03 -0.01 -0.11 -0.04 7.75 7.61 2wsaA1 ARG 220 H -0.16 0.67 0.32 -0.55 8.46 8.73 2wsaA1 ARG 220 HA -0.34 0.27 0.94 -0.75 4.34 4.46 2wsaA1 ARG 220 HB2 -2.37 -0.08 -0.06 -0.04 1.90 -0.65 2wsaA1 ARG 220 HB3 -0.71 -0.12 0.09 -0.04 1.80 1.02 2wsaA1 ARG 220 HG2 -0.58 0.11 -0.30 -0.04 1.67 0.87 2wsaA1 ARG 220 HG3 -0.79 -0.07 -0.09 -0.04 1.67 0.67 2wsaA1 ARG 220 HD2 -0.30 -0.12 -0.24 -0.04 3.22 2.51 2wsaA1 ARG 220 HD3 -0.25 0.01 -0.13 -0.04 3.22 2.81 2wsaA1 SER 221 H -0.50 0.24 0.10 -0.55 8.46 7.76 2wsaA1 SER 221 HA -0.33 -0.05 0.40 -0.75 4.49 3.76 2wsaA1 SER 221 HB2 -1.99 0.11 0.09 -0.04 3.95 2.12 2wsaA1 SER 221 HB3 -0.59 -0.09 -0.10 -0.04 3.93 3.11 2wsaA1 LEU 222 H -0.23 0.38 0.27 -0.55 8.37 8.25 2wsaA1 LEU 222 HA -0.13 0.30 0.92 -0.75 4.35 4.68 2wsaA1 LEU 222 HB2 -0.07 -0.00 -0.29 -0.04 1.64 1.24 2wsaA1 LEU 222 HB3 0.10 0.03 -0.03 -0.04 1.64 1.69 2wsaA1 LEU 222 HG -0.20 -0.05 -0.32 -0.04 1.64 1.03 2wsaA1 LEU 222 HD13 -0.14 -0.05 -0.46 -0.04 0.93 0.24 2wsaA1 LEU 222 HD23 -0.19 0.04 -0.19 -0.04 0.89 0.52 2wsaA1 ASN 223 H -0.14 0.39 0.16 -0.55 8.53 8.39 2wsaA1 ASN 223 HA -0.02 0.20 0.74 -0.75 4.76 4.93 2wsaA1 ASN 223 HB2 -0.06 0.22 -0.02 -0.04 2.88 2.97 2wsaA1 ASN 223 HB3 -0.13 -0.06 0.25 -0.04 2.79 2.80 2wsaA1 ASN 223 HD21 -0.08 -0.01 0.02 -0.04 7.03 6.92 2wsaA1 ASN 223 HD22 -0.12 0.10 -0.01 -0.04 7.74 7.68 2wsaA1 PRO 224 HA -0.12 0.04 0.23 -0.51 4.44 4.07 2wsaA1 PRO 224 HB2 0.00 -0.01 -0.17 -0.04 2.28 2.06 2wsaA1 PRO 224 HB3 -0.08 0.09 -0.04 -0.04 2.02 1.95 2wsaA1 PRO 224 HG2 0.04 -0.05 -0.09 -0.04 2.03 1.89 2wsaA1 PRO 224 HG3 0.16 0.23 -0.12 -0.04 2.03 2.26 2wsaA1 PRO 224 HD2 -0.01 0.15 0.03 -0.04 3.68 3.80 2wsaA1 PRO 224 HD3 -0.09 0.28 -0.49 -0.04 3.65 3.30 2wsaA1 GLU 225 H -0.03 0.20 -0.23 -0.55 8.60 8.00 2wsaA1 GLU 225 HA -0.01 0.06 0.32 -0.75 4.29 3.91 2wsaA1 GLU 225 HB2 0.00 0.04 0.06 -0.04 2.09 2.15 2wsaA1 GLU 225 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2wsaA1 GLU 225 HG2 0.04 0.02 -0.11 -0.04 2.34 2.25 2wsaA1 GLU 225 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 2wsaA1 LYS 226 H -0.09 0.18 -0.22 -0.55 8.42 7.74 2wsaA1 LYS 226 HA -0.15 0.06 0.41 -0.75 4.32 3.89 2wsaA1 LYS 226 HB2 -0.29 0.01 0.08 -0.04 1.87 1.63 2wsaA1 LYS 226 HB3 -0.24 0.13 0.12 -0.04 1.79 1.76 2wsaA1 LYS 226 HG2 -0.47 -0.02 -0.25 -0.04 1.46 0.68 2wsaA1 LYS 226 HG3 -1.39 -0.03 0.02 -0.04 1.46 0.02 2wsaA1 LYS 226 HD2 -0.61 0.01 0.03 -0.04 1.69 1.08 2wsaA1 LYS 226 HD3 -0.33 0.01 0.03 -0.04 1.68 1.34 2wsaA1 LYS 226 HE2 -0.33 -0.08 0.08 -0.04 2.99 2.61 2wsaA1 LYS 226 HE3 -0.66 -0.05 0.04 -0.04 2.99 2.28 2wsaA1 LEU 227 H -0.12 0.46 -0.12 -0.55 8.37 8.04 2wsaA1 LEU 227 HA -0.09 0.01 0.39 -0.75 4.35 3.91 2wsaA1 LEU 227 HB2 -0.06 0.07 0.04 -0.04 1.64 1.65 2wsaA1 LEU 227 HB3 0.09 -0.07 -0.08 -0.04 1.64 1.53 2wsaA1 LEU 227 HG -0.20 0.22 -0.00 -0.04 1.64 1.62 2wsaA1 LEU 227 HD13 -0.20 0.03 -0.09 -0.04 0.93 0.63 2wsaA1 LEU 227 HD23 -0.45 -0.02 -0.14 -0.04 0.89 0.24 2wsaA1 VAL 228 H -0.02 0.64 -0.21 -0.55 8.24 8.10 2wsaA1 VAL 228 HA 0.02 0.32 0.48 -0.75 4.13 4.19 2wsaA1 VAL 228 HB -0.00 0.08 0.06 -0.04 2.12 2.21 2wsaA1 VAL 228 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 2wsaA1 VAL 228 HG23 -0.02 -0.01 -0.31 -0.04 0.95 0.57 2wsaA1 GLU 229 H 0.01 0.49 -0.10 -0.55 8.60 8.45 2wsaA1 GLU 229 HA 0.06 0.00 0.41 -0.75 4.29 4.01 2wsaA1 GLU 229 HB2 0.10 0.01 0.14 -0.04 2.09 2.30 2wsaA1 GLU 229 HB3 0.07 0.07 0.23 -0.04 1.99 2.33 2wsaA1 GLU 229 HG2 0.40 -0.02 -0.13 -0.04 2.34 2.54 2wsaA1 GLU 229 HG3 0.15 -0.02 0.01 -0.04 2.34 2.44 2wsaA1 ILE 230 H 0.04 0.52 -0.21 -0.55 8.25 8.05 2wsaA1 ILE 230 HA 0.13 0.10 0.59 -0.75 4.18 4.24 2wsaA1 ILE 230 HB 0.28 -0.03 0.08 -0.04 1.89 2.18 2wsaA1 ILE 230 HG12 0.01 0.22 0.10 -0.04 1.49 1.78 2wsaA1 ILE 230 HG13 0.24 -0.13 -0.16 -0.04 1.21 1.12 2wsaA1 ILE 230 HG23 0.06 0.01 -0.07 -0.04 0.93 0.89 2wsaA1 ILE 230 HD13 -0.14 -0.02 -0.10 -0.04 0.88 0.57 2wsaA1 ARG 231 H 0.09 0.39 -0.57 -0.55 8.46 7.82 2wsaA1 ARG 231 HA 0.07 0.23 0.32 -0.75 4.34 4.20 2wsaA1 ARG 231 HB2 0.03 0.09 -0.04 -0.04 1.90 1.95 2wsaA1 ARG 231 HB3 0.02 -0.09 0.14 -0.04 1.80 1.83 2wsaA1 ARG 231 HG2 0.02 -0.04 0.01 -0.04 1.67 1.62 2wsaA1 ARG 231 HG3 0.04 0.14 -0.17 -0.04 1.67 1.64 2wsaA1 ARG 231 HD2 -0.00 0.01 -0.11 -0.04 3.22 3.07 2wsaA1 ARG 231 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 2wsaA1 PHE 232 H 0.30 0.18 -0.28 -0.55 8.34 7.99 2wsaA1 PHE 232 HA 0.17 0.03 0.64 -0.75 4.62 4.71 2wsaA1 PHE 232 HB2 -0.37 -0.01 0.00 -0.04 3.15 2.73 2wsaA1 PHE 232 HB3 -0.16 -0.02 0.05 -0.04 3.06 2.88 2wsaA1 PHE 232 HD2 -0.44 0.00 -0.19 -0.04 7.28 6.61 2wsaA1 PHE 232 HE2 -0.33 -0.02 -0.12 -0.04 7.38 6.86 2wsaA1 PHE 232 HZ -0.92 -0.02 -0.12 -0.04 7.32 6.22 2wsaA1 SER 233 H 0.11 0.43 -0.15 -0.55 8.46 8.30 2wsaA1 SER 233 HA -0.12 0.15 0.68 -0.75 4.49 4.45 2wsaA1 SER 233 HB2 0.02 -0.08 -0.35 -0.04 3.95 3.50 2wsaA1 SER 233 HB3 -0.01 0.12 -0.03 -0.04 3.93 3.97 2wsaA1 GLY 234 H -0.03 0.17 0.08 -0.55 8.43 8.10 2wsaA1 GLY 234 HA2 -0.01 0.20 0.64 -0.51 4.01 4.34 2wsaA1 GLY 234 HA3 -0.01 0.05 0.28 -0.51 4.01 3.82 2wsaA1 ILE 235 H -0.01 0.15 0.05 -0.55 8.25 7.90 2wsaA1 ILE 235 HA -0.10 0.15 0.63 -0.75 4.18 4.10 2wsaA1 ILE 235 HB 0.00 -0.01 0.08 -0.04 1.89 1.93 2wsaA1 ILE 235 HG12 -0.07 0.02 -0.09 -0.04 1.49 1.32 2wsaA1 ILE 235 HG13 -0.02 -0.02 -0.04 -0.04 1.21 1.09 2wsaA1 ILE 235 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 2wsaA1 ILE 235 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.77 2wsaA1 PRO 236 HA 0.06 0.09 0.39 -0.51 4.44 4.47 2wsaA1 PRO 236 HB2 0.31 -0.09 0.04 -0.04 2.28 2.50 2wsaA1 PRO 236 HB3 0.12 0.06 0.10 -0.04 2.02 2.25 2wsaA1 PRO 236 HG2 0.17 0.08 0.08 -0.04 2.03 2.31 2wsaA1 PRO 236 HG3 0.06 0.11 0.06 -0.04 2.03 2.22 2wsaA1 PRO 236 HD2 -0.34 0.04 0.18 -0.04 3.68 3.51 2wsaA1 PRO 236 HD3 -0.13 0.27 0.32 -0.04 3.65 4.07 2wsaA1 ALA 237 H 0.06 0.18 0.16 -0.55 8.40 8.25 2wsaA1 ALA 237 HA 0.04 0.11 0.31 -0.75 4.34 4.05 2wsaA1 ALA 237 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2wsaA1 GLN 238 H 0.08 0.07 -0.36 -0.55 8.47 7.70 2wsaA1 GLN 238 HA -0.07 0.07 0.30 -0.75 4.36 3.90 2wsaA1 GLN 238 HB2 0.00 0.02 -0.01 -0.04 2.15 2.12 2wsaA1 GLN 238 HB3 -0.13 0.05 0.01 -0.04 2.02 1.91 2wsaA1 GLN 238 HG2 -0.01 0.06 0.00 -0.04 2.40 2.42 2wsaA1 GLN 238 HG3 -0.03 0.03 0.02 -0.04 2.39 2.36 2wsaA1 GLN 238 HE21 0.02 0.00 0.02 -0.04 6.97 6.97 2wsaA1 GLN 238 HE22 0.00 0.05 -0.00 -0.04 7.69 7.70 2wsaA1 TYR 239 H 0.30 0.56 -0.29 -0.55 8.29 8.30 2wsaA1 TYR 239 HA 0.08 0.07 0.38 -0.75 4.56 4.34 2wsaA1 TYR 239 HB2 0.09 0.21 0.00 -0.04 3.06 3.32 2wsaA1 TYR 239 HB3 0.20 -0.09 0.06 -0.04 2.98 3.10 2wsaA1 TYR 239 HD2 0.13 -0.02 0.01 -0.04 7.15 7.24 2wsaA1 TYR 239 HE2 0.00 0.04 -0.23 -0.04 6.85 6.63 2wsaA1 GLN 240 H 0.05 0.51 -0.33 -0.55 8.47 8.15 2wsaA1 GLN 240 HA 0.07 0.07 0.49 -0.75 4.36 4.23 2wsaA1 GLN 240 HB2 -0.00 0.16 0.09 -0.04 2.15 2.36 2wsaA1 GLN 240 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 2wsaA1 GLN 240 HG2 0.06 0.02 -0.03 -0.04 2.40 2.40 2wsaA1 GLN 240 HG3 0.03 -0.03 0.02 -0.04 2.39 2.36 2wsaA1 GLN 240 HE21 0.05 -0.05 -0.07 -0.04 6.97 6.86 2wsaA1 GLN 240 HE22 0.06 0.05 -0.16 -0.04 7.69 7.60 2wsaA1 LYS 241 H -0.23 0.29 -0.37 -0.55 8.42 7.55 2wsaA1 LYS 241 HA -0.12 0.11 0.64 -0.75 4.32 4.20 2wsaA1 LYS 241 HB2 -0.50 0.12 0.07 -0.04 1.87 1.51 2wsaA1 LYS 241 HB3 -0.27 -0.05 0.11 -0.04 1.79 1.54 2wsaA1 PHE 242 H -0.08 0.38 -0.45 -0.55 8.34 7.64 2wsaA1 PHE 242 HA 0.00 0.15 0.83 -0.75 4.62 4.85 2wsaA1 PHE 242 HB2 0.06 0.11 -0.12 -0.04 3.15 3.17 2wsaA1 PHE 242 HB3 0.03 -0.17 -0.05 -0.04 3.06 2.83 2wsaA1 PHE 242 HD2 0.04 0.03 0.03 -0.04 7.28 7.34 2wsaA1 PHE 242 HE2 -0.31 -0.01 -0.06 -0.04 7.38 6.96 2wsaA1 PHE 242 HZ -0.18 0.01 -0.05 -0.04 7.32 7.06 2wsaA1 GLN 243 H 0.19 0.11 0.10 -0.55 8.47 8.32 2wsaA1 GLN 243 HA 0.07 0.16 0.47 -0.75 4.36 4.31 2wsaA1 GLN 243 HB2 0.06 -0.04 0.09 -0.04 2.15 2.22 2wsaA1 GLN 243 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 2wsaA1 GLN 243 HG2 0.05 0.06 -0.01 -0.04 