============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 11 0.900 3.205 51.922 19.197 -99.200 -91.000 TRP 12 1.040 7.052 51.644 28.439 -99.200 -91.000 TRP6 12 1.020 8.150 53.397 29.590 -99.200 -91.000 PHE 54 1.000 30.710 49.159 39.429 -99.200 -91.000 HIS 60 0.900 19.329 42.122 38.756 -99.200 -91.000 PHE 61 1.000 25.714 43.220 32.264 -99.200 -91.000 HIS 72 0.900 10.982 21.798 21.832 -99.200 -91.000 PHE 79 1.000 1.504 35.242 28.587 -99.200 -91.000 TYR 81 0.840 -10.664 34.112 23.884 -99.200 -91.000 PHE 82 1.000 -10.234 25.336 25.419 -99.200 -91.000 HIS 86 0.900 -18.211 21.980 18.901 -99.200 -91.000 TYR 91 0.840 -16.178 11.103 23.966 -99.200 -91.000 PHE 97 1.000 -11.936 19.516 27.837 -99.200 -91.000 HIS 99 0.900 -19.849 27.136 31.614 -99.200 -91.000 PHE 110 1.000 2.987 29.345 18.619 -99.200 -91.000 PHE 129 1.000 0.310 25.685 18.825 -99.200 -91.000 PHE 133 1.000 -5.673 24.317 27.597 -99.200 -91.000 TYR 134 0.840 -2.154 30.571 33.383 -99.200 -91.000 TRP 140 1.040 -4.447 19.887 30.152 -99.200 -91.000 TRP6 140 1.020 -6.087 20.040 28.450 -99.200 -91.000 PHE 150 1.000 10.356 13.419 19.464 -99.200 -91.000 PHE 151 1.000 12.908 13.444 14.816 -99.200 -91.000 PHE 158 1.000 14.220 14.309 24.058 -99.200 -91.000 PHE 161 1.000 16.111 13.155 18.054 -99.200 -91.000 HIS 163 0.900 23.563 14.245 24.733 -99.200 -91.000 HIS 172 0.900 29.947 24.710 21.006 -99.200 -91.000 TRP 180 1.040 21.620 12.256 8.091 -99.200 -91.000 TRP6 180 1.020 19.436 11.504 7.615 -99.200 -91.000 PHE 182 1.000 19.450 8.408 17.964 -99.200 -91.000 TRP 183 1.040 17.105 10.900 12.932 -99.200 -91.000 TRP6 183 1.020 17.220 12.882 11.651 -99.200 -91.000 HIS 191 0.900 4.775 8.095 10.477 -99.200 -91.000 PHE 195 1.000 4.826 16.463 9.992 -99.200 -91.000 PHE 197 1.000 15.696 15.748 6.599 -99.200 -91.000 HIS 206 0.900 6.519 30.502 16.127 -99.200 -91.000 HIS 208 0.900 -0.048 31.731 8.284 -99.200 -91.000 TYR 212 0.840 -0.857 17.570 14.357 -99.200 -91.000 HIS 215 0.900 3.827 11.884 24.384 -99.200 -91.000 PHE 217 1.000 -1.833 13.517 26.435 -99.200 -91.000 TYR 228 0.840 -6.107 4.139 26.526 -99.200 -91.000 PHE 231 1.000 -6.099 16.619 24.638 -99.200 -91.000 HIS 232 0.900 -5.273 15.335 15.883 -99.200 -91.000 TYR 233 0.840 -2.673 21.974 19.992 -99.200 -91.000 HIS 252 0.900 20.761 36.243 4.839 -99.200 -91.000 TYR 257 0.840 9.227 35.213 8.763 -99.200 -91.000 PHE 263 1.000 5.138 42.744 20.155 -99.200 -91.000 TYR 271 0.840 -6.559 39.907 18.723 -99.200 -91.000 TRP 274 1.040 -3.307 27.019 15.904 -99.200 -91.000 TRP6 274 1.020 -2.470 29.037 16.811 -99.200 -91.000 TYR 277 0.840 -11.101 19.962 14.860 -99.200 -91.000 PHE 283 1.000 -9.378 2.418 28.966 -99.200 -91.000 PHE 289 1.000 -4.090 1.825 16.409 -99.200 -91.000 PHE 291 1.000 0.681 -0.180 12.743 -99.200 -91.000 PHE 294 1.000 -1.619 2.741 25.156 -99.200 -91.000 TRP 300 1.040 -4.629 6.672 18.033 -99.200 -91.000 TRP6 300 1.020 -5.866 7.489 19.879 -99.200 -91.000 HIS 302 0.900 -7.341 13.029 10.510 -99.200 -91.000 TYR 305 0.840 -9.608 4.754 16.082 -99.200 -91.000 TYR 322 0.840 11.071 36.380 25.000 -99.200 -91.000 PHE 323 1.000 14.649 36.270 32.589 -99.200 -91.000 PHE 331 1.000 4.382 26.285 28.187 -99.200 -91.000 PHE 353 1.000 13.008 12.669 36.438 -99.200 -91.000 TYR 355 0.840 8.385 18.368 29.401 -99.200 -91.000 HIS 359 0.900 9.575 23.307 33.599 -99.200 -91.000 HIS 361 0.900 19.949 23.115 35.874 -99.200 -91.000 TYR 367 0.840 8.786 24.577 38.236 -99.200 -91.000 TYR 376 0.840 -4.105 33.474 36.306 -99.200 -91.000 TYR 383 0.840 -0.974 19.272 54.850 -99.200 -91.000 TYR 401 0.840 0.667 17.850 62.123 -99.200 -91.000 TYR 402 0.840 -3.445 14.946 54.671 -99.200 -91.000 PHE 406 1.000 -3.915 21.152 66.082 -99.200 -91.000 HIS 411 0.900 -9.035 11.993 51.219 -99.200 -91.000 HIS 418 0.900 -10.124 4.631 34.609 -99.200 -91.000 HIS 421 0.900 -5.497 -6.083 36.216 -99.200 -91.000 PHE 422 1.000 -1.655 -0.712 32.504 -99.200 -91.000 PHE 429 1.000 7.742 -6.209 28.783 -99.200 -91.000 PHE 443 1.000 4.780 11.925 5.374 -99.200 -91.000 TYR 444 0.840 8.312 7.788 -0.981 -99.200 -91.000 HIS 463 0.900 21.649 17.008 7.713 -99.200 -91.000 PHE 470 1.000 29.923 4.232 9.067 -99.200 -91.000 PHE 479 1.000 15.483 7.660 4.260 -99.200 -91.000 HIS 483 0.900 8.081 2.323 -2.925 -99.200 -91.000 TYR 486 0.840 11.594 7.923 1.853 -99.200 -91.000 TYR 497 0.840 23.172 16.876 -2.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1th3D1 ASN 3 HA 0.03 -0.06 0.12 -0.75 4.76 4.09 1th3D1 ASN 3 HB2 0.06 0.11 0.08 -0.04 2.88 3.09 1th3D1 ASN 3 HB3 0.04 -0.13 0.13 -0.04 2.79 2.79 1th3D1 ASN 3 HD21 0.06 -0.01 0.01 -0.04 7.03 7.04 1th3D1 ASN 3 HD22 0.08 0.04 0.01 -0.04 7.74 7.83 1th3D1 ARG 4 H 0.03 0.08 0.06 -0.55 8.46 8.08 1th3D1 ARG 4 HA 0.02 0.20 0.85 -0.75 4.34 4.66 1th3D1 ARG 4 HB2 0.01 0.04 -0.04 -0.04 1.90 1.87 1th3D1 ARG 4 HB3 0.01 -0.12 0.14 -0.04 1.80 1.80 1th3D1 ARG 4 HG2 0.01 0.05 -0.11 -0.04 1.67 1.58 1th3D1 ARG 4 HG3 0.01 -0.07 -0.18 -0.04 1.67 1.39 1th3D1 ARG 4 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1th3D1 ARG 4 HD3 0.01 0.00 -0.04 -0.04 3.22 3.14 1th3D1 ASP 5 H 0.02 0.05 0.11 -0.55 8.40 8.04 1th3D1 ASP 5 HA 0.05 0.22 0.38 -0.75 4.63 4.52 1th3D1 ASP 5 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 1th3D1 ASP 5 HB3 0.03 0.09 0.11 -0.04 2.70 2.90 1th3D1 PRO 6 HA 0.10 0.13 0.41 -0.51 4.44 4.57 1th3D1 PRO 6 HB2 0.17 0.03 -0.03 -0.04 2.28 2.40 1th3D1 PRO 6 HB3 0.18 0.12 0.05 -0.04 2.02 2.34 1th3D1 PRO 6 HG2 0.06 0.16 0.03 -0.04 2.03 2.24 1th3D1 PRO 6 HG3 0.09 0.11 0.04 -0.04 2.03 2.23 1th3D1 PRO 6 HD2 0.09 0.00 0.19 -0.04 3.68 3.92 1th3D1 PRO 6 HD3 0.06 0.17 0.20 -0.04 3.65 4.04 1th3D1 ALA 7 H 0.20 0.12 -0.12 -0.55 8.40 8.05 1th3D1 ALA 7 HA 0.17 0.14 0.32 -0.75 4.34 4.21 1th3D1 ALA 7 HB3 0.10 -0.00 0.05 -0.04 1.41 1.52 1th3D1 SER 8 H 0.02 0.03 -0.35 -0.55 8.46 7.62 1th3D1 SER 8 HA -0.04 0.08 0.43 -0.75 4.49 4.21 1th3D1 SER 8 HB2 -0.01 0.01 0.07 -0.04 3.95 3.97 1th3D1 SER 8 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 1th3D1 ASP 9 H -0.06 0.36 -0.55 -0.55 8.40 7.60 1th3D1 ASP 9 HA -0.11 0.03 0.63 -0.75 4.63 4.43 1th3D1 ASP 9 HB2 -0.32 0.15 0.10 -0.04 2.71 2.60 1th3D1 ASP 9 HB3 -0.82 -0.13 0.18 -0.04 2.70 1.89 1th3D1 GLN 10 H -0.06 0.29 -0.66 -0.55 8.47 7.50 1th3D1 GLN 10 HA 0.07 0.10 0.31 -0.75 4.36 4.09 1th3D1 GLN 10 HB2 -0.07 0.28 0.17 -0.04 2.15 2.49 1th3D1 GLN 10 HB3 -0.04 -0.15 0.12 -0.04 2.02 1.91 1th3D1 GLN 10 HG2 0.07 0.03 0.04 -0.04 2.40 2.50 1th3D1 GLN 10 HG3 -0.07 -0.00 0.03 -0.04 2.39 2.31 1th3D1 GLN 10 HE21 -0.03 -0.04 -0.06 -0.04 6.97 6.80 1th3D1 GLN 10 HE22 0.14 0.06 -0.01 -0.04 7.69 7.84 1th3D1 MET 11 H -0.00 0.14 -0.04 -0.55 8.47 8.02 1th3D1 MET 11 HA 0.12 0.11 0.54 -0.75 4.52 4.54 1th3D1 MET 11 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 1th3D1 MET 11 HB3 0.04 0.03 0.02 -0.04 2.03 2.07 1th3D1 MET 11 HG2 -0.11 0.03 0.02 -0.04 2.63 2.54 1th3D1 MET 11 HG3 -0.05 -0.00 0.07 -0.04 2.56 2.54 1th3D1 MET 11 HE3 -0.03 0.00 0.03 -0.04 2.10 2.06 1th3D1 LYS 12 H 0.03 0.10 -0.13 -0.55 8.42 7.87 1th3D1 LYS 12 HA 0.11 0.02 0.34 -0.75 4.32 4.04 1th3D1 LYS 12 HB2 0.03 -0.02 0.11 -0.04 1.87 1.95 1th3D1 LYS 12 HB3 -0.03 0.11 0.13 -0.04 1.79 1.95 1th3D1 LYS 12 HG2 0.22 0.04 -0.17 -0.04 1.46 1.52 1th3D1 LYS 12 HG3 0.10 -0.03 0.00 -0.04 1.46 1.50 1th3D1 LYS 12 HD2 0.05 -0.03 0.01 -0.04 1.69 1.69 1th3D1 LYS 12 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 1th3D1 LYS 12 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 1th3D1 LYS 12 HE3 0.07 -0.00 -0.00 -0.04 2.99 3.02 1th3D1 HIS 13 H 0.07 0.60 -0.16 -0.55 8.41 8.37 1th3D1 HIS 13 HA 0.07 -0.03 0.41 -0.75 4.63 4.33 1th3D1 HIS 13 HB2 0.15 0.18 0.09 -0.04 3.26 3.64 1th3D1 HIS 13 HB3 0.10 -0.05 0.05 -0.04 3.20 3.25 1th3D1 HIS 13 HD2 0.06 -0.11 -0.05 -0.04 6.97 6.83 1th3D1 HIS 13 HE1 0.07 -0.03 0.01 -0.04 7.75 7.75 1th3D1 TRP 14 H 0.38 0.39 -0.24 -0.55 7.97 7.95 1th3D1 TRP 14 HA 0.08 0.01 0.50 -0.75 4.62 4.46 1th3D1 TRP 14 HB2 0.07 0.12 0.21 -0.04 3.23 3.58 1th3D1 TRP 14 HB3 0.05 0.03 0.24 -0.04 3.23 3.51 1th3D1 TRP 14 HD1 0.06 0.02 0.03 -0.04 7.22 7.30 1th3D1 TRP 14 HE1 0.04 -0.02 -0.01 -0.04 10.20 10.18 1th3D1 TRP 14 HE3 0.03 0.04 -0.27 -0.04 7.59 7.35 1th3D1 TRP 14 HZ2 0.02 -0.01 -0.02 -0.04 7.44 7.39 1th3D1 TRP 14 HZ3 0.02 0.00 -0.06 -0.04 7.13 7.04 1th3D1 TRP 14 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.11 1th3D1 LYS 15 H 0.36 0.59 -0.00 -0.55 8.42 8.82 1th3D1 LYS 15 HA 0.10 0.03 0.43 -0.75 4.32 4.12 1th3D1 LYS 15 HB2 0.32 -0.07 0.06 -0.04 1.87 2.14 1th3D1 LYS 15 HB3 0.18 0.13 0.11 -0.04 1.79 2.17 1th3D1 LYS 15 HG2 0.07 0.06 -0.21 -0.04 1.46 1.33 1th3D1 LYS 15 HG3 0.14 -0.02 0.02 -0.04 1.46 1.56 1th3D1 LYS 15 HD2 0.11 -0.06 -0.03 -0.04 1.69 1.68 1th3D1 LYS 15 HD3 0.09 0.01 -0.05 -0.04 1.68 1.69 1th3D1 LYS 15 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 1th3D1 LYS 15 HE3 0.05 0.04 -0.05 -0.04 2.99 2.99 1th3D1 GLU 16 H 0.08 0.37 -0.21 -0.55 8.60 8.29 1th3D1 GLU 16 HA -0.00 0.07 0.51 -0.75 4.29 4.11 1th3D1 GLU 16 HB2 0.02 0.07 0.15 -0.04 2.09 2.30 1th3D1 GLU 16 HB3 0.01 -0.05 0.05 -0.04 1.99 1.95 1th3D1 GLU 16 HG2 0.06 -0.07 -0.00 -0.04 2.34 2.29 1th3D1 GLU 16 HG3 0.11 0.56 0.14 -0.04 2.34 3.11 1th3D1 GLN 17 H -0.06 0.54 0.02 -0.55 8.47 8.42 1th3D1 GLN 17 HA -0.09 -0.01 0.40 -0.75 4.36 3.91 1th3D1 GLN 17 HB2 -0.19 0.13 0.21 -0.04 2.15 2.25 1th3D1 GLN 17 HB3 -0.16 -0.04 -0.01 -0.04 2.02 1.76 1th3D1 GLN 17 HG2 -0.06 -0.06 0.07 -0.04 2.40 2.31 1th3D1 GLN 17 HG3 -0.03 0.10 0.13 -0.04 2.39 2.54 1th3D1 GLN 17 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 1th3D1 GLN 17 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 1th3D1 ARG 18 H -0.38 0.45 -0.31 -0.55 8.46 7.67 1th3D1 ARG 18 HA -0.42 -0.08 0.34 -0.75 4.34 3.42 1th3D1 ARG 18 HB2 -1.04 -0.06 0.10 -0.04 1.90 0.86 1th3D1 ARG 18 HB3 -0.33 0.19 0.14 -0.04 1.80 1.77 1th3D1 ARG 18 HG2 -0.09 0.04 -0.11 -0.04 1.67 1.47 1th3D1 ARG 18 HG3 -0.15 -0.07 -0.42 -0.04 1.67 0.98 1th3D1 ARG 18 HD2 -0.36 -0.04 -0.05 -0.04 3.22 2.73 1th3D1 ARG 18 HD3 -0.02 -0.05 -0.18 -0.04 3.22 2.93 1th3D1 ALA 19 H -0.12 0.28 -0.74 -0.55 8.40 7.27 1th3D1 ALA 19 HA -0.05 0.13 0.34 -0.75 4.34 4.00 1th3D1 ALA 19 HB3 -0.06 0.02 0.17 -0.04 1.41 1.50 1th3D1 ALA 20 H -0.04 0.09 0.17 -0.55 8.40 8.08 1th3D1 ALA 20 HA -0.01 0.19 0.78 -0.75 4.34 4.54 1th3D1 ALA 20 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.44 1th3D1 GLN 21 H -0.05 0.21 -0.25 -0.55 8.47 7.85 1th3D1 GLN 21 HA -0.02 -0.03 0.40 -0.75 4.36 3.96 1th3D1 GLN 21 HB2 -0.06 0.09 -0.06 -0.04 2.15 2.08 1th3D1 GLN 21 HB3 -0.03 -0.08 0.13 -0.04 2.02 2.00 1th3D1 GLN 21 HG2 -0.04 -0.11 0.09 -0.04 2.40 2.31 1th3D1 GLN 21 HG3 -0.06 0.19 0.18 -0.04 2.39 2.66 1th3D1 GLN 21 HE21 -0.04 -0.03 0.04 -0.04 6.97 6.90 1th3D1 GLN 21 HE22 -0.03 -0.06 0.05 -0.04 7.69 7.61 1th3D1 LYS 22 H -0.00 0.08 0.13 -0.55 8.42 8.07 1th3D1 LYS 22 HA 0.01 0.26 0.86 -0.75 4.32 4.70 1th3D1 LYS 22 HB2 0.01 -0.08 0.08 -0.04 1.87 1.83 1th3D1 LYS 22 HB3 0.01 0.06 -0.10 -0.04 1.79 1.72 1th3D1 LYS 22 HG2 0.00 0.05 -0.09 -0.04 1.46 1.38 1th3D1 LYS 22 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.35 1th3D1 LYS 22 HD2 0.01 -0.07 0.01 -0.04 1.69 1.59 1th3D1 LYS 22 HD3 0.01 0.04 0.04 -0.04 1.68 1.73 1th3D1 LYS 22 HE2 0.01 -0.06 0.04 -0.04 2.99 2.95 1th3D1 LYS 22 HE3 0.01 0.20 0.08 -0.04 2.99 3.25 1th3D1 PRO 23 HA 0.08 -0.01 0.41 -0.51 4.44 4.40 1th3D1 PRO 23 HB2 0.04 0.02 0.10 -0.04 2.28 2.40 1th3D1 PRO 23 HB3 0.07 0.01 0.07 -0.04 2.02 2.13 1th3D1 PRO 23 HG2 0.04 -0.01 0.08 -0.04 2.03 2.10 1th3D1 PRO 23 HG3 0.06 0.06 0.05 -0.04 2.03 2.17 1th3D1 PRO 23 HD2 0.03 0.05 0.16 -0.04 3.68 3.87 1th3D1 PRO 23 HD3 0.03 0.23 0.21 -0.04 3.65 4.08 1th3D1 ASP 24 H 0.07 0.07 0.19 -0.55 8.40 8.18 1th3D1 ASP 24 HA 0.03 0.01 0.35 -0.75 4.63 4.27 1th3D1 ASP 24 HB2 0.06 -0.04 -0.01 -0.04 2.71 2.68 1th3D1 ASP 24 HB3 0.04 0.05 0.01 -0.04 2.70 2.75 1th3D1 VAL 25 H 0.02 0.07 0.14 -0.55 8.24 7.92 1th3D1 VAL 25 HA 0.02 0.12 0.58 -0.75 4.13 4.09 1th3D1 VAL 25 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 1th3D1 VAL 25 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1th3D1 VAL 25 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 1th3D1 LEU 26 H 0.01 0.15 0.17 -0.55 8.37 8.15 1th3D1 LEU 26 HA 0.01 0.06 0.45 -0.75 4.35 4.12 1th3D1 LEU 26 HB2 0.01 0.05 0.16 -0.04 1.64 1.81 1th3D1 LEU 26 HB3 0.00 -0.11 0.14 -0.04 1.64 1.63 1th3D1 LEU 26 HG -0.00 0.04 0.02 -0.04 1.64 1.65 1th3D1 LEU 26 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.85 1th3D1 LEU 26 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1th3D1 THR 27 H -0.00 0.19 0.20 -0.55 8.28 8.12 1th3D1 THR 27 HA 0.00 0.29 0.92 -0.75 4.39 4.84 1th3D1 THR 27 HB 0.00 -0.25 -0.26 -0.04 4.32 3.77 1th3D1 THR 27 HG23 0.01 0.08 -0.30 -0.04 1.22 0.97 1th3D1 THR 28 H -0.00 0.28 0.20 -0.55 8.28 8.20 1th3D1 THR 28 HA -0.01 0.16 0.51 -0.75 4.39 4.30 1th3D1 THR 28 HB 0.00 -0.02 0.20 -0.04 4.32 4.46 1th3D1 THR 28 HG23 0.01 0.08 0.00 -0.04 1.22 1.27 1th3D1 GLY 29 H -0.01 0.17 0.15 -0.55 8.43 8.19 1th3D1 GLY 29 HA2 -0.03 0.16 0.43 -0.51 4.01 4.07 1th3D1 GLY 29 HA3 -0.01 0.08 0.33 -0.51 4.01 3.91 1th3D1 GLY 30 H 0.00 -0.06 -0.27 -0.55 8.43 7.55 1th3D1 GLY 30 HA2 0.01 0.18 0.43 -0.51 4.01 4.12 1th3D1 GLY 30 HA3 0.01 -0.03 0.24 -0.51 4.01 3.71 1th3D1 GLY 31 H -0.00 0.38 -0.54 -0.55 8.43 7.73 1th3D1 GLY 31 HA2 0.00 0.08 0.19 -0.51 4.01 3.77 1th3D1 GLY 31 HA3 0.00 0.16 0.54 -0.51 4.01 4.21 1th3D1 ASN 32 H 0.00 -0.12 -0.11 -0.55 8.53 7.76 1th3D1 ASN 32 HA 0.01 0.26 0.75 -0.75 4.76 5.02 1th3D1 ASN 32 HB2 0.01 -0.15 0.04 -0.04 2.88 2.73 1th3D1 ASN 32 HB3 0.01 0.11 0.00 -0.04 2.79 2.87 1th3D1 ASN 32 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 1th3D1 ASN 32 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 1th3D1 PRO 33 HA 0.01 0.23 0.43 -0.51 4.44 4.60 1th3D1 PRO 33 HB2 0.01 -0.01 -0.07 -0.04 2.28 2.16 1th3D1 PRO 33 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 1th3D1 PRO 33 HG2 0.01 0.01 0.06 -0.04 2.03 2.06 1th3D1 PRO 33 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 1th3D1 PRO 33 HD2 0.01 0.04 0.18 -0.04 3.68 3.86 1th3D1 PRO 33 HD3 0.01 0.22 0.27 -0.04 3.65 4.10 1th3D1 VAL 34 H 0.01 0.69 0.33 -0.55 8.24 8.71 1th3D1 VAL 34 HA 0.01 0.06 0.73 -0.75 4.13 4.17 1th3D1 VAL 34 HB 0.01 -0.18 -0.06 -0.04 2.12 1.85 1th3D1 VAL 34 HG13 0.01 0.02 -0.17 -0.04 0.97 0.79 1th3D1 VAL 34 HG23 0.00 0.15 0.01 -0.04 0.95 1.07 1th3D1 GLY 35 H 0.01 0.10 0.12 -0.55 8.43 8.11 1th3D1 GLY 35 HA2 0.01 0.20 0.61 -0.51 4.01 4.31 1th3D1 GLY 35 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 1th3D1 ASP 36 H 0.01 0.01 -0.19 -0.55 8.40 7.68 1th3D1 ASP 36 HA 0.00 0.12 0.41 -0.75 4.63 4.41 1th3D1 ASP 36 HB2 0.00 0.27 0.06 -0.04 2.71 3.00 1th3D1 ASP 36 HB3 0.00 -0.02 -0.00 -0.04 2.70 2.64 1th3D1 LYS 37 H 0.01 0.26 -0.01 -0.55 8.42 8.12 1th3D1 LYS 37 HA 0.02 0.10 0.53 -0.75 4.32 4.21 1th3D1 LYS 37 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 1th3D1 LYS 37 HB3 -0.00 0.07 0.09 -0.04 1.79 1.90 1th3D1 LYS 37 HG2 0.02 0.00 0.06 -0.04 1.46 1.50 1th3D1 LYS 37 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 1th3D1 LYS 37 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 1th3D1 LYS 37 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1th3D1 LYS 37 HE2 -0.03 0.03 0.01 -0.04 2.99 2.97 1th3D1 LYS 37 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1th3D1 LEU 38 H 0.00 0.08 -0.73 -0.55 8.37 7.18 1th3D1 LEU 38 HA -0.00 0.26 0.96 -0.75 4.35 4.82 1th3D1 LEU 38 HB2 -0.00 -0.02 -0.06 -0.04 1.64 1.51 1th3D1 LEU 38 HB3 -0.01 0.02 0.05 -0.04 1.64 1.67 1th3D1 LEU 38 HG -0.00 -0.11 -0.33 -0.04 1.64 1.16 1th3D1 LEU 38 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1th3D1 LEU 38 HD23 -0.01 0.05 -0.02 -0.04 0.89 0.88 1th3D1 ASN 39 H -0.00 0.25 0.05 -0.55 8.53 8.29 1th3D1 ASN 39 HA -0.02 0.16 0.85 -0.75 4.76 4.99 1th3D1 ASN 39 HB2 -0.01 -0.05 0.04 -0.04 2.88 2.82 1th3D1 ASN 39 HB3 -0.02 0.10 -0.02 -0.04 2.79 2.81 1th3D1 ASN 39 HD21 -0.01 0.03 -0.10 -0.04 7.03 6.91 1th3D1 ASN 39 HD22 -0.01 -0.06 -0.12 -0.04 7.74 7.52 1th3D1 SER 40 H -0.05 0.15 0.08 -0.55 8.46 8.10 1th3D1 SER 40 HA -0.04 0.04 0.55 -0.75 4.49 4.29 1th3D1 SER 40 HB2 -0.12 0.06 -0.02 -0.04 3.95 3.83 1th3D1 SER 40 HB3 -0.18 -0.01 0.05 -0.04 3.93 3.75 1th3D1 LEU 41 H -0.04 0.04 0.20 -0.55 8.37 8.02 1th3D1 LEU 41 HA -0.02 0.13 0.58 -0.75 4.35 4.28 1th3D1 LEU 41 HB2 -0.00 -0.00 0.13 -0.04 1.64 1.73 1th3D1 LEU 41 HB3 -0.01 -0.09 0.20 -0.04 1.64 1.70 1th3D1 LEU 41 HG -0.01 0.04 -0.22 -0.04 1.64 1.41 1th3D1 LEU 41 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 1th3D1 LEU 41 HD23 0.00 -0.03 -0.14 -0.04 0.89 0.69 1th3D1 THR 42 H -0.03 0.26 0.24 -0.55 8.28 8.20 1th3D1 THR 42 HA -0.04 0.25 0.86 -0.75 4.39 4.70 1th3D1 THR 42 HB -0.03 0.01 -0.17 -0.04 4.32 4.09 1th3D1 THR 42 HG23 -0.06 -0.03 -0.43 -0.04 1.22 0.66 1th3D1 VAL 43 H -0.02 0.35 -0.00 -0.55 8.24 8.02 1th3D1 VAL 43 HA -0.01 0.09 0.75 -0.75 4.13 4.20 1th3D1 VAL 43 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 1th3D1 VAL 43 HG13 -0.01 0.02 0.14 -0.04 0.97 1.08 1th3D1 VAL 43 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 1th3D1 GLY 44 H -0.01 0.26 -0.04 -0.55 8.43 8.09 1th3D1 GLY 44 HA2 -0.01 0.06 0.33 -0.51 4.01 3.87 1th3D1 GLY 44 HA3 -0.01 0.19 0.78 -0.51 4.01 4.45 1th3D1 PRO 45 HA -0.02 0.14 0.48 -0.51 4.44 4.54 1th3D1 PRO 45 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 1th3D1 PRO 45 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1th3D1 PRO 45 HG2 -0.01 0.06 -0.02 -0.04 2.03 2.02 1th3D1 PRO 45 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1th3D1 PRO 45 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 1th3D1 PRO 45 HD3 -0.01 0.11 0.16 -0.04 3.65 3.87 1th3D1 ARG 46 H -0.02 0.03 -0.61 -0.55 8.46 7.32 1th3D1 ARG 46 HA -0.02 0.19 0.62 -0.75 4.34 4.38 1th3D1 ARG 46 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.83 1th3D1 ARG 46 HB3 -0.01 0.00 0.15 -0.04 1.80 1.90 1th3D1 ARG 46 HG2 -0.01 0.15 -0.07 -0.04 1.67 1.69 1th3D1 ARG 46 HG3 -0.01 -0.12 -0.47 -0.04 1.67 1.03 1th3D1 ARG 46 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.09 1th3D1 ARG 46 