2.40 2.47 2wsaA1 GLN 243 HG3 0.08 -0.01 0.08 -0.04 2.39 2.50 2wsaA1 GLN 243 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 2wsaA1 GLN 243 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 2wsaA1 ASN 244 H 0.12 0.07 -0.23 -0.55 8.53 7.94 2wsaA1 ASN 244 HA 0.06 0.29 0.89 -0.75 4.76 5.25 2wsaA1 ASN 244 HB2 0.03 0.08 -0.10 -0.04 2.88 2.85 2wsaA1 ASN 244 HB3 0.02 -0.05 0.16 -0.04 2.79 2.88 2wsaA1 ASN 244 HD21 0.01 0.03 0.00 -0.04 7.03 7.03 2wsaA1 ASN 244 HD22 0.01 0.06 -0.00 -0.04 7.74 7.77 2wsaA1 PRO 245 HA 0.32 0.13 0.32 -0.51 4.44 4.70 2wsaA1 PRO 245 HB2 0.08 -0.04 0.03 -0.04 2.28 2.31 2wsaA1 PRO 245 HB3 0.19 0.02 -0.13 -0.04 2.02 2.07 2wsaA1 PRO 245 HG2 0.09 0.03 0.00 -0.04 2.03 2.12 2wsaA1 PRO 245 HG3 0.16 0.30 0.01 -0.04 2.03 2.46 2wsaA1 PRO 245 HD2 0.07 0.05 0.11 -0.04 3.68 3.87 2wsaA1 PRO 245 HD3 0.10 0.35 -0.38 -0.04 3.65 3.68 2wsaA1 MET 246 H 0.04 0.17 -0.13 -0.55 8.47 8.01 2wsaA1 MET 246 HA -0.03 0.09 0.28 -0.75 4.52 4.11 2wsaA1 MET 246 HB2 0.01 0.05 0.05 -0.04 2.15 2.22 2wsaA1 MET 246 HB3 0.01 0.01 0.04 -0.04 2.03 2.05 2wsaA1 MET 246 HG2 0.01 0.05 -0.04 -0.04 2.63 2.60 2wsaA1 MET 246 HG3 0.00 0.01 -0.25 -0.04 2.56 2.28 2wsaA1 MET 246 HE3 -0.01 0.03 -0.07 -0.04 2.10 2.01 2wsaA1 ALA 247 H 0.02 0.10 -0.23 -0.55 8.40 7.74 2wsaA1 ALA 247 HA -0.01 0.06 0.50 -0.75 4.34 4.14 2wsaA1 ALA 247 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 2wsaA1 MET 248 H -0.00 0.44 -0.20 -0.55 8.47 8.16 2wsaA1 MET 248 HA -0.11 0.06 0.57 -0.75 4.52 4.28 2wsaA1 MET 248 HB2 0.09 0.13 0.13 -0.04 2.15 2.46 2wsaA1 MET 248 HB3 -0.30 -0.00 0.02 -0.04 2.03 1.70 2wsaA1 MET 248 HG2 -0.23 0.02 0.03 -0.04 2.63 2.40 2wsaA1 MET 248 HG3 -1.16 -0.03 -0.01 -0.04 2.56 1.32 2wsaA1 MET 248 HE3 -0.14 -0.01 -0.12 -0.04 2.10 1.79 2wsaA1 LEU 249 H 0.00 0.47 -0.07 -0.55 8.37 8.23 2wsaA1 LEU 249 HA -0.11 0.06 0.51 -0.75 4.35 4.05 2wsaA1 LEU 249 HB2 -0.43 0.04 0.09 -0.04 1.64 1.30 2wsaA1 LEU 249 HB3 -0.10 0.02 0.11 -0.04 1.64 1.64 2wsaA1 LEU 249 HG 0.07 -0.01 -0.14 -0.04 1.64 1.53 2wsaA1 LEU 249 HD13 -0.36 0.00 0.05 -0.04 0.93 0.58 2wsaA1 LEU 249 HD23 -0.10 -0.02 -0.11 -0.04 0.89 0.62 2wsaA1 LYS 250 H -0.00 0.58 -0.08 -0.55 8.42 8.36 2wsaA1 LYS 250 HA 0.05 0.01 0.40 -0.75 4.32 4.03 2wsaA1 LYS 250 HB2 -0.00 0.08 0.17 -0.04 1.87 2.07 2wsaA1 LYS 250 HB3 0.00 0.01 0.00 -0.04 1.79 1.77 2wsaA1 LYS 250 HG2 0.01 -0.08 0.02 -0.04 1.46 1.37 2wsaA1 LYS 250 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 2wsaA1 LYS 250 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2wsaA1 LYS 250 HD3 0.01 -0.09 -0.04 -0.04 1.68 1.52 2wsaA1 LYS 250 HE2 0.00 0.10 -0.62 -0.04 2.99 2.42 2wsaA1 LYS 250 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 2wsaA1 ARG 251 H -0.02 0.47 -0.19 -0.55 8.46 8.17 2wsaA1 ARG 251 HA -0.04 0.01 0.44 -0.75 4.34 3.99 2wsaA1 ARG 251 HB2 -0.06 0.15 0.21 -0.04 1.90 2.16 2wsaA1 ARG 251 HB3 -0.07 0.07 0.09 -0.04 1.80 1.85 2wsaA1 ARG 251 HG2 -0.06 0.01 -0.03 -0.04 1.67 1.55 2wsaA1 ARG 251 HG3 -0.05 -0.03 0.06 -0.04 1.67 1.61 2wsaA1 ARG 251 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.08 2wsaA1 ARG 251 HD3 -0.07 0.00 -0.01 -0.04 3.22 3.10 2wsaA1 ASN 252 H -0.04 0.48 -0.20 -0.55 8.53 8.22 2wsaA1 ASN 252 HA -0.12 -0.04 0.34 -0.75 4.76 4.19 2wsaA1 ASN 252 HB2 -0.00 -0.04 0.15 -0.04 2.88 2.94 2wsaA1 ASN 252 HB3 -0.25 0.14 0.19 -0.04 2.79 2.83 2wsaA1 ASN 252 HD21 -0.16 -0.03 0.03 -0.04 7.03 6.83 2wsaA1 ASN 252 HD22 -0.12 -0.03 0.07 -0.04 7.74 7.62 2wsaA1 TYR 253 H 0.02 0.27 -0.46 -0.55 8.29 7.57 2wsaA1 TYR 253 HA -0.07 0.17 0.55 -0.75 4.56 4.46 2wsaA1 TYR 253 HB2 -0.07 -0.04 0.04 -0.04 3.06 2.95 2wsaA1 TYR 253 HB3 -0.10 0.11 0.06 -0.04 2.98 3.02 2wsaA1 TYR 253 HD2 -0.07 0.08 -0.00 -0.04 7.15 7.11 2wsaA1 TYR 253 HE2 -0.05 0.09 0.06 -0.04 6.85 6.91 2wsaA1 GLN 254 H -0.03 0.30 -0.28 -0.55 8.47 7.91 2wsaA1 GLN 254 HA -0.12 -0.05 0.35 -0.75 4.36 3.79 2wsaA1 GLN 254 HB2 -0.06 -0.08 0.02 -0.04 2.15 1.98 2wsaA1 GLN 254 HB3 -0.04 -0.02 0.12 -0.04 2.02 2.04 2wsaA1 GLN 254 HG2 -0.05 0.44 0.13 -0.04 2.40 2.88 2wsaA1 GLN 254 HG3 -0.05 -0.09 -0.14 -0.04 2.39 2.06 2wsaA1 GLN 254 HE21 -0.04 -0.13 -0.02 -0.04 6.97 6.74 2wsaA1 GLN 254 HE22 -0.05 0.04 -0.01 -0.04 7.69 7.63 2wsaA1 LEU 255 H -0.22 0.14 0.21 -0.55 8.37 7.96 2wsaA1 LEU 255 HA -0.10 0.17 0.88 -0.75 4.35 4.55 2wsaA1 LEU 255 HB2 -0.35 -0.03 0.06 -0.04 1.64 1.27 2wsaA1 LEU 255 HB3 -0.14 -0.01 0.02 -0.04 1.64 1.47 2wsaA1 LEU 255 HG -0.15 0.31 -0.29 -0.04 1.64 1.47 2wsaA1 LEU 255 HD13 -0.20 -0.02 -0.12 -0.04 0.93 0.54 2wsaA1 LEU 255 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.71 2wsaA1 PRO 256 HA -0.03 0.02 0.59 -0.51 4.44 4.51 2wsaA1 PRO 256 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.23 2wsaA1 PRO 256 HB3 -0.02 0.01 0.11 -0.04 2.02 2.09 2wsaA1 PRO 256 HG2 -0.03 -0.02 0.05 -0.04 2.03 1.99 2wsaA1 PRO 256 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 2wsaA1 PRO 256 HD2 -0.07 0.09 0.18 -0.04 3.68 3.84 2wsaA1 PRO 256 HD3 -0.05 0.20 0.15 -0.04 3.65 3.90 2wsaA1 SER 257 H 0.00 0.08 0.15 -0.55 8.46 8.15 2wsaA1 SER 257 HA 0.06 0.23 0.66 -0.75 4.49 4.69 2wsaA1 SER 257 HB2 0.03 -0.01 0.13 -0.04 3.95 4.07 2wsaA1 SER 257 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 2wsaA1 ALA 258 H 0.00 0.17 -0.20 -0.55 8.40 7.83 2wsaA1 ALA 258 HA 0.02 0.16 0.53 -0.75 4.34 4.29 2wsaA1 ALA 258 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 2wsaA1 PRO 259 HA -0.01 0.04 0.33 -0.51 4.44 4.29 2wsaA1 PRO 259 HB2 0.03 0.06 -0.08 -0.04 2.28 2.25 2wsaA1 PRO 259 HB3 0.02 -0.03 0.07 -0.04 2.02 2.04 2wsaA1 PRO 259 HG2 0.04 0.06 0.01 -0.04 2.03 2.10 2wsaA1 PRO 259 HG3 -0.01 0.06 -0.01 -0.04 2.03 2.02 2wsaA1 PRO 259 HD2 0.03 0.11 0.15 -0.04 3.68 3.93 2wsaA1 PRO 259 HD3 0.02 0.19 0.03 -0.04 3.65 3.85 2wsaA1 LYS 260 H -0.01 0.06 0.15 -0.55 8.42 8.07 2wsaA1 LYS 260 HA 0.00 0.23 0.63 -0.75 4.32 4.43 2wsaA1 LYS 260 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.83 2wsaA1 LYS 260 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.75 2wsaA1 LYS 260 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.42 2wsaA1 LYS 260 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 2wsaA1 LYS 260 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 2wsaA1 LYS 260 HD3 -0.00 0.10 -0.11 -0.04 1.68 1.62 2wsaA1 LYS 260 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2wsaA1 LYS 260 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2wsaA1 ASN 261 H 0.02 0.01 -0.02 -0.55 8.53 8.00 2wsaA1 ASN 261 HA 0.01 0.10 0.64 -0.75 4.76 4.76 2wsaA1 ASN 261 HB2 0.06 -0.04 0.03 -0.04 2.88 2.88 2wsaA1 ASN 261 HB3 0.04 0.08 -0.13 -0.04 2.79 2.74 2wsaA1 ASN 261 HD21 -0.02 0.21 -0.20 -0.04 7.03 6.98 2wsaA1 ASN 261 HD22 0.05 -0.05 0.01 -0.04 7.74 7.71 2wsaA1 SER 262 H 0.02 0.16 0.16 -0.55 8.46 8.25 2wsaA1 SER 262 HA 0.03 0.08 0.47 -0.75 4.49 4.30 2wsaA1 SER 262 HB2 0.02 0.07 0.13 -0.04 3.95 4.13 2wsaA1 SER 262 HB3 0.02 -0.04 0.10 -0.04 3.93 3.96 2wsaA1 GLY 263 H 0.03 0.19 0.18 -0.55 8.43 8.29 2wsaA1 GLY 263 HA2 0.03 0.02 0.32 -0.51 4.01 3.88 2wsaA1 GLY 263 HA3 0.03 0.09 0.24 -0.51 4.01 3.86 2wsaA1 LEU 264 H 0.06 0.33 -0.35 -0.55 8.37 7.86 2wsaA1 LEU 264 HA 0.08 0.26 0.76 -0.75 4.35 4.70 2wsaA1 LEU 264 HB2 0.09 -0.02 0.00 -0.04 1.64 1.67 2wsaA1 LEU 264 HB3 0.09 -0.00 0.02 -0.04 1.64 1.71 2wsaA1 LEU 264 HG 0.20 0.05 -0.17 -0.04 1.64 1.68 2wsaA1 LEU 264 HD13 0.10 -0.00 -0.25 -0.04 0.93 0.74 2wsaA1 LEU 264 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.78 2wsaA1 ARG 265 H 0.10 0.59 0.41 -0.55 8.46 9.01 2wsaA1 ARG 265 HA 0.14 0.10 0.54 -0.75 4.34 4.36 2wsaA1 ARG 265 HB2 0.01 -0.02 0.14 -0.04 1.90 2.00 2wsaA1 ARG 265 HB3 0.05 0.06 -0.09 -0.04 1.80 1.78 2wsaA1 ARG 265 HG2 0.03 0.11 -0.09 -0.04 1.67 1.68 2wsaA1 ARG 265 HG3 0.01 -0.03 -0.10 -0.04 1.67 1.51 2wsaA1 ARG 265 HD2 -0.01 0.08 -0.03 -0.04 3.22 3.22 2wsaA1 ARG 265 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 2wsaA1 GLU 266 H -0.06 0.11 0.16 -0.55 8.60 8.26 2wsaA1 GLU 266 HA -0.63 0.20 0.85 -0.75 4.29 3.96 2wsaA1 GLU 266 HB2 -0.16 -0.06 0.14 -0.04 2.09 1.97 2wsaA1 GLU 266 HB3 -0.28 0.15 0.16 -0.04 1.99 1.98 2wsaA1 GLU 266 HG2 -1.06 0.05 0.09 -0.04 2.34 1.38 2wsaA1 GLU 266 HG3 -0.25 -0.06 0.08 -0.04 2.34 2.07 2wsaA1 MET 267 H -0.24 0.58 0.31 -0.55 8.47 8.56 2wsaA1 MET 267 HA -0.08 -0.04 0.49 -0.75 4.52 4.13 2wsaA1 MET 267 HB2 -0.09 -0.03 -0.14 -0.04 2.15 1.86 2wsaA1 MET 267 HB3 -0.11 0.10 0.02 -0.04 2.03 1.99 2wsaA1 MET 267 HG2 -0.09 0.07 -0.23 -0.04 2.63 2.34 2wsaA1 MET 267 HG3 -0.09 -0.10 -0.08 -0.04 2.56 2.24 2wsaA1 MET 267 HE3 -0.13 -0.01 -0.31 -0.04 2.10 1.61 2wsaA1 LYS 268 H -0.07 0.06 0.17 -0.55 8.42 8.03 2wsaA1 LYS 268 HA -0.07 0.31 0.84 -0.75 4.32 4.64 2wsaA1 LYS 268 HB2 -0.04 -0.13 0.03 -0.04 1.87 1.68 2wsaA1 LYS 268 HB3 -0.04 -0.01 0.09 -0.04 1.79 1.78 2wsaA1 LYS 268 HG2 -0.05 0.10 -0.07 -0.04 1.46 1.39 2wsaA1 LYS 268 HG3 -0.05 0.12 -0.12 -0.04 1.46 1.37 2wsaA1 LYS 268 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.61 2wsaA1 LYS 268 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.63 2wsaA1 PRO 269 HA -0.05 0.11 0.40 -0.51 4.44 4.39 2wsaA1 PRO 269 HB2 -0.03 -0.00 0.08 -0.04 2.28 2.28 2wsaA1 PRO 269 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 2wsaA1 PRO 269 HG2 -0.04 0.06 0.10 -0.04 2.03 2.11 2wsaA1 PRO 269 HG3 -0.05 0.12 0.08 -0.04 2.03 2.14 2wsaA1 PRO 269 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 2wsaA1 PRO 269 HD3 -0.06 0.23 0.22 -0.04 3.65 4.00 2wsaA1 SER 270 H -0.03 0.13 -0.19 -0.55 8.46 7.82 2wsaA1 SER 270 HA -0.02 0.11 0.41 -0.75 4.49 4.23 2wsaA1 SER 270 HB2 -0.02 0.03 0.07 -0.04 3.95 3.99 2wsaA1 SER 270 HB3 -0.02 0.02 0.08 -0.04 3.93 3.97 2wsaA1 ASP 271 H -0.04 0.48 -0.46 -0.55 8.40 7.83 2wsaA1 ASP 271 HA -0.03 0.04 0.44 -0.75 4.63 4.32 2wsaA1 ASP 271 HB2 -0.07 0.25 0.06 -0.04 2.71 2.91 2wsaA1 ASP 271 HB3 -0.07 -0.05 0.05 -0.04 2.70 2.59 2wsaA1 VAL 272 H -0.05 0.52 -0.32 -0.55 8.24 7.84 2wsaA1 VAL 272 HA -0.09 0.01 0.16 -0.75 4.13 3.46 2wsaA1 VAL 272 HB -0.04 0.14 0.15 -0.04 2.12 2.34 2wsaA1 VAL 272 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 2wsaA1 VAL 272 HG23 -0.06 0.00 -0.02 -0.04 0.95 0.83 2wsaA1 PRO 273 HA -0.01 0.05 0.32 -0.51 4.44 4.29 2wsaA1 PRO 273 HB2 -0.01 0.04 -0.12 -0.04 2.28 2.15 2wsaA1 PRO 273 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.98 2wsaA1 PRO 273 HG2 -0.01 0.08 0.02 -0.04 2.03 2.08 2wsaA1 PRO 273 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 2wsaA1 PRO 273 HD2 -0.02 0.32 -0.10 -0.04 3.68 3.83 2wsaA1 PRO 273 HD3 -0.03 0.11 0.09 -0.04 3.65 3.78 2wsaA1 GLN 274 H -0.03 0.24 -0.09 -0.55 8.47 8.04 2wsaA1 GLN 274 HA 0.00 0.06 0.89 -0.75 4.36 4.56 2wsaA1 GLN 274 HB2 -0.02 0.07 0.24 -0.04 2.15 2.39 2wsaA1 GLN 274 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 2wsaA1 GLN 274 HG2 0.01 0.03 0.11 -0.04 2.40 2.51 2wsaA1 GLN 274 HG3 -0.00 -0.01 0.07 -0.04 2.39 2.41 2wsaA1 GLN 274 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.87 2wsaA1 GLN 274 HE22 -0.01 0.10 0.08 -0.04 7.69 7.81 2wsaA1 VAL 275 H -0.08 0.61 -0.03 -0.55 8.24 8.19 2wsaA1 VAL 275 HA -0.15 -0.01 0.16 -0.75 4.13 3.38 2wsaA1 VAL 275 HB -0.23 0.09 -0.03 -0.04 2.12 1.91 2wsaA1 VAL 275 HG13 -0.86 0.00 -0.28 -0.04 0.97 -0.21 2wsaA1 VAL 275 HG23 -0.23 -0.01 -0.11 -0.04 0.95 0.56 2wsaA1 ARG 276 H -0.07 0.70 -0.08 -0.55 8.46 8.46 2wsaA1 ARG 276 HA -0.01 0.02 0.39 -0.75 4.34 3.98 2wsaA1 ARG 276 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 2wsaA1 ARG 276 HB3 -0.00 0.09 0.22 -0.04 1.80 2.07 2wsaA1 ARG 276 HG2 0.04 0.00 -0.23 -0.04 1.67 1.44 2wsaA1 ARG 276 HG3 0.06 0.05 -0.02 -0.04 1.67 1.72 2wsaA1 ARG 276 HD2 0.03 -0.13 -0.22 -0.04 3.22 2.86 2wsaA1 ARG 276 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 2wsaA1 ARG 277 H 0.01 0.54 -0.08 -0.55 8.46 8.38 2wsaA1 ARG 277 HA 0.05 -0.00 0.41 -0.75 4.34 4.04 2wsaA1 ARG 277 HB2 0.02 0.06 0.27 -0.04 1.90 2.21 2wsaA1 ARG 277 HB3 0.03 0.10 0.27 -0.04 1.80 2.16 2wsaA1 ARG 277 HG2 0.05 -0.01 -0.10 -0.04 1.67 1.57 2wsaA1 ARG 277 HG3 0.04 -0.02 0.06 -0.04 1.67 1.70 2wsaA1 ARG 277 HD2 0.03 0.00 0.02 -0.04 3.22 3.23 2wsaA1 ARG 277 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 2wsaA1 ILE 278 H 0.06 0.58 -0.14 -0.55 8.25 8.20 2wsaA1 ILE 278 HA 0.12 0.04 0.26 -0.75 4.18 3.84 2wsaA1 ILE 278 HB 0.16 -0.05 -0.07 -0.04 1.89 1.89 2wsaA1 ILE 278 HG12 0.10 0.17 -0.09 -0.04 1.49 1.62 2wsaA1 ILE 278 HG13 0.29 0.04 -0.17 -0.04 1.21 1.33 2wsaA1 ILE 278 HG23 0.08 0.02 -0.04 -0.04 0.93 0.95 2wsaA1 ILE 278 HD13 0.24 -0.02 -0.38 -0.04 0.88 0.69 2wsaA1 LEU 279 H 0.14 0.64 -0.21 -0.55 8.37 8.39 2wsaA1 LEU 279 HA 0.38 0.03 0.50 -0.75 4.35 4.52 2wsaA1 LEU 279 HB2 0.31 -0.04 -0.01 -0.04 1.64 1.85 2wsaA1 LEU 279 HB3 0.13 0.08 0.08 -0.04 1.64 1.89 2wsaA1 LEU 279 HG 0.18 0.02 -0.21 -0.04 1.64 1.59 2wsaA1 LEU 279 HD13 0.45 -0.03 0.02 -0.04 0.93 1.33 2wsaA1 LEU 279 HD23 0.10 -0.02 -0.11 -0.04 0.89 0.83 2wsaA1 MET 280 H 0.11 0.74 -0.03 -0.55 8.47 8.74 2wsaA1 MET 280 HA 0.07 0.05 0.43 -0.75 4.52 4.31 2wsaA1 MET 280 HB2 0.06 0.08 0.14 -0.04 2.15 2.38 2wsaA1 MET 280 HB3 0.04 -0.03 0.04 -0.04 2.03 2.03 2wsaA1 MET 280 HG2 0.08 0.10 0.12 -0.04 2.63 2.89 2wsaA1 MET 280 HG3 0.05 -0.04 0.05 -0.04 2.56 2.58 2wsaA1 MET 280 HE3 0.01 0.01 -0.12 -0.04 2.10 1.96 2wsaA1 ASN 281 H 0.12 0.56 -0.13 -0.55 8.53 8.53 2wsaA1 ASN 281 HA 0.09 0.01 0.44 -0.75 4.76 4.54 2wsaA1 ASN 281 HB2 0.13 0.08 0.16 -0.04 2.88 3.21 2wsaA1 ASN 281 HB3 0.11 -0.05 0.01 -0.04 2.79 2.82 2wsaA1 ASN 281 HD21 0.05 -0.07 -0.02 -0.04 7.03 6.95 2wsaA1 ASN 281 HD22 0.07 -0.04 -0.04 -0.04 7.74 7.70 2wsaA1 TYR 282 H 0.28 0.39 -0.27 -0.55 8.29 8.14 2wsaA1 TYR 282 HA 0.12 -0.01 0.39 -0.75 4.56 4.31 2wsaA1 TYR 282 HB2 0.15 -0.04 0.19 -0.04 3.06 3.32 2wsaA1 TYR 282 HB3 0.17 0.17 0.30 -0.04 2.98 3.57 2wsaA1 TYR 282 HD2 0.12 0.09 0.14 -0.04 7.15 7.45 2wsaA1 TYR 282 HE2 -0.05 -0.03 0.03 -0.04 6.85 6.76 2wsaA1 LEU 283 H 0.16 0.67 0.08 -0.55 8.37 8.73 2wsaA1 LEU 283 HA 0.07 -0.02 0.35 -0.75 4.35 3.99 2wsaA1 LEU 283 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 2wsaA1 LEU 283 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.64 2wsaA1 LEU 283 HG 0.12 0.20 0.10 -0.04 1.64 2.01 2wsaA1 LEU 283 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.89 2wsaA1 LEU 283 HD23 -0.13 -0.05 0.05 -0.04 0.89 0.72 2wsaA1 ASP 284 H 0.08 0.42 -0.39 -0.55 8.40 7.95 2wsaA1 ASP 284 HA 0.04 0.04 0.44 -0.75 4.63 4.39 2wsaA1 ASP 284 HB2 0.06 0.29 0.10 -0.04 2.71 3.12 2wsaA1 ASP 284 HB3 0.03 -0.08 -0.09 -0.04 2.70 2.52 2wsaA1 SER 285 H -0.03 0.46 -0.34 -0.55 8.46 8.00 2wsaA1 SER 285 HA -0.11 0.03 0.49 -0.75 4.49 4.14 2wsaA1 SER 285 HB2 -0.28 -0.11 0.14 -0.04 3.95 3.66 2wsaA1 SER 285 HB3 -0.10 -0.03 0.12 -0.04 3.93 3.88 2wsaA1 PHE 286 H 0.11 0.51 -0.44 -0.55 8.34 7.96 2wsaA1 PHE 286 HA -0.02 0.05 0.78 -0.75 4.62 4.66 2wsaA1 PHE 286 HB2 -0.09 0.15 -0.07 -0.04 3.15 3.11 2wsaA1 PHE 286 HB3 -0.06 -0.00 -0.29 -0.04 3.06 2.67 2wsaA1 PHE 286 HD2 -0.17 0.05 -0.12 -0.04 7.28 7.00 2wsaA1 PHE 286 HE2 -0.67 0.09 -0.13 -0.04 7.38 6.64 2wsaA1 PHE 286 HZ -0.14 -0.16 -0.12 -0.04 7.32 6.85 2wsaA1 ASP 287 H 0.17 0.12 0.26 -0.55 8.40 8.40 2wsaA1 ASP 287 HA 0.13 0.08 0.51 -0.75 4.63 4.60 2wsaA1 ASP 287 HB2 0.21 0.08 0.21 -0.04 2.71 3.17 2wsaA1 ASP 287 HB3 0.28 0.07 0.03 -0.04 2.70 3.04 2wsaA1 VAL 288 H 0.12 0.37 0.11 -0.55 8.24 8.30 2wsaA1 VAL 288 HA 0.04 0.49 0.96 -0.75 4.13 4.88 2wsaA1 VAL 288 HB 0.04 -0.15 0.17 -0.04 2.12 2.14 2wsaA1 VAL 288 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.87 2wsaA1 VAL 288 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.64 2wsaA1 GLY 289 H -0.01 0.48 0.23 -0.55 8.43 8.59 2wsaA1 GLY 289 HA2 -0.05 -0.06 0.30 -0.51 4.01 3.69 2wsaA1 GLY 289 HA3 -0.04 0.14 0.26 -0.51 4.01 3.85 2wsaA1 PRO 290 HA -0.26 0.25 0.78 -0.51 4.44 4.70 2wsaA1 PRO 290 HB2 -1.35 0.00 -0.10 -0.04 2.28 0.79 2wsaA1 PRO 290 HB3 -0.34 0.01 0.06 -0.04 2.02 1.70 2wsaA1 PRO 290 HG2 -0.72 -0.01 0.04 -0.04 2.03 1.30 2wsaA1 PRO 290 HG3 -0.18 -0.00 0.08 -0.04 2.03 1.88 2wsaA1 PRO 290 HD2 -0.10 0.18 0.10 -0.04 3.68 3.82 2wsaA1 PRO 290 HD3 -0.04 0.02 -0.02 -0.04 3.65 3.57 2wsaA1 VAL 291 H -0.29 0.71 0.30 -0.55 8.24 8.41 2wsaA1 VAL 291 HA -0.21 0.15 0.79 -0.75 4.13 4.10 2wsaA1 VAL 291 HB -0.14 -0.04 0.03 -0.04 2.12 1.93 2wsaA1 VAL 291 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.70 2wsaA1 VAL 291 HG23 -0.10 0.02 -0.13 -0.04 0.95 0.70 2wsaA1 PHE 292 H -0.00 0.25 0.06 -0.55 8.34 8.10 2wsaA1 PHE 292 HA 0.00 0.14 0.80 -0.75 4.62 4.81 2wsaA1 PHE 292 HB2 -0.06 0.00 0.02 -0.04 3.15 3.08 2wsaA1 PHE 292 HB3 -0.00 -0.02 -0.13 -0.04 3.06 2.86 2wsaA1 PHE 292 HD2 -0.09 -0.02 -0.10 -0.04 7.28 7.03 2wsaA1 PHE 292 HE2 -0.68 0.03 -0.07 -0.04 7.38 6.62 2wsaA1 PHE 292 HZ -0.40 0.02 -0.05 -0.04 7.32 6.84 2wsaA1 SER 293 H 0.17 0.17 0.15 -0.55 8.46 8.40 2wsaA1 SER 293 HA 0.07 0.20 0.67 -0.75 4.49 4.68 2wsaA1 SER 293 HB2 0.05 -0.01 0.17 -0.04 3.95 4.12 2wsaA1 SER 293 HB3 0.08 0.17 0.12 -0.04 3.93 4.26 2wsaA1 ASP 294 H 0.03 0.22 0.14 -0.55 8.40 8.24 2wsaA1 ASP 294 HA 0.01 0.12 0.48 -0.75 4.63 4.49 2wsaA1 ASP 294 HB2 0.01 -0.02 0.12 -0.04 2.71 2.77 2wsaA1 ASP 294 HB3 -0.00 0.03 -0.06 -0.04 2.70 2.63 2wsaA1 ALA 295 H 0.02 0.11 -0.12 -0.55 8.40 7.86 2wsaA1 ALA 295 HA -0.00 0.10 0.44 -0.75 4.34 4.12 2wsaA1 ALA 295 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 2wsaA1 GLU 296 H 0.05 -0.00 -0.30 -0.55 8.60 7.80 2wsaA1 GLU 296 HA -0.03 0.15 0.60 -0.75 4.29 4.27 2wsaA1 GLU 296 HB2 0.20 -0.07 0.15 -0.04 2.09 2.33 2wsaA1 GLU 296 HB3 0.24 0.10 0.02 -0.04 1.99 2.31 2wsaA1 GLU 296 HG2 0.10 0.15 0.17 -0.04 2.34 2.72 2wsaA1 GLU 296 HG3 0.07 -0.15 0.12 -0.04 2.34 2.35 2wsaA1 ILE 297 H -0.01 0.55 -0.15 -0.55 8.25 8.10 2wsaA1 ILE 297 HA -0.22 0.06 0.38 -0.75 4.18 3.65 2wsaA1 ILE 297 HB -0.04 0.05 0.14 -0.04 1.89 1.99 2wsaA1 ILE 297 HG12 0.03 0.11 -0.13 -0.04 1.49 1.46 2wsaA1 ILE 297 HG13 -0.00 -0.06 -0.07 -0.04 1.21 1.04 2wsaA1 ILE 297 HG23 -0.12 0.00 -0.18 -0.04 0.93 0.59 2wsaA1 ILE 297 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 2wsaA1 SER 298 H -0.02 0.59 -0.14 -0.55 8.46 8.33 2wsaA1 SER 298 HA -0.04 -0.03 0.35 -0.75 4.49 4.02 2wsaA1 SER 298 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 2wsaA1 SER 298 HB3 -0.00 0.12 0.12 -0.04 3.93 4.13 2wsaA1 HIS 299 H 0.04 0.47 -0.16 -0.55 8.41 8.21 2wsaA1 HIS 299 HA -0.02 0.02 0.43 -0.75 4.63 4.30 2wsaA1 HIS 299 HB2 -0.17 -0.02 0.21 -0.04 3.26 3.24 2wsaA1 HIS 299 HB3 -0.40 0.03 0.10 -0.04 3.20 2.88 2wsaA1 HIS 299 HD2 -1.64 -0.01 -0.28 -0.04 6.97 4.99 2wsaA1 HIS 299 HE1 -0.13 0.01 -0.09 -0.04 7.75 7.50 2wsaA1 TYR 300 H 0.06 0.55 -0.16 -0.55 8.29 8.18 2wsaA1 TYR 300 HA 0.44 0.13 0.21 -0.75 4.56 4.58 2wsaA1 TYR 300 HB2 -0.28 0.07 0.06 -0.04 3.06 2.88 2wsaA1 TYR 300 HB3 0.17 -0.08 -0.01 -0.04 2.98 3.01 2wsaA1 TYR 300 HD2 -0.43 -0.01 -0.06 -0.04 7.15 6.60 2wsaA1 TYR 300 HE2 -0.26 0.01 -0.05 -0.04 6.85 6.50 2wsaA1 LEU 301 H 0.10 0.33 -0.34 -0.55 8.37 7.91 2wsaA1 LEU 301 HA 0.24 0.16 0.76 -0.75 4.35 4.76 2wsaA1 LEU 301 HB2 -0.05 0.14 -0.07 -0.04 1.64 1.62 2wsaA1 LEU 301 HB3 0.01 -0.12 -0.13 -0.04 1.64 1.35 2wsaA1 LEU 301 HG -0.01 -0.02 -0.28 -0.04 1.64 1.28 2wsaA1 LEU 301 HD13 -0.20 -0.03 -0.18 -0.04 0.93 0.48 2wsaA1 LEU 301 HD23 0.29 0.05 -0.21 -0.04 0.89 0.98 2wsaA1 LEU 302 H -0.01 0.42 -0.03 -0.55 8.37 8.20 2wsaA1 LEU 302 HA -0.09 -0.03 0.34 -0.75 4.35 3.82 2wsaA1 LEU 302 HB2 -0.08 0.17 0.10 -0.04 1.64 1.79 2wsaA1 LEU 302 HB3 -0.10 0.01 -0.02 -0.04 1.64 1.49 2wsaA1 LEU 302 HG -0.06 -0.03 0.04 -0.04 1.64 1.55 2wsaA1 LEU 302 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 2wsaA1 LEU 302 HD23 -0.08 -0.02 -0.33 -0.04 0.89 0.42 2wsaA1 PRO 303 HA -0.30 0.16 0.37 -0.51 4.44 4.16 2wsaA1 PRO 303 HB2 -0.19 -0.05 0.10 -0.04 2.28 2.10 2wsaA1 PRO 303 HB3 -0.25 -0.03 0.15 -0.04 2.02 1.85 2wsaA1 PRO 303 HG2 -0.19 0.06 0.20 -0.04 2.03 2.06 2wsaA1 PRO 303 HG3 -0.25 -0.06 0.29 -0.04 2.03 1.98 2wsaA1 PRO 303 HD2 -0.13 0.08 0.20 -0.04 3.68 3.79 2wsaA1 PRO 303 HD3 -0.14 0.12 0.26 -0.04 3.65 3.85 2wsaA1 ARG 304 H -0.52 0.57 0.34 -0.55 8.46 8.30 2wsaA1 ARG 304 HA -0.27 0.10 0.71 -0.75 4.34 4.12 2wsaA1 ARG 304 HB2 -0.64 -0.13 0.16 -0.04 1.90 1.25 2wsaA1 ARG 304 HB3 -0.35 -0.02 0.03 -0.04 1.80 1.42 2wsaA1 ARG 304 HG2 -0.26 0.02 0.02 -0.04 1.67 1.41 2wsaA1 ARG 304 HG3 -0.43 0.27 -0.21 -0.04 1.67 1.26 2wsaA1 ARG 304 HD2 -0.72 -0.02 -0.03 -0.04 3.22 2.40 2wsaA1 ARG 304 HD3 -0.24 -0.10 -0.01 -0.04 3.22 2.83 2wsaA1 ASP 305 H -0.21 0.14 0.08 -0.55 8.40 7.87 2wsaA1 ASP 305 HA -0.23 0.02 0.38 -0.75 4.63 4.05 2wsaA1 ASP 305 HB2 -0.10 -0.02 0.13 -0.04 2.71 2.68 2wsaA1 ASP 305 HB3 -0.05 0.04 -0.01 -0.04 2.70 2.64 2wsaA1 GLY 306 H -0.09 0.15 0.16 -0.55 8.43 8.11 2wsaA1 GLY 306 HA2 0.26 0.04 0.33 -0.51 4.01 4.14 2wsaA1 GLY 306 HA3 0.05 0.03 0.36 -0.51 4.01 3.95 2wsaA1 VAL 307 H -0.48 0.39 -0.29 -0.55 8.24 7.31 2wsaA1 VAL 307 HA 0.10 0.17 1.02 -0.75 4.13 4.66 2wsaA1 VAL 307 HB -0.58 0.05 0.01 -0.04 2.12 1.56 2wsaA1 VAL 307 HG13 -0.95 0.01 -0.14 -0.04 0.97 -0.16 2wsaA1 VAL 307 HG23 -0.07 0.02 -0.31 -0.04 0.95 0.55 2wsaA1 VAL 308 H -0.77 0.44 0.30 -0.55 8.24 7.65 2wsaA1 VAL 308 HA -0.20 0.24 1.01 -0.75 4.13 4.42 2wsaA1 VAL 308 HB -1.20 -0.01 -0.12 -0.04 2.12 0.75 2wsaA1 VAL 308 HG13 -0.83 -0.00 -0.09 -0.04 0.97 0.00 2wsaA1 VAL 308 HG23 0.08 0.07 -0.10 -0.04 0.95 0.95 2wsaA1 PHE 309 H -0.09 0.72 0.35 -0.55 8.34 8.77 2wsaA1 PHE 309 HA -0.22 0.06 0.85 -0.75 4.62 4.55 2wsaA1 PHE 309 HB2 -1.66 -0.01 0.09 -0.04 3.15 1.53 2wsaA1 PHE 309 HB3 -0.18 -0.01 -0.03 -0.04 3.06 2.80 2wsaA1 PHE 309 HD2 -0.22 0.12 -0.15 -0.04 7.28 6.99 2wsaA1 PHE 309 HE2 0.19 0.03 -0.25 -0.04 7.38 7.31 2wsaA1 PHE 309 HZ 0.26 -0.02 -0.13 -0.04 7.32 7.38 2wsaA1 THR 310 H -0.19 0.22 0.24 -0.55 8.28 8.00 2wsaA1 THR 310 HA 0.15 0.30 1.22 -0.75 4.39 5.31 2wsaA1 THR 310 HB -0.05 -0.01 0.11 -0.04 4.32 4.33 2wsaA1 THR 310 HG23 0.19 -0.02 -0.15 -0.04 1.22 1.19 2wsaA1 TYR 311 H -0.15 0.73 0.41 -0.55 8.29 8.73 2wsaA1 TYR 311 HA -0.13 0.18 1.06 -0.75 4.56 4.91 2wsaA1 TYR 311 HB2 -1.31 -0.04 -0.01 -0.04 3.06 1.66 2wsaA1 TYR 311 HB3 -0.28 0.02 -0.09 -0.04 2.98 2.59 2wsaA1 TYR 311 HD2 -0.02 -0.01 -0.39 -0.04 7.15 6.69 2wsaA1 TYR 311 HE2 0.17 0.00 -0.16 -0.04 6.85 6.82 2wsaA1 VAL 312 H 0.00 0.73 0.32 -0.55 8.24 8.74 2wsaA1 VAL 312 HA 0.11 0.21 1.17 -0.75 4.13 4.86 2wsaA1 VAL 312 HB 0.06 0.03 0.07 -0.04 2.12 2.24 2wsaA1 VAL 312 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2wsaA1 VAL 312 HG23 0.00 0.01 -0.16 -0.04 0.95 0.77 2wsaA1 VAL 313 H 0.09 0.59 0.20 -0.55 8.24 8.57 2wsaA1 VAL 313 HA 0.06 0.23 0.65 -0.75 4.13 4.31 2wsaA1 VAL 313 HB 0.06 -0.17 0.18 -0.04 2.12 2.15 2wsaA1 VAL 313 HG13 0.04 0.03 -0.18 -0.04 0.97 0.82 2wsaA1 VAL 313 HG23 0.08 0.01 -0.15 -0.04 0.95 0.84 2wsaA1 GLU 314 H 0.04 0.80 0.03 -0.55 8.60 8.93 2wsaA1 GLU 314 HA 0.03 0.38 1.04 -0.75 4.29 4.99 2wsaA1 GLU 314 HB2 0.02 -0.02 -0.22 -0.04 2.09 1.83 2wsaA1 GLU 314 HB3 0.02 0.11 0.06 -0.04 1.99 2.14 2wsaA1 GLU 314 HG2 0.02 -0.23 -0.49 -0.04 2.34 1.59 2wsaA1 GLU 314 HG3 0.02 -0.04 -0.59 -0.04 2.34 1.68 2wsaA1 ASN 315 H 0.03 0.41 0.13 -0.55 8.53 8.54 2wsaA1 ASN 315 HA 0.02 0.17 0.92 -0.75 4.76 5.11 2wsaA1 ASN 315 HB2 0.02 0.04 0.07 -0.04 2.88 2.96 2wsaA1 ASN 315 HB3 0.02 -0.00 -0.01 -0.04 2.79 2.76 2wsaA1 ASN 315 HD21 0.03 0.47 -0.12 -0.04 7.03 7.36 2wsaA1 ASN 315 HD22 0.02 -0.08 -0.14 -0.04 7.74 7.51 2wsaA1 ASP 316 H 0.01 0.33 0.01 -0.55 8.40 8.21 2wsaA1 ASP 316 HA 0.01 0.04 0.18 -0.75 4.63 4.11 2wsaA1 ASP 316 HB2 0.01 0.18 -0.39 -0.04 2.71 2.47 2wsaA1 ASP 316 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 2wsaA1 LYS 317 H 0.01 0.05 -0.39 -0.55 8.42 7.53 2wsaA1 LYS 317 HA 0.01 0.20 -0.03 -0.75 4.32 3.74 2wsaA1 LYS 317 HB2 0.01 -0.08 -0.00 -0.04 1.87 1.76 2wsaA1 LYS 317 HB3 0.01 0.17 0.09 -0.04 1.79 2.02 2wsaA1 LYS 317 HG2 0.01 0.12 -0.00 -0.04 1.46 1.54 2wsaA1 LYS 317 HG3 0.01 -0.11 0.01 -0.04 1.46 1.33 2wsaA1 LYS 317 HD2 0.00 0.06 0.01 -0.04 1.69 1.73 2wsaA1 LYS 317 HD3 0.00 0.08 0.00 -0.04 1.68 1.72 2wsaA1 LYS 317 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 