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.16 1th3D1 GLY 47 H -0.02 0.28 -0.29 -0.55 8.43 7.85 1th3D1 GLY 47 HA2 -0.02 0.17 0.88 -0.51 4.01 4.53 1th3D1 GLY 47 HA3 -0.02 0.27 0.26 -0.51 4.01 4.01 1th3D1 PRO 48 HA -0.03 0.06 0.39 -0.51 4.44 4.34 1th3D1 PRO 48 HB2 -0.02 -0.00 -0.02 -0.04 2.28 2.20 1th3D1 PRO 48 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1th3D1 PRO 48 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 1th3D1 PRO 48 HG3 -0.01 0.06 0.10 -0.04 2.03 2.13 1th3D1 PRO 48 HD2 -0.02 0.08 0.23 -0.04 3.68 3.93 1th3D1 PRO 48 HD3 -0.02 0.16 0.26 -0.04 3.65 4.02 1th3D1 LEU 49 H -0.05 0.11 0.18 -0.55 8.37 8.07 1th3D1 LEU 49 HA -0.09 0.24 0.71 -0.75 4.35 4.46 1th3D1 LEU 49 HB2 -0.13 0.03 0.10 -0.04 1.64 1.59 1th3D1 LEU 49 HB3 -0.09 -0.03 0.08 -0.04 1.64 1.56 1th3D1 LEU 49 HG -0.15 0.04 -0.07 -0.04 1.64 1.41 1th3D1 LEU 49 HD13 -0.30 0.04 0.05 -0.04 0.93 0.67 1th3D1 LEU 49 HD23 -0.45 -0.01 -0.03 -0.04 0.89 0.36 1th3D1 LEU 50 H -0.05 0.40 0.24 -0.55 8.37 8.42 1th3D1 LEU 50 HA -0.01 0.22 0.94 -0.75 4.35 4.74 1th3D1 LEU 50 HB2 -0.01 -0.04 0.02 -0.04 1.64 1.58 1th3D1 LEU 50 HB3 -0.00 -0.11 0.02 -0.04 1.64 1.50 1th3D1 LEU 50 HG -0.02 0.12 -0.23 -0.04 1.64 1.47 1th3D1 LEU 50 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.76 1th3D1 LEU 50 HD23 -0.01 0.01 -0.26 -0.04 0.89 0.59 1th3D1 VAL 51 H 0.01 0.23 0.17 -0.55 8.24 8.10 1th3D1 VAL 51 HA 0.05 0.10 0.36 -0.75 4.13 3.89 1th3D1 VAL 51 HB 0.02 -0.04 0.11 -0.04 2.12 2.17 1th3D1 VAL 51 HG13 0.03 0.02 -0.12 -0.04 0.97 0.85 1th3D1 VAL 51 HG23 0.02 0.03 0.07 -0.04 0.95 1.03 1th3D1 GLN 52 H 0.02 0.01 -0.37 -0.55 8.47 7.58 1th3D1 GLN 52 HA 0.02 0.09 0.31 -0.75 4.36 4.03 1th3D1 GLN 52 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 1th3D1 GLN 52 HB3 0.01 0.01 -0.10 -0.04 2.02 1.90 1th3D1 GLN 52 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 1th3D1 GLN 52 HG3 0.01 0.02 0.08 -0.04 2.39 2.47 1th3D1 GLN 52 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1th3D1 GLN 52 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1th3D1 ASP 53 H 0.04 0.68 -0.51 -0.55 8.40 8.07 1th3D1 ASP 53 HA 0.04 0.09 0.80 -0.75 4.63 4.81 1th3D1 ASP 53 HB2 0.01 0.05 0.23 -0.04 2.71 2.95 1th3D1 ASP 53 HB3 0.08 0.09 0.31 -0.04 2.70 3.13 1th3D1 VAL 54 H 0.05 0.40 0.16 -0.55 8.24 8.29 1th3D1 VAL 54 HA 0.06 0.13 0.56 -0.75 4.13 4.12 1th3D1 VAL 54 HB 0.02 -0.00 0.11 -0.04 2.12 2.21 1th3D1 VAL 54 HG13 0.03 0.05 -0.03 -0.04 0.97 0.98 1th3D1 VAL 54 HG23 0.03 0.03 -0.01 -0.04 0.95 0.95 1th3D1 VAL 55 H 0.07 0.08 -0.16 -0.55 8.24 7.67 1th3D1 VAL 55 HA 0.03 0.12 0.52 -0.75 4.13 4.05 1th3D1 VAL 55 HB 0.05 -0.05 0.10 -0.04 2.12 2.19 1th3D1 VAL 55 HG13 0.05 0.03 -0.21 -0.04 0.97 0.79 1th3D1 VAL 55 HG23 0.02 0.00 0.00 -0.04 0.95 0.94 1th3D1 PHE 56 H 0.20 0.05 -0.20 -0.55 8.34 7.83 1th3D1 PHE 56 HA -0.01 0.12 0.38 -0.75 4.62 4.36 1th3D1 PHE 56 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.18 1th3D1 PHE 56 HB3 0.00 0.18 0.21 -0.04 3.06 3.41 1th3D1 PHE 56 HD2 -0.01 0.03 -0.00 -0.04 7.28 7.26 1th3D1 PHE 56 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.32 1th3D1 PHE 56 HZ 0.01 0.04 -0.04 -0.04 7.32 7.28 1th3D1 THR 57 H 0.14 0.41 0.02 -0.55 8.28 8.30 1th3D1 THR 57 HA -0.41 0.00 0.34 -0.75 4.39 3.57 1th3D1 THR 57 HB 0.01 0.02 0.06 -0.04 4.32 4.37 1th3D1 THR 57 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 1th3D1 ASP 58 H -0.02 0.44 -0.34 -0.55 8.40 7.94 1th3D1 ASP 58 HA -0.01 0.02 0.36 -0.75 4.63 4.24 1th3D1 ASP 58 HB2 0.00 0.03 0.21 -0.04 2.71 2.91 1th3D1 ASP 58 HB3 -0.01 0.08 0.22 -0.04 2.70 2.95 1th3D1 GLU 59 H -0.07 0.42 -0.34 -0.55 8.60 8.07 1th3D1 GLU 59 HA -0.03 0.03 0.48 -0.75 4.29 4.02 1th3D1 GLU 59 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.10 1th3D1 GLU 59 HB3 -0.08 0.10 0.25 -0.04 1.99 2.22 1th3D1 GLU 59 HG2 -0.09 -0.02 -0.17 -0.04 2.34 2.02 1th3D1 GLU 59 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.20 1th3D1 MET 60 H -0.35 0.94 0.20 -0.55 8.47 8.71 1th3D1 MET 60 HA -0.13 -0.00 0.41 -0.75 4.52 4.04 1th3D1 MET 60 HB2 -1.24 0.03 0.01 -0.04 2.15 0.91 1th3D1 MET 60 HB3 -0.56 -0.06 0.09 -0.04 2.03 1.47 1th3D1 MET 60 HG2 -0.42 -0.04 -0.04 -0.04 2.63 2.09 1th3D1 MET 60 HG3 -0.14 0.02 -0.12 -0.04 2.56 2.27 1th3D1 MET 60 HE3 0.27 0.00 0.03 -0.04 2.10 2.36 1th3D1 ALA 61 H -0.14 0.61 -0.01 -0.55 8.40 8.31 1th3D1 ALA 61 HA -0.04 -0.03 0.31 -0.75 4.34 3.82 1th3D1 ALA 61 HB3 -0.04 0.00 0.05 -0.04 1.41 1.39 1th3D1 HIS 62 H 0.08 0.34 -0.56 -0.55 8.41 7.72 1th3D1 HIS 62 HA -0.03 0.09 0.54 -0.75 4.63 4.48 1th3D1 HIS 62 HB2 -0.02 0.08 0.15 -0.04 3.26 3.43 1th3D1 HIS 62 HB3 -0.00 0.03 0.12 -0.04 3.20 3.31 1th3D1 HIS 62 HD2 -0.02 -0.04 0.01 -0.04 6.97 6.88 1th3D1 HIS 62 HE1 -0.08 0.00 -0.04 -0.04 7.75 7.59 1th3D1 PHE 63 H 0.21 0.48 0.09 -0.55 8.34 8.57 1th3D1 PHE 63 HA 0.01 0.00 0.46 -0.75 4.62 4.34 1th3D1 PHE 63 HB2 -0.02 -0.02 0.15 -0.04 3.15 3.22 1th3D1 PHE 63 HB3 -0.05 0.14 0.25 -0.04 3.06 3.36 1th3D1 PHE 63 HD2 -0.03 0.01 0.00 -0.04 7.28 7.22 1th3D1 PHE 63 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 1th3D1 PHE 63 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1th3D1 ASP 64 H 0.05 0.51 -0.15 -0.55 8.40 8.26 1th3D1 ASP 64 HA -0.25 -0.03 0.32 -0.75 4.63 3.92 1th3D1 ASP 64 HB2 -0.05 0.14 -0.00 -0.04 2.71 2.76 1th3D1 ASP 64 HB3 -0.06 -0.04 0.04 -0.04 2.70 2.60 1th3D1 ARG 65 H -0.16 0.39 -0.77 -0.55 8.46 7.37 1th3D1 ARG 65 HA -0.14 0.17 0.93 -0.75 4.34 4.55 1th3D1 ARG 65 HB2 -0.26 0.08 0.11 -0.04 1.90 1.79 1th3D1 ARG 65 HB3 -0.17 -0.03 0.16 -0.04 1.80 1.73 1th3D1 ARG 65 HG2 -0.09 -0.03 -0.03 -0.04 1.67 1.48 1th3D1 ARG 65 HG3 -0.10 -0.08 -0.27 -0.04 1.67 1.18 1th3D1 ARG 65 HD2 -0.10 0.19 0.01 -0.04 3.22 3.29 1th3D1 ARG 65 HD3 -0.11 -0.04 0.00 -0.04 3.22 3.03 1th3D1 GLU 66 H -0.23 0.49 -0.09 -0.55 8.60 8.22 1th3D1 GLU 66 HA -0.19 0.02 0.40 -0.75 4.29 3.77 1th3D1 GLU 66 HB2 -0.27 0.18 0.24 -0.04 2.09 2.19 1th3D1 GLU 66 HB3 -0.17 -0.09 -0.01 -0.04 1.99 1.68 1th3D1 GLU 66 HG2 -0.05 -0.05 0.05 -0.04 2.34 2.25 1th3D1 GLU 66 HG3 0.04 0.09 0.07 -0.04 2.34 2.50 1th3D1 ARG 67 H -0.15 0.06 -0.17 -0.55 8.46 7.65 1th3D1 ARG 67 HA -0.01 0.07 0.63 -0.75 4.34 4.28 1th3D1 ARG 67 HB2 -0.07 -0.01 0.00 -0.04 1.90 1.79 1th3D1 ARG 67 HB3 -0.02 0.07 -0.04 -0.04 1.80 1.77 1th3D1 ARG 67 HG2 -0.14 -0.07 -0.01 -0.04 1.67 1.42 1th3D1 ARG 67 HG3 -0.09 -0.03 -0.01 -0.04 1.67 1.50 1th3D1 ARG 67 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1th3D1 ARG 67 HD3 -0.00 0.05 -0.03 -0.04 3.22 3.20 1th3D1 ILE 68 H 0.11 0.12 0.20 -0.55 8.25 8.13 1th3D1 ILE 68 HA -0.01 0.18 0.81 -0.75 4.18 4.41 1th3D1 ILE 68 HB 0.00 0.25 0.17 -0.04 1.89 2.26 1th3D1 ILE 68 HG12 0.23 -0.17 0.02 -0.04 1.49 1.53 1th3D1 ILE 68 HG13 0.03 0.14 -0.36 -0.04 1.21 0.98 1th3D1 ILE 68 HG23 0.17 0.00 -0.10 -0.04 0.93 0.96 1th3D1 ILE 68 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.69 1th3D1 PRO 69 HA 0.00 -0.08 0.50 -0.51 4.44 4.36 1th3D1 PRO 69 HB2 -0.04 0.05 0.02 -0.04 2.28 2.26 1th3D1 PRO 69 HB3 0.03 -0.06 0.09 -0.04 2.02 2.04 1th3D1 PRO 69 HG2 -0.31 0.10 0.09 -0.04 2.03 1.87 1th3D1 PRO 69 HG3 -0.05 -0.05 0.08 -0.04 2.03 1.97 1th3D1 PRO 69 HD2 -0.13 0.36 0.30 -0.04 3.68 4.17 1th3D1 PRO 69 HD3 -0.08 0.10 0.24 -0.04 3.65 3.88 1th3D1 GLU 70 H 0.02 -0.02 0.16 -0.55 8.60 8.21 1th3D1 GLU 70 HA 0.02 0.15 0.48 -0.75 4.29 4.19 1th3D1 GLU 70 HB2 0.04 0.00 0.14 -0.04 2.09 2.23 1th3D1 GLU 70 HB3 0.03 -0.06 0.14 -0.04 1.99 2.06 1th3D1 GLU 70 HG2 0.02 -0.04 -0.31 -0.04 2.34 1.97 1th3D1 GLU 70 HG3 0.03 0.26 -0.22 -0.04 2.34 2.36 1th3D1 ARG 71 H 0.03 0.16 0.09 -0.55 8.46 8.19 1th3D1 ARG 71 HA 0.02 0.03 0.37 -0.75 4.34 4.00 1th3D1 ARG 71 HB2 0.07 -0.00 -0.21 -0.04 1.90 1.72 1th3D1 ARG 71 HB3 0.06 0.00 -0.02 -0.04 1.80 1.80 1th3D1 ARG 71 HG2 0.04 -0.00 -0.00 -0.04 1.67 1.66 1th3D1 ARG 71 HG3 0.03 -0.04 0.09 -0.04 1.67 1.70 1th3D1 ARG 71 HD2 0.08 0.15 -0.02 -0.04 3.22 3.38 1th3D1 ARG 71 HD3 0.10 -0.05 -0.06 -0.04 3.22 3.17 1th3D1 VAL 72 H 0.01 0.11 0.12 -0.55 8.24 7.93 1th3D1 VAL 72 HA 0.01 0.06 0.31 -0.75 4.13 3.75 1th3D1 VAL 72 HB 0.01 0.03 0.10 -0.04 2.12 2.21 1th3D1 VAL 72 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.91 1th3D1 VAL 72 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.86 1th3D1 VAL 73 H 0.06 0.18 -0.38 -0.55 8.24 7.54 1th3D1 VAL 73 HA -0.01 0.28 0.69 -0.75 4.13 4.33 1th3D1 VAL 73 HB 0.03 -0.01 -0.01 -0.04 2.12 2.09 1th3D1 VAL 73 HG13 0.06 -0.02 -0.23 -0.04 0.97 0.74 1th3D1 VAL 73 HG23 0.27 -0.03 -0.19 -0.04 0.95 0.96 1th3D1 HIS 74 H -0.12 0.56 0.18 -0.55 8.41 8.49 1th3D1 HIS 74 HA 0.06 0.14 0.05 -0.75 4.63 4.13 1th3D1 HIS 74 HB2 0.06 0.18 -0.02 -0.04 3.26 3.45 1th3D1 HIS 74 HB3 0.06 -0.02 0.06 -0.04 3.20 3.26 1th3D1 HIS 74 HD2 0.12 -0.05 -0.30 -0.04 6.97 6.69 1th3D1 HIS 74 HE1 0.14 -0.07 -0.28 -0.04 7.75 7.49 1th3D1 ALA 75 H 0.05 0.17 -0.37 -0.55 8.40 7.70 1th3D1 ALA 75 HA 0.07 0.04 0.31 -0.75 4.34 4.01 1th3D1 ALA 75 HB3 0.03 0.09 -0.02 -0.04 1.41 1.48 1th3D1 LYS 76 H 0.07 0.12 -0.28 -0.55 8.42 7.77 1th3D1 LYS 76 HA 0.10 0.13 0.56 -0.75 4.32 4.35 1th3D1 LYS 76 HB2 0.06 0.12 -0.27 -0.04 1.87 1.73 1th3D1 LYS 76 HB3 0.07 -0.14 -0.10 -0.04 1.79 1.58 1th3D1 LYS 76 HG2 0.08 -0.02 -0.36 -0.04 1.46 1.12 1th3D1 LYS 76 HG3 0.11 -0.07 -0.48 -0.04 1.46 0.99 1th3D1 LYS 76 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 1th3D1 LYS 76 HD3 0.05 0.25 -0.10 -0.04 1.68 1.84 1th3D1 LYS 76 HE2 0.08 -0.17 -0.09 -0.04 2.99 2.76 1th3D1 LYS 76 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 1th3D1 GLY 77 H 0.16 0.26 0.21 -0.55 8.43 8.51 1th3D1 GLY 77 HA2 0.15 -0.05 0.58 -0.51 4.01 4.18 1th3D1 GLY 77 HA3 0.11 0.26 0.35 -0.51 4.01 4.21 1th3D1 ALA 78 H 0.11 0.44 0.25 -0.55 8.40 8.66 1th3D1 ALA 78 HA 0.32 0.14 0.92 -0.75 4.34 4.96 1th3D1 ALA 78 HB3 0.29 -0.02 0.00 -0.04 1.41 1.64 1th3D1 GLY 79 H 0.14 0.14 0.23 -0.55 8.43 8.39 1th3D1 GLY 79 HA2 -0.12 0.32 1.20 -0.51 4.01 4.90 1th3D1 GLY 79 HA3 -0.18 0.03 0.37 -0.51 4.01 3.72 1th3D1 ALA 80 H -0.34 0.64 0.38 -0.55 8.40 8.53 1th3D1 ALA 80 HA -0.26 0.04 0.66 -0.75 4.34 4.03 1th3D1 ALA 80 HB3 0.04 0.04 -0.05 -0.04 1.41 1.40 1th3D1 PHE 81 H -0.00 0.40 0.20 -0.55 8.34 8.38 1th3D1 PHE 81 HA 0.02 0.19 1.03 -0.75 4.62 5.11 1th3D1 PHE 81 HB2 0.02 -0.07 0.03 -0.04 3.15 3.09 1th3D1 PHE 81 HB3 0.03 0.14 0.21 -0.04 3.06 3.41 1th3D1 PHE 81 HD2 0.05 0.05 -0.04 -0.04 7.28 7.30 1th3D1 PHE 81 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.26 1th3D1 PHE 81 HZ -0.03 0.15 -0.03 -0.04 7.32 7.37 1th3D1 GLY 82 H 0.19 0.67 0.33 -0.55 8.43 9.08 1th3D1 GLY 82 HA2 0.04 -0.08 0.47 -0.51 4.01 3.94 1th3D1 GLY 82 HA3 -0.02 0.24 0.73 -0.51 4.01 4.45 1th3D1 TYR 83 H -0.23 0.59 0.37 -0.55 8.29 8.47 1th3D1 TYR 83 HA 0.14 0.18 1.01 -0.75 4.56 5.12 1th3D1 TYR 83 HB2 0.11 -0.03 -0.03 -0.04 3.06 3.07 1th3D1 TYR 83 HB3 0.07 0.02 -0.19 -0.04 2.98 2.84 1th3D1 TYR 83 HD2 0.04 0.00 -0.39 -0.04 7.15 6.76 1th3D1 TYR 83 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 1th3D1 PHE 84 H 0.48 0.38 0.23 -0.55 8.34 8.87 1th3D1 PHE 84 HA 0.26 0.35 1.13 -0.75 4.62 5.60 1th3D1 PHE 84 HB2 0.23 -0.02 -0.03 -0.04 3.15 3.29 1th3D1 PHE 84 HB3 0.34 0.13 0.21 -0.04 3.06 3.69 1th3D1 PHE 84 HD2 0.26 0.01 -0.11 -0.04 7.28 7.40 1th3D1 PHE 84 HE2 0.23 0.08 -0.17 -0.04 7.38 7.49 1th3D1 PHE 84 HZ 0.39 -0.08 -0.21 -0.04 7.32 7.38 1th3D1 GLU 85 H -0.10 0.42 0.27 -0.55 8.60 8.65 1th3D1 GLU 85 HA -0.12 0.32 0.95 -0.75 4.29 4.69 1th3D1 GLU 85 HB2 0.07 -0.02 -0.08 -0.04 2.09 2.02 1th3D1 GLU 85 HB3 0.06 -0.09 0.06 -0.04 1.99 1.98 1th3D1 GLU 85 HG2 -0.02 0.02 -0.31 -0.04 2.34 1.99 1th3D1 GLU 85 HG3 -0.05 0.14 -0.11 -0.04 2.34 2.29 1th3D1 VAL 86 H -0.09 0.40 0.02 -0.55 8.24 8.02 1th3D1 VAL 86 HA -0.12 0.06 0.64 -0.75 4.13 3.95 1th3D1 VAL 86 HB 0.05 -0.29 0.23 -0.04 2.12 2.07 1th3D1 VAL 86 HG13 0.15 0.02 -0.00 -0.04 0.97 1.09 1th3D1 VAL 86 HG23 0.16 0.14 0.03 -0.04 0.95 1.24 1th3D1 THR 87 H 0.07 0.40 0.61 -0.55 8.28 8.81 1th3D1 THR 87 HA 0.01 0.13 0.88 -0.75 4.39 4.67 1th3D1 THR 87 HB 0.12 -0.03 0.04 -0.04 4.32 4.42 1th3D1 THR 87 HG23 0.05 0.01 -0.09 -0.04 1.22 1.14 1th3D1 HIS 88 H 0.19 0.35 0.28 -0.55 8.41 8.68 1th3D1 HIS 88 HA 0.02 0.15 0.82 -0.75 4.63 4.86 1th3D1 HIS 88 HB2 0.00 0.12 0.08 -0.04 3.26 3.43 1th3D1 HIS 88 HB3 0.01 -0.11 0.11 -0.04 3.20 3.17 1th3D1 HIS 88 HD2 0.02 -0.05 0.03 -0.04 6.97 6.93 1th3D1 HIS 88 HE1 -0.00 -0.06 -0.16 -0.04 7.75 7.49 1th3D1 ASP 89 H 0.10 0.22 0.14 -0.55 8.40 8.32 1th3D1 ASP 89 HA 0.06 0.21 0.90 -0.75 4.63 5.05 1th3D1 ASP 89 HB2 0.03 0.02 0.07 -0.04 2.71 2.79 1th3D1 ASP 89 HB3 0.02 0.01 0.24 -0.04 2.70 2.92 1th3D1 ILE 90 H 0.01 0.30 0.11 -0.55 8.25 8.12 1th3D1 ILE 90 HA -0.00 0.22 0.83 -0.75 4.18 4.48 1th3D1 ILE 90 HB 0.03 -0.04 0.04 -0.04 1.89 1.87 1th3D1 ILE 90 HG12 -0.22 0.04 0.02 -0.04 1.49 1.29 1th3D1 ILE 90 HG13 -0.27 0.00 -0.27 -0.04 1.21 0.64 1th3D1 ILE 90 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.70 1th3D1 ILE 90 HD13 -1.51 0.01 -0.12 -0.04 0.88 -0.79 1th3D1 THR 91 H 0.02 0.09 0.03 -0.55 8.28 7.87 1th3D1 THR 91 HA 0.07 0.43 0.32 -0.75 4.39 4.46 1th3D1 THR 91 HB 0.03 -0.02 -0.01 -0.04 4.32 4.28 1th3D1 THR 91 HG23 0.09 0.04 0.03 -0.04 1.22 1.33 1th3D1 ARG 92 H -0.13 0.05 -0.91 -0.55 8.46 6.92 1th3D1 ARG 92 HA -0.11 0.00 0.37 -0.75 4.34 3.85 1th3D1 ARG 92 HB2 -0.31 -0.02 0.06 -0.04 1.90 1.59 1th3D1 ARG 92 HB3 -0.17 -0.03 0.01 -0.04 1.80 1.56 1th3D1 ARG 92 HG2 -0.27 0.00 -0.10 -0.04 1.67 1.26 1th3D1 ARG 92 HG3 -0.92 0.11 -0.13 -0.04 1.67 0.69 1th3D1 ARG 92 HD2 -0.22 -0.02 -0.01 -0.04 3.22 2.92 1th3D1 ARG 92 HD3 -0.42 0.02 -0.02 -0.04 3.22 2.76 1th3D1 TYR 93 H -0.03 0.58 -0.34 -0.55 8.29 7.95 1th3D1 TYR 93 HA 0.01 0.15 0.80 -0.75 4.56 4.76 1th3D1 TYR 93 HB2 -0.02 -0.01 0.03 -0.04 3.06 3.02 1th3D1 TYR 93 HB3 0.01 -0.03 -0.13 -0.04 2.98 2.79 1th3D1 TYR 93 HD2 -0.00 0.03 -0.06 -0.04 7.15 7.08 1th3D1 TYR 93 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.77 1th3D1 SER 94 H 0.15 0.15 -0.08 -0.55 8.46 8.13 1th3D1 SER 94 HA 0.09 0.31 0.69 -0.75 4.49 4.82 1th3D1 SER 94 HB2 0.14 0.05 -0.04 -0.04 3.95 4.05 1th3D1 SER 94 HB3 0.23 -0.05 -0.03 -0.04 3.93 4.04 1th3D1 LYS 95 H 0.03 0.60 0.28 -0.55 8.42 8.77 1th3D1 LYS 95 HA 0.05 0.13 0.67 -0.75 4.32 4.42 1th3D1 LYS 95 HB2 -0.00 -0.04 0.06 -0.04 1.87 1.85 1th3D1 LYS 95 HB3 0.01 -0.18 -0.10 -0.04 1.79 1.49 1th3D1 LYS 95 HG2 -0.00 0.42 0.02 -0.04 1.46 1.86 1th3D1 LYS 95 HG3 -0.03 -0.02 -0.14 -0.04 1.46 1.23 1th3D1 LYS 95 HD2 -0.02 -0.07 -0.15 -0.04 1.69 1.40 1th3D1 LYS 95 HD3 -0.01 -0.02 -0.20 -0.04 1.68 1.41 1th3D1 LYS 95 HE2 -0.00 0.06 -0.12 -0.04 2.99 2.88 1th3D1 LYS 95 HE3 -0.03 -0.11 -0.25 -0.04 2.99 2.56 1th3D1 ALA 96 H -0.01 0.02 -0.24 -0.55 8.40 7.62 1th3D1 ALA 96 HA -0.20 0.33 0.44 -0.75 4.34 4.15 1th3D1 ALA 96 HB3 -0.58 0.00 -0.03 -0.04 1.41 0.77 1th3D1 LYS 97 H -0.15 0.25 0.20 -0.55 8.42 8.16 1th3D1 LYS 97 HA -0.07 0.07 0.43 -0.75 4.32 4.00 1th3D1 LYS 97 HB2 -0.09 -0.04 0.06 -0.04 1.87 1.76 1th3D1 LYS 97 HB3 -0.06 0.01 0.17 -0.04 1.79 1.87 1th3D1 LYS 97 HG2 -0.04 0.02 0.09 -0.04 1.46 1.49 1th3D1 LYS 97 HG3 -0.07 0.06 0.11 -0.04 1.46 1.52 1th3D1 LYS 97 HD2 -0.03 0.03 0.02 -0.04 1.69 1.67 1th3D1 LYS 97 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.53 1th3D1 LYS 97 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1th3D1 LYS 97 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1th3D1 VAL 98 H -0.41 0.02 -1.06 -0.55 8.24 6.24 1th3D1 VAL 98 HA -0.10 0.18 0.51 -0.75 4.13 3.97 1th3D1 VAL 98 HB -0.41 -0.03 -0.08 -0.04 2.12 1.55 1th3D1 VAL 98 HG13 -1.50 -0.01 -0.27 -0.04 0.97 -0.85 1th3D1 VAL 98 HG23 -0.17 0.02 -0.05 -0.04 0.95 0.71 1th3D1 PHE 99 H -0.18 0.57 -0.09 -0.55 8.34 8.09 1th3D1 PHE 99 HA 0.12 0.19 0.73 -0.75 4.62 4.91 1th3D1 PHE 99 HB2 0.00 0.14 -0.09 -0.04 3.15 3.17 1th3D1 PHE 99 HB3 0.07 -0.14 0.02 -0.04 3.06 2.96 1th3D1 PHE 99 HD2 0.11 0.09 -0.20 -0.04 7.28 7.24 1th3D1 PHE 99 HE2 0.01 0.01 -0.17 -0.04 7.38 7.19 1th3D1 PHE 99 HZ 0.12 0.03 -0.16 -0.04 7.32 7.27 1th3D1 GLU 100 H 0.00 0.03 -0.22 -0.55 8.60 7.87 1th3D1 GLU 100 HA 0.04 0.01 0.27 -0.75 4.29 3.86 1th3D1 GLU 100 HB2 -0.16 0.15 0.02 -0.04 2.09 2.06 1th3D1 GLU 100 HB3 -0.09 -0.03 0.08 -0.04 1.99 1.91 1th3D1 GLU 100 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1th3D1 GLU 100 HG3 -0.05 -0.07 0.19 -0.04 2.34 2.37 1th3D1 HIS 101 H -0.44 0.14 -0.02 -0.55 8.41 7.54 1th3D1 HIS 101 HA 0.05 0.18 1.14 -0.75 4.63 5.24 1th3D1 HIS 101 HB2 0.02 0.05 0.03 -0.04 3.26 3.33 1th3D1 HIS 101 HB3 0.03 -0.02 -0.04 -0.04 3.20 3.12 1th3D1 HIS 101 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.92 1th3D1 HIS 101 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.66 1th3D1 ILE 102 H 0.12 0.07 0.10 -0.55 8.25 8.00 1th3D1 ILE 102 HA 0.08 0.05 0.29 -0.75 4.18 3.84 1th3D1 ILE 102 HB 0.04 -0.07 0.03 -0.04 1.89 1.86 1th3D1 ILE 102 HG12 0.04 0.08 -0.49 -0.04 1.49 1.09 1th3D1 ILE 102 HG13 0.06 -0.04 -0.10 -0.04 1.21 1.09 1th3D1 ILE 102 HG23 -0.00 0.01 -0.25 -0.04 0.93 0.64 1th3D1 ILE 102 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.72 1th3D1 GLY 103 H 0.04 0.51 0.33 -0.55 8.43 8.77 1th3D1 GLY 103 HA2 0.02 -0.01 0.38 -0.51 4.01 3.90 1th3D1 GLY 103 HA3 0.07 0.10 0.73 -0.51 4.01 4.41 1th3D1 LYS 104 H 0.12 0.64 -0.21 -0.55 8.42 8.41 1th3D1 LYS 104 HA 0.12 -0.04 0.40 -0.75 4.32 4.05 1th3D1 LYS 104 HB2 -0.84 0.03 0.12 -0.04 1.87 1.14 1th3D1 LYS 104 HB3 -0.12 -0.01 0.04 -0.04 1.79 1.66 1th3D1 LYS 104 HG2 -0.05 0.13 -0.21 -0.04 1.46 1.28 1th3D1 LYS 104 HG3 -0.13 -0.04 0.04 -0.04 1.46 1.29 1th3D1 LYS 104 HD2 -0.74 -0.19 0.02 -0.04 1.69 0.74 1th3D1 LYS 104 HD3 -0.20 0.07 -0.09 -0.04 1.68 1.43 1th3D1 LYS 104 HE2 -0.04 -0.06 0.04 -0.04 2.99 2.89 1th3D1 LYS 104 HE3 -0.08 -0.01 0.08 -0.04 2.99 2.94 1th3D1 ARG 105 H 0.04 0.07 0.30 -0.55 8.46 8.32 1th3D1 ARG 105 HA 0.05 0.24 0.78 -0.75 4.34 4.66 1th3D1 ARG 105 HB2 -0.05 0.00 0.19 -0.04 1.90 2.00 1th3D1 ARG 105 HB3 -0.01 -0.01 -0.00 -0.04 1.80 1.74 1th3D1 ARG 105 HG2 -0.36 -0.04 -0.06 -0.04 1.67 1.18 1th3D1 ARG 105 HG3 -0.14 -0.00 -0.11 -0.04 1.67 1.38 1th3D1 ARG 105 HD2 -0.26 -0.04 -0.08 -0.04 3.22 2.80 1th3D1 ARG 105 HD3 -0.19 0.07 0.03 -0.04 3.22 3.09 1th3D1 THR 106 H 0.30 0.48 0.34 -0.55 8.28 8.85 1th3D1 THR 106 HA 0.20 0.23 0.96 -0.75 4.39 5.03 1th3D1 THR 106 HB 0.52 -0.08 0.11 -0.04 4.32 4.83 1th3D1 THR 106 HG23 0.21 0.00 -0.16 -0.04 1.22 1.24 1th3D1 PRO 107 HA 0.22 0.09 0.68 -0.51 4.44 4.92 1th3D1 PRO 107 HB2 0.11 0.05 0.07 -0.04 2.28 2.47 1th3D1 PRO 107 HB3 0.14 -0.01 0.17 -0.04 2.02 2.28 1th3D1 PRO 107 HG2 0.23 0.11 0.23 -0.04 2.03 2.57 1th3D1 PRO 107 HG3 0.24 0.02 0.12 -0.04 2.03 2.37 1th3D1 PRO 107 HD2 0.18 0.18 0.30 -0.04 3.68 4.31 1th3D1 PRO 107 HD3 0.15 0.08 0.10 -0.04 3.65 3.95 1th3D1 ILE 108 H 0.19 0.61 0.43 -0.55 8.25 8.93 1th3D1 ILE 108 HA 0.09 0.52 1.20 -0.75 4.18 5.23 1th3D1 ILE 108 HB -0.35 -0.04 -0.04 -0.04 1.89 1.42 1th3D1 ILE 108 HG12 0.10 -0.07 -0.62 -0.04 1.49 0.85 1th3D1 ILE 108 HG13 0.02 -0.08 -0.46 -0.04 1.21 0.65 1th3D1 ILE 108 HG23 -0.12 0.04 -0.23 -0.04 0.93 0.58 1th3D1 ILE 108 HD13 -0.03 0.02 -0.32 -0.04 0.88 0.52 1th3D1 ALA 109 H -0.05 0.33 0.38 -0.55 8.40 8.52 1th3D1 ALA 109 HA 0.30 0.10 0.90 -0.75 4.34 4.89 1th3D1 ALA 109 HB3 0.40 0.01 0.01 -0.04 1.41 1.80 1th3D1 VAL 110 H -0.22 0.52 0.33 -0.55 8.24 8.31 1th3D1 VAL 110 HA -0.27 0.48 1.16 -0.75 4.13 4.75 1th3D1 VAL 110 HB -0.31 -0.01 0.04 -0.04 2.12 1.80 1th3D1 VAL 110 HG13 -1.00 0.01 -0.22 -0.04 0.97 -0.27 1th3D1 VAL 110 HG23 -0.22 -0.03 -0.34 -0.04 0.95 0.32 1th3D1 ARG 111 H -0.54 0.41 0.21 -0.55 8.46 8.00 1th3D1 ARG 111 HA -0.23 0.21 0.98 -0.75 4.34 4.55 1th3D1 ARG 111 HB2 0.17 0.01 -0.14 -0.04 1.90 1.89 1th3D1 ARG 111 HB3 -0.03 -0.09 0.02 -0.04 1.80 1.66 1th3D1 ARG 111 HG2 -0.06 0.20 -0.28 -0.04 1.67 1.50 1th3D1 ARG 111 HG3 0.00 -0.03 -0.19 -0.04 1.67 1.41 1th3D1 ARG 111 HD2 0.17 0.02 -0.17 -0.04 3.22 3.21 1th3D1 ARG 111 HD3 -0.01 -0.12 -0.25 -0.04 3.22 2.80 1th3D1 PHE 112 H -0.20 0.67 0.34 -0.55 8.34 8.60 1th3D1 PHE 112 HA -0.38 0.61 0.89 -0.75 4.62 4.98 1th3D1 PHE 112 HB2 -0.90 -0.12 0.12 -0.04 3.15 2.21 1th3D1 PHE 112 HB3 -1.27 -0.02 0.07 -0.04 3.06 1.81 1th3D1 PHE 112 HD2 -0.42 0.09 -0.03 -0.04 7.28 6.87 1th3D1 PHE 112 HE2 -1.28 0.03 -0.15 -0.04 7.38 5.94 1th3D1 PHE 112 HZ -0.80 0.01 -0.18 -0.04 7.32 6.30 1th3D1 SER 113 H 0.05 0.33 0.40 -0.55 8.46 8.69 1th3D1 SER 113 HA 0.11 0.07 0.67 -0.75 4.49 4.59 1th3D1 SER 113 HB2 0.17 0.03 -0.07 -0.04 3.95 4.04 1th3D1 SER 113 HB3 0.08 0.10 -0.28 -0.04 3.93 3.79 1th3D1 THR 114 H 0.13 0.40 0.11 -0.55 8.28 8.37 1th3D1 THR 114 HA 0.13 0.33 0.82 -0.75 4.39 4.93 1th3D1 THR 114 HB 0.04 -0.36 0.23 -0.04 4.32 4.20 1th3D1 THR 114 HG23 0.10 0.05 0.06 -0.04 1.22 1.39 1th3D1 VAL 115 H -0.01 0.03 0.11 -0.55 8.24 7.82 1th3D1 VAL 115 HA -0.39 0.17 1.08 -0.75 4.13 4.24 1th3D1 VAL 115 HB -0.03 -0.02 0.09 -0.04 2.12 2.12 1th3D1 VAL 115 HG13 -0.11 -0.00 -0.18 -0.04 0.97 0.64 1th3D1 VAL 115 HG23 -0.17 0.03 -0.36 -0.04 0.95 0.40 1th3D1 ALA 116 H -0.08 0.09 0.19 -0.55 8.40 8.05 1th3D1 ALA 116 HA -0.15 0.17 0.58 -0.75 4.34 4.18 1th3D1 ALA 116 HB3 -0.15 0.01 0.11 -0.04 1.41 1.34 1th3D1 GLY 117 H -0.05 0.02 0.08 -0.55 8.43 7.93 1th3D1 GLY 117 HA2 -0.05 -0.03 0.37 -0.51 4.01 3.80 1th3D1 GLY 117 HA3 -0.02 0.03 0.31 -0.51 4.01 3.83 1th3D1 GLU 118 H -0.03 0.04 0.16 -0.55 8.60 8.22 1th3D1 GLU 118 HA 0.00 0.25 0.55 -0.75 4.29 4.34 1th3D1 GLU 118 HB2 -0.00 -0.08 0.05 -0.04 2.09 2.01 1th3D1 GLU 118 HB3 0.01 -0.05 0.15 -0.04 1.99 2.06 1th3D1 GLU 118 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 1th3D1 GLU 118 HG3 -0.03 0.17 0.01 -0.04 2.34 2.46 1th3D1 SER 119 H 0.02 0.18 0.08 -0.55 8.46 8.20 1th3D1 SER 119 HA 0.05 0.12 0.16 -0.75 4.49 4.06 1th3D1 SER 119 HB2 0.03 -0.07 0.09 -0.04 3.95 3.96 1th3D1 SER 119 HB3 0.04 0.04 -0.01 -0.04 3.93 3.96 1th3D1 GLY 120 H 0.02 -0.03 -0.33 -0.55 8.43 7.54 1th3D1 GLY 120 HA2 0.01 0.14 0.56 -0.51 4.01 4.22 1th3D1 GLY 120 HA3 0.01 -0.07 0.28 -0.51 4.01 3.72 1th3D1 SER 121 H 0.01 0.65 -0.20 -0.55 8.46 8.38 1th3D1 SER 121 HA 0.01 -0.00 0.34 -0.75 4.49 4.09 1th3D1 SER 121 HB2 0.00 -0.08 0.16 -0.04 3.95 3.99 1th3D1 SER 121 HB3 -0.00 -0.16 0.11 -0.04 3.93 3.83 1th3D1 ALA 122 H 0.02 0.03 0.15 -0.55 8.40 8.05 1th3D1 ALA 122 HA 0.03 0.36 0.90 -0.75 4.34 4.88 1th3D1 ALA 122 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1th3D1 ASP 123 H 0.05 0.41 0.27 -0.55 8.40 8.59 1th3D1 ASP 123 HA 0.09 0.15 0.52 -0.75 4.63 4.63 1th3D1 ASP 123 HB2 0.10 -0.13 0.08 -0.04 2.71 2.73 1th3D1 ASP 123 HB3 0.09 0.02 -0.01 -0.04 2.70 2.76 1th3D1 THR 124 H 0.01 0.06 -0.09 -0.55 8.28 7.71 1th3D1 THR 124 HA -0.00 0.21 0.48 -0.75 4.39 4.32 1th3D1 THR 124 HB -0.10 0.18 0.27 -0.04 4.32 4.62 1th3D1 THR 124 HG23 -0.23 -0.02 -0.03 -0.04 1.22 0.90 1th3D1 VAL 125 H 0.03 0.59 -0.27 -0.55 8.24 8.04 1th3D1 VAL 125 HA 0.00 0.11 0.82 -0.75 4.13 4.31 1th3D1 VAL 125 HB 0.00 -0.01 0.03 -0.04 2.12 2.11 1th3D1 VAL 125 HG13 0.01 -0.04 -0.26 -0.04 0.97 0.63 1th3D1 VAL 125 HG23 0.02 0.03 -0.17 -0.04 0.95 0.79 1th3D1 ARG 126 H -0.01 0.03 0.10 -0.55 8.46 8.03 1th3D1 ARG 126 HA 0.00 0.43 0.54 -0.75 4.34 4.56 1th3D1 ARG 126 HB2 -0.06 -0.05 0.01 -0.04 1.90 1.76 1th3D1 ARG 126 HB3 -0.08 -0.10 0.12 -0.04 1.80 1.70 1th3D1 ARG 126 HG2 -0.18 -0.09 -0.31 -0.04 1.67 1.06 1th3D1 ARG 126 HG3 -0.09 0.17 0.04 -0.04 1.67 1.75 1th3D1 ARG 126 HD2 -0.49 -0.08 -0.07 -0.04 3.22 2.54 1th3D1 ARG 126 HD3 -0.78 -0.06 -0.27 -0.04 3.22 2.07 1th3D1 ASP 127 H 0.05 0.71 0.43 -0.55 8.40 9.04 1th3D1 ASP 127 HA 0.07 -0.06 0.46 -0.75 4.63 4.35 1th3D1 ASP 127 HB2 0.03 0.05 -0.56 -0.04 2.71 2.19 1th3D1 ASP 127 HB3 0.07 0.16 0.01 -0.04 2.70 2.90 1th3D1 PRO 128 HA 0.16 0.09 0.46 -0.51 4.44 4.65 1th3D1 PRO 128 HB2 0.27 0.05 -0.08 -0.04 2.28 2.48 1th3D1 PRO 128 HB3 0.19 -0.02 0.11 -0.04 2.02 2.26 1th3D1 PRO 128 HG2 0.46 -0.01 0.02 -0.04 2.03 2.46 1th3D1 PRO 128 HG3 0.34 0.03 0.03 -0.04 2.03 2.39 1th3D1 PRO 128 HD2 0.15 0.02 0.15 -0.04 3.68 3.96 1th3D1 PRO 128 HD3 0.23 0.11 0.18 -0.04 3.65 4.12 1th3D1 ARG 129 H 0.19 -0.03 0.24 -0.55 8.46 8.31 1th3D1 ARG 129 HA 0.20 0.39 1.10 -0.75 4.34 5.29 1th3D1 ARG 129 HB2 0.22 -0.12 0.10 -0.04 1.90 2.06 1th3D1 ARG 129 HB3 0.22 0.05 0.05 -0.04 1.80 2.08 1th3D1 ARG 129 HG2 0.17 0.16 -0.48 -0.04 1.67 1.49 1th3D1 ARG 129 HG3 0.20 -0.03 -0.05 -0.04 1.67 1.75 1th3D1 ARG 129 HD2 0.26 -0.11 -0.04 -0.04 3.22 3.29 1th3D1 ARG 129 HD3 0.19 0.09 0.04 -0.04 3.22 3.50 1th3D1 GLY 130 H 0.20 0.74 0.33 -0.55 8.43 9.17 1th3D1 GLY 130 HA2 0.04 0.06 0.69 -0.51 4.01 4.29 1th3D1 GLY 130 HA3 -0.01 0.05 0.31 -0.51 4.01 3.84 1th3D1 PHE 131 H -0.01 0.72 0.28 -0.55 8.34 8.78 1th3D1 PHE 131 HA -0.44 0.12 0.78 -0.75 4.62 4.33 1th3D1 PHE 131 HB2 -0.04 -0.03 -0.31 -0.04 3.15 2.74 1th3D1 PHE 131 HB3 -0.13 -0.01 0.08 -0.04 3.06 2.96 1th3D1 PHE 131 HD2 -0.23 0.07 -0.37 -0.04 7.28 6.72 1th3D1 PHE 131 HE2 -0.56 0.05 -0.22 -0.04 7.38 6.61 1th3D1 PHE 131 HZ -3.05 -0.03 -0.18 -0.04 7.32 4.02 1th3D1 ALA 132 H -0.52 0.50 0.11 -0.55 8.40 7.94 1th3D1 ALA 132 HA -0.53 0.17 0.92 -0.75 4.34 4.15 1th3D1 ALA 132 HB3 -1.57 -0.02 0.01 -0.04 1.41 -0.21 1th3D1 VAL 133 H -0.54 0.66 0.31 -0.55 8.24 8.12 1th3D1 VAL 133 HA -0.43 0.36 1.14 -0.75 4.13 4.45 1th3D1 VAL 133 HB -0.71 -0.04 0.13 -0.04 2.12 1.46 1th3D1 VAL 133 HG13 -1.20 -0.02 -0.25 -0.04 0.97 -0.55 1th3D1 VAL 133 HG23 -0.46 0.01 -0.28 -0.04 0.95 0.18 1th3D1 LYS 134 H -0.23 0.73 0.34 -0.55 8.42 8.71 1th3D1 LYS 134 HA -0.25 0.27 1.05 -0.75 4.32 4.64 1th3D1 LYS 134 HB2 0.04 -0.03 -0.09 -0.04 1.87 1.74 1th3D1 LYS 134 HB3 -0.10 -0.06 0.17 -0.04 1.79 1.76 1th3D1 LYS 134 HG2 -0.97 -0.04 -0.38 -0.04 1.46 0.03 1th3D1 LYS 134 HG3 -0.41 -0.03 -0.15 -0.04 1.46 0.83 1th3D1 LYS 134 HD2 -0.33 -0.02 -0.06 -0.04 1.69 1.23 1th3D1 LYS 134 HD3 -0.79 0.11 -0.08 -0.04 1.68 0.88 1th3D1 LYS 134 HE2 -0.56 -0.12 -0.19 -0.04 2.99 2.09 1th3D1 LYS 134 HE3 -0.38 0.03 -0.10 -0.04 2.99 2.50 1th3D1 PHE 135 H -0.04 0.83 0.36 -0.55 8.34 8.94 1th3D1 PHE 135 HA -0.05 0.27 0.84 -0.75 4.62 4.93 1th3D1 PHE 135 HB2 0.09 -0.08 0.23 -0.04 3.15 3.35 1th3D1 PHE 135 HB3 0.00 -0.00 -0.05 -0.04 3.06 2.97 1th3D1 PHE 135 HD2 -0.50 0.18 -0.02 -0.04 7.28 6.90 1th3D1 PHE 135 HE2 -1.39 -0.02 -0.11 -0.04 7.38 5.81 1th3D1 PHE 135 HZ -0.84 -0.03 -0.14 -0.04 7.32 6.26 1th3D1 TYR 136 H 0.25 0.80 0.21 -0.55 8.29 9.00 1th3D1 TYR 136 HA -0.12 0.05 0.62 -0.75 4.56 4.35 1th3D1 TYR 136 HB2 -0.13 0.03 0.24 -0.04 3.06 3.15 1th3D1 TYR 136 HB3 -0.49 -0.11 0.08 -0.04 2.98 2.42 1th3D1 TYR 136 HD2 -0.42 0.07 -0.09 -0.04 7.15 6.67 1th3D1 TYR 136 HE2 -0.16 0.10 -0.18 -0.04 6.85 6.57 1th3D1 THR 137 H 0.03 0.45 0.19 -0.55 8.28 8.41 1th3D1 THR 137 HA 0.07 0.22 0.76 -0.75 4.39 4.69 1th3D1 THR 137 HB -0.04 -0.20 0.03 -0.04 4.32 4.07 1th3D1 THR 137 HG23 0.02 0.02 -0.19 -0.04 1.22 1.04 1th3D1 GLU 138 H 0.00 0.16 0.07 -0.55 8.60 8.29 1th3D1 GLU 138 HA 0.02 0.18 0.30 -0.75 4.29 4.04 1th3D1 GLU 138 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.05 1th3D1 GLU 138 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 1th3D1 GLU 138 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1th3D1 GLU 138 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.29 1th3D1 ASP 139 H -0.04 0.10 -0.51 -0.55 8.40 7.41 1th3D1 ASP 139 HA -0.04 0.19 0.77 -0.75 4.63 4.79 1th3D1 ASP 139 HB2 -0.10 -0.11 0.03 -0.04 2.71 2.50 1th3D1 ASP 139 HB3 -0.09 0.04 0.23 -0.04 2.70 2.84 1th3D1 GLY 140 H -0.02 0.13 -0.32 -0.55 8.43 7.67 1th3D1 GLY 140 HA2 -0.04 0.02 0.26 -0.51 4.01 3.74 1th3D1 GLY 140 HA3 -0.04 0.18 0.65 -0.51 4.01 4.28 1th3D1 ASN 141 H -0.05 0.12 0.14 -0.55 8.53 8.19 1th3D1 ASN 141 HA -0.07 0.22 0.97 -0.75 4.76 5.13 1th3D1 ASN 141 HB2 -0.10 -0.03 0.06 -0.04 2.88 2.77 1th3D1 ASN 141 HB3 -0.18 -0.01 -0.06 -0.04 2.79 2.49 1th3D1 ASN 141 HD21 -0.18 0.16 -0.42 -0.04 7.03 6.55 1th3D1 ASN 141 HD22 -0.19 0.01 -0.05 -0.04 7.74 7.47 1th3D1 TRP 142 H 0.09 0.43 0.27 -0.55 7.97 8.21 1th3D1 TRP 142 HA -0.14 0.72 1.07 -0.75 4.62 5.52 1th3D1 TRP 142 HB2 -0.22 -0.03 -0.01 -0.04 3.23 2.93 1th3D1 TRP 142 HB3 -0.05 -0.12 0.23 -0.04 3.23 3.25 1th3D1 TRP 142 HD1 -0.21 0.30 0.06 -0.04 7.22 7.32 1th3D1 TRP 142 HE1 -0.46 0.00 -0.14 -0.04 10.20 9.57 1th3D1 TRP 142 HE3 -1.62 -0.01 -0.07 -0.04 7.59 5.84 1th3D1 TRP 142 HZ2 -1.11 -0.02 -0.11 -0.04 7.44 6.16 1th3D1 TRP 142 HZ3 -1.21 -0.01 -0.14 -0.04 7.13 5.73 1th3D1 TRP 142 HH2 -0.43 -0.03 -0.13 -0.04 7.19 6.56 1th3D1 ASP 143 H 0.07 0.47 0.08 -0.55 8.40 8.48 1th3D1 ASP 143 HA -0.19 0.26 0.98 -0.75 4.63 4.93 1th3D1 ASP 143 HB2 -0.03 0.20 -0.05 -0.04 2.71 2.79 1th3D1 ASP 143 HB3 0.00 -0.09 -0.25 -0.04 2.70 2.33 1th3D1 LEU 144 H -0.55 0.80 0.21 -0.55 8.37 8.28 1th3D1 LEU 144 HA -0.48 0.12 0.77 -0.75 4.35 4.00 1th3D1 LEU 144 HB2 -1.45 0.01 -0.04 -0.04 1.64 0.12 1th3D1 LEU 144 HB3 -0.74 0.01 0.20 -0.04 1.64 1.07 1th3D1 LEU 144 HG -0.34 0.02 -0.23 -0.04 1.64 1.05 1th3D1 LEU 144 HD13 -0.54 -0.01 -0.05 -0.04 0.93 0.29 1th3D1 LEU 144 HD23 -0.87 -0.02 -0.12 -0.04 0.89 -0.16 1th3D1 VAL 145 H -0.23 0.24 -0.04 -0.55 8.24 7.66 1th3D1 VAL 145 HA -0.34 0.09 0.72 -0.75 4.13 3.84 1th3D1 VAL 145 HB -0.26 -0.03 0.14 -0.04 2.12 1.93 1th3D1 VAL 145 HG13 -0.18 0.00 -0.12 -0.04 0.97 0.63 1th3D1 VAL 145 HG23 -0.30 0.04 -0.28 -0.04 0.95 0.36 1th3D1 GLY 146 H -0.16 0.49 0.08 -0.55 8.43 8.29 1th3D1 GLY 146 HA2 -0.09 0.10 1.01 -0.51 4.01 4.51 1th3D1 GLY 146 HA3 -0.04 0.19 0.30 -0.51 4.01 3.95 1th3D1 ASN 147 H -0.06 0.16 0.20 -0.55 8.53 8.28 1th3D1 ASN 147 HA 0.09 0.40 0.94 -0.75 4.76 5.44 1th3D1 ASN 147 HB2 0.08 -0.21 0.25 -0.04 2.88 2.97 1th3D1 ASN 147 HB3 0.17 0.29 0.14 -0.04 2.79 3.35 1th3D1 ASN 147 HD21 0.39 -0.05 -0.08 -0.04 7.03 7.25 1th3D1 ASN 147 HD22 0.35 -0.05 -0.06 -0.04 7.74 7.94 1th3D1 ASN 148 H 0.13 0.08 0.31 -0.55 8.53 8.51 1th3D1 ASN 148 HA 0.24 0.31 0.78 -0.75 4.76 5.33 1th3D1 ASN 148 HB2 0.32 -0.07 0.18 -0.04 2.88 3.26 1th3D1 ASN 148 HB3 0.29 0.08 0.08 -0.04 2.79 3.20 1th3D1 ASN 148 HD21 0.22 0.09 0.03 -0.04 7.03 7.33 1th3D1 ASN 148 HD22 0.25 0.03 0.02 -0.04 7.74 8.00 1th3D1 THR 149 H -0.08 0.04 -0.08 -0.55 8.28 7.61 1th3D1 THR 149 HA -0.76 0.19 0.77 -0.75 4.39 3.83 1th3D1 THR 149 HB -1.06 0.03 -0.03 -0.04 4.32 3.22 1th3D1 THR 149 HG23 -0.24 -0.00 0.00 -0.04 1.22 0.94 1th3D1 PRO 150 HA -0.35 0.07 0.69 -0.51 4.44 4.33 1th3D1 PRO 150 HB2 -0.26 0.06 -0.01 -0.04 2.28 2.03 1th3D1 PRO 150 HB3 -0.44 0.02 0.03 -0.04 2.02 1.58 1th3D1 PRO 150 HG2 -0.31 0.00 -0.04 -0.04 2.03 1.64 1th3D1 PRO 150 HG3 -0.63 0.05 -0.01 -0.04 2.03 1.39 1th3D1 PRO 150 HD2 -0.70 -0.02 0.14 -0.04 3.68 3.07 1th3D1 PRO 150 HD3 -0.83 0.17 0.19 -0.04 3.65 3.13 1th3D1 ILE 151 H -0.50 0.01 -0.08 -0.55 8.25 7.12 1th3D1 ILE 151 HA -0.21 0.48 0.92 -0.75 4.18 4.61 1th3D1 ILE 151 HB -0.24 -0.05 0.11 -0.04 1.89 1.67 1th3D1 ILE 151 HG12 -0.56 -0.03 -0.11 -0.04 1.49 0.76 1th3D1 ILE 151 HG13 -0.59 -0.04 -0.14 -0.04 1.21 0.41 1th3D1 ILE 151 HG23 -0.16 0.04 -0.42 -0.04 0.93 0.35 1th3D1 ILE 151 HD13 -0.88 -0.01 -0.27 -0.04 0.88 -0.32 1th3D1 PHE 152 H -0.08 0.34 0.08 -0.55 8.34 8.12 1th3D1 PHE 152 HA -0.32 0.16 0.65 -0.75 4.62 4.36 1th3D1 PHE 152 HB2 -0.12 0.11 -0.27 -0.04 3.15 2.84 1th3D1 PHE 152 HB3 -0.04 0.01 -0.09 -0.04 3.06 2.90 1th3D1 PHE 152 HD2 0.06 0.05 0.03 -0.04 7.28 7.38 1th3D1 PHE 152 HE2 0.45 0.02 -0.04 -0.04 7.38 7.76 1th3D1 PHE 152 HZ 0.75 0.05 -0.05 -0.04 7.32 8.03 1th3D1 PHE 153 H -1.24 0.17 0.09 -0.55 8.34 6.80 1th3D1 PHE 153 HA -0.32 0.09 0.49 -0.75 4.62 4.13 1th3D1 PHE 153 HB2 -1.03 -0.02 -0.00 -0.04 3.15 2.06 1th3D1 PHE 153 HB3 -0.35 0.03 0.03 -0.04 3.06 2.73 1th3D1 PHE 153 HD2 -0.98 -0.02 -0.01 -0.04 7.28 6.23 1th3D1 PHE 153 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.27 1th3D1 PHE 153 HZ 0.21 0.06 -0.08 -0.04 7.32 7.47 1th3D1 ILE 154 H 0.23 0.11 -0.18 -0.55 8.25 7.86 1th3D1 ILE 154 HA 0.05 0.26 0.77 -0.75 4.18 4.51 1th3D1 ILE 154 HB 0.16 -0.17 -0.02 -0.04 1.89 1.82 1th3D1 ILE 154 HG12 0.27 -0.03 -0.12 -0.04 1.49 1.57 1th3D1 ILE 154 HG13 0.40 -0.04 -0.24 -0.04 1.21 1.29 1th3D1 ILE 154 HG23 0.10 0.03 -0.27 -0.04 0.93 0.75 1th3D1 ILE 154 HD13 0.41 0.05 -0.29 -0.04 0.88 1.00 1th3D1 ARG 155 H 0.08 0.19 0.07 -0.55 8.46 8.25 1th3D1 ARG 155 HA 0.09 0.22 1.04 -0.75 4.34 4.95 1th3D1 ARG 155 HB2 0.04 0.01 0.24 -0.04 1.90 2.15 1th3D1 ARG 155 HB3 0.04 -0.11 0.12 -0.04 1.80 1.81 1th3D1 ARG 155 HG2 0.02 0.05 -0.07 -0.04 1.67 1.64 1th3D1 ARG 155 HG3 0.04 -0.00 0.01 -0.04 1.67 1.67 1th3D1 ARG 155 HD2 0.03 0.00 0.05 -0.04 3.22 3.26 1th3D1 ARG 155 HD3 0.02 -0.07 0.06 -0.04 3.22 3.19 1th3D1 ASP 156 H 0.13 0.18 -0.13 -0.55 8.40 8.03 1th3D1 ASP 156 HA 0.06 0.15 0.71 -0.75 4.63 4.80 1th3D1 ASP 156 HB2 0.07 0.06 -0.18 -0.04 2.71 2.62 1th3D1 ASP 156 HB3 0.08 -0.00 0.05 -0.04 2.70 2.79 1th3D1 ALA 157 H 0.06 0.26 -0.01 -0.55 8.40 8.16 1th3D1 ALA 157 HA 0.14 0.07 0.33 -0.75 4.34 4.12 1th3D1 ALA 157 HB3 0.05 0.07 0.10 -0.04 1.41 1.58 1th3D1 LEU 158 H 0.08 0.05 -0.44 -0.55 8.37 7.50 1th3D1 LEU 158 HA 0.07 0.09 0.28 -0.75 4.35 4.05 1th3D1 LEU 158 HB2 0.07 -0.05 -0.03 -0.04 1.64 1.59 1th3D1 LEU 158 HB3 0.06 0.05 0.04 -0.04 1.64 1.75 1th3D1 LEU 158 HG 0.04 -0.04 0.01 -0.04 1.64 1.61 1th3D1 LEU 158 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1th3D1 LEU 158 HD23 0.03 0.02 0.02 -0.04 0.89 0.91 1th3D1 LEU 159 H 0.17 0.51 -0.57 -0.55 8.37 7.93 1th3D1 LEU 159 HA 0.14 0.21 0.97 -0.75 4.35 4.91 1th3D1 LEU 159 HB2 0.20 0.03 0.03 -0.04 1.64 1.86 1th3D1 LEU 159 HB3 0.37 -0.02 0.06 -0.04 1.64 2.01 1th3D1 LEU 159 HG 0.16 0.08 -0.08 -0.04 1.64 1.77 1th3D1 LEU 159 HD13 0.10 -0.05 -0.13 -0.04 0.93 0.80 1th3D1 LEU 159 HD23 0.15 0.00 -0.03 -0.04 0.89 0.98 1th3D1 PHE 160 H 0.29 0.71 0.10 -0.55 8.34 8.88 1th3D1 PHE 160 HA 0.25 0.02 0.40 -0.75 4.62 4.53 1th3D1 PHE 160 HB2 0.16 -0.10 0.09 -0.04 3.15 3.26 1th3D1 PHE 160 HB3 0.09 0.13 0.14 -0.04 3.06 3.37 1th3D1 PHE 160 HD2 0.26 -0.02 -0.14 -0.04 7.28 7.33 1th3D1 PHE 160 HE2 0.30 0.03 -0.10 -0.04 7.38 7.57 1th3D1 PHE 160 HZ 0.17 0.07 -0.10 -0.04 7.32 7.41 1th3D1 PRO 161 HA -0.11 0.11 0.34 -0.51 4.44 4.27 1th3D1 PRO 161 HB2 -0.17 0.01 -0.02 -0.04 2.28 2.06 1th3D1 PRO 161 HB3 -0.10 0.08 0.02 -0.04 2.02 1.98 1th3D1 PRO 161 HG2 0.04 0.06 -0.00 -0.04 2.03 2.09 1th3D1 PRO 161 HG3 0.12 0.06 0.02 -0.04 2.03 2.18 1th3D1 PRO 161 HD2 0.09 0.10 -0.15 -0.04 3.68 3.69 1th3D1 PRO 161 HD3 0.26 0.16 0.16 -0.04 3.65 4.20 1th3D1 SER 162 H -0.18 0.14 -0.43 -0.55 8.46 7.44 1th3D1 SER 162 HA -0.50 0.06 0.38 -0.75 4.49 3.67 1th3D1 SER 162 HB2 -0.12 0.08 0.05 -0.04 3.95 3.93 1th3D1 SER 162 HB3 -0.25 -0.01 -0.02 -0.04 3.93 3.61 1th3D1 PHE 163 H -0.26 0.49 -0.14 -0.55 8.34 7.87 1th3D1 PHE 163 HA -1.37 -0.00 0.40 -0.75 4.62 2.89 1th3D1 PHE 163 HB2 -0.16 0.00 0.07 -0.04 3.15 3.02 1th3D1 PHE 163 HB3 -0.40 0.07 0.21 -0.04 3.06 2.90 1th3D1 PHE 163 HD2 -0.32 0.00 -0.04 -0.04 7.28 6.88 1th3D1 PHE 163 HE2 -0.46 0.02 -0.06 -0.04 7.38 6.84 1th3D1 PHE 163 HZ -1.59 0.02 -0.06 -0.04 7.32 5.65 1th3D1 ILE 164 H -0.61 0.63 -0.08 -0.55 8.25 7.63 1th3D1 ILE 164 HA -0.82 -0.01 0.32 -0.75 4.18 2.91 1th3D1 ILE 164 HB -0.29 0.11 0.01 -0.04 1.89 1.67 1th3D1 ILE 164 HG12 -1.34 0.21 0.02 -0.04 1.49 0.34 1th3D1 ILE 164 HG13 -0.70 -0.02 -0.09 -0.04 1.21 0.36 1th3D1 ILE 164 HG23 -0.22 -0.00 -0.06 -0.04 0.93 0.61 1th3D1 ILE 164 HD13 -0.65 -0.03 -0.09 -0.04 0.88 0.07 1th3D1 HIS 165 H -0.29 0.29 -0.51 -0.55 8.41 7.35 1th3D1 HIS 165 HA -0.25 0.06 0.46 -0.75 4.63 4.15 1th3D1 HIS 165 HB2 -0.27 0.12 0.20 -0.04 3.26 3.27 1th3D1 HIS 165 HB3 -0.19 -0.06 -0.03 -0.04 3.20 2.88 1th3D1 HIS 165 HD2 -0.10 -0.06 -0.03 -0.04 6.97 6.74 1th3D1 HIS 165 HE1 -0.07 -0.04 -0.05 -0.04 7.75 7.55 1th3D1 SER 166 H -0.41 0.57 0.01 -0.55 8.46 8.07 1th3D1 SER 166 HA -0.24 -0.07 0.26 -0.75 4.49 3.68 1th3D1 SER 166 HB2 -0.34 0.03 -0.37 -0.04 3.95 3.24 1th3D1 SER 166 HB3 -0.38 -0.06 0.07 -0.04 3.93 3.53 1th3D1 GLN 167 H -0.66 0.41 -0.39 -0.55 8.47 7.29 1th3D1 GLN 167 HA -0.52 -0.03 0.44 -0.75 4.36 3.50 1th3D1 GLN 167 HB2 -0.78 0.08 0.05 -0.04 2.15 1.45 1th3D1 GLN 167 HB3 -0.51 -0.09 0.02 -0.04 2.02 1.39 1th3D1 GLN 167 HG2 -1.31 0.05 -0.02 -0.04 2.40 1.08 1th3D1 GLN 167 HG3 -1.41 -0.08 -0.07 -0.04 2.39 0.79 1th3D1 GLN 167 HE21 -1.08 -0.02 -0.03 -0.04 6.97 5.80 1th3D1 GLN 167 HE22 -1.47 -0.00 -0.04 -0.04 7.69 6.14 1th3D1 LYS 168 H -0.31 0.39 -0.42 -0.55 8.42 7.53 1th3D1 LYS 168 HA -0.20 0.05 0.75 -0.75 4.32 4.17 1th3D1 LYS 168 HB2 -0.22 0.16 0.20 -0.04 1.87 1.97 1th3D1 LYS 168 HB3 -0.18 -0.32 0.23 -0.04 1.79 1.48 1th3D1 LYS 168 HG2 -0.17 -0.02 0.04 -0.04 1.46 1.26 1th3D1 