2wsaA1 LYS 317 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 2wsaA1 LYS 318 H 0.02 0.30 -0.11 -0.55 8.42 8.07 2wsaA1 LYS 318 HA 0.01 0.21 0.89 -0.75 4.32 4.68 2wsaA1 LYS 318 HB2 0.02 -0.09 0.01 -0.04 1.87 1.76 2wsaA1 LYS 318 HB3 0.02 0.07 -0.07 -0.04 1.79 1.77 2wsaA1 LYS 318 HG2 0.01 0.08 0.03 -0.04 1.46 1.54 2wsaA1 LYS 318 HG3 0.02 0.01 -0.02 -0.04 1.46 1.42 2wsaA1 LYS 318 HD2 0.02 0.06 0.02 -0.04 1.69 1.76 2wsaA1 LYS 318 HD3 0.02 -0.01 0.08 -0.04 1.68 1.73 2wsaA1 LYS 318 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 2wsaA1 LYS 318 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2wsaA1 VAL 319 H 0.02 0.18 0.11 -0.55 8.24 8.00 2wsaA1 VAL 319 HA 0.04 0.30 0.97 -0.75 4.13 4.68 2wsaA1 VAL 319 HB 0.02 -0.03 0.12 -0.04 2.12 2.18 2wsaA1 VAL 319 HG13 0.06 0.02 -0.19 -0.04 0.97 0.82 2wsaA1 VAL 319 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 2wsaA1 THR 320 H 0.06 0.52 0.42 -0.55 8.28 8.73 2wsaA1 THR 320 HA 0.06 0.23 0.77 -0.75 4.39 4.70 2wsaA1 THR 320 HB 0.04 -0.08 0.02 -0.04 4.32 4.25 2wsaA1 THR 320 HG23 0.03 0.03 -0.19 -0.04 1.22 1.05 2wsaA1 ASP 321 H 0.10 0.24 0.34 -0.55 8.40 8.54 2wsaA1 ASP 321 HA 0.12 0.28 0.83 -0.75 4.63 5.11 2wsaA1 ASP 321 HB2 0.08 -0.05 0.01 -0.04 2.71 2.70 2wsaA1 ASP 321 HB3 0.05 0.14 0.23 -0.04 2.70 3.08 2wsaA1 PHE 322 H 0.06 0.68 0.42 -0.55 8.34 8.95 2wsaA1 PHE 322 HA 0.00 0.13 0.65 -0.75 4.62 4.64 2wsaA1 PHE 322 HB2 -0.00 0.14 0.13 -0.04 3.15 3.38 2wsaA1 PHE 322 HB3 0.04 -0.06 -0.17 -0.04 3.06 2.83 2wsaA1 PHE 322 HD2 0.09 0.03 -0.24 -0.04 7.28 7.12 2wsaA1 PHE 322 HE2 0.15 0.06 -0.33 -0.04 7.38 7.22 2wsaA1 PHE 322 HZ 0.16 0.02 -0.31 -0.04 7.32 7.15 2wsaA1 PHE 323 H -0.18 0.61 0.38 -0.55 8.34 8.60 2wsaA1 PHE 323 HA -0.21 0.16 0.68 -0.75 4.62 4.50 2wsaA1 PHE 323 HB2 0.04 0.06 0.06 -0.04 3.15 3.27 2wsaA1 PHE 323 HB3 -0.07 -0.05 -0.08 -0.04 3.06 2.82 2wsaA1 PHE 323 HD2 0.15 0.02 -0.40 -0.04 7.28 7.01 2wsaA1 PHE 323 HE2 0.14 0.00 -0.19 -0.04 7.38 7.30 2wsaA1 PHE 323 HZ -0.30 0.05 -0.31 -0.04 7.32 6.72 2wsaA1 SER 324 H 0.46 0.44 0.26 -0.55 8.46 9.08 2wsaA1 SER 324 HA 0.44 0.31 1.11 -0.75 4.49 5.60 2wsaA1 SER 324 HB2 0.49 -0.05 -0.10 -0.04 3.95 4.25 2wsaA1 SER 324 HB3 0.52 -0.03 0.10 -0.04 3.93 4.48 2wsaA1 PHE 325 H 0.18 0.65 0.42 -0.55 8.34 9.03 2wsaA1 PHE 325 HA 0.25 0.20 0.68 -0.75 4.62 4.99 2wsaA1 PHE 325 HB2 -0.07 0.04 -0.05 -0.04 3.15 3.03 2wsaA1 PHE 325 HB3 0.07 -0.04 -0.09 -0.04 3.06 2.96 2wsaA1 PHE 325 HD2 -0.06 0.00 -0.25 -0.04 7.28 6.93 2wsaA1 PHE 325 HE2 -0.78 -0.01 -0.19 -0.04 7.38 6.37 2wsaA1 PHE 325 HZ -0.41 0.03 -0.24 -0.04 7.32 6.66 2wsaA1 TYR 326 H -0.05 0.46 0.30 -0.55 8.29 8.45 2wsaA1 TYR 326 HA 0.20 0.25 1.07 -0.75 4.56 5.33 2wsaA1 TYR 326 HB2 0.26 0.11 0.17 -0.04 3.06 3.56 2wsaA1 TYR 326 HB3 -0.03 -0.00 0.01 -0.04 2.98 2.92 2wsaA1 TYR 326 HD2 0.14 0.02 -0.24 -0.04 7.15 7.02 2wsaA1 TYR 326 HE2 -0.05 0.01 -0.18 -0.04 6.85 6.58 2wsaA1 ARG 327 H 0.57 0.60 0.28 -0.55 8.46 9.36 2wsaA1 ARG 327 HA 0.52 0.27 0.96 -0.75 4.34 5.34 2wsaA1 ARG 327 HB2 0.88 -0.07 -0.14 -0.04 1.90 2.53 2wsaA1 ARG 327 HB3 0.56 0.11 0.08 -0.04 1.80 2.51 2wsaA1 ARG 327 HG2 0.30 -0.05 -0.21 -0.04 1.67 1.67 2wsaA1 ARG 327 HG3 0.44 0.01 -0.14 -0.04 1.67 1.93 2wsaA1 ARG 327 HD2 0.25 -0.03 -0.12 -0.04 3.22 3.29 2wsaA1 ARG 327 HD3 0.30 0.13 0.01 -0.04 3.22 3.63 2wsaA1 ILE 328 H 0.40 0.52 0.21 -0.55 8.25 8.83 2wsaA1 ILE 328 HA -0.10 0.18 0.58 -0.75 4.18 4.08 2wsaA1 ILE 328 HB -0.20 -0.04 0.08 -0.04 1.89 1.68 2wsaA1 ILE 328 HG12 -1.12 0.01 0.02 -0.04 1.49 0.36 2wsaA1 ILE 328 HG13 -0.07 -0.02 -0.44 -0.04 1.21 0.63 2wsaA1 ILE 328 HG23 -0.83 0.02 -0.15 -0.04 0.93 -0.07 2wsaA1 ILE 328 HD13 -0.89 -0.03 -0.07 -0.04 0.88 -0.15 2wsaA1 PRO 329 HA 0.06 0.20 0.95 -0.51 4.44 5.13 2wsaA1 PRO 329 HB2 0.06 0.03 -0.10 -0.04 2.28 2.24 2wsaA1 PRO 329 HB3 0.04 -0.03 0.03 -0.04 2.02 2.02 2wsaA1 PRO 329 HG2 0.09 0.20 0.08 -0.04 2.03 2.36 2wsaA1 PRO 329 HG3 0.08 0.00 0.05 -0.04 2.03 2.13 2wsaA1 PRO 329 HD2 -0.00 0.12 0.08 -0.04 3.68 3.84 2wsaA1 PRO 329 HD3 0.10 0.14 0.03 -0.04 3.65 3.88 2wsaA1 SER 330 H 0.03 0.61 0.36 -0.55 8.46 8.92 2wsaA1 SER 330 HA 0.16 0.18 0.87 -0.75 4.49 4.95 2wsaA1 SER 330 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 2wsaA1 SER 330 HB3 0.11 0.01 -0.14 -0.04 3.93 3.87 2wsaA1 THR 331 H 0.12 0.63 0.20 -0.55 8.28 8.68 2wsaA1 THR 331 HA 0.09 0.15 0.68 -0.75 4.39 4.57 2wsaA1 THR 331 HB 0.08 -0.02 0.14 -0.04 4.32 4.47 2wsaA1 THR 331 HG23 0.06 0.01 -0.19 -0.04 1.22 1.05 2wsaA1 VAL 332 H 0.11 0.67 0.18 -0.55 8.24 8.66 2wsaA1 VAL 332 HA 0.27 0.12 0.79 -0.75 4.13 4.56 2wsaA1 VAL 332 HB 0.14 0.14 -0.14 -0.04 2.12 2.22 2wsaA1 VAL 332 HG13 0.18 -0.06 -0.05 -0.04 0.97 1.00 2wsaA1 VAL 332 HG23 0.18 -0.03 -0.31 -0.04 0.95 0.76 2wsaA1 ILE 333 H -0.02 0.68 0.24 -0.55 8.25 8.60 2wsaA1 ILE 333 HA 0.01 0.06 0.16 -0.75 4.18 3.66 2wsaA1 ILE 333 HB -0.09 0.05 0.00 -0.04 1.89 1.81 2wsaA1 ILE 333 HG12 -0.00 0.00 -0.15 -0.04 1.49 1.30 2wsaA1 ILE 333 HG13 0.01 0.04 -0.28 -0.04 1.21 0.93 2wsaA1 ILE 333 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.70 2wsaA1 ILE 333 HD13 -0.05 -0.06 -0.45 -0.04 0.88 0.28 2wsaA1 GLY 334 H -0.05 0.01 0.07 -0.55 8.43 7.91 2wsaA1 GLY 334 HA2 -0.02 0.16 0.51 -0.51 4.01 4.15 2wsaA1 GLY 334 HA3 -0.05 -0.00 0.27 -0.51 4.01 3.72 2wsaA1 ASN 335 H 0.02 0.01 -0.06 -0.55 8.53 7.95 2wsaA1 ASN 335 HA 0.03 0.04 0.52 -0.75 4.76 4.60 2wsaA1 ASN 335 HB2 0.09 0.04 0.09 -0.04 2.88 3.06 2wsaA1 ASN 335 HB3 0.13 0.11 0.02 -0.04 2.79 3.01 2wsaA1 ASN 335 HD21 0.11 -0.01 -0.03 -0.04 7.03 7.05 2wsaA1 ASN 335 HD22 0.08 0.11 0.04 -0.04 7.74 7.93 2wsaA1 SER 336 H 0.02 0.07 0.21 -0.55 8.46 8.21 2wsaA1 SER 336 HA 0.00 0.23 0.56 -0.75 4.49 4.53 2wsaA1 ASN 337 H -0.02 0.01 0.01 -0.55 8.53 7.98 2wsaA1 ASN 337 HA -0.15 0.12 0.39 -0.75 4.76 4.36 2wsaA1 ASN 337 HB2 -0.12 -0.02 0.03 -0.04 2.88 2.73 2wsaA1 ASN 337 HB3 -0.52 0.01 -0.01 -0.04 2.79 2.22 2wsaA1 ASN 337 HD21 -0.08 -0.00 0.01 -0.04 7.03 6.92 2wsaA1 ASN 337 HD22 -0.18 0.00 0.02 -0.04 7.74 7.54 2wsaA1 TYR 338 H 0.07 0.19 -0.28 -0.55 8.29 7.72 2wsaA1 TYR 338 HA 0.01 0.15 0.85 -0.75 4.56 4.81 2wsaA1 TYR 338 HB2 0.03 -0.02 -0.06 -0.04 3.06 2.97 2wsaA1 TYR 338 HB3 0.01 0.03 0.01 -0.04 2.98 2.99 2wsaA1 TYR 338 HD2 0.00 -0.02 -0.03 -0.04 7.15 7.06 2wsaA1 TYR 338 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.77 2wsaA1 ASN 339 H 0.12 0.08 0.15 -0.55 8.53 8.33 2wsaA1 ASN 339 HA 0.08 0.39 0.95 -0.75 4.76 5.43 2wsaA1 ASN 339 HB2 0.06 -0.05 0.08 -0.04 2.88 2.92 2wsaA1 ASN 339 HB3 0.06 0.01 0.05 -0.04 2.79 2.87 2wsaA1 ASN 339 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 2wsaA1 ASN 339 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.68 2wsaA1 LEU 340 H 0.10 0.08 0.12 -0.55 8.37 8.13 2wsaA1 LEU 340 HA 0.06 0.32 1.02 -0.75 4.35 5.00 2wsaA1 LEU 340 HB2 0.02 -0.05 -0.02 -0.04 1.64 1.56 2wsaA1 LEU 340 HB3 0.02 0.00 -0.15 -0.04 1.64 1.47 2wsaA1 LEU 340 HG 0.06 -0.08 -0.37 -0.04 1.64 1.21 2wsaA1 LEU 340 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.85 2wsaA1 LEU 340 HD23 0.08 0.03 -0.16 -0.04 0.89 0.79 2wsaA1 LEU 341 H -0.00 0.78 0.27 -0.55 8.37 8.87 2wsaA1 LEU 341 HA -0.17 0.11 0.76 -0.75 4.35 4.29 2wsaA1 LEU 341 HB2 -0.22 0.06 -0.01 -0.04 1.64 1.43 2wsaA1 LEU 341 HB3 -0.22 -0.06 0.16 -0.04 1.64 1.48 2wsaA1 LEU 341 HG -0.43 0.01 -0.06 -0.04 1.64 1.12 2wsaA1 LEU 341 HD13 -1.00 0.00 -0.10 -0.04 0.93 -0.20 2wsaA1 LEU 341 HD23 -0.45 -0.00 -0.35 -0.04 0.89 0.05 2wsaA1 ASN 342 H -0.14 0.21 0.05 -0.55 8.53 8.10 2wsaA1 ASN 342 HA -0.02 0.09 0.56 -0.75 4.76 4.63 2wsaA1 ASN 342 HB2 -0.15 0.02 0.05 -0.04 2.88 2.76 2wsaA1 ASN 342 HB3 -0.19 -0.02 0.31 -0.04 2.79 2.85 2wsaA1 ASN 342 HD21 -0.94 0.00 -0.19 -0.04 7.03 5.86 2wsaA1 ASN 342 HD22 -0.50 0.40 -0.20 -0.04 7.74 7.40 2wsaA1 ALA 343 H 0.09 0.38 0.17 -0.55 8.40 8.49 2wsaA1 ALA 343 HA -0.04 0.17 1.07 -0.75 4.34 4.79 2wsaA1 ALA 343 HB3 -0.14 0.04 -0.03 -0.04 1.41 1.24 2wsaA1 ALA 344 H -0.17 0.60 0.39 -0.55 8.40 8.67 2wsaA1 ALA 344 HA -0.07 0.28 0.89 -0.75 