LYS 168 HG3 -0.24 0.03 -0.00 -0.04 1.46 1.20 1th3D1 LYS 168 HD2 -0.15 -0.03 0.01 -0.04 1.69 1.48 1th3D1 LYS 168 HD3 -0.13 -0.10 0.06 -0.04 1.68 1.48 1th3D1 LYS 168 HE2 -0.14 -0.15 0.11 -0.04 2.99 2.76 1th3D1 LYS 168 HE3 -0.08 0.29 0.18 -0.04 2.99 3.34 1th3D1 ARG 169 H -0.19 0.08 0.07 -0.55 8.46 7.87 1th3D1 ARG 169 HA -0.16 0.20 0.51 -0.75 4.34 4.14 1th3D1 ARG 169 HB2 -0.21 -0.02 -0.05 -0.04 1.90 1.58 1th3D1 ARG 169 HB3 -0.24 -0.12 -0.25 -0.04 1.80 1.15 1th3D1 ARG 169 HG2 -0.29 -0.00 -0.28 -0.04 1.67 1.06 1th3D1 ARG 169 HG3 -0.25 -0.10 -0.08 -0.04 1.67 1.20 1th3D1 ARG 169 HD2 -0.65 -0.05 -0.01 -0.04 3.22 2.47 1th3D1 ARG 169 HD3 -1.52 0.24 0.07 -0.04 3.22 1.97 1th3D1 ASN 170 H -0.09 0.57 0.18 -0.55 8.53 8.64 1th3D1 ASN 170 HA -0.07 0.15 0.48 -0.75 4.76 4.57 1th3D1 ASN 170 HB2 -0.05 0.11 0.12 -0.04 2.88 3.02 1th3D1 ASN 170 HB3 -0.03 -0.23 0.21 -0.04 2.79 2.69 1th3D1 ASN 170 HD21 -0.01 0.02 0.03 -0.04 7.03 7.02 1th3D1 ASN 170 HD22 -0.02 0.04 0.05 -0.04 7.74 7.76 1th3D1 PRO 171 HA -0.03 0.15 0.36 -0.51 4.44 4.41 1th3D1 PRO 171 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 1th3D1 PRO 171 HB3 -0.06 0.07 0.13 -0.04 2.02 2.11 1th3D1 PRO 171 HG2 -0.02 -0.03 0.05 -0.04 2.03 1.98 1th3D1 PRO 171 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 1th3D1 PRO 171 HD2 -0.04 -0.01 0.24 -0.04 3.68 3.83 1th3D1 PRO 171 HD3 -0.07 0.27 0.22 -0.04 3.65 4.03 1th3D1 GLN 172 H -0.01 -0.13 -0.49 -0.55 8.47 7.29 1th3D1 GLN 172 HA -0.01 0.35 1.15 -0.75 4.36 5.09 1th3D1 GLN 172 HB2 -0.01 0.03 -0.08 -0.04 2.15 2.05 1th3D1 GLN 172 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.91 1th3D1 GLN 172 HG2 -0.00 0.01 -0.41 -0.04 2.40 1.95 1th3D1 GLN 172 HG3 -0.01 0.04 0.00 -0.04 2.39 2.39 1th3D1 GLN 172 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1th3D1 GLN 172 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 1th3D1 THR 173 H 0.01 -0.05 0.08 -0.55 8.28 7.77 1th3D1 THR 173 HA 0.02 0.22 0.71 -0.75 4.39 4.58 1th3D1 THR 173 HB 0.01 0.06 0.11 -0.04 4.32 4.46 1th3D1 THR 173 HG23 0.00 0.00 0.01 -0.04 1.22 1.19 1th3D1 HIS 174 H 0.06 0.25 -0.05 -0.55 8.41 8.12 1th3D1 HIS 174 HA -0.05 0.14 0.23 -0.75 4.63 4.19 1th3D1 HIS 174 HB2 -0.03 0.00 -0.44 -0.04 3.26 2.75 1th3D1 HIS 174 HB3 -0.03 0.13 0.15 -0.04 3.20 3.40 1th3D1 HIS 174 HD2 -0.06 0.07 -0.06 -0.04 6.97 6.87 1th3D1 HIS 174 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.65 1th3D1 LEU 175 H -0.02 -0.11 -0.35 -0.55 8.37 7.34 1th3D1 LEU 175 HA -0.09 0.23 0.80 -0.75 4.35 4.54 1th3D1 LEU 175 HB2 -0.03 -0.06 -0.04 -0.04 1.64 1.47 1th3D1 LEU 175 HB3 -0.03 0.02 0.12 -0.04 1.64 1.71 1th3D1 LEU 175 HG 0.00 0.06 -0.16 -0.04 1.64 1.51 1th3D1 LEU 175 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 1th3D1 LEU 175 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.78 1th3D1 LYS 176 H -0.06 0.13 0.15 -0.55 8.42 8.08 1th3D1 LYS 176 HA -0.10 0.23 0.46 -0.75 4.32 4.16 1th3D1 LYS 176 HB2 -0.03 -0.04 0.11 -0.04 1.87 1.87 1th3D1 LYS 176 HB3 -0.03 0.06 0.01 -0.04 1.79 1.78 1th3D1 LYS 176 HG2 -0.07 -0.07 0.07 -0.04 1.46 1.35 1th3D1 LYS 176 HG3 -0.03 0.00 0.04 -0.04 1.46 1.44 1th3D1 LYS 176 HD2 -0.08 0.09 0.00 -0.04 1.69 1.67 1th3D1 LYS 176 HD3 -0.11 0.03 -0.15 -0.04 1.68 1.41 1th3D1 LYS 176 HE2 -0.08 -0.04 -0.02 -0.04 2.99 2.81 1th3D1 LYS 176 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.90 1th3D1 ASP 177 H -0.09 0.42 0.17 -0.55 8.40 8.35 1th3D1 ASP 177 HA -0.04 0.25 1.03 -0.75 4.63 5.12 1th3D1 ASP 177 HB2 -0.06 0.11 0.04 -0.04 2.71 2.75 1th3D1 ASP 177 HB3 -0.07 -0.02 0.25 -0.04 2.70 2.81 1th3D1 PRO 178 HA 0.13 0.11 0.47 -0.51 4.44 4.64 1th3D1 PRO 178 HB2 0.05 0.01 -0.14 -0.04 2.28 2.16 1th3D1 PRO 178 HB3 -0.16 0.14 0.05 -0.04 2.02 2.00 1th3D1 PRO 178 HG2 -0.01 0.02 -0.07 -0.04 2.03 1.92 1th3D1 PRO 178 HG3 -0.06 0.14 -0.01 -0.04 2.03 2.06 1th3D1 PRO 178 HD2 -0.02 0.08 0.27 -0.04 3.68 3.96 1th3D1 PRO 178 HD3 -0.04 0.25 0.06 -0.04 3.65 3.88 1th3D1 ASP 179 H 0.01 0.16 -0.21 -0.55 8.40 7.81 1th3D1 ASP 179 HA 0.04 0.03 0.53 -0.75 4.63 4.48 1th3D1 ASP 179 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 1th3D1 ASP 179 HB3 0.02 0.03 -0.02 -0.04 2.70 2.70 1th3D1 MET 180 H -0.03 0.14 -0.23 -0.55 8.47 7.80 1th3D1 MET 180 HA -0.03 0.04 0.55 -0.75 4.52 4.33 1th3D1 MET 180 HB2 -0.12 0.26 0.25 -0.04 2.15 2.49 1th3D1 MET 180 HB3 -0.14 0.01 0.09 -0.04 2.03 1.95 1th3D1 MET 180 HG2 -0.04 -0.03 0.01 -0.04 2.63 2.53 1th3D1 MET 180 HG3 -0.04 -0.17 0.03 -0.04 2.56 2.35 1th3D1 MET 180 HE3 -0.10 0.07 -0.16 -0.04 2.10 1.86 1th3D1 VAL 181 H -0.13 0.55 0.02 -0.55 8.24 8.13 1th3D1 VAL 181 HA -0.59 0.07 0.21 -0.75 4.13 3.06 1th3D1 VAL 181 HB -0.14 -0.04 0.14 -0.04 2.12 2.05 1th3D1 VAL 181 HG13 -1.20 -0.01 -0.18 -0.04 0.97 -0.46 1th3D1 VAL 181 HG23 -0.21 0.11 0.03 -0.04 0.95 0.84 1th3D1 TRP 182 H 0.13 0.53 -0.14 -0.55 7.97 7.94 1th3D1 TRP 182 HA 0.25 0.07 0.60 -0.75 4.62 4.79 1th3D1 TRP 182 HB2 0.04 0.15 0.11 -0.04 3.23 3.49 1th3D1 TRP 182 HB3 0.08 -0.05 -0.06 -0.04 3.23 3.17 1th3D1 TRP 182 HD1 0.17 0.11 0.05 -0.04 7.22 7.51 1th3D1 TRP 182 HE1 1.15 0.01 -0.22 -0.04 10.20 11.11 1th3D1 TRP 182 HE3 0.27 -0.07 -0.03 -0.04 7.59 7.73 1th3D1 TRP 182 HZ2 -0.07 0.05 -0.01 -0.04 7.44 7.36 1th3D1 TRP 182 HZ3 0.07 0.01 -0.10 -0.04 7.13 7.07 1th3D1 TRP 182 HH2 -0.27 0.03 -0.06 -0.04 7.19 6.85 1th3D1 ASP 183 H 0.13 0.46 -0.19 -0.55 8.40 8.25 1th3D1 ASP 183 HA 0.09 -0.03 0.42 -0.75 4.63 4.36 1th3D1 ASP 183 HB2 0.05 0.04 0.23 -0.04 2.71 2.98 1th3D1 ASP 183 HB3 0.09 0.07 0.18 -0.04 2.70 2.99 1th3D1 PHE 184 H 0.14 0.44 -0.34 -0.55 8.34 8.04 1th3D1 PHE 184 HA 0.02 0.02 0.36 -0.75 4.62 4.27 1th3D1 PHE 184 HB2 -0.10 0.02 0.08 -0.04 3.15 3.11 1th3D1 PHE 184 HB3 -0.24 0.15 0.13 -0.04 3.06 3.06 1th3D1 PHE 184 HD2 -0.08 0.02 -0.07 -0.04 7.28 7.11 1th3D1 PHE 184 HE2 0.02 -0.04 -0.07 -0.04 7.38 7.25 1th3D1 PHE 184 HZ 0.06 -0.04 -0.05 -0.04 7.32 7.25 1th3D1 TRP 185 H 0.14 0.48 -0.02 -0.55 7.97 8.03 1th3D1 TRP 185 HA -0.22 0.01 0.32 -0.75 4.62 3.98 1th3D1 TRP 185 HB2 -0.13 0.06 0.17 -0.04 3.23 3.28 1th3D1 TRP 185 HB3 -0.04 -0.03 -0.10 -0.04 3.23 3.03 1th3D1 TRP 185 HD1 -0.05 -0.02 -0.00 -0.04 7.22 7.10 1th3D1 TRP 185 HE1 -0.45 -0.07 -0.04 -0.04 10.20 9.60 1th3D1 TRP 185 HE3 -2.37 -0.03 -0.13 -0.04 7.59 5.01 1th3D1 TRP 185 HZ2 -0.30 -0.02 -0.06 -0.04 7.44 7.02 1th3D1 TRP 185 HZ3 -0.70 -0.00 -0.08 -0.04 7.13 6.30 1th3D1 TRP 185 HH2 0.01 0.03 -0.06 -0.04 7.19 7.13 1th3D1 SER 186 H 0.29 0.66 -0.30 -0.55 8.46 8.56 1th3D1 SER 186 HA 0.06 -0.00 0.27 -0.75 4.49 4.06 1th3D1 SER 186 HB2 0.07 -0.10 -0.15 -0.04 3.95 3.72 1th3D1 SER 186 HB3 0.22 0.14 0.07 -0.04 3.93 4.32 1th3D1 LEU 187 H 0.01 0.47 -0.23 -0.55 8.37 8.08 1th3D1 LEU 187 HA -0.01 -0.02 0.43 -0.75 4.35 3.99 1th3D1 LEU 187 HB2 -0.08 0.09 0.10 -0.04 1.64 1.71 1th3D1 LEU 187 HB3 -0.01 -0.12 0.15 -0.04 1.64 1.61 1th3D1 LEU 187 HG 0.06 0.62 0.23 -0.04 1.64 2.51 1th3D1 LEU 187 HD13 0.09 -0.06 -0.01 -0.04 0.93 0.91 1th3D1 LEU 187 HD23 0.07 -0.05 -0.02 -0.04 0.89 0.85 1th3D1 ARG 188 H -0.13 0.46 -0.77 -0.55 8.46 7.47 1th3D1 ARG 188 HA -0.12 0.12 0.94 -0.75 4.34 4.53 1th3D1 ARG 188 HB2 -0.37 0.04 0.16 -0.04 1.90 1.69 1th3D1 ARG 188 HB3 -0.19 -0.15 0.12 -0.04 1.80 1.54 1th3D1 ARG 188 HG2 -0.59 0.16 -0.27 -0.04 1.67 0.92 1th3D1 ARG 188 HG3 -0.62 -0.10 -0.08 -0.04 1.67 0.83 1th3D1 ARG 188 HD2 -0.12 0.49 -0.07 -0.04 3.22 3.48 1th3D1 ARG 188 HD3 -0.11 -0.05 -0.10 -0.04 3.22 2.91 1th3D1 PRO 189 HA -0.16 0.10 0.48 -0.51 4.44 4.35 1th3D1 PRO 189 HB2 -0.09 -0.05 0.04 -0.04 2.28 2.14 1th3D1 PRO 189 HB3 -0.13 0.04 0.16 -0.04 2.02 2.04 1th3D1 PRO 189 HG2 -0.06 -0.02 0.07 -0.04 2.03 1.97 1th3D1 PRO 189 HG3 -0.09 0.18 0.11 -0.04 2.03 2.18 1th3D1 PRO 189 HD2 -0.07 0.03 0.13 -0.04 3.68 3.74 1th3D1 PRO 189 HD3 -0.07 0.30 -0.39 -0.04 3.65 3.44 1th3D1 GLU 190 H -0.08 0.13 -0.42 -0.55 8.60 7.68 1th3D1 GLU 190 HA -0.08 -0.01 0.36 -0.75 4.29 3.81 1th3D1 GLU 190 HB2 -0.04 -0.04 0.06 -0.04 2.09 2.03 1th3D1 GLU 190 HB3 -0.04 0.07 0.09 -0.04 1.99 2.07 1th3D1 GLU 190 HG2 -0.05 0.33 -0.18 -0.04 2.34 2.39 1th3D1 GLU 190 HG3 -0.01 -0.24 -0.00 -0.04 2.34 2.05 1th3D1 SER 191 H -0.11 0.51 -0.43 -0.55 8.46 7.88 1th3D1 SER 191 HA -0.12 0.14 0.72 -0.75 4.49 4.48 1th3D1 SER 191 HB2 -0.14 -0.17 0.09 -0.04 3.95 3.69 1th3D1 SER 191 HB3 0.02 0.06 0.16 -0.04 3.93 4.13 1th3D1 LEU 192 H -0.18 0.64 -0.05 -0.55 8.37 8.24 1th3D1 LEU 192 HA -0.22 -0.02 0.29 -0.75 4.35 3.64 1th3D1 LEU 192 HB2 -0.13 0.17 0.19 -0.04 1.64 1.83 1th3D1 LEU 192 HB3 -0.11 -0.10 0.02 -0.04 1.64 1.41 1th3D1 LEU 192 HG -0.26 -0.01 0.22 -0.04 1.64 1.54 1th3D1 LEU 192 HD13 -0.18 -0.00 0.12 -0.04 0.93 0.82 1th3D1 LEU 192 HD23 -0.62 -0.04 -0.07 -0.04 0.89 0.12 1th3D1 HIS 193 H -0.05 0.25 -0.44 -0.55 8.41 7.62 1th3D1 HIS 193 HA -0.16 0.02 0.43 -0.75 4.63 4.16 1th3D1 HIS 193 HB2 -0.16 0.04 0.07 -0.04 3.26 3.18 1th3D1 HIS 193 HB3 -0.23 0.01 0.09 -0.04 3.20 3.03 1th3D1 HIS 193 HD2 -0.22 -0.03 0.03 -0.04 6.97 6.70 1th3D1 HIS 193 HE1 -0.04 -0.04 -0.11 -0.04 7.75 7.51 1th3D1 GLN 194 H -0.29 0.30 -0.03 -0.55 8.47 7.90 1th3D1 GLN 194 HA -0.50 0.02 0.33 -0.75 4.36 3.45 1th3D1 GLN 194 HB2 -0.62 0.01 -0.30 -0.04 2.15 1.20 1th3D1 GLN 194 HB3 -0.84 0.10 -0.23 -0.04 2.02 1.00 1th3D1 GLN 194 HG2 -1.74 -0.11 -0.17 -0.04 2.40 0.33 1th3D1 GLN 194 HG3 -1.63 0.03 -0.35 -0.04 2.39 0.41 1th3D1 GLN 194 HE21 -0.29 0.04 -0.09 -0.04 6.97 6.59 1th3D1 GLN 194 HE22 -0.35 0.01 -0.09 -0.04 7.69 7.23 1th3D1 VAL 195 H -0.31 0.56 -0.37 -0.55 8.24 7.56 1th3D1 VAL 195 HA -0.17 0.04 0.32 -0.75 4.13 3.57 1th3D1 VAL 195 HB -0.20 0.09 -0.11 -0.04 2.12 1.87 1th3D1 VAL 195 HG13 -0.28 -0.01 -0.12 -0.04 0.97 0.53 1th3D1 VAL 195 HG23 -0.92 0.08 -0.19 -0.04 0.95 -0.12 1th3D1 SER 196 H -0.06 0.39 -0.47 -0.55 8.46 7.77 1th3D1 SER 196 HA 0.30 0.04 0.39 -0.75 4.49 4.47 1th3D1 SER 196 HB2 -0.25 0.16 0.23 -0.04 3.95 4.06 1th3D1 SER 196 HB3 0.34 -0.09 -0.01 -0.04 3.93 4.12 1th3D1 PHE 197 H -0.28 0.45 -0.01 -0.55 8.34 7.95 1th3D1 PHE 197 HA 0.05 -0.03 0.26 -0.75 4.62 4.14 1th3D1 PHE 197 HB2 -0.64 -0.02 0.05 -0.04 3.15 2.50 1th3D1 PHE 197 HB3 -0.36 0.06 0.05 -0.04 3.06 2.77 1th3D1 PHE 197 HD2 -0.12 0.03 -0.35 -0.04 7.28 6.80 1th3D1 PHE 197 HE2 -0.03 0.06 -0.09 -0.04 7.38 7.28 1th3D1 PHE 197 HZ 0.04 0.18 -0.01 -0.04 7.32 7.49 1th3D1 LEU 198 H 0.10 0.42 -0.62 -0.55 8.37 7.72 1th3D1 LEU 198 HA 0.21 0.06 0.33 -0.75 4.35 4.18 1th3D1 LEU 198 HB2 0.05 0.02 0.02 -0.04 1.64 1.69 1th3D1 LEU 198 HB3 0.18 0.06 0.09 -0.04 1.64 1.93 1th3D1 LEU 198 HG -0.21 0.01 -0.31 -0.04 1.64 1.10 1th3D1 LEU 198 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.90 1th3D1 LEU 198 HD23 0.39 -0.02 -0.09 -0.04 0.89 1.14 1th3D1 PHE 199 H 0.46 0.52 -0.06 -0.55 8.34 8.71 1th3D1 PHE 199 HA 0.12 0.09 0.55 -0.75 4.62 4.62 1th3D1 PHE 199 HB2 0.16 0.10 0.14 -0.04 3.15 3.50 1th3D1 PHE 199 HB3 0.14 -0.06 0.17 -0.04 3.06 3.26 1th3D1 PHE 199 HD2 0.13 0.12 -0.20 -0.04 7.28 7.29 1th3D1 PHE 199 HE2 0.11 0.00 -0.02 -0.04 7.38 7.43 1th3D1 PHE 199 HZ 0.27 -0.04 -0.04 -0.04 7.32 7.47 1th3D1 SER 200 H 0.15 0.25 -1.00 -0.55 8.46 7.31 1th3D1 SER 200 HA 0.10 0.09 0.66 -0.75 4.49 4.59 1th3D1 SER 200 HB2 0.04 -0.14 0.09 -0.04 3.95 3.91 1th3D1 SER 200 HB3 0.22 0.20 -0.04 -0.04 3.93 4.28 1th3D1 ASP 201 H -0.01 0.12 0.12 -0.55 8.40 8.08 1th3D1 ASP 201 HA 0.01 0.08 0.30 -0.75 4.63 4.27 1th3D1 ASP 201 HB2 -0.04 0.02 0.01 -0.04 2.71 2.66 1th3D1 ASP 201 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 1th3D1 ARG 202 H -0.09 0.03 -0.70 -0.55 8.46 7.15 1th3D1 ARG 202 HA 0.01 0.10 0.49 -0.75 4.34 4.19 1th3D1 ARG 202 HB2 -0.50 0.15 -0.04 -0.04 1.90 1.46 1th3D1 ARG 202 HB3 -0.08 0.03 0.05 -0.04 1.80 1.76 1th3D1 ARG 202 HG2 -0.18 -0.13 -0.09 -0.04 1.67 1.22 1th3D1 ARG 202 HG3 -0.44 0.00 -0.03 -0.04 1.67 1.16 1th3D1 ARG 202 HD2 0.03 0.08 -0.04 -0.04 3.22 3.24 1th3D1 ARG 202 HD3 -0.02 -0.04 -0.14 -0.04 3.22 2.98 1th3D1 GLY 203 H 0.02 0.80 -0.19 -0.55 8.43 8.51 1th3D1 GLY 203 HA2 0.10 -0.04 0.44 -0.51 4.01 4.01 1th3D1 GLY 203 HA3 0.01 0.21 0.39 -0.51 4.01 4.11 1th3D1 ILE 204 H 0.04 0.15 -0.63 -0.55 8.25 7.27 1th3D1 ILE 204 HA 0.06 0.30 0.69 -0.75 4.18 4.47 1th3D1 ILE 204 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 1th3D1 ILE 204 HG12 0.01 0.16 -0.57 -0.04 1.49 1.05 1th3D1 ILE 204 HG13 0.01 -0.05 -0.41 -0.04 1.21 0.71 1th3D1 ILE 204 HG23 0.00 0.03 -0.29 -0.04 0.93 0.63 1th3D1 ILE 204 HD13 -0.00 -0.02 -0.23 -0.04 0.88 0.58 1th3D1 PRO 205 HA 0.08 -0.00 0.75 -0.51 4.44 4.76 1th3D1 PRO 205 HB2 0.15 0.17 -0.15 -0.04 2.28 2.41 1th3D1 PRO 205 HB3 0.15 -0.02 0.04 -0.04 2.02 2.15 1th3D1 PRO 205 HG2 0.16 0.02 -0.05 -0.04 2.03 2.12 1th3D1 PRO 205 HG3 0.19 0.03 0.00 -0.04 2.03 2.21 1th3D1 PRO 205 HD2 0.11 0.10 0.11 -0.04 3.68 3.96 1th3D1 PRO 205 HD3 0.13 0.27 -0.08 -0.04 3.65 3.93 1th3D1 ASP 206 H 0.06 0.70 0.43 -0.55 8.40 9.05 1th3D1 ASP 206 HA 0.08 -0.04 0.45 -0.75 4.63 4.36 1th3D1 ASP 206 HB2 -0.01 -0.05 -0.29 -0.04 2.71 2.32 1th3D1 ASP 206 HB3 -0.06 0.11 0.09 -0.04 2.70 2.81 1th3D1 GLY 207 H 0.11 0.25 0.09 -0.55 8.43 8.34 1th3D1 GLY 207 HA2 -0.19 -0.06 0.29 -0.51 4.01 3.54 1th3D1 GLY 207 HA3 -0.05 0.05 0.44 -0.51 4.01 3.94 1th3D1 HIS 208 H -0.43 0.10 0.11 -0.55 8.41 7.64 1th3D1 HIS 208 HA -0.22 0.23 0.53 -0.75 4.63 4.41 1th3D1 HIS 208 HB2 -1.04 0.01 -0.02 -0.04 3.26 2.17 1th3D1 HIS 208 HB3 -2.41 0.10 0.02 -0.04 3.20 0.87 1th3D1 HIS 208 HD2 -0.10 0.05 -0.10 -0.04 6.97 6.78 1th3D1 HIS 208 HE1 0.07 0.06 -0.17 -0.04 7.75 7.67 1th3D1 ARG 209 H -0.02 0.00 -0.08 -0.55 8.46 7.81 1th3D1 ARG 209 HA 0.08 0.12 0.40 -0.75 4.34 4.18 1th3D1 ARG 209 HB2 0.02 0.02 0.02 -0.04 1.90 1.92 1th3D1 ARG 209 HB3 -0.26 0.01 0.10 -0.04 1.80 1.61 1th3D1 ARG 209 HG2 0.01 0.04 0.05 -0.04 1.67 1.72 1th3D1 ARG 209 HG3 -0.01 -0.14 0.02 -0.04 1.67 1.51 1th3D1 ARG 209 HD2 -0.04 0.10 0.03 -0.04 3.22 3.27 1th3D1 ARG 209 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1th3D1 HIS 210 H 0.18 0.17 -0.67 -0.55 8.41 7.55 1th3D1 HIS 210 HA 0.04 0.21 0.90 -0.75 4.63 5.02 1th3D1 HIS 210 HB2 0.04 0.24 0.15 -0.04 3.26 3.65 1th3D1 HIS 210 HB3 0.05 -0.34 0.38 -0.04 3.20 3.25 1th3D1 HIS 210 HD2 -0.00 0.19 -0.05 -0.04 6.97 7.07 1th3D1 HIS 210 HE1 -0.04 -0.06 -0.05 -0.04 7.75 7.56 1th3D1 MET 211 H 0.36 0.41 -0.29 -0.55 8.47 8.41 1th3D1 MET 211 HA 0.26 0.01 0.68 -0.75 4.52 4.72 1th3D1 MET 211 HB2 0.30 -0.00 0.10 -0.04 2.15 2.51 1th3D1 MET 211 HB3 0.24 0.03 -0.18 -0.04 2.03 2.08 1th3D1 MET 211 HG2 0.26 0.03 -0.09 -0.04 2.63 2.78 1th3D1 MET 211 HG3 0.45 0.07 -0.23 -0.04 2.56 2.81 1th3D1 MET 211 HE3 0.26 0.00 -0.14 -0.04 2.10 2.18 1th3D1 ASP 212 H 0.31 0.10 0.15 -0.55 8.40 8.41 1th3D1 ASP 212 HA 0.32 0.15 0.72 -0.75 4.63 5.07 1th3D1 ASP 212 HB2 0.25 0.07 0.04 -0.04 2.71 3.03 1th3D1 ASP 212 HB3 -0.37 0.02 -0.03 -0.04 2.70 2.28 1th3D1 GLY 213 H -0.58 0.47 0.19 -0.55 8.43 7.96 1th3D1 GLY 213 HA2 -0.46 0.29 0.87 -0.51 4.01 4.20 1th3D1 GLY 213 HA3 -1.95 0.04 0.25 -0.51 4.01 1.83 1th3D1 TYR 214 H -0.22 0.92 0.19 -0.55 8.29 8.63 1th3D1 TYR 214 HA -0.39 0.16 0.95 -0.75 4.56 4.53 1th3D1 TYR 214 HB2 -0.22 0.30 -0.24 -0.04 3.06 2.86 1th3D1 TYR 214 HB3 -0.27 -0.11 0.04 -0.04 2.98 2.60 1th3D1 TYR 214 HD2 -0.15 0.05 -0.40 -0.04 7.15 6.61 1th3D1 TYR 214 HE2 0.25 0.08 -0.11 -0.04 6.85 7.03 1th3D1 GLY 215 H 0.05 0.44 0.17 -0.55 8.43 8.55 1th3D1 GLY 215 HA2 0.09 0.12 0.46 -0.51 4.01 4.17 1th3D1 GLY 215 HA3 0.31 -0.03 0.31 -0.51 4.01 4.09 1th3D1 SER 216 H -0.11 -0.00 -0.25 -0.55 8.46 7.55 1th3D1 SER 216 HA -0.27 0.19 0.46 -0.75 4.49 4.11 1th3D1 SER 216 HB2 -0.48 0.10 0.03 -0.04 3.95 3.55 1th3D1 SER 216 HB3 -0.44 -0.06 -0.05 -0.04 3.93 3.34 1th3D1 HIS 217 H -0.57 0.44 0.42 -0.55 8.41 8.15 1th3D1 HIS 217 HA -0.33 -0.02 0.39 -0.75 4.63 3.91 1th3D1 HIS 217 HB2 -0.91 0.08 0.04 -0.04 3.26 2.43 1th3D1 HIS 217 HB3 -0.54 -0.03 0.17 -0.04 3.20 2.75 1th3D1 HIS 217 HD2 -0.05 0.11 0.10 -0.04 6.97 7.09 1th3D1 HIS 217 HE1 -0.16 -0.12 -0.06 -0.04 7.75 7.36 1th3D1 THR 218 H -0.26 -0.02 0.23 -0.55 8.28 7.69 1th3D1 THR 218 HA -0.52 0.18 0.68 -0.75 4.39 3.97 1th3D1 THR 218 HB 0.03 -0.21 0.16 -0.04 4.32 4.26 1th3D1 THR 218 HG23 0.16 0.02 -0.04 -0.04 1.22 1.31 1th3D1 PHE 219 H 0.03 0.85 0.42 -0.55 8.34 9.09 1th3D1 PHE 219 HA 0.11 0.17 0.97 -0.75 4.62 5.12 1th3D1 PHE 219 HB2 0.10 0.00 -0.00 -0.04 3.15 3.21 1th3D1 PHE 219 HB3 0.22 -0.08 0.22 -0.04 3.06 3.38 1th3D1 PHE 219 HD2 0.32 -0.03 -0.04 -0.04 7.28 7.49 1th3D1 PHE 219 HE2 0.14 -0.05 -0.03 -0.04 7.38 7.41 1th3D1 PHE 219 HZ 0.12 0.00 0.01 -0.04 7.32 7.42 1th3D1 LYS 220 H 0.38 0.36 0.31 -0.55 8.42 8.91 1th3D1 LYS 220 HA 0.25 0.34 1.05 -0.75 4.32 5.20 1th3D1 LYS 220 HB2 0.33 0.03 -0.22 -0.04 1.87 1.97 1th3D1 LYS 220 HB3 0.23 0.04 -0.00 -0.04 1.79 2.01 1th3D1 LYS 220 HG2 0.13 -0.02 -0.31 -0.04 1.46 1.22 1th3D1 LYS 220 HG3 0.17 -0.07 -0.05 -0.04 1.46 1.47 1th3D1 LYS 220 HD2 0.22 -0.03 -0.11 -0.04 1.69 1.73 1th3D1 LYS 220 HD3 0.33 -0.05 -0.13 -0.04 1.68 1.78 1th3D1 LYS 220 HE2 0.42 -0.10 -0.10 -0.04 2.99 3.18 1th3D1 LYS 220 HE3 0.31 0.21 -0.07 -0.04 2.99 3.41 1th3D1 LEU 221 H 0.09 0.59 0.41 -0.55 8.37 8.92 1th3D1 LEU 221 HA 0.07 0.40 1.10 -0.75 4.35 5.17 1th3D1 LEU 221 HB2 0.06 -0.07 -0.05 -0.04 1.64 1.55 1th3D1 LEU 221 HB3 0.10 -0.03 -0.36 -0.04 1.64 1.31 1th3D1 LEU 221 HG 0.05 -0.07 -0.46 -0.04 1.64 1.12 1th3D1 LEU 221 HD13 -0.04 -0.03 -0.22 -0.04 0.93 0.60 1th3D1 LEU 221 HD23 0.12 0.09 -0.05 -0.04 0.89 1.01 1th3D1 VAL 222 H 0.03 0.52 0.34 -0.55 8.24 8.58 1th3D1 VAL 222 HA -0.04 0.32 0.99 -0.75 4.13 4.64 1th3D1 VAL 222 HB 0.01 -0.08 0.09 -0.04 2.12 2.11 1th3D1 VAL 222 HG13 -0.02 0.05 -0.23 -0.04 0.97 0.74 1th3D1 VAL 222 HG23 -0.01 -0.03 -0.24 -0.04 0.95 0.63 1th3D1 ASN 223 H -0.01 0.55 0.26 -0.55 8.53 8.79 1th3D1 ASN 223 HA 0.02 0.08 0.48 -0.75 4.76 4.59 1th3D1 ASN 223 HB2 0.00 -0.14 0.07 -0.04 2.88 2.77 1th3D1 ASN 223 HB3 0.03 0.27 -0.20 -0.04 2.79 2.84 1th3D1 ASN 223 HD21 -0.01 -0.15 0.08 -0.04 7.03 6.91 1th3D1 ASN 223 HD22 0.02 0.27 0.06 -0.04 7.74 8.04 1th3D1 ALA 224 H 0.00 0.21 0.09 -0.55 8.40 8.16 1th3D1 ALA 224 HA -0.00 0.17 0.43 -0.75 4.34 4.18 1th3D1 ALA 224 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1th3D1 ASP 225 H -0.01 0.06 -0.09 -0.55 8.40 7.81 1th3D1 ASP 225 HA -0.01 0.14 0.46 -0.75 4.63 4.47 1th3D1 ASP 225 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.65 1th3D1 ASP 225 HB3 -0.01 0.03 0.05 -0.04 2.70 2.74 1th3D1 GLY 226 H -0.01 0.14 -0.63 -0.55 8.43 7.39 1th3D1 GLY 226 HA2 0.01 0.13 0.19 -0.51 4.01 3.83 1th3D1 GLY 226 HA3 0.02 0.17 0.71 -0.51 4.01 4.39 1th3D1 GLU 227 H -0.03 -0.08 -0.05 -0.55 8.60 7.88 1th3D1 GLU 227 HA -0.12 0.12 0.73 -0.75 4.29 4.26 1th3D1 GLU 227 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.00 1th3D1 GLU 227 HB3 -0.02 0.01 0.09 -0.04 1.99 2.04 1th3D1 GLU 227 HG2 -0.03 0.11 -0.02 -0.04 2.34 2.35 1th3D1 GLU 227 HG3 -0.09 -0.01 0.11 -0.04 2.34 2.31 1th3D1 ALA 228 H -0.31 0.10 0.25 -0.55 8.40 7.89 1th3D1 ALA 228 HA -0.08 0.62 1.29 -0.75 4.34 5.42 1th3D1 ALA 228 HB3 -0.48 -0.03 -0.01 -0.04 1.41 0.86 1th3D1 VAL 229 H 0.06 0.42 0.43 -0.55 8.24 8.60 1th3D1 VAL 229 HA 0.11 -0.00 0.82 -0.75 4.13 4.30 1th3D1 VAL 229 HB -0.03 0.05 0.05 -0.04 2.12 2.15 1th3D1 VAL 229 HG13 0.11 -0.03 -0.22 -0.04 0.97 0.79 1th3D1 VAL 229 HG23 0.00 0.04 -0.09 -0.04 0.95 0.86 1th3D1 TYR 230 H -0.13 0.67 0.42 -0.55 8.29 8.71 1th3D1 TYR 230 HA 0.09 0.48 0.95 -0.75 4.56 5.32 1th3D1 TYR 230 HB2 -0.07 -0.07 0.09 -0.04 3.06 2.97 1th3D1 TYR 230 HB3 0.36 0.03 0.05 -0.04 2.98 3.37 1th3D1 TYR 230 HD2 -0.10 0.19 -0.04 -0.04 7.15 7.17 1th3D1 TYR 230 HE2 -0.09 0.02 -0.04 -0.04 6.85 6.69 1th3D1 CYS 231 H 0.31 0.32 0.13 -0.55 8.50 8.71 1th3D1 CYS 231 HA 0.48 0.55 0.92 -0.75 4.58 5.77 1th3D1 CYS 231 HB2 -0.06 -0.02 -0.14 -0.04 2.97 2.71 1th3D1 CYS 231 HB3 0.00 -0.03 -0.48 -0.04 2.97 2.42 1th3D1 LYS 232 H 0.01 0.24 0.33 -0.55 8.42 8.45 1th3D1 LYS 232 HA -0.26 0.29 0.86 -0.75 4.32 4.45 1th3D1 LYS 232 HB2 -0.10 -0.11 0.12 -0.04 1.87 1.74 1th3D1 LYS 232 HB3 -0.34 0.07 -0.00 -0.04 1.79 1.47 1th3D1 LYS 232 HG2 -2.17 -0.07 -0.28 -0.04 1.46 -1.11 1th3D1 LYS 232 HG3 -1.48 -0.06 -0.05 -0.04 1.46 -0.17 1th3D1 LYS 232 HD2 -0.61 -0.01 -0.02 -0.04 1.69 1.00 1th3D1 LYS 232 HD3 -0.61 0.29 -0.02 -0.04 1.68 1.30 1th3D1 LYS 232 HE2 -0.65 0.21 -0.18 -0.04 2.99 2.34 1th3D1 LYS 232 HE3 -1.12 -0.16 -0.11 -0.04 2.99 1.56 1th3D1 PHE 233 H 0.17 0.20 0.15 -0.55 8.34 8.31 1th3D1 PHE 233 HA 0.18 0.29 1.03 -0.75 4.62 5.36 1th3D1 PHE 233 HB2 0.18 -0.08 0.11 -0.04 3.15 3.31 1th3D1 PHE 233 HB3 0.18 0.07 -0.04 -0.04 3.06 3.23 1th3D1 PHE 233 HD2 0.35 0.05 -0.06 -0.04 7.28 7.58 1th3D1 PHE 233 HE2 0.20 0.00 -0.13 -0.04 7.38 7.41 1th3D1 PHE 233 HZ 0.25 0.01 -0.13 -0.04 7.32 7.41 1th3D1 HIS 234 H 0.45 0.80 0.27 -0.55 8.41 9.38 1th3D1 HIS 234 HA -0.04 0.21 0.85 -0.75 4.63 4.89 1th3D1 HIS 234 HB2 0.22 -0.11 -0.08 -0.04 3.26 3.25 1th3D1 HIS 234 HB3 0.04 -0.01 -0.07 -0.04 3.20 3.12 1th3D1 HIS 234 HD2 0.11 -0.04 -0.45 -0.04 6.97 6.55 1th3D1 HIS 234 HE1 0.36 -0.03 -0.07 -0.04 7.75 7.96 1th3D1 TYR 235 H -0.36 0.76 0.19 -0.55 8.29 8.32 1th3D1 TYR 235 HA 0.21 0.50 1.16 -0.75 4.56 5.67 1th3D1 TYR 235 HB2 -0.09 0.00 -0.03 -0.04 3.06 2.90 1th3D1 TYR 235 HB3 0.02 -0.03 -0.09 -0.04 2.98 2.84 1th3D1 TYR 235 HD2 -0.75 -0.10 -0.30 -0.04 7.15 5.96 1th3D1 TYR 235 HE2 -1.02 -0.00 -0.28 -0.04 6.85 5.51 1th3D1 LYS 236 H 0.39 0.24 0.09 -0.55 8.42 8.59 1th3D1 LYS 236 HA 0.17 -0.00 0.55 -0.75 4.32 4.28 1th3D1 LYS 236 HB2 0.26 -0.02 0.01 -0.04 1.87 2.09 1th3D1 LYS 236 HB3 0.13 0.01 0.07 -0.04 1.79 1.97 1th3D1 LYS 236 HG2 0.17 -0.01 -0.04 -0.04 1.46 1.54 1th3D1 LYS 236 HG3 -0.11 0.01 -0.04 -0.04 1.46 1.28 1th3D1 LYS 236 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 1th3D1 LYS 236 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.53 1th3D1 LYS 236 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 1th3D1 LYS 236 HE3 0.12 -0.00 -0.03 -0.04 2.99 3.04 1th3D1 THR 237 H 0.22 0.05 0.10 -0.55 8.28 8.10 1th3D1 THR 237 HA -0.43 0.30 0.79 -0.75 4.39 4.30 1th3D1 THR 237 HB 0.30 0.39 -0.10 -0.04 4.32 4.88 1th3D1 THR 237 HG23 0.10 -0.06 -0.29 -0.04 1.22 0.93 1th3D1 ASP 238 H -0.46 0.71 0.38 -0.55 8.40 8.48 1th3D1 ASP 238 HA -0.05 0.11 0.68 -0.75 4.63 4.61 1th3D1 ASP 238 HB2 -0.19 0.04 0.00 -0.04 2.71 2.53 1th3D1 ASP 238 HB3 -0.06 -0.01 0.06 -0.04 2.70 2.64 1th3D1 GLN 239 H -0.37 0.14 0.02 -0.55 8.47 7.72 1th3D1 GLN 239 HA -0.18 0.11 0.61 -0.75 4.36 4.14 1th3D1 GLN 239 HB2 -0.65 0.37 0.14 -0.04 2.15 1.96 1th3D1 GLN 239 HB3 -0.96 -0.04 0.07 -0.04 2.02 1.05 1th3D1 GLN 239 HG2 -0.45 -0.04 0.06 -0.04 2.40 1.94 1th3D1 GLN 239 HG3 -0.28 0.02 0.03 -0.04 2.39 2.12 1th3D1 GLN 239 HE21 -0.42 -0.03 0.15 -0.04 6.97 6.64 1th3D1 GLN 239 HE22 -0.26 0.12 -0.35 -0.04 7.69 7.17 1th3D1 GLY 240 H -0.08 0.03 -0.65 -0.55 8.43 7.19 1th3D1 GLY 240 HA2 0.04 -0.04 0.24 -0.51 4.01 3.74 1th3D1 GLY 240 HA3 0.06 0.13 0.36 -0.51 4.01 4.05 1th3D1 ILE 241 H 0.08 0.06 0.05 -0.55 8.25 7.89 1th3D1 ILE 241 HA 0.15 0.24 0.39 -0.75 4.18 4.20 1th3D1 ILE 241 HB 0.07 -0.05 0.18 -0.04 1.89 2.05 1th3D1 ILE 241 HG12 0.11 -0.06 0.02 -0.04 1.49 1.51 1th3D1 ILE 241 HG13 0.11 -0.02 0.02 -0.04 1.21 1.29 1th3D1 ILE 241 HG23 0.08 0.00 -0.15 -0.04 0.93 0.82 1th3D1 ILE 241 HD13 0.18 0.03 -0.05 -0.04 0.88 1.00 1th3D1 LYS 242 H 0.19 0.55 0.34 -0.55 8.42 8.94 1th3D1 LYS 242 HA 0.03 0.07 0.97 -0.75 4.32 4.64 1th3D1 LYS 242 HB2 0.01 0.07 -0.11 -0.04 1.87 1.80 1th3D1 LYS 242 HB3 -0.17 0.02 0.16 -0.04 1.79 1.77 1th3D1 LYS 242 HG2 -0.07 0.04 -0.08 -0.04 1.46 1.30 1th3D1 LYS 242 HG3 -0.04 -0.04 0.08 -0.04 1.46 1.43 1th3D1 LYS 242 HD2 -0.10 -0.07 -0.01 -0.04 1.69 1.48 1th3D1 LYS 242 HD3 -0.17 0.04 -0.02 -0.04 1.68 1.50 1th3D1 LYS 242 HE2 -0.68 0.09 -0.00 -0.04 2.99 2.36 1th3D1 LYS 242 HE3 -0.17 -0.05 -0.05 -0.04 2.99 2.67 1th3D1 ASN 243 H 0.01 0.12 0.15 -0.55 8.53 8.27 1th3D1 ASN 243 HA 0.04 -0.01 1.08 -0.75 4.76 5.12 1th3D1 ASN 243 HB2 0.01 -0.14 0.01 -0.04 2.88 2.71 1th3D1 ASN 243 HB3 0.02 0.34 0.16 -0.04 2.79 3.27 1th3D1 ASN 243 HD21 0.02 -0.03 -0.21 -0.04 7.03 6.77 1th3D1 ASN 243 HD22 0.00 -0.07 -0.14 -0.04 7.74 7.48 1th3D1 LEU 244 H 0.01 0.91 0.30 -0.55 8.37 9.04 1th3D1 LEU 244 HA -0.03 0.08 0.88 -0.75 4.35 4.53 1th3D1 LEU 244 HB2 -0.04 0.16 -0.08 -0.04 1.64 1.64 1th3D1 LEU 244 HB3 -0.08 -0.10 -0.08 -0.04 1.64 1.35 1th3D1 LEU 244 HG -0.02 -0.02 -0.31 -0.04 1.64 1.24 1th3D1 LEU 244 HD13 -0.14 0.02 -0.15 -0.04 0.93 0.63 1th3D1 LEU 244 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.68 1th3D1 SER 245 H -0.03 0.07 0.16 -0.55 8.46 8.11 1th3D1 SER 245 HA -0.00 0.22 0.58 -0.75 4.49 4.52 1th3D1 SER 245 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.03 1th3D1 SER 245 HB3 -0.01 0.13 0.12 -0.04 3.93 4.13 1th3D1 VAL 246 H 0.01 0.20 0.17 -0.55 8.24 8.07 1th3D1 VAL 246 HA 0.01 0.17 0.36 -0.75 4.13 3.92 1th3D1 VAL 246 HB 0.04 0.08 0.05 -0.04 2.12 2.25 1th3D1 VAL 246 HG13 0.05 0.03 0.06 -0.04 0.97 1.06 1th3D1 VAL 246 HG23 0.04 0.00 0.00 -0.04 0.95 0.95 1th3D1 GLU 247 H 0.00 0.06 -0.17 -0.55 8.60 7.94 1th3D1 GLU 247 HA 0.01 0.17 0.50 -0.75 4.29 4.21 1th3D1 GLU 247 HB2 -0.00 -0.06 0.09 -0.04 2.09 2.08 1th3D1 GLU 247 HB3 -0.00 0.05 -0.07 -0.04 1.99 1.93 1th3D1 GLU 247 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1th3D1 GLU 247 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 1th3D1 ASP 248 H -0.03 0.06 -0.20 -0.55 8.40 7.67 1th3D1 ASP 248 HA -0.07 0.11 0.53 -0.75 4.63 4.44 1th3D1 ASP 248 HB2 -0.06 -0.08 0.15 -0.04 2.71 2.68 1th3D1 ASP 248 HB3 -0.11 0.07 -0.01 -0.04 2.70 2.62 1th3D1 ALA 249 H -0.06 0.68 -0.10 -0.55 8.40 8.37 1th3D1 ALA 249 HA -0.15 0.00 0.43 -0.75 4.34 3.87 1th3D1 ALA 249 HB3 -0.05 0.06 -0.08 -0.04 1.41 1.30 1th3D1 ALA 250 H -0.04 0.37 -0.27 -0.55 8.40 7.91 1th3D1 ALA 250 HA -0.02 0.08 0.42 -0.75 4.34 4.06 1th3D1 ALA 250 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1th3D1 ARG 251 H -0.09 0.26 -0.45 -0.55 8.46 7.62 1th3D1 ARG 251 HA -0.24 0.05 0.52 -0.75 4.34 3.92 1th3D1 ARG 251 HB2 -0.08 0.26 0.27 -0.04 1.90 2.31 1th3D1 ARG 251 HB3 -0.16 -0.00 0.16 -0.04 1.80 1.76 1th3D1 ARG 251 HG2 -0.10 -0.05 -0.01 -0.04 1.67 1.47 1th3D1 ARG 251 HG3 0.02 0.00 0.05 -0.04 1.67 1.71 1th3D1 ARG 251 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1th3D1 ARG 251 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.14 1th3D1 LEU 252 H -0.21 0.63 0.02 -0.55 8.37 8.26 1th3D1 LEU 252 HA -0.20 -0.09 0.34 -0.75 4.35 3.64 1th3D1 LEU 252 HB2 -0.28 0.15 0.13 -0.04 1.64 1.60 1th3D1 LEU 252 HB3 -0.30 -0.04 0.07 -0.04 1.64 1.32 1th3D1 LEU 252 HG -0.25 0.11 0.15 -0.04 1.64 1.60 1th3D1 LEU 252 HD13 -0.87 -0.02 -0.04 -0.04 0.93 -0.05 1th3D1 LEU 252 HD23 -0.16 -0.03 0.02 -0.04 0.89 0.68 1th3D1 ALA 253 H -0.17 0.28 -0.87 -0.55 8.40 7.10 1th3D1 ALA 253 HA -0.04 -0.11 0.28 -0.75 4.34 3.71 1th3D1 ALA 253 HB3 -0.02 0.09 0.06 -0.04 1.41 1.50 1th3D1 HIS 254 H -0.36 0.40 -0.10 -0.55 8.41 7.80 1th3D1 HIS 254 HA 0.00 0.16 0.82 -0.75 4.63 4.86 1th3D1 HIS 254 HB2 0.00 -0.04 0.04 -0.04 3.26 3.23 1th3D1 HIS 254 HB3 -0.00 -0.03 0.05 -0.04 3.20 3.18 1th3D1 HIS 254 HD2 -0.00 0.04 0.12 -0.04 6.97 7.08 1th3D1 HIS 254 HE1 -0.00 -0.07 0.01 -0.04 7.75 7.65 1th3D1 GLU 255 H -0.62 0.58 0.08 -0.55 8.60 8.10 1th3D1 GLU 255 HA 0.12 0.02 0.40 -0.75 4.29 4.08 1th3D1 GLU 255 HB2 -0.25 0.06 -0.08 -0.04 2.09 1.78 1th3D1 GLU 255 HB3 -0.06 -0.02 -0.07 -0.04 1.99 1.79 1th3D1 GLU 255 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1th3D1 GLU 255 HG3 0.09 0.01 0.04 -0.04 2.34 2.44 1th3D1 ASP 256 H -0.07 0.44 -0.22 -0.55 8.40 8.00 1th3D1 ASP 256 HA 0.03 0.20 0.61 -0.75 4.63 4.72 1th3D1 ASP 256 HB2 0.05 0.08 -0.16 -0.04 2.71 2.64 1th3D1 ASP 256 HB3 0.10 -0.07 0.15 -0.04 2.70 2.84 1th3D1 PRO 257 HA 0.02 -0.01 0.54 -0.51 4.44 4.48 1th3D1 PRO 257 HB2 0.02 0.12 0.01 -0.04 2.28 2.39 1th3D1 PRO 257 HB3 0.02 0.14 0.18 -0.04 2.02 2.32 1th3D1 PRO 257 HG2 0.02 -0.05 0.05 -0.04 2.03 2.01 1th3D1 PRO 257 HG3 0.02 0.06 0.08 -0.04 2.03 2.16 1th3D1 PRO 257 HD2 0.03 0.08 0.05 -0.04 3.68 3.80 1th3D1 PRO 257 HD3 0.03 0.34 -0.10 -0.04 3.65 3.87 1th3D1 ASP 258 H 0.04 0.13 -0.51 -0.55 8.40 7.51 1th3D1 ASP 258 HA 0.05 0.23 0.91 -0.75 4.63 5.07 1th3D1 ASP 258 HB2 -0.00 0.01 0.03 -0.04 2.71 2.71 1th3D1 ASP 258 HB3 -0.00 -0.06 0.15 -0.04 2.70 2.74 1th3D1 TYR 259 H 0.15 0.50 -0.24 -0.55 8.29 8.15 1th3D1 TYR 259 HA -0.02 0.03 0.34 -0.75 4.56 4.16 1th3D1 TYR 259 HB2 -0.04 0.27 0.18 -0.04 3.06 3.43 1th3D1 TYR 259 HB3 -0.04 -0.07 0.08 -0.04 2.98 2.91 1th3D1 TYR 259 HD2 -0.05 -0.00 -0.08 -0.04 7.15 6.98 1th3D1 TYR 259 HE2 -0.05 -0.00 -0.09 -0.04 6.85 6.67 1th3D1 GLY 260 H 0.08 0.16 -0.21 -0.55 8.43 7.91 1th3D1 GLY 260 HA2 -0.31 0.02 0.45 -0.51 4.01 3.66 1th3D1 GLY 260 HA3 -0.27 0.14 0.24 -0.51 4.01 3.61 1th3D1 LEU 261 H 0.04 0.15 -0.20 -0.55 8.37 7.81 1th3D1 LEU 261 HA 0.16 0.06 0.39 -0.75 4.35 4.21 1th3D1 LEU 261 HB2 0.06 -0.03 0.11 -0.04 1.64 1.73 1th3D1 LEU 261 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 1th3D1 LEU 261 HG 0.16 0.03 -0.09 -0.04 1.64 1.71 1th3D1 LEU 261 HD13 -0.08 0.02 0.03 -0.04 0.93 0.86 1th3D1 LEU 261 HD23 0.15 -0.01 0.12 -0.04 0.89 1.12 1th3D1 ARG 262 H -0.04 0.40 -0.31 -0.55 8.46 7.96 1th3D1 ARG 262 HA 0.04 0.08 0.60 -0.75 4.34 4.31 1th3D1 ARG 262 HB2 -0.02 0.02 0.00 -0.04 1.90 1.86 1th3D1 ARG 262 HB3 -0.08 0.08 0.09 -0.04 1.80 1.86 1th3D1 ARG 262 HG2 -0.03 0.00 -0.31 -0.04 1.67 1.29 1th3D1 ARG 262 HG3 0.01 -0.08 -0.01 -0.04 1.67 1.55 1th3D1 ARG 262 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.13 1th3D1 ARG 262 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.09 1th3D1 ASP 263 H -0.24 0.72 0.11 -0.55 8.40 8.45 1th3D1 ASP 263 HA -0.14 0.00 0.37 -0.75 4.63 4.10 1th3D1 ASP 263 HB2 -0.52 -0.01 0.11 -0.04 2.71 2.25 1th3D1 ASP 263 HB3 -0.38 0.03 0.23 -0.04 2.70 2.54 1th3D1 LEU 264 H -0.04 0.46 -0.32 -0.55 8.37 7.93 1th3D1 LEU 264 HA 0.04 0.03 0.42 -0.75 4.35 4.09 1th3D1 LEU 264 HB2 0.07 -0.08 0.09 -0.04 1.64 1.68 1th3D1 LEU 264 HB3 0.15 0.09 0.06 -0.04 1.64 1.90 1th3D1 LEU 264 HG 0.18 0.05 -0.24 -0.04 1.64 1.58 1th3D1 LEU 264 HD13 0.16 -0.02 -0.02 -0.04 0.93 1.01 1th3D1 LEU 264 HD23 0.33 -0.02 -0.19 -0.04 0.89 0.97 1th3D1 PHE 265 H 0.22 0.32 -0.20 -0.55 8.34 8.12 1th3D1 PHE 265 HA 0.08 0.07 0.39 -0.75 4.62 4.40 1th3D1 PHE 265 HB2 0.05 0.18 0.24 -0.04 3.15 3.58 1th3D1 PHE 265 HB3 0.03 -0.08 0.19 -0.04 3.06 3.16 1th3D1 PHE 265 HD2 0.07 -0.06 -0.05 -0.04 7.28 7.20 1th3D1 PHE 265 HE2 0.09 0.08 -0.13 -0.04 7.38 7.38 1th3D1 PHE 265 HZ 0.10 0.04 -0.04 -0.04 7.32 7.38 1th3D1 ASN 266 H 0.17 0.61 -0.06 -0.55 8.53 8.70 1th3D1 ASN 266 HA 0.06 -0.05 0.38 -0.75 4.76 4.39 1th3D1 ASN 266 HB2 0.03 0.16 0.13 -0.04 2.88 3.16 1th3D1 ASN 266 HB3 0.03 0.02 -0.01 -0.04 2.79 2.79 1th3D1 ASN 266 HD21 0.05 -0.14 0.01 -0.04 7.03 6.92 1th3D1 ASN 266 HD22 0.02 0.08 -0.05 -0.04 7.74 7.75 1th3D1 ALA 267 H 0.01 0.51 -0.13 -0.55 8.40 8.24 1th3D1 ALA 267 HA -0.02 -0.00 0.35 -0.75 4.34 3.90 1th3D1 ALA 267 HB3 0.00 0.08 0.11 -0.04 1.41 1.56 1th3D1 ILE 268 H 0.02 0.44 -0.16 -0.55 8.25 8.00 1th3D1 ILE 268 HA 0.22 -0.02 0.16 -0.75 4.18 3.78 1th3D1 ILE 268 HB -0.05 0.10 0.02 -0.04 1.89 1.92 1th3D1 ILE 268 HG12 0.18 0.13 0.00 -0.04 1.49 1.77 1th3D1 ILE 268 HG13 0.10 0.01 0.06 -0.04 1.21 1.34 1th3D1 ILE 268 HG23 0.09 -0.03 -0.41 -0.04 0.93 0.53 1th3D1 ILE 268 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.80 1th3D1 ALA 269 H -0.15 0.57 -0.25 -0.55 8.40 8.02 1th3D1 ALA 269 HA -0.08 -0.01 0.38 -0.75 4.34 3.88 1th3D1 ALA 269 HB3 -0.19 -0.02 0.06 -0.04 1.41 1.23 1th3D1 THR 270 H -0.05 0.53 -0.61 -0.55 8.28 7.60 1th3D1 THR 270 HA -0.03 0.12 0.90 -0.75 4.39 4.63 1th3D1 THR 270 HB -0.04 -0.07 0.16 -0.04 4.32 4.33 1th3D1 THR 270 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 1th3D1 GLY 271 H -0.07 0.28 -0.18 -0.55 8.43 7.91 1th3D1 GLY 271 HA2 -0.88 0.03 0.35 -0.51 4.01 3.00 1th3D1 GLY 271 HA3 -0.31 -0.04 0.34 -0.51 4.01 3.49 1th3D1 ASN 272 H -0.27 0.40 -0.75 -0.55 8.53 7.37 1th3D1 ASN 272 HA -0.23 0.11 0.79 -0.75 4.76 4.67 1th3D1 ASN 272 HB2 -0.11 0.10 0.09 -0.04 2.88 2.91 1th3D1 ASN 272 HB3 -0.09 0.05 0.16 -0.04 2.79 2.88 1th3D1 ASN 272 HD21 -0.03 -0.04 0.02 -0.04 7.03 6.94 1th3D1 ASN 272 HD22 -0.03 -0.08 0.08 -0.04 7.74 7.67 1th3D1 TYR 273 H -0.86 0.12 -0.48 -0.55 8.29 6.52 1th3D1 TYR 273 HA -0.01 0.09 0.35 -0.75 4.56 4.23 1th3D1 TYR 273 HB2 -0.02 -0.08 -0.01 -0.04 3.06 2.90 1th3D1 TYR 273 HB3 -0.01 0.15 -0.06 -0.04 2.98 3.01 1th3D1 TYR 273 HD2 0.00 0.00 0.01 -0.04 7.15 7.12 1th3D1 TYR 273 HE2 0.01 0.10 0.08 -0.04 6.85 7.00 1th3D1 PRO 274 HA -0.23 0.07 0.56 -0.51 4.44 4.34 1th3D1 PRO 274 HB2 -0.53 0.04 0.09 -0.04 2.28 1.84 1th3D1 PRO 274 HB3 -0.16 -0.01 0.15 -0.04 2.02 1.97 1th3D1 PRO 274 HG2 0.33 -0.00 0.02 -0.04 2.03 2.33 1th3D1 PRO 274 HG3 0.18 -0.02 0.06 -0.04 2.03 2.20 1th3D1 PRO 274 HD2 0.18 0.31 0.30 -0.04 3.68 4.43 1th3D1 PRO 274 HD3 0.11 0.12 0.19 -0.04 3.65 4.02 1th3D1 SER 275 H -0.74 0.14 0.27 -0.55 8.46 7.58 1th3D1 SER 275 HA 0.11 0.42 0.71 -0.75 4.49 4.98 1th3D1 SER 275 HB2 -0.11 -0.06 -0.11 -0.04 3.95 3.63 1th3D1 SER 275 HB3 0.03 -0.09 -0.03 -0.04 3.93 3.79 1th3D1 TRP 276 H 0.40 0.28 0.27 -0.55 7.97 8.37 1th3D1 TRP 276 HA 0.14 0.20 0.96 -0.75 4.62 5.16 1th3D1 TRP 276 HB2 0.20 -0.08 -0.03 -0.04 3.23 3.28 1th3D1 TRP 276 HB3 0.20 0.05 -0.26 -0.04 3.23 3.18 1th3D1 TRP 276 HD1 0.15 -0.07 -0.60 -0.04 7.22 6.66 1th3D1 TRP 276 HE1 0.38 0.58 0.10 -0.04 10.20 11.22 1th3D1 TRP 276 HE3 0.23 0.18 -0.14 -0.04 7.59 7.82 1th3D1 TRP 276 HZ2 0.13 0.26 -0.04 -0.04 7.44 7.74 1th3D1 TRP 276 HZ3 0.21 0.01 -0.27 -0.04 7.13 7.05 1th3D1 TRP 276 HH2 0.21 -0.06 -0.17 -0.04 7.19 7.13 1th3D1 THR 277 H 0.30 0.39 0.19 -0.55 8.28 8.60 1th3D1 THR 277 HA 0.11 0.16 0.86 -0.75 4.39 4.76 1th3D1 THR 277 HB 0.33 -0.08 0.04 -0.04 4.32 4.57 1th3D1 THR 277 HG23 -0.31 0.01 -0.03 -0.04 1.22 0.86 1th3D1 LEU 278 H 0.02 0.72 0.44 -0.55 8.37 9.01 1th3D1 LEU 278 HA 0.28 0.32 1.18 -0.75 4.35 5.38 1th3D1 LEU 278 HB2 0.28 0.04 -0.06 -0.04 1.64 1.86 1th3D1 LEU 278 HB3 0.28 -0.24 0.17 -0.04 1.64 1.81 1th3D1 LEU 278 HG 0.30 -0.03 -0.24 -0.04 1.64 1.63 1th3D1 LEU 278 HD13 0.29 0.08 -0.01 -0.04 0.93 1.25 1th3D1 LEU 278 HD23 0.37 -0.01 -0.13 -0.04 0.89 1.07 1th3D1 TYR 279 H 0.44 1.35 0.59 -0.55 8.29 10.11 1th3D1 TYR 279 HA 0.08 0.34 1.05 -0.75 4.56 5.28 1th3D1 TYR 279 HB2 0.12 -0.05 -0.02 -0.04 3.06 3.07 1th3D1 TYR 279 HB3 0.04 -0.10 0.04 -0.04 2.98 2.91 1th3D1 TYR 279 HD2 0.06 0.05 -0.43 -0.04 7.15 6.79 1th3D1 TYR 279 HE2 0.04 0.00 -0.12 -0.04 6.85 6.73 1th3D1 ILE 280 H 0.23 0.26 0.35 -0.55 8.25 8.53 1th3D1 ILE 280 HA 0.17 0.38 0.86 -0.75 4.18 4.83 1th3D1 ILE 280 HB -0.23 0.05 0.01 -0.04 1.89 1.68 1th3D1 ILE 280 HG12 -0.03 -0.02 -0.62 -0.04 1.49 0.77 1th3D1 ILE 280 HG13 -0.10 -0.02 -0.20 -0.04 1.21 0.85 1th3D1 ILE 280 HG23 0.09 0.04 -0.36 -0.04 0.93 0.66 1th3D1 ILE 280 HD13 0.05 -0.03 0.02 -0.04 0.88 0.88 1th3D1 GLN 281 H 0.16 0.33 0.30 -0.55 8.47 8.71 1th3D1 GLN 281 HA 0.20 0.32 0.94 -0.75 4.36 5.07 1th3D1 GLN 281 HB2 0.54 -0.13 0.14 -0.04 2.15 2.67 1th3D1 GLN 281 HB3 0.60 0.09 -0.07 -0.04 2.02 2.60 1th3D1 GLN 281 HG2 0.19 0.16 -0.26 -0.04 2.40 2.44 1th3D1 GLN 281 HG3 0.37 -0.12 -0.20 -0.04 2.39 2.39 1th3D1 GLN 281 HE21 0.55 0.54 -0.04 -0.04 6.97 7.98 1th3D1 GLN 281 HE22 0.38 0.58 -0.04 -0.04 7.69 8.57 1th3D1 VAL 282 H 0.07 0.25 0.12 -0.55 8.24 8.13 1th3D1 VAL 282 HA -0.00 0.23 0.81 -0.75 4.13 4.41 1th3D1 VAL 282 HB -0.23 0.01 0.11 -0.04 2.12 1.97 1th3D1 VAL 282 HG13 -0.42 -0.02 -0.19 -0.04 0.97 0.30 1th3D1 VAL 282 HG23 -0.80 0.00 -0.13 -0.04 0.95 -0.02 1th3D1 MET 283 H -0.01 0.99 0.44 -0.55 8.47 9.34 1th3D1 MET 283 HA -0.11 0.13 0.87 -0.75 4.52 4.66 1th3D1 MET 283 HB2 -1.28 0.08 -0.24 -0.04 2.15 0.66 1th3D1 MET 283 HB3 -0.57 -0.02 -0.03 -0.04 2.03 1.37 1th3D1 MET 283 HG2 -0.25 -0.06 0.00 -0.04 2.63 2.28 1th3D1 MET 283 HG3 -0.62 0.03 0.01 -0.04 2.56 1.94 1th3D1 MET 283 HE3 -2.22 0.01 -0.10 -0.04 2.10 -0.25 1th3D1 THR 284 H -0.01 0.14 0.22 -0.55 8.28 8.09 1th3D1 THR 284 HA 0.08 0.27 0.87 -0.75 4.39 4.85 1th3D1 THR 284 HB 0.11 0.01 0.20 -0.04 4.32 4.60 1th3D1 THR 284 HG23 0.06 0.07 0.05 -0.04 1.22 1.36 1th3D1 PHE 285 H 0.60 0.30 0.26 -0.55 8.34 8.94 1th3D1 PHE 285 HA 0.11 0.13 0.38 -0.75 4.62 4.48 1th3D1 PHE 285 HB2 -0.04 -0.02 0.13 -0.04 3.15 3.18 1th3D1 PHE 285 HB3 0.02 0.07 0.06 -0.04 3.06 3.16 1th3D1 PHE 285 HD2 -0.10 -0.08 0.14 -0.04 7.28 7.20 1th3D1 PHE 285 HE2 -0.13 0.07 -0.38 -0.04 7.38 6.90 1th3D1 PHE 285 HZ -0.19 0.04 -0.14 -0.04 7.32 6.99 1th3D1 SER 