4.34 4.68 2wsaA1 ALA 344 HB3 -0.89 -0.01 0.02 -0.04 1.41 0.49 2wsaA1 TYR 345 H 0.01 0.68 0.34 -0.55 8.29 8.77 2wsaA1 TYR 345 HA -0.08 0.25 0.99 -0.75 4.56 4.96 2wsaA1 TYR 345 HB2 -1.66 -0.04 0.06 -0.04 3.06 1.38 2wsaA1 TYR 345 HB3 -0.43 0.08 -0.09 -0.04 2.98 2.50 2wsaA1 TYR 345 HD2 0.05 0.09 -0.15 -0.04 7.15 7.09 2wsaA1 TYR 345 HE2 0.10 0.06 -0.07 -0.04 6.85 6.90 2wsaA1 VAL 346 H 0.09 0.59 0.35 -0.55 8.24 8.73 2wsaA1 VAL 346 HA 0.19 0.03 0.50 -0.75 4.13 4.10 2wsaA1 VAL 346 HB 0.18 -0.06 0.19 -0.04 2.12 2.39 2wsaA1 VAL 346 HG13 0.28 0.04 -0.08 -0.04 0.97 1.17 2wsaA1 VAL 346 HG23 0.11 0.02 -0.06 -0.04 0.95 0.98 2wsaA1 HIS 347 H 0.43 0.53 0.33 -0.55 8.41 9.15 2wsaA1 HIS 347 HA 0.25 0.07 0.56 -0.75 4.63 4.76 2wsaA1 HIS 347 HB2 0.54 -0.05 -0.16 -0.04 3.26 3.55 2wsaA1 HIS 347 HB3 0.42 0.05 -0.16 -0.04 3.20 3.46 2wsaA1 HIS 347 HD2 0.18 -0.01 -0.07 -0.04 6.97 7.03 2wsaA1 HIS 347 HE1 0.62 0.30 -0.02 -0.04 7.75 8.61 2wsaA1 TYR 348 H -0.17 0.11 0.07 -0.55 8.29 7.75 2wsaA1 TYR 348 HA -0.05 0.15 0.76 -0.75 4.56 4.67 2wsaA1 TYR 348 HB2 0.12 -0.02 -0.00 -0.04 3.06 3.11 2wsaA1 TYR 348 HB3 0.23 0.04 0.02 -0.04 2.98 3.23 2wsaA1 TYR 348 HD2 -0.38 0.02 0.02 -0.04 7.15 6.76 2wsaA1 TYR 348 HE2 0.01 0.24 0.07 -0.04 6.85 7.13 2wsaA1 TYR 349 H -0.19 0.34 0.24 -0.55 8.29 8.13 2wsaA1 TYR 349 HA -1.24 0.10 0.40 -0.75 4.56 3.07 2wsaA1 TYR 349 HB2 -0.19 0.05 0.20 -0.04 3.06 3.08 2wsaA1 TYR 349 HB3 -0.05 -0.00 -0.01 -0.04 2.98 2.88 2wsaA1 TYR 349 HD2 -0.02 0.05 -0.32 -0.04 7.15 6.82 2wsaA1 TYR 349 HE2 0.17 0.02 -0.07 -0.04 6.85 6.93 2wsaA1 ALA 350 H -0.41 0.61 0.32 -0.55 8.40 8.37 2wsaA1 ALA 350 HA -0.23 0.10 0.42 -0.75 4.34 3.88 2wsaA1 ALA 350 HB3 0.25 0.04 -0.07 -0.04 1.41 1.59 2wsaA1 ALA 351 H -0.20 0.30 0.17 -0.55 8.40 8.12 2wsaA1 ALA 351 HA -0.00 0.02 1.02 -0.75 4.34 4.63 2wsaA1 ALA 351 HB3 -0.06 0.05 0.04 -0.04 1.41 1.39 2wsaA1 THR 352 H 0.02 0.09 0.27 -0.55 8.28 8.12 2wsaA1 THR 352 HA 0.01 0.25 0.92 -0.75 4.39 4.82 2wsaA1 THR 352 HB 0.04 -0.02 0.14 -0.04 4.32 4.44 2wsaA1 THR 352 HG23 0.06 0.00 -0.11 -0.04 1.22 1.13 2wsaA1 SER 353 H 0.01 -0.10 0.17 -0.55 8.46 8.00 2wsaA1 SER 353 HA 0.01 0.29 0.94 -0.75 4.49 4.97 2wsaA1 SER 353 HB2 0.01 0.03 0.07 -0.04 3.95 4.03 2wsaA1 SER 353 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 2wsaA1 ILE 354 H -0.02 0.04 0.08 -0.55 8.25 7.80 2wsaA1 ILE 354 HA -0.04 0.27 0.83 -0.75 4.18 4.50 2wsaA1 ILE 354 HB -0.09 0.06 0.05 -0.04 1.89 1.87 2wsaA1 ILE 354 HG12 -0.01 -0.15 -0.04 -0.04 1.49 1.25 2wsaA1 ILE 354 HG13 -0.06 0.04 -0.22 -0.04 1.21 0.92 2wsaA1 ILE 354 HG23 -0.02 -0.00 -0.19 -0.04 0.93 0.68 2wsaA1 ILE 354 HD13 -0.02 0.00 -0.19 -0.04 0.88 0.63 2wsaA1 PRO 355 HA -0.06 0.17 0.56 -0.51 4.44 4.60 2wsaA1 PRO 355 HB2 -0.50 -0.14 -0.04 -0.04 2.28 1.55 2wsaA1 PRO 355 HB3 -0.02 0.13 0.11 -0.04 2.02 2.20 2wsaA1 PRO 355 HG2 -0.37 0.00 0.07 -0.04 2.03 1.70 2wsaA1 PRO 355 HG3 -0.03 0.14 0.07 -0.04 2.03 2.16 2wsaA1 PRO 355 HD2 -0.13 0.08 0.20 -0.04 3.68 3.79 2wsaA1 PRO 355 HD3 -0.05 0.24 0.14 -0.04 3.65 3.93 2wsaA1 LEU 356 H -0.02 0.24 0.16 -0.55 8.37 8.19 2wsaA1 LEU 356 HA -0.14 0.07 0.24 -0.75 4.35 3.77 2wsaA1 LEU 356 HB2 0.03 0.08 0.13 -0.04 1.64 1.83 2wsaA1 LEU 356 HB3 0.12 0.03 0.03 -0.04 1.64 1.78 2wsaA1 LEU 356 HG -0.16 -0.02 -0.16 -0.04 1.64 1.26 2wsaA1 LEU 356 HD13 -0.36 -0.00 -0.03 -0.04 0.93 0.49 2wsaA1 LEU 356 HD23 0.23 0.03 -0.06 -0.04 0.89 1.05 2wsaA1 HIS 357 H 0.04 0.14 -0.17 -0.55 8.41 7.87 2wsaA1 HIS 357 HA -0.14 0.10 0.41 -0.75 4.63 4.24 2wsaA1 HIS 357 HB2 0.02 0.08 0.01 -0.04 3.26 3.33 2wsaA1 HIS 357 HB3 0.07 0.06 0.07 -0.04 3.20 3.37 2wsaA1 HIS 357 HD2 0.02 0.00 0.01 -0.04 6.97 6.95 2wsaA1 HIS 357 HE1 -0.01 0.04 -0.05 -0.04 7.75 7.69 2wsaA1 GLN 358 H -0.69 0.19 -0.39 -0.55 8.47 7.04 2wsaA1 GLN 358 HA -0.12 0.10 0.46 -0.75 4.36 4.05 2wsaA1 GLN 358 HB2 -0.36 -0.01 0.06 -0.04 2.15 1.79 2wsaA1 GLN 358 HB3 -0.24 0.13 0.05 -0.04 2.02 1.91 2wsaA1 GLN 358 HG2 -0.08 -0.04 -0.16 -0.04 2.40 2.08 2wsaA1 GLN 358 HG3 -0.06 0.02 0.02 -0.04 2.39 2.32 2wsaA1 GLN 358 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 2wsaA1 GLN 358 HE22 -0.02 -0.05 -0.07 -0.04 7.69 7.50 2wsaA1 LEU 359 H -0.21 0.36 -0.25 -0.55 8.37 7.73 2wsaA1 LEU 359 HA -0.04 0.02 0.40 -0.75 4.35 3.99 2wsaA1 LEU 359 HB2 -0.07 -0.04 -0.04 -0.04 1.64 1.45 2wsaA1 LEU 359 HB3 -0.19 0.11 0.08 -0.04 1.64 1.60 2wsaA1 LEU 359 HG 0.07 0.01 -0.31 -0.04 1.64 1.37 2wsaA1 LEU 359 HD13 0.19 -0.03 -0.17 -0.04 0.93 0.88 2wsaA1 LEU 359 HD23 -0.05 0.06 -0.13 -0.04 0.89 0.73 2wsaA1 ILE 360 H -0.38 0.64 -0.05 -0.55 8.25 7.91 2wsaA1 ILE 360 HA -0.62 0.01 0.36 -0.75 4.18 3.18 2wsaA1 ILE 360 HB -0.95 0.06 0.01 -0.04 1.89 0.97 2wsaA1 ILE 360 HG12 -0.71 0.12 0.02 -0.04 1.49 0.88 2wsaA1 ILE 360 HG13 -1.65 -0.01 -0.09 -0.04 1.21 -0.58 2wsaA1 ILE 360 HG23 -0.78 0.01 -0.09 -0.04 0.93 0.02 2wsaA1 ILE 360 HD13 -0.66 -0.00 -0.12 -0.04 0.88 0.06 2wsaA1 LEU 361 H -0.21 0.46 -0.33 -0.55 8.37 7.74 2wsaA1 LEU 361 HA -0.15 0.10 0.47 -0.75 4.35 4.00 2wsaA1 LEU 361 HB2 -0.05 0.09 0.11 -0.04 1.64 1.75 2wsaA1 LEU 361 HB3 -0.09 0.03 0.08 -0.04 1.64 1.63 2wsaA1 LEU 361 HG -0.08 -0.08 -0.20 -0.04 1.64 1.24 2wsaA1 LEU 361 HD13 -0.07 0.02 0.05 -0.04 0.93 0.89 2wsaA1 LEU 361 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2wsaA1 ASP 362 H -0.19 0.35 -0.37 -0.55 8.40 7.64 2wsaA1 ASP 362 HA -0.12 0.02 0.45 -0.75 4.63 4.23 2wsaA1 ASP 362 HB2 0.03 0.24 0.12 -0.04 2.71 3.06 2wsaA1 ASP 362 HB3 0.12 -0.01 -0.02 -0.04 2.70 2.74 2wsaA1 LEU 363 H -0.81 0.28 -0.24 -0.55 8.37 7.05 2wsaA1 LEU 363 HA -0.81 -0.01 0.41 -0.75 4.35 3.18 2wsaA1 LEU 363 HB2 -1.52 -0.05 0.02 -0.04 1.64 0.05 2wsaA1 LEU 363 HB3 -0.62 0.21 0.08 -0.04 1.64 1.27 2wsaA1 LEU 363 HG -0.24 -0.04 -0.14 -0.04 1.64 1.17 2wsaA1 LEU 363 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.69 2wsaA1 LEU 363 HD23 -0.47 -0.01 -0.32 -0.04 0.89 0.05 2wsaA1 LEU 364 H -0.35 0.51 -0.18 -0.55 8.37 7.80 2wsaA1 LEU 364 HA -0.32 -0.02 0.29 -0.75 4.35 3.54 2wsaA1 LEU 364 HB2 -0.18 0.13 0.12 -0.04 1.64 1.66 2wsaA1 LEU 364 HB3 -0.20 0.05 -0.02 -0.04 1.64 1.44 2wsaA1 LEU 364 HG -0.20 0.11 0.01 -0.04 1.64 1.52 2wsaA1 LEU 364 HD13 -0.11 0.01 -0.03 -0.04 0.93 0.76 2wsaA1 LEU 364 HD23 -0.24 -0.02 -0.11 -0.04 0.89 0.48 2wsaA1 ILE 365 H -0.19 0.45 -0.24 -0.55 8.25 7.72 2wsaA1 ILE 365 HA -0.06 0.13 0.31 -0.75 4.18 3.81 2wsaA1 ILE 365 HB -0.09 -0.05 0.09 -0.04 1.89 1.80 2wsaA1 ILE 365 HG12 -0.07 0.12 -0.04 -0.04 1.49 1.47 2wsaA1 ILE 365 HG13 -0.10 0.14 0.02 -0.04 1.21 1.22 2wsaA1 ILE 365 HG23 -0.02 0.04 -0.57 -0.04 0.93 0.34 2wsaA1 ILE 365 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.64 2wsaA1 VAL 366 H -0.14 0.69 -0.09 -0.55 8.24 8.16 2wsaA1 VAL 366 HA -0.01 0.01 0.34 -0.75 4.13 3.71 2wsaA1 VAL 366 HB -0.02 0.07 0.04 -0.04 2.12 2.18 2wsaA1 VAL 366 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.81 2wsaA1 VAL 366 HG23 -0.25 0.01 -0.05 -0.04 0.95 0.62 2wsaA1 ALA 367 H -0.35 0.67 -0.23 -0.55 8.40 7.93 2wsaA1 ALA 367 HA -0.29 -0.03 0.28 -0.75 4.34 3.55 2wsaA1 ALA 367 HB3 -0.86 -0.00 -0.03 -0.04 1.41 0.47 2wsaA1 HIS 368 H -0.05 0.70 -0.16 -0.55 8.41 8.36 2wsaA1 HIS 368 HA -0.05 0.09 0.46 -0.75 4.63 4.38 2wsaA1 HIS 368 HB2 -0.11 -0.00 0.09 -0.04 3.26 3.20 2wsaA1 HIS 368 HB3 -0.09 0.11 0.13 -0.04 3.20 3.31 2wsaA1 HIS 368 HD2 -0.08 0.05 -0.02 -0.04 6.97 6.88 2wsaA1 HIS 368 HE1 -0.03 -0.07 -0.04 -0.04 7.75 7.56 2wsaA1 SER 369 H 0.04 0.66 -0.12 -0.55 8.46 8.50 2wsaA1 SER 369 HA -0.07 0.02 0.46 -0.75 4.49 4.14 2wsaA1 SER 369 HB2 0.04 0.04 0.10 -0.04 3.95 4.09 2wsaA1 SER 369 HB3 0.03 -0.10 0.01 -0.04 3.93 3.84 2wsaA1 ARG 370 H 0.05 0.43 -0.40 -0.55 8.46 8.00 2wsaA1 ARG 370 HA 0.03 0.06 0.57 -0.75 4.34 4.25 2wsaA1 ARG 370 HB2 0.30 0.10 0.06 -0.04 1.90 2.32 2wsaA1 ARG 370 HB3 0.17 -0.11 0.09 -0.04 1.80 1.91 2wsaA1 ARG 370 HG2 0.18 -0.06 -0.02 -0.04 1.67 1.72 2wsaA1 ARG 370 HG3 0.16 0.10 -0.04 -0.04 1.67 1.85 2wsaA1 ARG 370 HD2 0.29 0.02 -0.18 -0.04 3.22 3.31 2wsaA1 ARG 370 HD3 0.21 -0.07 -0.07 -0.04 3.22 3.24 2wsaA1 