286 H 0.16 0.05 -0.16 -0.55 8.46 7.97 1th3D1 SER 286 HA 0.09 0.15 0.45 -0.75 4.49 4.43 1th3D1 SER 286 HB2 0.05 0.07 0.01 -0.04 3.95 4.03 1th3D1 SER 286 HB3 0.05 0.05 0.10 -0.04 3.93 4.09 1th3D1 GLU 287 H 0.07 -0.03 -0.23 -0.55 8.60 7.87 1th3D1 GLU 287 HA 0.06 0.08 0.47 -0.75 4.29 4.15 1th3D1 GLU 287 HB2 0.02 -0.10 0.28 -0.04 2.09 2.25 1th3D1 GLU 287 HB3 0.10 0.08 0.04 -0.04 1.99 2.17 1th3D1 GLU 287 HG2 0.07 0.06 0.06 -0.04 2.34 2.49 1th3D1 GLU 287 HG3 0.06 -0.08 0.09 -0.04 2.34 2.37 1th3D1 ALA 288 H 0.03 1.04 0.07 -0.55 8.40 8.99 1th3D1 ALA 288 HA -0.13 0.01 0.36 -0.75 4.34 3.82 1th3D1 ALA 288 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 1th3D1 GLU 289 H 0.08 0.03 -1.05 -0.55 8.60 7.11 1th3D1 GLU 289 HA 0.07 -0.00 0.49 -0.75 4.29 4.10 1th3D1 GLU 289 HB2 0.09 0.04 0.21 -0.04 2.09 2.39 1th3D1 GLU 289 HB3 0.06 0.34 0.28 -0.04 1.99 2.64 1th3D1 GLU 289 HG2 0.05 -0.10 0.03 -0.04 2.34 2.28 1th3D1 GLU 289 HG3 0.04 0.00 -0.12 -0.04 2.34 2.23 1th3D1 ILE 290 H 0.05 0.24 0.05 -0.55 8.25 8.04 1th3D1 ILE 290 HA 0.02 0.02 0.44 -0.75 4.18 3.91 1th3D1 ILE 290 HB 0.03 -0.00 0.16 -0.04 1.89 2.04 1th3D1 ILE 290 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 1th3D1 ILE 290 HG13 0.03 0.18 0.15 -0.04 1.21 1.53 1th3D1 ILE 290 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1th3D1 ILE 290 HD13 0.01 -0.05 -0.01 -0.04 0.88 0.79 1th3D1 PHE 291 H 0.14 0.73 0.03 -0.55 8.34 8.68 1th3D1 PHE 291 HA -0.04 -0.08 0.36 -0.75 4.62 4.10 1th3D1 PHE 291 HB2 -0.17 -0.04 0.07 -0.04 3.15 2.97 1th3D1 PHE 291 HB3 -0.12 0.19 0.05 -0.04 3.06 3.14 1th3D1 PHE 291 HD2 -0.20 -0.02 -0.09 -0.04 7.28 6.93 1th3D1 PHE 291 HE2 0.09 -0.06 -0.08 -0.04 7.38 7.29 1th3D1 PHE 291 HZ 0.33 0.18 -0.05 -0.04 7.32 7.74 1th3D1 PRO 292 HA -0.15 0.15 0.53 -0.51 4.44 4.47 1th3D1 PRO 292 HB2 -0.77 -0.05 0.01 -0.04 2.28 1.43 1th3D1 PRO 292 HB3 -0.36 -0.01 0.14 -0.04 2.02 1.75 1th3D1 PRO 292 HG2 -0.41 -0.03 0.08 -0.04 2.03 1.63 1th3D1 PRO 292 HG3 -0.27 0.06 0.09 -0.04 2.03 1.87 1th3D1 PRO 292 HD2 -1.23 0.03 0.20 -0.04 3.68 2.64 1th3D1 PRO 292 HD3 -0.48 0.09 0.19 -0.04 3.65 3.41 1th3D1 PHE 293 H 0.74 0.09 -0.23 -0.55 8.34 8.38 1th3D1 PHE 293 HA 0.14 0.20 0.91 -0.75 4.62 5.11 1th3D1 PHE 293 HB2 0.84 0.01 -0.10 -0.04 3.15 3.86 1th3D1 PHE 293 HB3 0.19 -0.02 0.03 -0.04 3.06 3.22 1th3D1 PHE 293 HD2 0.16 0.06 0.02 -0.04 7.28 7.48 1th3D1 PHE 293 HE2 0.03 -0.03 0.00 -0.04 7.38 7.33 1th3D1 PHE 293 HZ 0.01 -0.11 0.00 -0.04 7.32 7.19 1th3D1 ASN 294 H 0.23 0.13 0.12 -0.55 8.53 8.46 1th3D1 ASN 294 HA -0.05 0.22 0.52 -0.75 4.76 4.70 1th3D1 ASN 294 HB2 0.06 0.07 0.18 -0.04 2.88 3.16 1th3D1 ASN 294 HB3 0.02 -0.09 0.27 -0.04 2.79 2.95 1th3D1 ASN 294 HD21 0.06 0.01 0.01 -0.04 7.03 7.08 1th3D1 ASN 294 HD22 0.04 0.02 0.05 -0.04 7.74 7.82 1th3D1 PRO 295 HA -0.60 0.10 0.27 -0.51 4.44 3.70 1th3D1 PRO 295 HB2 -1.23 -0.03 -0.03 -0.04 2.28 0.94 1th3D1 PRO 295 HB3 -0.79 -0.00 0.07 -0.04 2.02 1.26 1th3D1 PRO 295 HG2 -0.53 0.10 0.16 -0.04 2.03 1.72 1th3D1 PRO 295 HG3 -0.60 0.08 0.12 -0.04 2.03 1.59 1th3D1 PRO 295 HD2 -0.59 -0.03 0.21 -0.04 3.68 3.23 1th3D1 PRO 295 HD3 -0.20 0.48 0.47 -0.04 3.65 4.36 1th3D1 PHE 296 H -0.38 -0.00 -0.59 -0.55 8.34 6.81 1th3D1 PHE 296 HA -0.17 0.23 0.79 -0.75 4.62 4.72 1th3D1 PHE 296 HB2 -0.10 0.00 -0.11 -0.04 3.15 2.90 1th3D1 PHE 296 HB3 -0.14 -0.14 0.02 -0.04 3.06 2.75 1th3D1 PHE 296 HD2 -0.20 0.03 -0.10 -0.04 7.28 6.97 1th3D1 PHE 296 HE2 -0.80 0.06 -0.05 -0.04 7.38 6.55 1th3D1 PHE 296 HZ -0.42 0.02 -0.04 -0.04 7.32 6.84 1th3D1 ASP 297 H -0.06 0.47 -0.16 -0.55 8.40 8.11 1th3D1 ASP 297 HA 0.02 -0.07 0.55 -0.75 4.63 4.37 1th3D1 ASP 297 HB2 0.01 -0.06 0.20 -0.04 2.71 2.82 1th3D1 ASP 297 HB3 -0.03 0.22 0.19 -0.04 2.70 3.04 1th3D1 LEU 298 H 0.02 0.04 0.27 -0.55 8.37 8.16 1th3D1 LEU 298 HA -0.06 0.23 0.34 -0.75 4.35 4.11 1th3D1 LEU 298 HB2 0.07 -0.11 0.19 -0.04 1.64 1.75 1th3D1 LEU 298 HB3 0.08 0.11 0.08 -0.04 1.64 1.87 1th3D1 LEU 298 HG 0.06 -0.09 -0.10 -0.04 1.64 1.47 1th3D1 LEU 298 HD13 -0.21 0.05 -0.05 -0.04 0.93 0.68 1th3D1 LEU 298 HD23 0.03 0.00 -0.02 -0.04 0.89 0.85 1th3D1 THR 299 H -0.02 -0.02 -0.39 -0.55 8.28 7.30 1th3D1 THR 299 HA -0.05 0.07 0.69 -0.75 4.39 4.34 1th3D1 THR 299 HB -0.04 0.01 0.20 -0.04 4.32 4.45 1th3D1 THR 299 HG23 -0.02 0.04 -0.20 -0.04 1.22 0.99 1th3D1 LYS 300 H -0.06 0.45 -0.47 -0.55 8.42 7.79 1th3D1 LYS 300 HA 0.01 0.08 0.88 -0.75 4.32 4.53 1th3D1 LYS 300 HB2 -0.05 0.11 -0.05 -0.04 1.87 1.84 1th3D1 LYS 300 HB3 0.07 0.06 -0.09 -0.04 1.79 1.79 1th3D1 LYS 300 HG2 -0.44 -0.04 -0.03 -0.04 1.46 0.91 1th3D1 LYS 300 HG3 -0.43 -0.07 0.05 -0.04 1.46 0.97 1th3D1 LYS 300 HD2 -0.20 0.25 -0.43 -0.04 1.69 1.27 1th3D1 LYS 300 HD3 -0.12 -0.16 -0.38 -0.04 1.68 0.99 1th3D1 LYS 300 HE2 -0.16 0.06 0.05 -0.04 2.99 2.90 1th3D1 LYS 300 HE3 -0.18 -0.09 0.09 -0.04 2.99 2.77 1th3D1 VAL 301 H 0.14 0.08 0.10 -0.55 8.24 8.02 1th3D1 VAL 301 HA 0.02 0.33 0.88 -0.75 4.13 4.60 1th3D1 VAL 301 HB 0.19 0.01 -0.17 -0.04 2.12 2.11 1th3D1 VAL 301 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.73 1th3D1 VAL 301 HG23 0.21 -0.02 -0.06 -0.04 0.95 1.04 1th3D1 TRP 302 H 0.30 0.21 0.01 -0.55 7.97 7.94 1th3D1 TRP 302 HA 0.40 0.15 0.68 -0.75 4.62 5.10 1th3D1 TRP 302 HB2 0.17 -0.02 0.11 -0.04 3.23 3.44 1th3D1 TRP 302 HB3 0.15 0.06 -0.05 -0.04 3.23 3.35 1th3D1 TRP 302 HD1 -0.04 0.01 -0.43 -0.04 7.22 6.72 1th3D1 TRP 302 HE1 -0.60 0.08 -0.03 -0.04 10.20 9.61 1th3D1 TRP 302 HE3 -0.05 -0.03 -0.13 -0.04 7.59 7.34 1th3D1 TRP 302 HZ2 -0.33 0.01 -0.07 -0.04 7.44 7.01 1th3D1 TRP 302 HZ3 -0.08 0.53 -0.07 -0.04 7.13 7.47 1th3D1 TRP 302 HH2 -0.05 -0.11 -0.44 -0.04 7.19 6.55 1th3D1 PRO 303 HA 0.22 -0.02 0.33 -0.51 4.44 4.46 1th3D1 PRO 303 HB2 0.15 -0.09 0.08 -0.04 2.28 2.37 1th3D1 PRO 303 HB3 0.13 0.00 0.06 -0.04 2.02 2.17 1th3D1 PRO 303 HG2 0.14 0.03 0.06 -0.04 2.03 2.22 1th3D1 PRO 303 HG3 0.19 0.03 0.02 -0.04 2.03 2.23 1th3D1 PRO 303 HD2 0.38 0.07 0.19 -0.04 3.68 4.28 1th3D1 PRO 303 HD3 0.42 0.53 0.08 -0.04 3.65 4.64 1th3D1 HIS 304 H 0.23 0.08 0.14 -0.55 8.41 8.31 1th3D1 HIS 304 HA 0.14 0.43 0.31 -0.75 4.63 4.75 1th3D1 HIS 304 HB2 0.06 -0.10 0.07 -0.04 3.26 3.24 1th3D1 HIS 304 HB3 0.03 0.01 -0.05 -0.04 3.20 3.15 1th3D1 HIS 304 HD2 0.13 0.17 0.01 -0.04 6.97 7.23 1th3D1 HIS 304 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 1th3D1 GLY 305 H 0.14 -0.04 -0.37 -0.55 8.43 7.61 1th3D1 GLY 305 HA2 0.04 0.05 0.25 -0.51 4.01 3.85 1th3D1 GLY 305 HA3 0.03 -0.04 0.21 -0.51 4.01 3.69 1th3D1 ASP 306 H -0.04 0.02 -0.14 -0.55 8.40 7.70 1th3D1 ASP 306 HA -0.24 0.04 0.44 -0.75 4.63 4.11 1th3D1 ASP 306 HB2 -0.63 0.06 -0.01 -0.04 2.71 2.09 1th3D1 ASP 306 HB3 -0.54 -0.02 0.05 -0.04 2.70 2.14 1th3D1 TYR 307 H 0.06 0.52 -0.33 -0.55 8.29 7.98 1th3D1 TYR 307 HA 0.04 0.21 0.97 -0.75 4.56 5.02 1th3D1 TYR 307 HB2 0.25 0.03 -0.07 -0.04 3.06 3.22 1th3D1 TYR 307 HB3 0.16 -0.01 -0.05 -0.04 2.98 3.04 1th3D1 TYR 307 HD2 0.03 0.11 -0.08 -0.04 7.15 7.16 1th3D1 TYR 307 HE2 -0.12 -0.07 -0.02 -0.04 6.85 6.60 1th3D1 PRO 308 HA 0.00 0.02 0.52 -0.51 4.44 4.47 1th3D1 PRO 308 HB2 0.04 -0.01 -0.03 -0.04 2.28 2.24 1th3D1 PRO 308 HB3 0.02 -0.05 0.11 -0.04 2.02 2.06 1th3D1 PRO 308 HG2 0.02 -0.07 0.06 -0.04 2.03 2.00 1th3D1 PRO 308 HG3 0.00 0.17 0.04 -0.04 2.03 2.20 1th3D1 PRO 308 HD2 0.05 -0.01 0.20 -0.04 3.68 3.88 1th3D1 PRO 308 HD3 -0.05 0.45 -0.33 -0.04 3.65 3.68 1th3D1 LEU 309 H -0.13 0.05 0.18 -0.55 8.37 7.92 1th3D1 LEU 309 HA 0.04 0.24 0.70 -0.75 4.35 4.59 1th3D1 LEU 309 HB2 -0.29 -0.04 0.05 -0.04 1.64 1.33 1th3D1 LEU 309 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.47 1th3D1 LEU 309 HG -0.37 0.05 -0.15 -0.04 1.64 1.13 1th3D1 LEU 309 HD13 -0.94 -0.01 0.01 -0.04 0.93 -0.05 1th3D1 LEU 309 HD23 -0.68 -0.02 -0.09 -0.04 0.89 0.07 1th3D1 ILE 310 H 0.15 0.37 0.35 -0.55 8.25 8.57 1th3D1 ILE 310 HA 0.11 0.20 0.90 -0.75 4.18 4.64 1th3D1 ILE 310 HB 0.10 -0.04 0.12 -0.04 1.89 2.03 1th3D1 ILE 310 HG12 0.17 -0.05 -0.02 -0.04 1.49 1.56 1th3D1 ILE 310 HG13 0.11 0.05 -0.14 -0.04 1.21 1.19 1th3D1 ILE 310 HG23 0.09 0.03 -0.06 -0.04 0.93 0.94 1th3D1 ILE 310 HD13 0.09 -0.06 -0.03 -0.04 0.88 0.83 1th3D1 PRO 311 HA -0.58 0.14 0.65 -0.51 4.44 4.13 1th3D1 PRO 311 HB2 -0.74 0.03 -0.08 -0.04 2.28 1.45 1th3D1 PRO 311 HB3 -0.28 -0.00 0.03 -0.04 2.02 1.73 1th3D1 PRO 311 HG2 -0.91 0.02 0.09 -0.04 2.03 1.19 1th3D1 PRO 311 HG3 -0.13 0.03 0.06 -0.04 2.03 1.94 1th3D1 PRO 311 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1th3D1 PRO 311 HD3 0.08 0.17 0.17 -0.04 3.65 4.04 1th3D1 VAL 312 H -0.25 0.94 0.47 -0.55 8.24 8.85 1th3D1 VAL 312 HA -0.05 0.12 0.89 -0.75 4.13 4.34 1th3D1 VAL 312 HB 0.12 0.04 0.06 -0.04 2.12 2.30 1th3D1 VAL 312 HG13 0.12 -0.02 -0.20 -0.04 0.97 0.84 1th3D1 VAL 312 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1th3D1 GLY 313 H 0.07 0.28 0.34 -0.55 8.43 8.57 1th3D1 GLY 313 HA2 0.02 -0.05 0.74 -0.51 4.01 4.21 1th3D1 GLY 313 HA3 -0.15 0.17 0.48 -0.51 4.01 4.00 1th3D1 LYS 314 H -0.19 0.71 0.40 -0.55 8.42 8.79 1th3D1 LYS 314 HA 0.13 0.29 1.24 -0.75 4.32 5.22 1th3D1 LYS 314 HB2 0.06 -0.03 -0.06 -0.04 1.87 1.80 1th3D1 LYS 314 HB3 0.09 -0.04 0.06 -0.04 1.79 1.86 1th3D1 LYS 314 HG2 0.10 -0.00 -0.15 -0.04 1.46 1.37 1th3D1 LYS 314 HG3 0.14 -0.03 0.05 -0.04 1.46 1.58 1th3D1 LYS 314 HD2 0.08 -0.01 -0.10 -0.04 1.69 1.62 1th3D1 LYS 314 HD3 0.07 0.00 -0.14 -0.04 1.68 1.57 1th3D1 LYS 314 HE2 0.12 0.03 -0.46 -0.04 2.99 2.64 1th3D1 LYS 314 HE3 0.07 -0.00 -0.10 -0.04 2.99 2.91 1th3D1 LEU 315 H 0.26 0.55 0.31 -0.55 8.37 8.94 1th3D1 LEU 315 HA 0.26 0.25 1.06 -0.75 4.35 5.17 1th3D1 LEU 315 HB2 0.45 -0.04 0.18 -0.04 1.64 2.19 1th3D1 LEU 315 HB3 0.23 0.04 -0.06 -0.04 1.64 1.81 1th3D1 LEU 315 HG 0.34 -0.08 -0.32 -0.04 1.64 1.55 1th3D1 LEU 315 HD13 -0.25 0.00 -0.17 -0.04 0.93 0.48 1th3D1 LEU 315 HD23 0.25 0.03 -0.11 -0.04 0.89 1.01 1th3D1 VAL 316 H -0.07 0.60 0.26 -0.55 8.24 8.48 1th3D1 VAL 316 HA 0.05 0.31 0.98 -0.75 4.13 4.73 1th3D1 VAL 316 HB -1.24 -0.09 0.08 -0.04 2.12 0.84 1th3D1 VAL 316 HG13 -0.21 0.02 -0.20 -0.04 0.97 0.54 1th3D1 VAL 316 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.68 1th3D1 LEU 317 H 0.11 0.50 0.10 -0.55 8.37 8.52 1th3D1 LEU 317 HA 0.01 0.10 0.72 -0.75 4.35 4.42 1th3D1 LEU 317 HB2 0.24 0.01 0.13 -0.04 1.64 1.97 1th3D1 LEU 317 HB3 0.12 0.04 -0.09 -0.04 1.64 1.67 1th3D1 LEU 317 HG 0.37 -0.01 -0.38 -0.04 1.64 1.58 1th3D1 LEU 317 HD13 0.36 -0.01 -0.18 -0.04 0.93 1.06 1th3D1 LEU 317 HD23 0.01 0.03 -0.42 -0.04 0.89 0.48 1th3D1 ASN 318 H -0.14 0.14 0.24 -0.55 8.53 8.22 1th3D1 ASN 318 HA -0.60 0.24 1.03 -0.75 4.76 4.68 1th3D1 ASN 318 HB2 -1.00 0.01 0.17 -0.04 2.88 2.01 1th3D1 ASN 318 HB3 -0.87 -0.02 -0.07 -0.04 2.79 1.79 1th3D1 ASN 318 HD21 0.22 -0.01 -0.07 -0.04 7.03 7.13 1th3D1 ASN 318 HD22 -0.30 -0.01 -0.09 -0.04 7.74 7.30 1th3D1 ARG 319 H -0.00 0.57 0.16 -0.55 8.46 8.63 1th3D1 ARG 319 HA 0.02 0.17 0.91 -0.75 4.34 4.69 1th3D1 ARG 319 HB2 0.05 0.03 -0.08 -0.04 1.90 1.86 1th3D1 ARG 319 HB3 0.13 -0.02 -0.09 -0.04 1.80 1.78 1th3D1 ARG 319 HG2 0.33 -0.11 -0.30 -0.04 1.67 1.54 1th3D1 ARG 319 HG3 0.14 0.08 0.01 -0.04 1.67 1.85 1th3D1 ARG 319 HD2 0.07 0.01 -0.01 -0.04 3.22 3.24 1th3D1 ARG 319 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.19 1th3D1 ASN 320 H 0.07 0.17 0.12 -0.55 8.53 8.34 1th3D1 ASN 320 HA 0.09 0.22 0.94 -0.75 4.76 5.26 1th3D1 ASN 320 HB2 -0.09 -0.04 0.05 -0.04 2.88 2.76 1th3D1 ASN 320 HB3 0.18 0.11 -0.07 -0.04 2.79 2.96 1th3D1 ASN 320 HD21 -0.83 0.27 0.16 -0.04 7.03 6.59 1th3D1 ASN 320 HD22 -0.90 -0.04 -0.04 -0.04 7.74 6.72 1th3D1 PRO 321 HA 0.38 0.01 0.42 -0.51 4.44 4.74 1th3D1 PRO 321 HB2 0.21 -0.06 -0.28 -0.04 2.28 2.10 1th3D1 PRO 321 HB3 0.15 0.06 -0.09 -0.04 2.02 2.10 1th3D1 PRO 321 HG2 0.30 -0.03 0.07 -0.04 2.03 2.34 1th3D1 PRO 321 HG3 0.12 0.09 0.06 -0.04 2.03 2.25 1th3D1 PRO 321 HD2 0.27 0.07 0.28 -0.04 3.68 4.27 1th3D1 PRO 321 HD3 0.04 0.22 0.23 -0.04 3.65 4.11 1th3D1 VAL 322 H 0.21 0.10 0.12 -0.55 8.24 8.12 1th3D1 VAL 322 HA 0.21 0.15 0.49 -0.75 4.13 4.23 1th3D1 VAL 322 HB 0.13 -0.10 0.17 -0.04 2.12 2.27 1th3D1 VAL 322 HG13 0.16 0.00 -0.10 -0.04 0.97 1.00 1th3D1 VAL 322 HG23 0.13 0.03 0.05 -0.04 0.95 1.12 1th3D1 ASN 323 H 0.15 0.13 0.05 -0.55 8.53 8.32 1th3D1 ASN 323 HA 0.14 0.20 0.84 -0.75 4.76 5.18 1th3D1 ASN 323 HB2 0.11 0.10 0.04 -0.04 2.88 3.09 1th3D1 ASN 323 HB3 0.12 -0.01 0.15 -0.04 2.79 3.01 1th3D1 ASN 323 HD21 0.08 0.04 0.03 -0.04 7.03 7.14 1th3D1 ASN 323 HD22 0.07 0.08 0.04 -0.04 7.74 7.89 1th3D1 TYR 324 H 0.25 0.26 0.05 -0.55 8.29 8.31 1th3D1 TYR 324 HA 0.11 0.10 0.32 -0.75 4.56 4.33 1th3D1 TYR 324 HB2 0.05 0.11 0.09 -0.04 3.06 3.27 1th3D1 TYR 324 HB3 0.08 -0.02 0.14 -0.04 2.98 3.14 1th3D1 TYR 324 HD2 0.08 0.01 -0.10 -0.04 7.15 7.11 1th3D1 TYR 324 HE2 0.05 0.02 0.08 -0.04 6.85 6.96 1th3D1 PHE 325 H 0.38 0.12 -0.04 -0.55 8.34 8.25 1th3D1 PHE 325 HA 0.08 0.07 0.45 -0.75 4.62 4.47 1th3D1 PHE 325 HB2 0.12 0.02 0.11 -0.04 3.15 3.37 1th3D1 PHE 325 HB3 0.08 -0.07 0.10 -0.04 3.06 3.13 1th3D1 PHE 325 HD2 0.06 -0.06 -0.11 -0.04 7.28 7.12 1th3D1 PHE 325 HE2 0.01 0.01 -0.03 -0.04 7.38 7.34 1th3D1 PHE 325 HZ -0.01 0.11 -0.02 -0.04 7.32 7.36 1th3D1 ALA 326 H 0.26 0.03 -0.18 -0.55 8.40 7.96 1th3D1 ALA 326 HA 0.04 0.15 0.34 -0.75 4.34 4.12 1th3D1 ALA 326 HB3 0.13 0.01 0.05 -0.04 1.41 1.55 1th3D1 GLU 327 H 0.04 0.25 -0.32 -0.55 8.60 8.02 1th3D1 GLU 327 HA 0.06 0.22 0.88 -0.75 4.29 4.70 1th3D1 GLU 327 HB2 0.21 0.03 0.01 -0.04 2.09 2.30 1th3D1 GLU 327 HB3 0.54 0.02 0.00 -0.04 1.99 2.52 1th3D1 GLU 327 HG2 0.02 0.06 -0.08 -0.04 2.34 2.30 1th3D1 GLU 327 HG3 0.08 -0.11 -0.18 -0.04 2.34 2.09 1th3D1 VAL 328 H -0.24 0.55 0.04 -0.55 8.24 8.04 1th3D1 VAL 328 HA -0.22 0.22 0.93 -0.75 4.13 4.30 1th3D1 VAL 328 HB -1.49 -0.02 0.16 -0.04 2.12 0.73 1th3D1 VAL 328 HG13 -0.28 -0.00 -0.13 -0.04 0.97 0.51 1th3D1 VAL 328 HG23 -0.33 -0.02 -0.02 -0.04 0.95 0.55 1th3D1 GLU 329 H -0.50 0.25 0.22 -0.55 8.60 8.03 1th3D1 GLU 329 HA -0.16 0.07 0.35 -0.75 4.29 3.80 1th3D1 GLU 329 HB2 -0.01 -0.12 0.14 -0.04 2.09 2.05 1th3D1 GLU 329 HB3 -0.64 0.11 0.20 -0.04 1.99 1.62 1th3D1 GLU 329 HG2 0.04 -0.08 0.01 -0.04 2.34 2.27 1th3D1 GLU 329 HG3 -0.31 0.10 -0.12 -0.04 2.34 1.97 1th3D1 GLN 330 H -0.35 0.20 -0.41 -0.55 8.47 7.36 1th3D1 GLN 330 HA -0.27 0.14 0.51 -0.75 4.36 3.99 1th3D1 GLN 330 HB2 -0.23 0.11 -0.06 -0.04 2.15 1.93 1th3D1 GLN 330 HB3 -0.16 -0.07 -0.04 -0.04 2.02 1.70 1th3D1 GLN 330 HG2 -0.27 0.05 -0.05 -0.04 2.40 2.09 1th3D1 GLN 330 HG3 -0.77 -0.03 -0.12 -0.04 2.39 1.43 1th3D1 GLN 330 HE21 0.10 -0.06 -0.02 -0.04 6.97 6.95 1th3D1 GLN 330 HE22 0.02 0.08 -0.03 -0.04 7.69 7.72 1th3D1 LEU 331 H -0.21 0.26 -0.61 -0.55 8.37 7.26 1th3D1 LEU 331 HA -0.27 -0.04 0.18 -0.75 4.35 3.46 1th3D1 LEU 331 HB2 -0.19 0.20 0.06 -0.04 1.64 1.66 1th3D1 LEU 331 HB3 -0.53 -0.10 -0.23 -0.04 1.64 0.74 1th3D1 LEU 331 HG -0.03 0.21 0.01 -0.04 1.64 1.78 1th3D1 LEU 331 HD13 -0.01 -0.06 -0.13 -0.04 0.93 0.70 1th3D1 LEU 331 HD23 -0.40 -0.02 -0.15 -0.04 0.89 0.27 1th3D1 ALA 332 H -0.51 0.17 -0.02 -0.55 8.40 7.50 1th3D1 ALA 332 HA -0.36 0.13 0.66 -0.75 4.34 4.01 1th3D1 ALA 332 HB3 -1.05 0.02 -0.11 -0.04 1.41 0.23 1th3D1 PHE 333 H 0.30 0.21 -0.04 -0.55 8.34 8.25 1th3D1 PHE 333 HA -0.04 0.20 0.85 -0.75 4.62 4.87 1th3D1 PHE 333 HB2 -0.06 -0.02 -0.07 -0.04 3.15 2.97 1th3D1 PHE 333 HB3 -0.15 -0.02 -0.21 -0.04 3.06 2.63 1th3D1 PHE 333 HD2 -0.13 0.01 -0.24 -0.04 7.28 6.88 1th3D1 PHE 333 HE2 -0.18 0.09 -0.28 -0.04 7.38 6.98 1th3D1 PHE 333 HZ -0.20 0.00 -0.35 -0.04 7.32 6.73 1th3D1 ASP 334 H 0.10 0.25 0.04 -0.55 8.40 8.24 1th3D1 ASP 334 HA 0.12 0.19 0.86 -0.75 4.63 5.04 1th3D1 ASP 334 HB2 0.10 0.03 0.12 -0.04 2.71 2.92 1th3D1 ASP 334 HB3 0.11 -0.03 0.02 -0.04 2.70 2.76 1th3D1 PRO 335 HA -0.14 0.26 0.38 -0.51 4.44 4.43 1th3D1 PRO 335 HB2 -0.16 0.01 -0.12 -0.04 2.28 1.98 1th3D1 PRO 335 HB3 -0.13 0.02 0.09 -0.04 2.02 1.97 1th3D1 PRO 335 HG2 -1.02 -0.01 0.04 -0.04 2.03 1.00 1th3D1 PRO 335 HG3 -0.80 0.05 0.05 -0.04 2.03 1.28 1th3D1 PRO 335 HD2 -0.49 0.10 0.21 -0.04 3.68 3.46 1th3D1 PRO 335 HD3 -1.07 0.33 0.17 -0.04 3.65 3.04 1th3D1 SER 336 H -0.02 0.02 -0.61 -0.55 8.46 7.31 1th3D1 SER 336 HA 0.02 0.08 0.51 -0.75 4.49 4.36 1th3D1 SER 336 HB2 0.04 -0.01 0.15 -0.04 3.95 4.09 1th3D1 SER 336 HB3 0.04 0.02 0.15 -0.04 3.93 4.10 1th3D1 ASN 337 H 0.02 0.68 -0.24 -0.55 8.53 8.44 1th3D1 ASN 337 HA 0.02 0.12 0.70 -0.75 4.76 4.84 1th3D1 ASN 337 HB2 0.02 -0.03 0.19 -0.04 2.88 3.02 1th3D1 ASN 337 HB3 0.02 0.18 0.04 -0.04 2.79 2.98 1th3D1 ASN 337 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1th3D1 ASN 337 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.66 1th3D1 MET 338 H 0.01 0.40 -0.09 -0.55 8.47 8.24 1th3D1 MET 338 HA -0.02 0.07 0.83 -0.75 4.52 4.64 1th3D1 MET 338 HB2 -0.05 0.04 0.09 -0.04 2.15 2.18 1th3D1 MET 338 HB3 -0.17 -0.06 -0.08 -0.04 2.03 1.69 1th3D1 MET 338 HG2 0.06 0.01 -0.17 -0.04 2.63 2.48 1th3D1 MET 338 HG3 0.03 -0.02 -0.23 -0.04 2.56 2.30 1th3D1 MET 338 HE3 -0.00 -0.01 -0.50 -0.04 2.10 1.54 1th3D1 PRO 339 HA -0.13 0.22 0.53 -0.51 4.44 4.55 1th3D1 PRO 339 HB2 -0.31 -0.08 -0.06 -0.04 2.28 1.79 1th3D1 PRO 339 HB3 -0.17 0.11 0.00 -0.04 2.02 1.92 1th3D1 PRO 339 HG2 -0.50 -0.12 -0.08 -0.04 2.03 1.29 1th3D1 PRO 339 HG3 -0.15 0.15 -0.30 -0.04 2.03 1.69 1th3D1 PRO 339 HD2 -1.00 -0.03 0.11 -0.04 3.68 2.71 1th3D1 PRO 339 HD3 -0.42 0.21 0.25 -0.04 3.65 3.65 1th3D1 PRO 340 HA -0.07 0.08 0.39 -0.51 4.44 4.33 1th3D1 PRO 340 HB2 -0.07 -0.05 0.05 -0.04 2.28 2.17 1th3D1 PRO 340 HB3 -0.05 0.06 0.08 -0.04 2.02 2.07 1th3D1 PRO 340 HG2 -0.06 -0.02 0.12 -0.04 2.03 2.04 1th3D1 PRO 340 HG3 -0.05 0.12 0.13 -0.04 2.03 2.18 1th3D1 PRO 340 HD2 -0.11 -0.03 0.24 -0.04 3.68 3.74 1th3D1 PRO 340 HD3 -0.09 0.27 0.27 -0.04 3.65 4.06 1th3D1 GLY 341 H -0.06 0.19 0.10 -0.55 8.43 8.12 1th3D1 GLY 341 HA2 -0.04 0.10 0.44 -0.51 4.01 4.00 1th3D1 GLY 341 HA3 -0.11 0.03 0.89 -0.51 4.01 4.31 1th3D1 ILE 342 H -0.20 0.75 -0.03 -0.55 8.25 8.23 1th3D1 ILE 342 HA -0.04 0.35 1.13 -0.75 4.18 4.86 1th3D1 ILE 342 HB -0.47 0.05 0.06 -0.04 1.89 1.48 1th3D1 ILE 342 HG12 -0.25 0.01 -0.11 -0.04 1.49 1.09 1th3D1 ILE 342 HG13 -0.49 -0.15 -0.34 -0.04 1.21 0.20 1th3D1 ILE 342 HG23 -0.08 0.01 -0.04 -0.04 0.93 0.78 1th3D1 ILE 342 HD13 -2.02 -0.00 -0.08 -0.04 0.88 -1.27 1th3D1 GLU 343 H 0.09 0.47 0.30 -0.55 8.60 8.92 1th3D1 GLU 343 HA 0.05 0.22 0.82 -0.75 4.29 4.62 1th3D1 GLU 343 HB2 0.15 -0.06 -0.04 -0.04 2.09 2.10 1th3D1 GLU 343 HB3 0.12 0.05 0.08 -0.04 1.99 2.20 1th3D1 GLU 343 HG2 0.05 0.10 -0.06 -0.04 2.34 2.40 1th3D1 GLU 343 HG3 0.04 -0.11 -0.63 -0.04 2.34 1.60 1th3D1 PRO 344 HA 0.40 0.10 0.56 -0.51 4.44 4.99 1th3D1 PRO 344 HB2 0.04 0.05 0.09 -0.04 2.28 2.42 1th3D1 PRO 344 HB3 0.12 0.06 0.08 -0.04 2.02 2.24 1th3D1 PRO 344 HG2 0.06 -0.00 -0.08 -0.04 2.03 1.97 1th3D1 PRO 344 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 1th3D1 PRO 344 HD2 0.09 0.06 0.19 -0.04 3.68 3.98 1th3D1 PRO 344 HD3 0.07 0.21 0.17 -0.04 3.65 4.06 1th3D1 SER 345 H -0.01 0.17 0.24 -0.55 8.46 8.31 1th3D1 SER 345 HA -0.03 0.21 0.71 -0.75 4.49 4.63 1th3D1 SER 345 HB2 -0.35 -0.02 0.01 -0.04 3.95 3.55 1th3D1 SER 345 HB3 -0.02 0.16 -0.28 -0.04 3.93 3.75 1th3D1 PRO 346 HA -0.30 0.12 0.32 -0.51 4.44 4.07 1th3D1 PRO 346 HB2 -0.66 -0.04 -0.03 -0.04 2.28 1.51 1th3D1 PRO 346 HB3 -0.40 0.03 0.08 -0.04 2.02 1.69 1th3D1 PRO 346 HG2 -0.63 0.04 0.02 -0.04 2.03 1.42 1th3D1 PRO 346 HG3 -0.04 0.07 0.01 -0.04 2.03 2.03 1th3D1 PRO 346 HD2 -2.07 0.09 0.11 -0.04 3.68 1.77 1th3D1 PRO 346 HD3 -0.37 0.20 0.15 -0.04 3.65 3.59 1th3D1 ASP 347 H -0.33 0.06 -0.70 -0.55 8.40 6.88 1th3D1 ASP 347 HA -0.00 0.03 0.41 -0.75 4.63 4.32 1th3D1 ASP 347 HB2 -0.09 0.07 0.21 -0.04 2.71 2.85 1th3D1 ASP 347 HB3 -0.25 -0.03 0.19 -0.04 2.70 2.57 1th3D1 LYS 348 H -0.03 0.12 0.28 -0.55 8.42 8.24 1th3D1 LYS 348 HA -0.06 0.13 0.45 -0.75 4.32 4.09 1th3D1 LYS 348 HB2 0.01 0.08 0.33 -0.04 1.87 2.25 1th3D1 LYS 348 HB3 0.01 -0.16 0.14 -0.04 1.79 1.74 1th3D1 LYS 348 HG2 -0.01 0.03 0.16 -0.04 1.46 1.59 1th3D1 LYS 348 HG3 -0.01 0.04 0.19 -0.04 1.46 1.64 1th3D1 LYS 348 HD2 0.04 0.08 0.17 -0.04 1.69 1.94 1th3D1 LYS 348 HD3 0.04 -0.09 0.13 -0.04 1.68 1.71 1th3D1 LYS 348 HE2 0.06 0.02 0.10 -0.04 2.99 3.12 1th3D1 LYS 348 HE3 0.03 0.01 0.08 -0.04 2.99 3.07 1th3D1 MET 349 H -0.01 0.15 -0.09 -0.55 8.47 7.97 1th3D1 MET 349 HA -0.01 -0.11 0.30 -0.75 4.52 3.95 1th3D1 MET 349 HB2 0.05 0.00 0.11 -0.04 2.15 2.27 1th3D1 MET 349 HB3 0.11 0.11 -0.06 -0.04 2.03 2.15 1th3D1 MET 349 HG2 0.07 -0.05 -0.06 -0.04 2.63 2.54 1th3D1 MET 349 HG3 0.12 0.19 0.03 -0.04 2.56 2.87 1th3D1 MET 349 HE3 0.27 0.10 -0.16 -0.04 2.10 2.27 1th3D1 LEU 350 H -0.44 0.09 -0.13 -0.55 8.37 7.34 1th3D1 LEU 350 HA -0.61 0.04 0.39 -0.75 4.35 3.41 1th3D1 LEU 350 HB2 -1.37 -0.01 0.17 -0.04 1.64 0.39 1th3D1 LEU 350 HB3 -0.42 0.08 0.17 -0.04 1.64 1.43 1th3D1 LEU 350 HG -0.13 0.04 -0.23 -0.04 1.64 1.28 1th3D1 LEU 350 HD13 -0.03 0.01 0.03 -0.04 0.93 0.89 1th3D1 LEU 350 HD23 -0.07 -0.01 0.12 -0.04 0.89 0.89 1th3D1 GLN 351 H -0.17 0.71 -0.17 -0.55 8.47 8.30 1th3D1 GLN 351 HA -0.07 0.01 0.35 -0.75 4.36 3.91 1th3D1 GLN 351 HB2 -0.08 0.17 0.22 -0.04 2.15 2.42 1th3D1 GLN 351 HB3 -0.06 -0.09 0.01 -0.04 2.02 1.83 1th3D1 GLN 351 HG2 -0.14 0.17 -0.13 -0.04 2.40 2.26 1th3D1 GLN 351 HG3 -0.13 -0.05 -0.11 -0.04 2.39 2.06 1th3D1 GLN 351 HE21 -0.05 -0.03 -0.10 -0.04 6.97 6.75 1th3D1 GLN 351 HE22 -0.09 0.23 -0.04 -0.04 7.69 7.75 1th3D1 GLY 352 H -0.05 0.50 -0.12 -0.55 8.43 8.22 1th3D1 GLY 352 HA2 0.05 0.02 0.48 -0.51 4.01 4.04 1th3D1 GLY 352 HA3 0.02 -0.07 0.37 -0.51 4.01 3.82 1th3D1 ARG 353 H -0.04 0.48 -0.05 -0.55 8.46 8.30 1th3D1 ARG 353 HA 0.13 -0.08 0.48 -0.75 4.34 4.12 1th3D1 ARG 353 HB2 -0.06 0.19 0.16 -0.04 1.90 2.16 1th3D1 ARG 353 HB3 0.06 -0.04 0.10 -0.04 1.80 1.88 1th3D1 ARG 353 HG2 0.06 -0.06 0.02 -0.04 1.67 1.65 1th3D1 ARG 353 HG3 -0.05 0.14 0.02 -0.04 1.67 1.74 1th3D1 ARG 353 HD2 0.12 -0.08 -0.08 -0.04 3.22 3.14 1th3D1 ARG 353 HD3 0.10 0.01 0.00 -0.04 3.22 3.30 1th3D1 LEU 354 H 0.03 0.46 -0.35 -0.55 8.37 7.96 1th3D1 LEU 354 HA 0.04 -0.04 0.33 -0.75 4.35 3.93 1th3D1 LEU 354 HB2 0.05 0.17 0.12 -0.04 1.64 1.95 1th3D1 LEU 354 HB3 0.05 -0.03 0.05 -0.04 1.64 1.67 1th3D1 LEU 354 HG -0.01 0.11 -0.03 -0.04 1.64 1.67 1th3D1 LEU 354 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1th3D1 LEU 354 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 1th3D1 PHE 355 H 0.20 0.33 -0.36 -0.55 8.34 7.96 1th3D1 PHE 355 HA 0.03 0.14 0.67 -0.75 4.62 4.70 1th3D1 PHE 355 HB2 0.00 -0.02 0.07 -0.04 3.15 3.16 1th3D1 PHE 355 HB3 -0.00 0.16 0.20 -0.04 3.06 3.37 1th3D1 PHE 355 HD2 -0.00 0.01 0.01 -0.04 7.28 7.26 1th3D1 PHE 355 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.29 1th3D1 PHE 355 HZ -0.01 0.00 -0.05 -0.04 7.32 7.22 1th3D1 ALA 356 H 0.01 0.30 0.08 -0.55 8.40 8.24 1th3D1 ALA 356 HA -0.72 0.01 0.40 -0.75 4.34 3.28 1th3D1 ALA 356 HB3 -0.21 0.00 0.08 -0.04 1.41 1.25 1th3D1 TYR 357 H 0.26 0.36 -0.01 -0.55 8.29 8.35 1th3D1 TYR 357 HA -0.46 0.03 0.38 -0.75 4.56 3.75 1th3D1 TYR 357 HB2 -0.08 -0.02 0.21 -0.04 3.06 3.13 1th3D1 TYR 357 HB3 -0.14 0.13 0.06 -0.04 2.98 2.98 1th3D1 TYR 357 HD2 -0.06 0.28 0.19 -0.04 7.15 7.51 1th3D1 TYR 357 HE2 -0.10 -0.05 0.02 -0.04 6.85 6.68 1th3D1 PRO 358 HA 0.17 0.08 0.38 -0.51 4.44 4.55 1th3D1 PRO 358 HB2 0.09 0.06 -0.01 -0.04 2.28 2.38 1th3D1 PRO 358 HB3 0.25 0.03 0.04 -0.04 2.02 2.31 1th3D1 PRO 358 HG2 0.09 0.14 0.06 -0.04 2.03 2.28 1th3D1 PRO 358 HG3 0.16 -0.03 0.02 -0.04 2.03 2.14 1th3D1 PRO 358 HD2 -0.00 0.27 -0.21 -0.04 3.68 3.69 1th3D1 PRO 358 HD3 0.12 -0.00 0.07 -0.04 3.65 3.80 1th3D1 ASP 359 H -0.26 0.37 -0.32 -0.55 8.40 7.64 1th3D1 ASP 359 HA -0.12 0.01 0.37 -0.75 4.63 4.13 1th3D1 ASP 359 HB2 -0.84 0.14 0.11 -0.04 2.71 2.08 1th3D1 ASP 359 HB3 -0.72 0.05 0.18 -0.04 2.70 2.17 1th3D1 THR 360 H -0.35 0.80 0.04 -0.55 8.28 8.21 1th3D1 THR 360 HA -0.10 0.01 0.48 -0.75 4.39 4.03 1th3D1 THR 360 HB -0.27 -0.02 0.10 -0.04 4.32 4.09 1th3D1 THR 360 HG23 -0.46 0.06 -0.04 -0.04 1.22 0.74 1th3D1 HIS 361 H -0.37 0.56 -0.25 -0.55 8.41 7.80 1th3D1 HIS 361 HA -0.36 0.02 0.43 -0.75 4.63 3.96 1th3D1 HIS 361 HB2 -0.74 0.07 0.14 -0.04 3.26 2.70 1th3D1 HIS 361 HB3 -1.96 -0.05 -0.03 -0.04 3.20 1.12 1th3D1 HIS 361 HD2 -0.22 -0.01 -0.07 -0.04 6.97 6.63 1th3D1 HIS 361 HE1 0.14 0.09 -0.58 -0.04 7.75 7.36 1th3D1 ARG 362 H -0.13 0.49 -0.36 -0.55 8.46 7.91 1th3D1 ARG 362 HA 0.06 0.16 0.18 -0.75 4.34 3.99 1th3D1 ARG 362 HB2 0.02 0.26 0.17 -0.04 1.90 2.30 1th3D1 ARG 362 HB3 0.07 -0.11 -0.04 -0.04 1.80 1.67 1th3D1 ARG 362 HG2 0.19 -0.03 0.03 -0.04 1.67 1.82 1th3D1 ARG 362 HG3 0.22 0.12 0.03 -0.04 1.67 2.00 1th3D1 ARG 362 HD2 0.06 -0.00 -0.01 -0.04 3.22 3.22 1th3D1 ARG 362 HD3 0.09 -0.07 -0.00 -0.04 3.22 3.20 1th3D1 HIS 363 H 0.03 0.23 -0.32 -0.55 8.41 7.80 1th3D1 HIS 363 HA -0.02 0.10 0.63 -0.75 4.63 4.59 1th3D1 HIS 363 HB2 -0.03 -0.07 0.03 -0.04 3.26 3.16 1th3D1 HIS 363 HB3 -0.06 0.03 0.13 -0.04 3.20 3.25 1th3D1 HIS 363 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.89 1th3D1 HIS 363 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.59 1th3D1 ARG 364 H -0.08 0.64 0.07 -0.55 8.46 8.54 1th3D1 ARG 364 HA -0.33 0.05 0.56 -0.75 4.34 3.87 1th3D1 ARG 364 HB2 -0.04 -0.08 0.04 -0.04 1.90 1.78 1th3D1 ARG 364 HB3 -0.07 -0.04 0.05 -0.04 1.80 1.71 1th3D1 ARG 364 HG2 -0.08 0.01 -0.18 -0.04 1.67 1.39 1th3D1 ARG 364 HG3 -0.07 0.10 -0.04 -0.04 1.67 1.61 1th3D1 ARG 364 HD2 -0.01 -0.02 -0.45 -0.04 3.22 2.70 1th3D1 ARG 364 HD3 -0.01 -0.17 -0.19 -0.04 3.22 2.81 1th3D1 LEU 365 H -0.13 0.33 -0.03 -0.55 8.37 7.99 1th3D1 LEU 365 HA -0.06 0.14 0.80 -0.75 4.35 4.48 1th3D1 LEU 365 HB2 -0.10 0.11 0.15 -0.04 1.64 1.76 1th3D1 LEU 365 HB3 -0.01 -0.08 0.00 -0.04 1.64 1.51 1th3D1 LEU 365 HG -0.14 -0.10 -0.08 -0.04 1.64 1.28 1th3D1 LEU 365 HD13 -0.24 0.01 -0.07 -0.04 0.93 0.58 1th3D1 LEU 365 HD23 -0.13 0.03 -0.08 -0.04 0.89 0.67 1th3D1 GLY 366 H -0.03 0.35 0.04 -0.55 8.43 8.25 1th3D1 GLY 366 HA2 0.02 0.14 0.34 -0.51 4.01 4.00 1th3D1 GLY 366 HA3 0.04 0.10 0.74 -0.51 4.01 4.37 1th3D1 PRO 367 HA 0.13 0.04 0.45 -0.51 4.44 4.55 1th3D1 PRO 367 HB2 0.05 0.06 0.03 -0.04 2.28 2.37 1th3D1 PRO 367 HB3 0.06 -0.01 0.13 -0.04 2.02 2.15 1th3D1 PRO 367 HG2 0.04 -0.02 0.13 -0.04 2.03 2.13 1th3D1 PRO 367 HG3 0.05 0.03 0.12 -0.04 2.03 2.19 1th3D1 PRO 367 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 1th3D1 PRO 367 HD3 0.04 0.20 0.24 -0.04 3.65 4.09 1th3D1 ASN 368 H 0.07 0.15 -0.46 -0.55 8.53 7.74 1th3D1 ASN 368 HA -0.02 0.17 0.73 -0.75 4.76 4.88 1th3D1 ASN 368 HB2 0.02 0.19 -0.04 -0.04 2.88 3.01 1th3D1 ASN 368 HB3 -0.00 -0.07 0.10 -0.04 2.79 2.77 1th3D1 ASN 368 HD21 0.00 0.27 -0.20 -0.04 7.03 7.06 1th3D1 ASN 368 HD22 0.01 0.29 -0.68 -0.04 7.74 7.32 1th3D1 TYR 369 H 0.29 0.57 -0.38 -0.55 8.29 8.22 1th3D1 TYR 369 HA -0.04 0.05 0.22 -0.75 4.56 4.03 1th3D1 TYR 369 HB2 -0.10 0.02 -0.01 -0.04 3.06 2.93 1th3D1 TYR 369 HB3 -0.04 0.16 0.01 -0.04 2.98 3.08 1th3D1 TYR 369 HD2 -0.10 0.15 -0.17 -0.04 7.15 6.99 1th3D1 TYR 369 HE2 -0.03 0.02 -0.11 -0.04 6.85 6.69 1th3D1 LEU 370 H -0.81 0.15 -0.30 -0.55 8.37 6.86 1th3D1 LEU 370 HA -0.36 0.11 0.20 -0.75 4.35 3.55 1th3D1 LEU 370 HB2 -0.36 -0.01 -0.07 -0.04 1.64 1.16 1th3D1 LEU 370 HB3 -0.25 0.02 0.00 -0.04 1.64 1.37 1th3D1 LEU 370 HG -1.36 -0.04 -0.05 -0.04 1.64 0.15 1th3D1 LEU 370 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.62 1th3D1 LEU 370 HD23 -0.22 0.01 -0.02 -0.04 0.89 0.62 1th3D1 GLN 371 H -0.11 0.43 -0.88 -0.55 8.47 7.36 1th3D1 GLN 371 HA -0.06 0.07 0.61 -0.75 4.36 4.23 1th3D1 GLN 371 HB2 -0.04 0.45 0.10 -0.04 2.15 2.61 1th3D1 GLN 371 HB3 -0.02 -0.13 0.01 -0.04 2.02 1.84 1th3D1 GLN 371 HG2 -0.04 -0.08 -0.04 -0.04 2.40 2.20 1th3D1 GLN 371 HG3 -0.06 -0.03 -0.17 -0.04 2.39 2.09 1th3D1 GLN 371 HE21 -0.02 0.07 -0.05 -0.04 6.97 6.92 1th3D1 GLN 371 HE22 -0.04 -0.03 -0.09 -0.04 7.69 7.48 1th3D1 ILE 372 H -0.04 0.78 -0.04 -0.55 8.25 8.40 1th3D1 ILE 372 HA -0.00 0.05 0.46 -0.75 4.18 3.93 1th3D1 ILE 372 HB -0.03 0.04 0.10 -0.04 1.89 1.95 1th3D1 ILE 372 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 1th3D1 ILE 372 HG13 0.01 0.04 0.11 -0.04 1.21 1.33 1th3D1 ILE 372 HG23 -0.03 -0.08 -0.07 -0.04 0.93 0.71 1th3D1 ILE 372 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 1th3D1 PRO 373 HA 0.02 0.08 0.35 -0.51 4.44 4.38 1th3D1 PRO 373 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 1th3D1 PRO 373 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1th3D1 PRO 373 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 1th3D1 PRO 373 HG3 0.00 0.04 0.12 -0.04 2.03 2.15 1th3D1 PRO 373 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1th3D1 PRO 373 HD3 0.00 0.20 0.27 -0.04 3.65 4.08 1th3D1 VAL 374 H -0.02 0.11 -0.21 -0.55 8.24 7.57 1th3D1 VAL 374 HA -0.01 0.02 0.29 -0.75 4.13 3.68 1th3D1 VAL 374 HB -0.01 -0.01 0.08 -0.04 2.12 2.15 1th3D1 VAL 374 HG13 -0.08 -0.02 -0.36 -0.04 0.97 0.46 1th3D1 VAL 374 HG23 0.10 0.06 0.05 -0.04 0.95 1.11 1th3D1 ASN 375 H -0.04 0.24 -0.41 -0.55 8.53 7.78 1th3D1 ASN 375 HA -0.12 0.09 0.69 -0.75 4.76 4.66 1th3D1 ASN 375 HB2 -0.08 0.15 -0.04 -0.04 2.88 2.87 1th3D1 ASN 375 HB3 -0.11 -0.09 -0.01 -0.04 2.79 2.54 1th3D1 ASN 375 HD21 -0.12 0.45 -0.08 -0.04 7.03 7.24 1th3D1 ASN 375 HD22 -0.04 0.03 -0.03 -0.04 7.74 7.67 1th3D1 CYS 376 H -0.00 0.38 -0.22 -0.55 8.50 8.11 1th3D1 CYS 376 HA -0.05 0.25 0.39 -0.75 4.58 4.42 1th3D1 CYS 376 HB2 0.00 0.07 -0.25 -0.04 2.97 2.75 1th3D1 CYS 376 HB3 0.06 -0.04 0.00 -0.04 2.97 2.95 1th3D1 PRO 377 HA -0.05 0.11 0.59 -0.51 4.44 4.58 1th3D1 PRO 377 HB2 -0.03 -0.09 0.15 -0.04 2.28 2.28 1th3D1 PRO 377 HB3 -0.07 -0.03 0.06 -0.04 2.02 1.94 1th3D1 PRO 377 HG2 -0.04 -0.04 0.04 -0.04 2.03 1.94 1th3D1 PRO 377 HG3 -0.07 0.04 0.08 -0.04 2.03 2.04 1th3D1 PRO 377 HD2 -0.02 0.04 0.03 -0.04 3.68 3.68 1th3D1 PRO 377 HD3 -0.07 0.26 0.21 -0.04 3.65 4.01 1th3D1 TYR 378 H -0.07 0.53 -0.16 -0.55 8.29 8.03 1th3D1 TYR 378 HA -0.00 0.09 0.31 -0.75 4.56 4.21 1th3D1 TYR 378 HB2 -0.05 -0.06 0.08 -0.04 3.06 3.00 1th3D1 TYR 378 HB3 -0.04 0.05 0.01 -0.04 2.98 2.96 1th3D1 TYR 378 HD2 -0.11 0.09 -0.46 -0.04 7.15 6.62 1th3D1 TYR 378 HE2 -0.37 -0.01 -0.04 -0.04 6.85 6.39 1th3D1 ARG 379 H 0.05 -0.01 -0.51 -0.55 8.46 7.44 1th3D1 ARG 379 HA 0.22 0.09 0.67 -0.75 4.34 4.57 1th3D1 ARG 379 HB2 0.08 0.25 -0.32 -0.04 1.90 1.87 1th3D1 ARG 379 HB3 0.11 -0.13 -0.28 -0.04 1.80 1.46 1th3D1 ARG 379 HG2 0.16 -0.14 -0.13 -0.04 1.67 1.52 1th3D1 ARG 379 HG3 0.17 0.64 -0.01 -0.04 1.67 2.43 1th3D1 ARG 379 HD2 0.26 -0.01 -0.05 -0.04 3.22 3.38 1th3D1 ARG 379 HD3 0.41 -0.05 0.01 -0.04 3.22 3.54 1th3D1 ALA 380 H 0.04 0.05 -0.04 -0.55 8.40 7.90 1th3D1 ALA 380 HA 0.02 0.13 0.68 -0.75 4.34 4.42 1th3D1 ALA 380 HB3 -0.01 -0.08 -0.08 -0.04 1.41 1.20 1th3D1 ARG 381 H -0.01 0.15 0.11 -0.55 8.46 8.16 1th3D1 ARG 381 HA -0.00 0.20 0.88 -0.75 4.34 4.67 1th3D1 ARG 381 HB2 -0.00 0.04 -0.01 -0.04 1.90 1.88 1th3D1 ARG 381 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.85 1th3D1 ARG 381 HG2 -0.02 -0.05 -0.08 -0.04 1.67 1.48 1th3D1 ARG 381 HG3 -0.03 -0.01 -0.59 -0.04 1.67 1.00 1th3D1 ARG 381 HD2 -0.03 0.00 -0.12 -0.04 3.22 3.03 1th3D1 ARG 381 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 1th3D1 VAL 382 H -0.02 0.21 0.07 -0.55 8.24 7.95 1th3D1 VAL 382 HA -0.05 0.07 0.52 -0.75 4.13 3.92 1th3D1 VAL 382 HB -0.04 -0.03 0.13 -0.04 2.12 2.15 1th3D1 VAL 382 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 1th3D1 VAL 382 HG23 -0.04 0.04 -0.04 -0.04 0.95 0.87 1th3D1 ALA 383 H -0.07 0.29 0.18 -0.55 8.40 8.25 1th3D1 ALA 383 HA -0.12 0.11 0.75 -0.75 4.34 4.33 1th3D1 ALA 383 HB3 -0.10 0.01 0.01 -0.04 1.41 1.29 1th3D1 ASN 384 H -0.22 0.34 0.14 -0.55 8.53 8.25 1th3D1 ASN 384 HA -0.36 0.13 0.41 -0.75 4.76 4.19 1th3D1 ASN 384 HB2 -0.07 -0.11 0.14 -0.04 2.88 2.80 1th3D1 ASN 384 HB3 -0.10 0.16 -0.19 -0.04 2.79 2.62 1th3D1 ASN 384 HD21 -0.06 0.05 -0.15 -0.04 7.03 6.84 1th3D1 ASN 384 HD22 -0.07 0.03 -0.21 -0.04 7.74 7.45 1th3D1 TYR 385 H 0.02 0.11 0.03 -0.55 8.29 7.90 1th3D1 TYR 385 HA -0.01 0.32 0.81 -0.75 4.56 4.92 1th3D1 TYR 385 HB2 -0.00 -0.07 0.02 -0.04 3.06 2.96 1th3D1 TYR 385 HB3 0.04 0.24 0.06 -0.04 2.98 3.28 1th3D1 TYR 385 HD2 -0.10 -0.06 -0.32 -0.04 7.15 6.63 1th3D1 TYR 385 HE2 -0.35 0.01 -0.20 -0.04 6.85 6.26 1th3D1 GLN 386 H -0.02 0.08 -0.29 -0.55 8.47 7.69 1th3D1 GLN 386 HA 0.05 0.12 0.77 -0.75 4.36 4.55 1th3D1 GLN 386 HB2 -0.01 -0.02 -0.01 -0.04 2.15 2.07 1th3D1 GLN 386 HB3 0.01 0.08 -0.04 -0.04 2.02 2.03 1th3D1 GLN 386 HG2 0.04 0.03 -0.06 -0.04 2.40 2.37 1th3D1 GLN 386 HG3 0.03 -0.14 -0.13 -0.04 2.39 2.10 1th3D1 GLN 386 HE21 -0.00 0.03 -0.05 -0.04 6.97 6.91 1th3D1 GLN 386 HE22 0.01 -0.05 -0.06 -0.04 7.69 7.55 1th3D1 ARG 387 H 0.03 0.16 0.13 -0.55 8.46 8.23 1th3D1 ARG 387 HA 0.00 0.22 0.75 -0.75 4.34 4.56 1th3D1 ARG 387 HB2 0.03 -0.06 -0.06 -0.04 1.90 1.78 1th3D1 ARG 387 HB3 0.02 -0.10 0.11 -0.04 1.80 1.79 1th3D1 ARG 387 HG2 0.04 -0.05 -0.75 -0.04 1.67 0.87 1th3D1 ARG 387 HG3 0.04 -0.04 -0.13 -0.04 1.67 1.50 1th3D1 ARG 387 HD2 0.00 0.00 0.05 -0.04 3.22 3.23 1th3D1 ARG 387 HD3 -0.01 0.11 -0.03 -0.04 3.22 3.24 1th3D1 ASP 388 H 0.01 0.14 0.11 -0.55 8.40 8.11 1th3D1 ASP 388 HA 0.01 0.04 0.32 -0.75 4.63 4.25 1th3D1 ASP 388 HB2 0.02 0.13 -0.08 -0.04 2.71 2.73 1th3D1 ASP 388 HB3 0.01 -0.13 0.17 -0.04 2.70 2.71 1th3D1 GLY 389 H 0.02 -0.02 0.10 -0.55 8.43 7.97 1th3D1 GLY 389 HA2 0.02 -0.02 0.38 -0.51 4.01 3.88 1th3D1 GLY 389 HA3 0.02 0.19 0.52 -0.51 4.01 4.23 1th3D1 PRO 390 HA 0.01 -0.03 0.41 -0.51 4.44 4.32 1th3D1 PRO 390 HB2 0.02 0.09 -0.02 -0.04 2.28 2.33 1th3D1 PRO 390 HB3 0.01 -0.01 0.11 -0.04 2.02 2.10 1th3D1 PRO 390 HG2 0.03 0.04 0.11 -0.04 2.03 2.16 1th3D1 PRO 390 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1th3D1 PRO 390 HD2 0.03 0.11 0.21 -0.04 3.68 3.99 1th3D1 PRO 390 HD3 0.02 0.08 0.16 -0.04 3.65 3.86 1th3D1 MET 391 H 0.01 0.05 0.12 -0.55 8.47 8.10 1th3D1 MET 391 HA 0.01 -0.02 0.29 -0.75 4.52 4.05 1th3D1 MET 391 HB2 0.02 0.12 -0.25 -0.04 2.15 2.00 1th3D1 MET 391 HB3 0.02 0.01 0.14 -0.04 2.03 2.16 1th3D1 MET 391 HG2 0.01 -0.09 -0.05 -0.04 2.63 2.46 1th3D1 MET 391 HG3 0.02 0.08 -0.05 -0.04 2.56 2.57 1th3D1 MET 391 HE3 0.02 0.01 -0.04 -0.04 2.10 2.05 1th3D1 CYS 392 H 0.01 0.01 -0.11 -0.55 8.50 7.86 1th3D1 CYS 392 HA -0.00 0.12 0.50 -0.75 4.58 4.44 1th3D1 CYS 392 HB2 0.00 0.13 -0.05 -0.04 2.97 3.01 1th3D1 CYS 392 HB3 0.00 -0.10 0.05 -0.04 2.97 2.89 1th3D1 MET 393 H -0.01 0.17 0.17 -0.55 8.47 8.26 1th3D1 MET 393 HA 0.00 0.13 0.63 -0.75 4.52 4.52 1th3D1 MET 393 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 1th3D1 MET 393 HB3 -0.00 -0.13 0.14 -0.04 2.03 2.00 1th3D1 MET 393 HG2 0.00 0.16 -0.02 -0.04 2.63 2.73 1th3D1 MET 393 HG3 0.01 0.02 -0.02 -0.04 2.56 2.52 1th3D1 MET 393 HE3 0.01 -0.02 -0.52 -0.04 2.10 1.53 1th3D1 MET 394 H -0.00 0.09 0.14 -0.55 8.47 8.15 1th3D1 MET 394 HA -0.01 0.03 0.35 -0.75 4.52 4.14 1th3D1 MET 394 HB2 -0.02 0.27 -0.10 -0.04 2.15 2.26 1th3D1 MET 394 HB3 -0.01 -0.30 0.29 -0.04 2.03 1.96 1th3D1 MET 394 HG2 -0.01 -0.01 0.07 -0.04 2.63 2.64 1th3D1 MET 394 HG3 -0.01 -0.02 -0.10 -0.04 2.56 2.38 1th3D1 MET 394 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.03 1th3D1 ASP 395 H -0.01 0.08 0.20 -0.55 8.40 8.12 1th3D1 ASP 395 HA -0.01 0.31 0.84 -0.75 4.63 5.02 1th3D1 ASP 395 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.78 1th3D1 ASP 395 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 1th3D1 ASN 396 H -0.02 0.21 -0.02 -0.55 8.53 8.17 1th3D1 ASN 396 HA -0.02 0.09 0.29 -0.75 4.76 4.37 1th3D1 ASN 396 HB2 -0.00 0.02 -0.25 -0.04 2.88 2.60 1th3D1 ASN 396 HB3 -0.00 0.19 0.22 -0.04 2.79 3.16 1th3D1 ASN 396 HD21 0.01 -0.26 0.13 -0.04 7.03 6.86 1th3D1 ASN 396 HD22 0.00 0.06 0.04 -0.04 7.74 7.80 1th3D1 GLN 397 H -0.03 -0.06 -0.14 -0.55 8.47 7.70 1th3D1 GLN 397 HA -0.04 -0.05 0.25 -0.75 4.36 3.78 1th3D1 GLN 397 HB2 -0.05 0.10 -0.47 -0.04 2.15 1.69 1th3D1 GLN 397 HB3 -0.05 0.04 0.20 -0.04 2.02 2.17 1th3D1 GLN 397 HG2 -0.11 -0.01 0.09 -0.04 2.40 2.34 1th3D1 GLN 397 HG3 -0.07 -0.04 0.09 -0.04 2.39 2.33 1th3D1 GLN 397 HE21 -0.06 0.07 -0.07 -0.04 6.97 6.86 1th3D1 GLN 397 HE22 -0.05 -0.03 -0.27 -0.04 7.69 7.30 1th3D1 GLY 398 H -0.01 0.06 -0.63 -0.55 8.43 7.30 1th3D1 GLY 398 HA2 -0.01 0.09 0.28 -0.51 4.01 3.87 1th3D1 GLY 398 HA3 -0.01 -0.13 0.32 -0.51 4.01 3.68 1th3D1 GLY 399 H -0.00 0.02 0.15 -0.55 8.43 8.05 1th3D1 GLY 399 HA2 0.00 0.21 0.70 -0.51 4.01 4.41 1th3D1 GLY 