GLY 371 H -0.12 0.50 -0.45 -0.55 8.43 7.81 2wsaA1 GLY 371 HA2 -0.18 0.03 0.25 -0.51 4.01 3.60 2wsaA1 GLY 371 HA3 -0.18 0.03 0.48 -0.51 4.01 3.82 2wsaA1 PHE 372 H 0.12 0.52 -0.08 -0.55 8.34 8.35 2wsaA1 PHE 372 HA -0.12 0.07 0.74 -0.75 4.62 4.55 2wsaA1 PHE 372 HB2 -0.22 0.02 -0.17 -0.04 3.15 2.74 2wsaA1 PHE 372 HB3 -0.19 -0.04 -0.03 -0.04 3.06 2.77 2wsaA1 PHE 372 HD2 -0.12 0.11 -0.37 -0.04 7.28 6.86 2wsaA1 PHE 372 HE2 -0.12 -0.01 -0.20 -0.04 7.38 7.01 2wsaA1 PHE 372 HZ -0.17 -0.06 -0.21 -0.04 7.32 6.83 2wsaA1 ASP 373 H -0.06 0.72 0.37 -0.55 8.40 8.89 2wsaA1 ASP 373 HA -0.12 0.15 0.63 -0.75 4.63 4.53 2wsaA1 ASP 373 HB2 -0.23 0.01 0.04 -0.04 2.71 2.49 2wsaA1 ASP 373 HB3 -0.25 -0.08 0.05 -0.04 2.70 2.39 2wsaA1 VAL 374 H -0.14 0.39 0.20 -0.55 8.24 8.13 2wsaA1 VAL 374 HA -0.24 0.19 0.73 -0.75 4.13 4.05 2wsaA1 VAL 374 HB -0.45 -0.00 -0.29 -0.04 2.12 1.33 2wsaA1 VAL 374 HG13 -0.46 -0.01 -0.23 -0.04 0.97 0.23 2wsaA1 VAL 374 HG23 -0.19 0.02 -0.22 -0.04 0.95 0.52 2wsaA1 CYS 375 H -0.24 0.61 0.28 -0.55 8.50 8.60 2wsaA1 CYS 375 HA -0.26 0.32 1.03 -0.75 4.58 4.91 2wsaA1 CYS 375 HB2 -0.30 0.01 -0.03 -0.04 2.97 2.60 2wsaA1 CYS 375 HB3 -0.30 -0.00 0.12 -0.04 2.97 2.75 2wsaA1 ASN 376 H -0.29 0.76 0.40 -0.55 8.53 8.85 2wsaA1 ASN 376 HA 0.11 0.33 1.02 -0.75 4.76 5.47 2wsaA1 ASN 376 HB2 -0.99 0.01 -0.00 -0.04 2.88 1.85 2wsaA1 ASN 376 HB3 0.03 -0.01 -0.02 -0.04 2.79 2.74 2wsaA1 ASN 376 HD21 -0.13 -0.02 -0.14 -0.04 7.03 6.70 2wsaA1 ASN 376 HD22 -0.46 0.02 -0.13 -0.04 7.74 7.13 2wsaA1 MET 377 H 0.20 0.57 0.40 -0.55 8.47 9.09 2wsaA1 MET 377 HA 0.22 0.08 0.43 -0.75 4.52 4.50 2wsaA1 MET 377 HB2 0.07 0.09 0.15 -0.04 2.15 2.42 2wsaA1 MET 377 HB3 0.12 0.04 -0.01 -0.04 2.03 2.14 2wsaA1 MET 377 HG2 0.05 -0.01 -0.20 -0.04 2.63 2.42 2wsaA1 MET 377 HG3 -0.07 -0.02 -0.45 -0.04 2.56 1.98 2wsaA1 MET 377 HE3 -1.15 0.01 -0.22 -0.04 2.10 0.70 2wsaA1 VAL 378 H 0.04 0.21 0.18 -0.55 8.24 8.13 2wsaA1 VAL 378 HA -0.16 0.27 0.84 -0.75 4.13 4.32 2wsaA1 VAL 378 HB -0.04 0.00 0.05 -0.04 2.12 2.09 2wsaA1 VAL 378 HG13 -0.08 0.03 -0.14 -0.04 0.97 0.75 2wsaA1 VAL 378 HG23 -0.60 0.00 -0.10 -0.04 0.95 0.22 2wsaA1 GLU 379 H 0.03 0.42 0.08 -0.55 8.60 8.59 2wsaA1 GLU 379 HA -0.21 0.06 0.34 -0.75 4.29 3.72 2wsaA1 GLU 379 HB2 -0.12 -0.04 0.16 -0.04 2.09 2.05 2wsaA1 GLU 379 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 2wsaA1 GLU 379 HG2 0.09 0.08 0.20 -0.04 2.34 2.67 2wsaA1 GLU 379 HG3 -0.00 0.03 0.07 -0.04 2.34 2.39 2wsaA1 ILE 380 H -0.07 0.34 -0.70 -0.55 8.25 7.27 2wsaA1 ILE 380 HA -0.10 0.32 0.56 -0.75 4.18 4.20 2wsaA1 ILE 380 HB -0.20 0.21 0.13 -0.04 1.89 2.00 2wsaA1 ILE 380 HG12 -0.02 -0.09 -0.06 -0.04 1.49 1.27 2wsaA1 ILE 380 HG13 -0.07 -0.02 -0.26 -0.04 1.21 0.81 2wsaA1 ILE 380 HG23 -0.17 -0.02 -0.10 -0.04 0.93 0.60 2wsaA1 ILE 380 HD13 -0.04 0.01 -0.27 -0.04 0.88 0.53 2wsaA1 LEU 381 H -0.27 0.71 0.30 -0.55 8.37 8.56 2wsaA1 LEU 381 HA -0.80 0.13 0.33 -0.75 4.35 3.26 2wsaA1 LEU 381 HB2 0.01 0.03 -0.06 -0.04 1.64 1.58 2wsaA1 LEU 381 HB3 -0.11 -0.11 0.19 -0.04 1.64 1.57 2wsaA1 LEU 381 HG -0.33 0.02 -0.05 -0.04 1.64 1.24 2wsaA1 LEU 381 HD13 -0.29 -0.01 -0.08 -0.04 0.93 0.51 2wsaA1 LEU 381 HD23 -0.71 0.04 0.10 -0.04 0.89 0.27 2wsaA1 ASP 382 H 0.41 0.12 0.14 -0.55 8.40 8.52 2wsaA1 ASP 382 HA 0.14 0.22 0.82 -0.75 4.63 5.06 2wsaA1 ASP 382 HB2 0.52 0.00 0.13 -0.04 2.71 3.33 2wsaA1 ASP 382 HB3 0.21 -0.11 0.22 -0.04 2.70 2.98 2wsaA1 ASN 383 H -0.02 0.77 -0.26 -0.55 8.53 8.48 2wsaA1 ASN 383 HA -0.71 -0.01 0.20 -0.75 4.76 3.49 2wsaA1 ASN 383 HB2 -0.22 0.16 0.03 -0.04 2.88 2.81 2wsaA1 ASN 383 HB3 -0.46 -0.07 -0.08 -0.04 2.79 2.13 2wsaA1 ASN 383 HD21 0.13 -0.01 -0.02 -0.04 7.03 7.09 2wsaA1 ASN 383 HD22 -0.02 0.48 0.15 -0.04 7.74 8.31 2wsaA1 ARG 384 H -0.28 0.24 -0.36 -0.55 8.46 7.51 2wsaA1 ARG 384 HA -0.56 0.06 0.43 -0.75 4.34 3.51 2wsaA1 ARG 384 HB2 -0.16 0.05 -0.00 -0.04 1.90 1.74 2wsaA1 ARG 384 HB3 -0.19 -0.01 0.01 -0.04 1.80 1.56 2wsaA1 ARG 384 HG2 -0.23 0.06 0.01 -0.04 1.67 1.47 2wsaA1 ARG 384 HG3 -0.12 0.03 0.03 -0.04 1.67 1.57 2wsaA1 ARG 384 HD2 -0.56 -0.03 -0.01 -0.04 3.22 2.59 2wsaA1 ARG 384 HD3 -0.19 0.01 0.02 -0.04 3.22 3.01 2wsaA1 SER 385 H -0.29 0.57 -0.38 -0.55 8.46 7.81 2wsaA1 SER 385 HA -0.09 0.07 0.24 -0.75 4.49 3.96 2wsaA1 SER 385 HB2 0.04 -0.06 0.13 -0.04 3.95 4.02 2wsaA1 SER 385 HB3 0.00 0.02 0.11 -0.04 3.93 4.02 2wsaA1 PHE 386 H -0.84 0.35 -0.40 -0.55 8.34 6.91 2wsaA1 PHE 386 HA -0.03 0.16 0.92 -0.75 4.62 4.92 2wsaA1 PHE 386 HB2 -0.00 0.00 0.08 -0.04 3.15 3.18 2wsaA1 PHE 386 HB3 -0.02 -0.12 -0.18 -0.04 3.06 2.71 2wsaA1 PHE 386 HD2 -0.19 -0.06 -0.28 -0.04 7.28 6.70 2wsaA1 PHE 386 HE2 -0.64 -0.01 -0.18 -0.04 7.38 6.51 2wsaA1 PHE 386 HZ -0.27 0.02 -0.09 -0.04 7.32 6.93 2wsaA1 VAL 387 H -0.38 0.37 -0.15 -0.55 8.24 7.53 2wsaA1 VAL 387 HA -0.08 0.05 0.21 -0.75 4.13 3.55 2wsaA1 VAL 387 HB -0.26 0.07 0.14 -0.04 2.12 2.03 2wsaA1 VAL 387 HG13 0.05 -0.00 -0.24 -0.04 0.97 0.74 2wsaA1 VAL 387 HG23 -0.90 0.04 -0.07 -0.04 0.95 -0.01 2wsaA1 GLU 388 H -0.02 0.11 -0.15 -0.55 8.60 8.00 2wsaA1 GLU 388 HA 0.08 0.19 0.29 -0.75 4.29 4.10 2wsaA1 GLU 388 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 2wsaA1 GLU 388 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 2wsaA1 GLU 388 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2wsaA1 GLU 388 HG3 0.04 0.06 -0.01 -0.04 2.34 2.39 2wsaA1 GLN 389 H 0.03 0.04 -0.12 -0.55 8.47 7.86 2wsaA1 GLN 389 HA -0.00 0.10 0.39 -0.75 4.36 4.09 2wsaA1 GLN 389 HB2 -0.09 -0.04 0.09 -0.04 2.15 2.08 2wsaA1 GLN 389 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 2wsaA1 GLN 389 HG2 -0.03 0.08 -0.13 -0.04 2.40 2.27 2wsaA1 GLN 389 HG3 -0.08 0.02 0.06 -0.04 2.39 2.35 2wsaA1 GLN 389 HE21 -0.24 -0.05 -0.04 -0.04 6.97 6.60 2wsaA1 GLN 389 HE22 -0.09 0.05 -0.02 -0.04 7.69 7.60 2wsaA1 LEU 390 H 0.18 0.35 -0.31 -0.55 8.37 8.05 2wsaA1 LEU 390 HA 0.07 0.16 0.59 -0.75 4.35 4.42 2wsaA1 LEU 390 HB2 0.51 0.08 -0.03 -0.04 1.64 2.16 2wsaA1 LEU 390 HB3 0.17 -0.00 0.06 -0.04 1.64 1.84 2wsaA1 LEU 390 HG 0.20 -0.05 0.00 -0.04 1.64 1.75 2wsaA1 LEU 390 HD13 -0.08 0.00 -0.14 -0.04 0.93 0.67 2wsaA1 LEU 390 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 2wsaA1 LYS 391 H 0.14 0.21 -0.56 -0.55 8.42 7.66 2wsaA1 LYS 391 HA 0.13 0.06 0.32 -0.75 4.32 4.07 2wsaA1 LYS 391 HB2 0.10 0.16 -0.18 -0.04 1.87 1.91 2wsaA1 LYS 391 HB3 0.13 -0.11 0.15 -0.04 1.79 1.93 2wsaA1 LYS 391 HG2 0.01 -0.04 0.02 -0.04 1.46 1.40 2wsaA1 LYS 391 HG3 0.02 0.08 -0.18 -0.04 1.46 1.34 2wsaA1 LYS 391 HD2 -0.06 0.12 -0.00 -0.04 1.69 1.71 2wsaA1 LYS 391 HD3 -0.21 -0.09 -0.00 -0.04 1.68 1.34 2wsaA1 LYS 391 HE2 -0.06 -0.11 0.03 -0.04 2.99 2.81 2wsaA1 LYS 391 HE3 -0.04 0.00 0.04 -0.04 2.99 2.95 2wsaA1 PHE 392 H 0.47 0.31 -0.09 -0.55 8.34 8.47 2wsaA1 PHE 392 HA 0.15 0.20 0.69 -0.75 4.62 4.91 2wsaA1 PHE 392 HB2 0.08 -0.07 -0.01 -0.04 3.15 3.11 2wsaA1 PHE 392 HB3 0.25 -0.10 -0.19 -0.04 3.06 2.97 2wsaA1 PHE 392 HD2 0.14 -0.02 -0.38 -0.04 7.28 6.98 2wsaA1 PHE 392 HE2 0.06 -0.00 -0.27 -0.04 7.38 7.12 2wsaA1 PHE 392 HZ -0.00 -0.04 -0.18 -0.04 7.32 7.05 2wsaA1 GLY 393 H 0.31 0.56 0.35 -0.55 8.43 9.11 2wsaA1 GLY 393 HA2 0.24 0.11 0.81 -0.51 4.01 4.66 2wsaA1 GLY 393 HA3 0.17 0.05 0.31 -0.51 4.01 4.04 2wsaA1 ALA 394 H 0.00 0.11 0.14 -0.55 8.40 8.10 2wsaA1 ALA 394 HA -1.11 0.14 0.80 -0.75 4.34 3.42 2wsaA1 ALA 394 HB3 -0.42 0.01 0.13 -0.04 1.41 1.09 2wsaA1 GLY 395 H -0.29 0.67 0.29 -0.55 8.43 8.56 2wsaA1 GLY 395 HA2 0.01 0.20 0.76 -0.51 4.01 4.46 2wsaA1 GLY 395 HA3 0.26 -0.07 0.33 -0.51 4.01 4.02 2wsaA1 ASP 396 H -0.04 0.11 0.17 -0.55 8.40 8.09 2wsaA1 ASP 396 HA -0.03 0.00 0.69 -0.75 4.63 4.54 2wsaA1 ASP 396 HB2 -0.03 0.00 0.12 -0.04 2.71 2.75 2wsaA1 ASP 396 HB3 0.01 0.00 0.13 -0.04 2.70 2.80 2wsaA1 GLY 397 H 0.05 -0.02 -0.10 -0.55 8.43 7.81 2wsaA1 GLY 397 HA2 0.13 0.16 0.53 -0.51 4.01 4.32 2wsaA1 GLY 397 HA3 0.14 0.01 0.29 -0.51 4.01 3.94 2wsaA1 HIS 398 H 0.28 0.33 0.28 -0.55 8.41 8.75 2wsaA1 HIS 398 HA 0.08 0.15 0.89 -0.75 4.63 5.00 2wsaA1 HIS 398 HB2 0.05 0.05 0.05 -0.04 3.26 3.38 2wsaA1 HIS 398 HB3 0.02 0.00 -0.11 -0.04 3.20 3.07 2wsaA1 HIS 398 HD2 0.04 0.07 -0.11 -0.04 6.97 6.93 2wsaA1 HIS 398 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.62 2wsaA1 LEU 399 H -0.01 0.62 0.27 -0.55 8.37 8.70 2wsaA1 LEU 399 HA 0.11 0.22 0.95 -0.75 4.35 4.87 2wsaA1 LEU 399 HB2 -0.20 -0.06 -0.02 -0.04 1.64 1.32 2wsaA1 LEU 399 HB3 -0.07 -0.06 0.08 -0.04 1.64 1.56 2wsaA1 LEU 399 HG -0.23 0.11 -0.22 -0.04 1.64 1.26 2wsaA1 LEU 399 HD13 0.13 0.02 -0.19 -0.04 0.93 0.85 2wsaA1 LEU 399 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 2wsaA1 ARG 400 H -0.00 0.75 0.31 -0.55 8.46 8.97 2wsaA1 ARG 400 HA -0.17 0.10 0.89 -0.75 4.34 4.42 2wsaA1 ARG 400 HB2 0.01 0.16 0.13 -0.04 1.90 2.16 2wsaA1 ARG 400 HB3 -0.67 0.01 -0.03 -0.04 1.80 1.07 2wsaA1 ARG 400 HG2 -0.08 -0.03 -0.04 -0.04 1.67 1.47 2wsaA1 ARG 400 HG3 -0.12 -0.04 -0.04 -0.04 1.67 1.43 2wsaA1 ARG 400 HD2 0.05 -0.11 -0.33 -0.04 3.22 2.80 2wsaA1 ARG 400 HD3 0.07 0.14 -0.42 -0.04 3.22 2.97 2wsaA1 TYR 401 H -0.40 0.73 0.42 -0.55 8.29 8.49 2wsaA1 TYR 401 HA -0.45 0.17 0.84 -0.75 4.56 4.37 2wsaA1 TYR 401 HB2 -0.88 -0.02 0.13 -0.04 3.06 2.24 2wsaA1 TYR 401 HB3 -1.27 0.04 -0.04 -0.04 2.98 1.68 2wsaA1 TYR 401 HD2 -0.24 0.03 -0.14 -0.04 7.15 6.76 2wsaA1 TYR 401 HE2 -0.10 0.01 -0.11 -0.04 6.85 6.61 2wsaA1 TYR 402 H -0.41 0.70 0.43 -0.55 8.29 8.45 2wsaA1 TYR 402 HA -0.27 0.08 0.99 -0.75 4.56 4.60 2wsaA1 TYR 402 HB2 -2.01 -0.04 -0.06 -0.04 3.06 0.91 2wsaA1 TYR 402 HB3 -0.78 0.14 -0.09 -0.04 2.98 2.20 2wsaA1 TYR 402 HD2 -0.33 0.11 -0.36 -0.04 7.15 6.53 2wsaA1 TYR 402 HE2 -0.15 0.07 -0.21 -0.04 6.85 6.51 2wsaA1 PHE 403 H 0.25 0.23 0.24 -0.55 8.34 8.50 2wsaA1 PHE 403 HA 0.16 0.28 1.03 -0.75 4.62 5.34 2wsaA1 PHE 403 HB2 0.23 0.09 0.10 -0.04 3.15 3.53 2wsaA1 PHE 403 HB3 0.23 0.06 -0.01 -0.04 3.06 3.29 2wsaA1 PHE 403 HD2 -0.04 0.11 -0.00 -0.04 7.28 7.31 2wsaA1 PHE 403 HE2 -0.91 -0.01 -0.11 -0.04 7.38 6.31 2wsaA1 PHE 403 HZ -0.66 0.01 -0.08 -0.04 7.32 6.55 2wsaA1 TYR 404 H 0.58 0.61 0.25 -0.55 8.29 9.18 2wsaA1 TYR 404 HA 0.39 0.15 0.84 -0.75 4.56 5.19 2wsaA1 TYR 404 HB2 0.42 -0.02 -0.06 -0.04 3.06 3.35 2wsaA1 TYR 404 HB3 0.24 -0.14 0.11 -0.04 2.98 3.15 2wsaA1 TYR 404 HD2 0.30 0.02 -0.19 -0.04 7.15 7.24 2wsaA1 TYR 404 HE2 0.09 0.00 -0.08 -0.04 6.85 6.82 2wsaA1 ASN 405 H -0.17 0.50 0.26 -0.55 8.53 8.57 2wsaA1 ASN 405 HA -0.01 0.09 0.50 -0.75 4.76 4.59 2wsaA1 ASN 405 HB2 -0.04 -0.05 0.08 -0.04 2.88 2.83 2wsaA1 ASN 405 HB3 0.28 0.36 0.31 -0.04 2.79 3.69 2wsaA1 ASN 405 HD21 0.17 -0.05 0.05 -0.04 7.03 7.15 2wsaA1 ASN 405 HD22 0.35 0.45 0.19 -0.04 7.74 8.68 2wsaA1 TRP 406 H 0.27 0.21 -0.23 -0.55 7.97 7.67 2wsaA1 TRP 406 HA -0.09 0.16 0.55 -0.75 4.62 4.50 2wsaA1 TRP 406 HB2 -0.19 0.05 -0.27 -0.04 3.23 2.78 2wsaA1 TRP 406 HB3 -0.23 -0.09 -0.07 -0.04 3.23 2.80 2wsaA1 TRP 406 HD1 -0.81 -0.08 -0.18 -0.04 7.22 6.10 2wsaA1 TRP 406 HE1 -0.12 0.56 0.10 -0.04 10.20 10.71 2wsaA1 TRP 406 HE3 -0.18 0.21 0.02 -0.04 7.59 7.61 2wsaA1 TRP 406 HZ2 -0.08 0.07 -0.13 -0.04 7.44 7.26 2wsaA1 TRP 406 HZ3 -0.39 -0.02 -0.04 -0.04 7.13 6.64 2wsaA1 TRP 406 HH2 -0.80 -0.02 -0.06 -0.04 7.19 6.27 2wsaA1 ALA 407 H -0.38 0.80 0.17 -0.55 8.40 8.44 2wsaA1 ALA 407 HA 0.01 -0.01 0.57 -0.75 4.34 4.15 2wsaA1 ALA 407 HB3 -0.18 -0.00 0.02 -0.04 1.41 1.21 2wsaA1 TYR 408 H 0.14 0.18 0.13 -0.55 8.29 8.19 2wsaA1 TYR 408 HA -0.06 0.17 0.59 -0.75 4.56 4.50 2wsaA1 TYR 408 HB2 0.28 0.01 -0.38 -0.04 3.06 2.93 2wsaA1 TYR 408 HB3 0.20 -0.07 -0.04 -0.04 2.98 3.03 2wsaA1 TYR 408 HD2 0.15 0.06 -0.09 -0.04 7.15 7.23 2wsaA1 TYR 408 HE2 0.16 0.05 -0.30 -0.04 6.85 6.72 2wsaA1 PRO 409 HA -0.03 0.15 0.46 -0.51 4.44 4.51 2wsaA1 PRO 409 HB2 -0.23 -0.06 -0.05 -0.04 2.28 1.90 2wsaA1 PRO 409 HB3 -0.16 0.12 0.08 -0.04 2.02 2.01 2wsaA1 PRO 409 HG2 -0.40 -0.01 -0.13 -0.04 2.03 1.44 2wsaA1 PRO 409 HG3 -0.28 0.01 -0.48 -0.04 2.03 1.23 2wsaA1 PRO 409 HD2 -1.20 0.09 0.02 -0.04 3.68 2.55 2wsaA1 PRO 409 HD3 -0.46 0.12 -0.28 -0.04 3.65 2.99 2wsaA1 LYS 410 H 0.10 0.13 0.20 -0.55 8.42 8.29 2wsaA1 LYS 410 HA 0.20 0.23 0.57 -0.75 4.32 4.57 2wsaA1 LYS 410 HB2 0.08 0.01 0.12 -0.04 1.87 2.04 2wsaA1 LYS 410 HB3 0.08 -0.08 0.12 -0.04 1.79 1.87 2wsaA1 LYS 410 HG2 0.02 -0.12 -0.08 -0.04 1.46 1.24 2wsaA1 LYS 410 HG3 0.04 0.04 -0.22 -0.04 1.46 1.29 2wsaA1 LYS 410 HD2 -0.01 -0.13 -0.17 -0.04 1.69 1.34 2wsaA1 LYS 410 HD3 0.05 0.23 -0.22 -0.04 1.68 1.71 2wsaA1 LYS 410 HE2 0.04 0.07 0.02 -0.04 2.99 3.07 2wsaA1 LYS 410 HE3 0.01 -0.12 -0.04 -0.04 2.99 2.80 2wsaA1 ILE 411 H 0.23 0.67 0.41 -0.55 8.25 9.01 2wsaA1 ILE 411 HA 0.13 0.13 0.94 -0.75 4.18 4.63 2wsaA1 ILE 411 HB 0.18 -0.08 0.11 -0.04 1.89 2.06 2wsaA1 ILE 411 HG12 0.51 0.18 0.02 -0.04 1.49 2.15 2wsaA1 ILE 411 HG13 0.19 -0.08 -0.08 -0.04 1.21 1.20 2wsaA1 ILE 411 HG23 0.37 0.03 -0.09 -0.04 0.93 1.20 2wsaA1 ILE 411 HD13 0.28 -0.02 -0.14 -0.04 0.88 0.95 2wsaA1 LYS 412 H 0.00 0.09 0.14 -0.55 8.42 8.10 2wsaA1 LYS 412 HA -0.02 0.16 0.64 -0.75 4.32 4.34 2wsaA1 LYS 412 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.87 2wsaA1 LYS 412 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 2wsaA1 LYS 412 HG2 -0.05 0.04 0.08 -0.04 1.46 1.49 2wsaA1 LYS 412 HG3 -0.08 0.02 0.07 -0.04 1.46 1.43 2wsaA1 PRO 413 HA -0.13 0.11 0.42 -0.51 4.44 4.33 2wsaA1 PRO 413 HB2 -0.07 0.09 -0.18 -0.04 2.28 2.08 2wsaA1 PRO 413 HB3 -0.09 0.01 -0.16 -0.04 2.02 1.74 2wsaA1 PRO 413 HG2 -0.02 0.03 0.18 -0.04 2.03 2.17 2wsaA1 PRO 413 HG3 -0.01 0.07 0.28 -0.04 2.03 2.33 2wsaA1 PRO 413 HD2 -0.02 0.03 0.31 -0.04 3.68 3.96 2wsaA1 PRO 413 HD3 -0.03 0.25 0.33 -0.04 3.65 4.15 2wsaA1 SER 414 H -0.01 0.07 -0.15 -0.55 8.46 7.82 2wsaA1 SER 414 HA 0.05 0.26 0.58 -0.75 4.49 4.63 2wsaA1 SER 414 HB2 0.07 0.03 0.16 -0.04 3.95 4.17 2wsaA1 SER 414 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2wsaA1 GLN 415 H 0.05 0.43 -0.60 -0.55 8.47 7.81 2wsaA1 GLN 415 HA 0.27 0.22 0.90 -0.75 4.36 5.00 2wsaA1 GLN 415 HB2 0.11 0.15 0.12 -0.04 2.15 2.49 2wsaA1 GLN 415 HB3 0.15 -0.12 0.28 -0.04 2.02 2.28 2wsaA1 GLN 415 HG2 0.05 -0.06 -0.14 -0.04 2.40 2.20 2wsaA1 GLN 415 HG3 0.08 -0.06 0.09 -0.04 2.39 2.45 2wsaA1 GLN 415 HE21 -0.07 0.10 0.07 -0.04 6.97 7.03 2wsaA1 GLN 415 HE22 -0.01 -0.08 0.01 -0.04 7.69 7.57 2wsaA1 VAL 416 H -0.02 0.46 -0.07 -0.55 8.24 8.07 2wsaA1 VAL 416 HA -0.07 0.17 0.88 -0.75 4.13 4.36 2wsaA1 VAL 416 HB -0.33 0.13 0.24 -0.04 2.12 2.12 2wsaA1 VAL 416 HG13 -0.69 -0.02 -0.09 -0.04 0.97 0.13 2wsaA1 VAL 416 HG23 -0.29 0.01 -0.09 -0.04 0.95 0.54 2wsaA1 ALA 417 H -0.13 0.74 0.32 -0.55 8.40 8.78 2wsaA1 ALA 417 HA -0.51 0.07 0.93 -0.75 4.34 4.08 2wsaA1 ALA 417 HB3 -0.49 0.02 0.12 -0.04 1.41 1.01 2wsaA1 LEU 418 H -0.09 0.09 -0.05 -0.55 8.37 7.76 2wsaA1 LEU 418 HA 0.15 0.15 0.83 -0.75 4.35 4.73 2wsaA1 LEU 418 HB2 0.05 -0.01 -0.10 -0.04 1.64 1.54 2wsaA1 LEU 418 HB3 0.13 -0.03 0.02 -0.04 1.64 1.71 2wsaA1 LEU 418 HG 0.15 0.06 -0.43 -0.04 1.64 1.38 2wsaA1 LEU 418 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.90 2wsaA1 LEU 418 HD23 0.14 -0.00 -0.16 -0.04 0.89 0.82 2wsaA1 VAL 419 H 0.10 0.18 0.03 -0.55 8.24 8.01 2wsaA1 VAL 419 HA 0.07 0.05 0.54 -0.75 4.13 4.03 2wsaA1 VAL 419 HB -0.20 -0.02 -0.00 -0.04 2.12 1.85 2wsaA1 VAL 419 HG13 0.31 -0.01 -0.15 -0.04 0.97 1.08 2wsaA1 VAL 419 HG23 -0.55 0.01 -0.20 -0.04 0.95 0.16 2wsaA1 MET 420 H 0.13 0.16 0.07 -0.55 8.47 8.28 2wsaA1 MET 420 HA 0.03 0.17 0.78 -0.75 4.52 4.74 2wsaA1 MET 420 HB2 -0.07 -0.05 0.03 -0.04 2.15 2.01 2wsaA1 MET 420 HB3 -0.07 0.03 -0.07 -0.04 2.03 1.88 2wsaA1 MET 420 HG2 0.12 0.04 -0.70 -0.04 2.63 2.05 2wsaA1 MET 420 HG3 -0.20 -0.02 -0.21 -0.04 2.56 2.10 2wsaA1 MET 420 HE3 -0.04 0.01 -0.18 -0.04 2.10 1.84 2wsaA1 LEU 421 H -0.02 0.19 -0.05 -0.55 8.37 7.93 2wsaA1 LEU 421 HA -0.06 0.13 -0.05 -0.75 4.35 3.62 2wsaA1 LEU 421 HB2 0.07 0.03 0.00 -0.04 1.64 1.70 2wsaA1 LEU 421 HB3 0.33 0.01 -0.04 -0.04 1.64 1.91 2wsaA1 LEU 421 HG -0.10 0.02 -0.09 -0.04 1.64 1.43 2wsaA1 LEU 421 HD13 -0.30 0.03 -0.06 -0.04 0.93 0.55 2wsaA1 LEU 421 HD23 -0.48 0.00 -0.20 -0.04 0.89 0.17