399 HA3 -0.00 -0.10 0.36 -0.51 4.01 3.76 1th3D1 ALA 400 H -0.01 0.46 -0.16 -0.55 8.40 8.14 1th3D1 ALA 400 HA 0.01 -0.00 0.49 -0.75 4.34 4.09 1th3D1 ALA 400 HB3 -0.02 0.01 0.10 -0.04 1.41 1.45 1th3D1 PRO 401 HA 0.10 -0.04 0.41 -0.51 4.44 4.40 1th3D1 PRO 401 HB2 0.07 0.06 0.03 -0.04 2.28 2.41 1th3D1 PRO 401 HB3 -0.04 -0.08 0.09 -0.04 2.02 1.96 1th3D1 PRO 401 HG2 0.09 -0.02 0.02 -0.04 2.03 2.08 1th3D1 PRO 401 HG3 -0.04 0.02 0.11 -0.04 2.03 2.07 1th3D1 PRO 401 HD2 0.04 0.11 0.17 -0.04 3.68 3.96 1th3D1 PRO 401 HD3 0.02 0.14 0.24 -0.04 3.65 4.02 1th3D1 ASN 402 H 0.24 0.03 0.16 -0.55 8.53 8.41 1th3D1 ASN 402 HA 0.27 0.27 0.72 -0.75 4.76 5.26 1th3D1 ASN 402 HB2 0.14 0.01 0.09 -0.04 2.88 3.08 1th3D1 ASN 402 HB3 0.11 0.12 0.01 -0.04 2.79 2.99 1th3D1 ASN 402 HD21 0.05 -0.06 -0.02 -0.04 7.03 6.96 1th3D1 ASN 402 HD22 0.06 0.06 -0.01 -0.04 7.74 7.80 1th3D1 TYR 403 H 0.28 -0.01 -0.10 -0.55 8.29 7.91 1th3D1 TYR 403 HA -0.03 0.27 0.98 -0.75 4.56 5.03 1th3D1 TYR 403 HB2 -0.04 0.03 0.03 -0.04 3.06 3.04 1th3D1 TYR 403 HB3 0.00 -0.02 -0.04 -0.04 2.98 2.88 1th3D1 TYR 403 HD2 -0.00 0.01 -0.03 -0.04 7.15 7.09 1th3D1 TYR 403 HE2 -0.01 0.00 0.04 -0.04 6.85 6.84 1th3D1 TYR 404 H -0.04 0.24 0.10 -0.55 8.29 8.04 1th3D1 TYR 404 HA -0.51 -0.06 0.51 -0.75 4.56 3.75 1th3D1 TYR 404 HB2 -2.05 0.10 -0.35 -0.04 3.06 0.73 1th3D1 TYR 404 HB3 -0.49 -0.01 -0.01 -0.04 2.98 2.42 1th3D1 TYR 404 HD2 -0.21 0.01 -0.05 -0.04 7.15 6.85 1th3D1 TYR 404 HE2 -0.01 0.01 0.02 -0.04 6.85 6.83 1th3D1 PRO 405 HA -0.81 0.11 0.38 -0.51 4.44 3.62 1th3D1 PRO 405 HB2 -0.31 0.08 0.05 -0.04 2.28 2.06 1th3D1 PRO 405 HB3 -0.77 0.03 0.12 -0.04 2.02 1.36 1th3D1 PRO 405 HG2 -0.18 0.00 0.01 -0.04 2.03 1.82 1th3D1 PRO 405 HG3 -0.27 0.02 0.08 -0.04 2.03 1.81 1th3D1 PRO 405 HD2 -0.17 0.08 0.30 -0.04 3.68 3.85 1th3D1 PRO 405 HD3 -0.37 0.09 0.24 -0.04 3.65 3.56 1th3D1 ASN 406 H -0.17 0.24 0.19 -0.55 8.53 8.25 1th3D1 ASN 406 HA -0.07 0.18 0.66 -0.75 4.76 4.77 1th3D1 ASN 406 HB2 -0.38 -0.09 0.12 -0.04 2.88 2.48 1th3D1 ASN 406 HB3 -0.98 0.28 -0.20 -0.04 2.79 1.85 1th3D1 ASN 406 HD21 0.20 -0.03 -0.05 -0.04 7.03 7.12 1th3D1 ASN 406 HD22 -0.03 0.34 -0.03 -0.04 7.74 7.98 1th3D1 SER 407 H 0.30 0.19 0.08 -0.55 8.46 8.50 1th3D1 SER 407 HA -0.08 0.23 0.95 -0.75 4.49 4.84 1th3D1 SER 407 HB2 -0.21 0.01 0.09 -0.04 3.95 3.80 1th3D1 SER 407 HB3 -0.26 0.02 0.22 -0.04 3.93 3.87 1th3D1 PHE 408 H 0.20 0.10 -0.16 -0.55 8.34 7.93 1th3D1 PHE 408 HA 0.02 0.28 0.98 -0.75 4.62 5.14 1th3D1 PHE 408 HB2 0.02 0.01 0.10 -0.04 3.15 3.23 1th3D1 PHE 408 HB3 0.03 0.07 0.19 -0.04 3.06 3.31 1th3D1 PHE 408 HD2 0.05 -0.11 -0.02 -0.04 7.28 7.15 1th3D1 PHE 408 HE2 0.10 -0.01 -0.02 -0.04 7.38 7.42 1th3D1 PHE 408 HZ 0.06 -0.00 -0.02 -0.04 7.32 7.32 1th3D1 SER 409 H 0.03 0.09 -0.16 -0.55 8.46 7.88 1th3D1 SER 409 HA 0.04 0.03 0.27 -0.75 4.49 4.08 1th3D1 SER 409 HB2 0.06 0.15 -0.09 -0.04 3.95 4.04 1th3D1 SER 409 HB3 0.03 0.01 0.13 -0.04 3.93 4.07 1th3D1 ALA 410 H 0.10 -0.03 -0.10 -0.55 8.40 7.83 1th3D1 ALA 410 HA 0.04 0.22 0.76 -0.75 4.34 4.61 1th3D1 ALA 410 HB3 0.16 0.01 -0.03 -0.04 1.41 1.51 1th3D1 PRO 411 HA -0.02 -0.04 0.35 -0.51 4.44 4.22 1th3D1 PRO 411 HB2 -0.27 -0.01 -0.16 -0.04 2.28 1.81 1th3D1 PRO 411 HB3 -0.14 0.11 -0.05 -0.04 2.02 1.89 1th3D1 PRO 411 HG2 -0.49 0.11 -0.07 -0.04 2.03 1.53 1th3D1 PRO 411 HG3 -0.19 0.01 0.00 -0.04 2.03 1.81 1th3D1 PRO 411 HD2 -0.09 0.11 0.19 -0.04 3.68 3.86 1th3D1 PRO 411 HD3 -0.06 0.13 0.15 -0.04 3.65 3.83 1th3D1 GLU 412 H 0.02 0.12 0.17 -0.55 8.60 8.37 1th3D1 GLU 412 HA 0.12 0.18 1.02 -0.75 4.29 4.86 1th3D1 GLU 412 HB2 0.06 -0.03 0.07 -0.04 2.09 2.15 1th3D1 GLU 412 HB3 0.09 0.04 0.01 -0.04 1.99 2.09 1th3D1 GLU 412 HG2 0.05 -0.08 0.06 -0.04 2.34 2.32 1th3D1 GLU 412 HG3 0.14 0.12 0.02 -0.04 2.34 2.57 1th3D1 HIS 413 H 0.17 0.02 0.13 -0.55 8.41 8.18 1th3D1 HIS 413 HA 0.01 0.13 0.35 -0.75 4.63 4.37 1th3D1 HIS 413 HB2 0.05 -0.09 0.26 -0.04 3.26 3.44 1th3D1 HIS 413 HB3 0.13 0.02 0.19 -0.04 3.20 3.49 1th3D1 HIS 413 HD2 0.12 0.04 0.02 -0.04 6.97 7.10 1th3D1 HIS 413 HE1 0.04 -0.01 0.01 -0.04 7.75 7.74 1th3D1 GLN 414 H -0.07 0.11 -0.03 -0.55 8.47 7.93 1th3D1 GLN 414 HA 0.02 0.10 0.50 -0.75 4.36 4.23 1th3D1 GLN 414 HB2 0.00 0.06 -0.10 -0.04 2.15 2.06 1th3D1 GLN 414 HB3 -0.02 -0.19 0.19 -0.04 2.02 1.96 1th3D1 GLN 414 HG2 0.02 0.36 0.14 -0.04 2.40 2.89 1th3D1 GLN 414 HG3 -0.00 0.02 0.04 -0.04 2.39 2.41 1th3D1 GLN 414 HE21 0.01 -0.06 0.04 -0.04 6.97 6.92 1th3D1 GLN 414 HE22 0.03 0.14 0.09 -0.04 7.69 7.91 1th3D1 PRO 415 HA -0.17 0.07 0.31 -0.51 4.44 4.14 1th3D1 PRO 415 HB2 -0.04 0.02 0.02 -0.04 2.28 2.25 1th3D1 PRO 415 HB3 -0.07 0.05 0.06 -0.04 2.02 2.02 1th3D1 PRO 415 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 1th3D1 PRO 415 HG3 -0.18 0.04 0.06 -0.04 2.03 1.91 1th3D1 PRO 415 HD2 0.01 0.15 0.07 -0.04 3.68 3.87 1th3D1 PRO 415 HD3 -0.18 0.05 0.02 -0.04 3.65 3.50 1th3D1 SER 416 H -0.03 0.03 -0.36 -0.55 8.46 7.56 1th3D1 SER 416 HA -0.02 0.05 0.39 -0.75 4.49 4.16 1th3D1 SER 416 HB2 -0.01 0.04 0.01 -0.04 3.95 3.94 1th3D1 SER 416 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.91 1th3D1 ALA 417 H -0.03 0.19 -0.17 -0.55 8.40 7.84 1th3D1 ALA 417 HA -0.03 0.09 0.61 -0.75 4.34 4.26 1th3D1 ALA 417 HB3 -0.03 -0.01 0.17 -0.04 1.41 1.50 1th3D1 LEU 418 H -0.02 0.45 -0.32 -0.55 8.37 7.93 1th3D1 LEU 418 HA -0.02 0.07 0.81 -0.75 4.35 4.46 1th3D1 LEU 418 HB2 -0.04 0.28 0.07 -0.04 1.64 1.90 1th3D1 LEU 418 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.61 1th3D1 LEU 418 HG -0.04 -0.05 0.03 -0.04 1.64 1.54 1th3D1 LEU 418 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.84 1th3D1 LEU 418 HD23 -0.00 -0.13 0.08 -0.04 0.89 0.80 1th3D1 GLU 419 H 0.01 0.05 0.11 -0.55 8.60 8.23 1th3D1 GLU 419 HA 0.04 0.06 0.36 -0.75 4.29 4.01 1th3D1 GLU 419 HB2 0.02 -0.06 0.02 -0.04 2.09 2.03 1th3D1 GLU 419 HB3 0.04 0.07 -0.04 -0.04 1.99 2.02 1th3D1 GLU 419 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 1th3D1 GLU 419 HG3 0.03 0.07 0.03 -0.04 2.34 2.42 1th3D1 HIS 420 H 0.16 0.11 0.10 -0.55 8.41 8.23 1th3D1 HIS 420 HA 0.01 0.13 0.61 -0.75 4.63 4.63 1th3D1 HIS 420 HB2 0.03 0.05 0.01 -0.04 3.26 3.31 1th3D1 HIS 420 HB3 0.07 -0.05 0.07 -0.04 3.20 3.24 1th3D1 HIS 420 HD2 0.17 -0.04 -0.21 -0.04 6.97 6.85 1th3D1 HIS 420 HE1 -0.16 -0.06 0.06 -0.04 7.75 7.54 1th3D1 ARG 421 H -0.24 0.15 0.14 -0.55 8.46 7.96 1th3D1 ARG 421 HA -0.14 0.09 0.60 -0.75 4.34 4.13 1th3D1 ARG 421 HB2 -0.09 0.00 -0.07 -0.04 1.90 1.70 1th3D1 ARG 421 HB3 -0.06 0.01 0.03 -0.04 1.80 1.74 1th3D1 ARG 421 HG2 -0.08 0.08 0.13 -0.04 1.67 1.77 1th3D1 ARG 421 HG3 -0.13 -0.02 0.12 -0.04 1.67 1.60 1th3D1 ARG 421 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 1th3D1 ARG 421 HD3 -0.03 0.01 0.03 -0.04 3.22 3.19 1th3D1 THR 422 H -0.04 0.20 0.21 -0.55 8.28 8.10 1th3D1 THR 422 HA -0.12 0.16 0.84 -0.75 4.39 4.52 1th3D1 THR 422 HB 0.16 -0.01 -0.05 -0.04 4.32 4.37 1th3D1 THR 422 HG23 -0.10 0.02 0.03 -0.04 1.22 1.12 1th3D1 HIS 423 H -0.12 0.17 0.15 -0.55 8.41 8.07 1th3D1 HIS 423 HA -0.05 0.19 0.97 -0.75 4.63 4.99 1th3D1 HIS 423 HB2 -0.07 0.02 -0.05 -0.04 3.26 3.11 1th3D1 HIS 423 HB3 -0.11 -0.02 0.08 -0.04 3.20 3.10 1th3D1 HIS 423 HD2 -0.03 -0.05 -0.30 -0.04 6.97 6.55 1th3D1 HIS 423 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.70 1th3D1 PHE 424 H -0.40 0.28 0.21 -0.55 8.34 7.88 1th3D1 PHE 424 HA -0.03 0.17 0.82 -0.75 4.62 4.82 1th3D1 PHE 424 HB2 -0.10 -0.01 -0.02 -0.04 3.15 2.98 1th3D1 PHE 424 HB3 -0.05 0.01 -0.02 -0.04 3.06 2.96 1th3D1 PHE 424 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.12 1th3D1 PHE 424 HE2 0.01 0.00 -0.10 -0.04 7.38 7.25 1th3D1 PHE 424 HZ -0.00 -0.00 -0.08 -0.04 7.32 7.20 1th3D1 SER 425 H 0.13 0.31 0.17 -0.55 8.46 8.53 1th3D1 SER 425 HA 0.02 0.16 0.77 -0.75 4.49 4.68 1th3D1 SER 425 HB2 0.12 0.02 -0.24 -0.04 3.95 3.81 1th3D1 SER 425 HB3 0.10 0.00 -0.02 -0.04 3.93 3.97 1th3D1 GLY 426 H 0.07 0.21 0.13 -0.55 8.43 8.30 1th3D1 GLY 426 HA2 0.11 -0.00 0.31 -0.51 4.01 3.91 1th3D1 GLY 426 HA3 0.12 0.21 0.70 -0.51 4.01 4.54 1th3D1 ASP 427 H 0.19 0.13 0.11 -0.55 8.40 8.28 1th3D1 ASP 427 HA 0.06 0.06 0.52 -0.75 4.63 4.52 1th3D1 ASP 427 HB2 0.08 -0.02 0.11 -0.04 2.71 2.83 1th3D1 ASP 427 HB3 -0.01 0.07 -0.10 -0.04 2.70 2.62 1th3D1 VAL 428 H 0.04 0.14 0.18 -0.55 8.24 8.05 1th3D1 VAL 428 HA 0.09 0.07 0.46 -0.75 4.13 3.99 1th3D1 VAL 428 HB 0.00 -0.04 0.22 -0.04 2.12 2.26 1th3D1 VAL 428 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1th3D1 VAL 428 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 1th3D1 GLN 429 H -0.01 0.31 0.30 -0.55 8.47 8.51 1th3D1 GLN 429 HA -0.14 0.12 0.48 -0.75 4.36 4.07 1th3D1 GLN 429 HB2 -0.29 -0.10 0.08 -0.04 2.15 1.80 1th3D1 GLN 429 HB3 -0.24 0.07 -0.33 -0.04 2.02 1.48 1th3D1 GLN 429 HG2 -1.35 0.18 -0.14 -0.04 2.40 1.05 1th3D1 GLN 429 HG3 -1.32 -0.06 -0.47 -0.04 2.39 0.50 1th3D1 GLN 429 HE21 -0.17 -0.01 -0.05 -0.04 6.97 6.70 1th3D1 GLN 429 HE22 -0.29 0.03 -0.08 -0.04 7.69 7.30 1th3D1 ARG 430 H -0.20 0.19 0.08 -0.55 8.46 7.97 1th3D1 ARG 430 HA -0.01 0.13 0.74 -0.75 4.34 4.45 1th3D1 ARG 430 HB2 -0.07 -0.00 0.20 -0.04 1.90 1.98 1th3D1 ARG 430 HB3 -0.02 0.01 0.03 -0.04 1.80 1.79 1th3D1 ARG 430 HG2 -0.02 0.04 -0.03 -0.04 1.67 1.62 1th3D1 ARG 430 HG3 -0.05 -0.03 -0.05 -0.04 1.67 1.50 1th3D1 ARG 430 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 1th3D1 ARG 430 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 1th3D1 PHE 431 H 0.26 0.26 0.09 -0.55 8.34 8.40 1th3D1 PHE 431 HA 0.01 0.09 0.59 -0.75 4.62 4.56 1th3D1 PHE 431 HB2 0.02 -0.01 0.10 -0.04 3.15 3.21 1th3D1 PHE 431 HB3 0.02 0.04 -0.06 -0.04 3.06 3.01 1th3D1 PHE 431 HD2 0.01 0.01 0.04 -0.04 7.28 7.30 1th3D1 PHE 431 HE2 0.01 -0.02 0.04 -0.04 7.38 7.36 1th3D1 PHE 431 HZ 0.02 0.08 0.04 -0.04 7.32 7.41 1th3D1 ASN 432 H 0.10 0.19 0.16 -0.55 8.53 8.44 1th3D1 ASN 432 HA 0.06 0.04 0.49 -0.75 4.76 4.61 1th3D1 ASN 432 HB2 0.04 0.09 0.15 -0.04 2.88 3.12 1th3D1 ASN 432 HB3 0.06 0.03 0.24 -0.04 2.79 3.09 1th3D1 ASN 432 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 1th3D1 ASN 432 HD22 0.04 0.06 0.06 -0.04 7.74 7.86 1th3D1 SER 433 H 0.07 0.27 0.26 -0.55 8.46 8.52 1th3D1 SER 433 HA 0.06 0.17 0.55 -0.75 4.49 4.51 1th3D1 SER 433 HB2 0.05 -0.02 0.17 -0.04 3.95 4.11 1th3D1 SER 433 HB3 0.07 0.09 0.08 -0.04 3.93 4.12 1th3D1 ALA 434 H 0.04 0.06 -0.48 -0.55 8.40 7.47 1th3D1 ALA 434 HA 0.01 0.06 0.36 -0.75 4.34 4.01 1th3D1 ALA 434 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1th3D1 ASN 435 H 0.03 0.17 -0.28 -0.55 8.53 7.90 1th3D1 ASN 435 HA 0.00 0.25 1.01 -0.75 4.76 5.27 1th3D1 ASN 435 HB2 0.03 0.05 0.14 -0.04 2.88 3.05 1th3D1 ASN 435 HB3 0.01 -0.01 0.17 -0.04 2.79 2.93 1th3D1 ASN 435 HD21 0.00 0.03 -0.07 -0.04 7.03 6.95 1th3D1 ASN 435 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67 1th3D1 ASP 436 H 0.02 0.34 -0.33 -0.55 8.40 7.89 1th3D1 ASP 436 HA 0.06 0.14 0.55 -0.75 4.63 4.63 1th3D1 ASP 436 HB2 0.03 0.04 0.13 -0.04 2.71 2.87 1th3D1 ASP 436 HB3 0.07 -0.02 0.25 -0.04 2.70 2.96 1th3D1 ASP 437 H 0.03 0.34 -0.75 -0.55 8.40 7.47 1th3D1 ASP 437 HA 0.03 -0.04 0.37 -0.75 4.63 4.23 1th3D1 ASP 437 HB2 0.15 0.07 -0.02 -0.04 2.71 2.87 1th3D1 ASP 437 HB3 0.18 0.28 0.06 -0.04 2.70 3.18 1th3D1 ASN 438 H -0.03 0.16 0.01 -0.55 8.53 8.12 1th3D1 ASN 438 HA -0.11 0.27 0.80 -0.75 4.76 4.96 1th3D1 ASN 438 HB2 -0.08 0.08 -0.07 -0.04 2.88 2.76 1th3D1 ASN 438 HB3 -0.08 0.04 0.01 -0.04 2.79 2.72 1th3D1 ASN 438 HD21 -0.04 0.11 0.00 -0.04 7.03 7.07 1th3D1 ASN 438 HD22 -0.06 0.01 -0.13 -0.04 7.74 7.51 1th3D1 VAL 439 H -0.05 -0.06 -0.11 -0.55 8.24 7.48 1th3D1 VAL 439 HA -0.04 0.26 0.93 -0.75 4.13 4.52 1th3D1 VAL 439 HB 0.01 0.19 -0.08 -0.04 2.12 2.20 1th3D1 VAL 439 HG13 -0.04 0.00 -0.31 -0.04 0.97 0.59 1th3D1 VAL 439 HG23 0.01 -0.06 0.02 -0.04 0.95 0.88 1th3D1 THR 440 H 0.01 0.03 0.11 -0.55 8.28 7.88 1th3D1 THR 440 HA 0.07 0.15 0.44 -0.75 4.39 4.30 1th3D1 THR 440 HB 0.15 -0.03 0.17 -0.04 4.32 4.58 1th3D1 THR 440 HG23 0.32 0.03 -0.10 -0.04 1.22 1.43 1th3D1 GLN 441 H -0.18 0.16 -0.07 -0.55 8.47 7.83 1th3D1 GLN 441 HA -0.02 0.08 0.42 -0.75 4.36 4.10 1th3D1 GLN 441 HB2 -0.51 0.07 0.07 -0.04 2.15 1.74 1th3D1 GLN 441 HB3 -0.38 0.03 0.03 -0.04 2.02 1.66 1th3D1 GLN 441 HG2 0.02 0.00 0.04 -0.04 2.40 2.42 1th3D1 GLN 441 HG3 -0.45 0.01 0.06 -0.04 2.39 1.97 1th3D1 GLN 441 HE21 0.25 0.26 0.17 -0.04 6.97 7.62 1th3D1 GLN 441 HE22 0.26 0.00 0.05 -0.04 7.69 7.96 1th3D1 VAL 442 H -0.18 0.10 -0.50 -0.55 8.24 7.11 1th3D1 VAL 442 HA 0.07 0.07 0.45 -0.75 4.13 3.97 1th3D1 VAL 442 HB 0.04 0.12 0.03 -0.04 2.12 2.28 1th3D1 VAL 442 HG13 0.24 0.01 -0.09 -0.04 0.97 1.09 1th3D1 VAL 442 HG23 -0.13 -0.03 -0.20 -0.04 0.95 0.55 1th3D1 ARG 443 H 0.07 0.67 -0.05 -0.55 8.46 8.60 1th3D1 ARG 443 HA 0.23 0.03 0.38 -0.75 4.34 4.23 1th3D1 ARG 443 HB2 0.10 0.13 0.22 -0.04 1.90 2.32 1th3D1 ARG 443 HB3 0.11 0.11 0.21 -0.04 1.80 2.19 1th3D1 ARG 443 HG2 0.17 -0.12 -0.05 -0.04 1.67 1.63 1th3D1 ARG 443 HG3 0.24 0.10 0.16 -0.04 1.67 2.12 1th3D1 ARG 443 HD2 0.09 -0.08 0.05 -0.04 3.22 3.24 1th3D1 ARG 443 HD3 0.11 -0.09 0.05 -0.04 3.22 3.25 1th3D1 THR 444 H 0.12 0.32 -0.24 -0.55 8.28 7.93 1th3D1 THR 444 HA 0.10 0.04 0.48 -0.75 4.39 4.25 1th3D1 THR 444 HB 0.09 -0.03 0.06 -0.04 4.32 4.40 1th3D1 THR 444 HG23 0.09 0.07 0.07 -0.04 1.22 1.41 1th3D1 PHE 445 H 0.31 0.43 -0.18 -0.55 8.34 8.34 1th3D1 PHE 445 HA 0.09 -0.03 0.41 -0.75 4.62 4.33 1th3D1 PHE 445 HB2 0.28 0.03 0.16 -0.04 3.15 3.58 1th3D1 PHE 445 HB3 0.21 0.20 0.23 -0.04 3.06 3.67 1th3D1 PHE 445 HD2 0.15 0.02 -0.10 -0.04 7.28 7.31 1th3D1 PHE 445 HE2 0.03 0.04 -0.19 -0.04 7.38 7.22 1th3D1 PHE 445 HZ -0.10 0.03 -0.16 -0.04 7.32 7.05 1th3D1 TYR 446 H 0.40 0.65 -0.16 -0.55 8.29 8.63 1th3D1 TYR 446 HA -0.11 -0.01 0.31 -0.75 4.56 3.99 1th3D1 TYR 446 HB2 0.14 0.04 0.05 -0.04 3.06 3.24 1th3D1 TYR 446 HB3 0.06 0.14 0.07 -0.04 2.98 3.20 1th3D1 TYR 446 HD2 -0.35 0.04 -0.09 -0.04 7.15 6.71 1th3D1 TYR 446 HE2 -0.53 -0.03 -0.07 -0.04 6.85 6.18 1th3D1 LEU 447 H 0.06 0.29 -0.20 -0.55 8.37 7.97 1th3D1 LEU 447 HA -0.26 0.18 0.98 -0.75 4.35 4.50 1th3D1 LEU 447 HB2 0.02 -0.00 0.08 -0.04 1.64 1.69 1th3D1 LEU 447 HB3 -0.06 -0.06 0.04 -0.04 1.64 1.52 1th3D1 LEU 447 HG 0.18 0.18 0.01 -0.04 1.64 1.97 1th3D1 LEU 447 HD13 0.16 -0.02 -0.00 -0.04 0.93 1.02 1th3D1 LEU 447 HD23 -0.22 -0.01 -0.15 -0.04 0.89 0.47 1th3D1 LYS 448 H -0.02 0.50 0.20 -0.55 8.42 8.55 1th3D1 LYS 448 HA -0.06 0.14 0.80 -0.75 4.32 4.45 1th3D1 LYS 448 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 1th3D1 LYS 448 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1th3D1 LYS 448 HG2 0.00 -0.05 -0.05 -0.04 1.46 1.31 1th3D1 LYS 448 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 1th3D1 LYS 448 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1th3D1 LYS 448 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.66 1th3D1 LYS 448 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1th3D1 LYS 448 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1th3D1 VAL 449 H -0.12 0.34 0.14 -0.55 8.24 8.06 1th3D1 VAL 449 HA -0.11 0.03 0.51 -0.75 4.13 3.80 1th3D1 VAL 449 HB -0.57 0.25 0.23 -0.04 2.12 1.98 1th3D1 VAL 449 HG13 -0.17 -0.03 -0.07 -0.04 0.97 0.66 1th3D1 VAL 449 HG23 0.06 -0.01 -0.04 -0.04 0.95 0.93 1th3D1 LEU 450 H -0.37 0.41 -0.09 -0.55 8.37 7.78 1th3D1 LEU 450 HA -0.26 0.03 0.70 -0.75 4.35 4.06 1th3D1 LEU 450 HB2 -0.41 0.22 -0.01 -0.04 1.64 1.40 1th3D1 LEU 450 HB3 -0.30 -0.12 -0.05 -0.04 1.64 1.13 1th3D1 LEU 450 HG -0.93 0.09 -0.13 -0.04 1.64 0.64 1th3D1 LEU 450 HD13 -0.15 -0.01 -0.19 -0.04 0.93 0.55 1th3D1 LEU 450 HD23 -0.31 -0.02 -0.11 -0.04 0.89 0.41 1th3D1 ASN 451 H -0.17 0.01 0.18 -0.55 8.53 8.01 1th3D1 ASN 451 HA -0.15 0.35 0.81 -0.75 4.76 5.01 1th3D1 ASN 451 HB2 -0.09 -0.02 0.15 -0.04 2.88 2.88 1th3D1 ASN 451 HB3 -0.10 0.17 0.01 -0.04 2.79 2.83 1th3D1 ASN 451 HD21 -0.07 -0.00 0.03 -0.04 7.03 6.95 1th3D1 ASN 451 HD22 -0.07 0.14 0.03 -0.04 7.74 7.79 1th3D1 GLU 452 H -0.12 0.23 0.15 -0.55 8.60 8.31 1th3D1 GLU 452 HA -0.17 0.12 0.27 -0.75 4.29 3.76 1th3D1 GLU 452 HB2 -0.09 0.05 0.18 -0.04 2.09 2.19 1th3D1 GLU 452 HB3 -0.07 0.00 0.04 -0.04 1.99 1.92 1th3D1 GLU 452 HG2 -0.06 0.03 0.01 -0.04 2.34 2.28 1th3D1 GLU 452 HG3 -0.08 -0.01 -0.01 -0.04 2.34 2.19 1th3D1 GLU 453 H -0.08 0.12 -0.13 -0.55 8.60 7.96 1th3D1 GLU 453 HA -0.05 0.12 0.52 -0.75 4.29 4.13 1th3D1 GLU 453 HB2 -0.04 0.05 0.12 -0.04 2.09 2.18 1th3D1 GLU 453 HB3 -0.05 -0.01 0.13 -0.04 1.99 2.01 1th3D1 GLU 453 HG2 -0.05 -0.04 -0.03 -0.04 2.34 2.18 1th3D1 GLU 453 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.21 1th3D1 GLN 454 H -0.10 0.19 -0.11 -0.55 8.47 7.90 1th3D1 GLN 454 HA -0.06 0.05 0.54 -0.75 4.36 4.14 1th3D1 GLN 454 HB2 -0.16 0.06 0.20 -0.04 2.15 2.20 1th3D1 GLN 454 HB3 -0.12 0.02 0.10 -0.04 2.02 1.98 1th3D1 GLN 454 HG2 -0.07 0.03 0.05 -0.04 2.40 2.37 1th3D1 GLN 454 HG3 -0.09 -0.11 0.09 -0.04 2.39 2.25 1th3D1 GLN 454 HE21 -0.08 0.10 0.04 -0.04 6.97 6.99 1th3D1 GLN 454 HE22 -0.07 -0.02 0.03 -0.04 7.69 7.60 1th3D1 ARG 455 H -0.17 0.46 -0.18 -0.55 8.46 8.02 1th3D1 ARG 455 HA -0.19 0.06 0.36 -0.75 4.34 3.81 1th3D1 ARG 455 HB2 -0.24 0.05 0.02 -0.04 1.90 1.69 1th3D1 ARG 455 HB3 -0.29 -0.03 -0.10 -0.04 1.80 1.34 1th3D1 ARG 455 HG2 -0.84 0.01 -0.01 -0.04 1.67 0.79 1th3D1 ARG 455 HG3 -0.44 0.00 -0.25 -0.04 1.67 0.94 1th3D1 ARG 455 HD2 -0.69 -0.10 -0.08 -0.04 3.22 2.31 1th3D1 ARG 455 HD3 -1.22 0.21 -0.04 -0.04 3.22 2.12 1th3D1 LYS 456 H -0.08 0.33 -0.36 -0.55 8.42 7.75 1th3D1 LYS 456 HA -0.03 0.03 0.41 -0.75 4.32 3.98 1th3D1 LYS 456 HB2 -0.05 0.11 0.21 -0.04 1.87 2.11 1th3D1 LYS 456 HB3 -0.03 0.10 0.18 -0.04 1.79 2.01 1th3D1 LYS 456 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1th3D1 LYS 456 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1th3D1 LYS 456 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1th3D1 LYS 456 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1th3D1 LYS 456 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1th3D1 LYS 456 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1th3D1 ARG 457 H -0.02 0.44 -0.08 -0.55 8.46 8.24 1th3D1 ARG 457 HA 0.03 -0.01 0.43 -0.75 4.34 4.03 1th3D1 ARG 457 HB2 -0.01 0.09 0.25 -0.04 1.90 2.19 1th3D1 ARG 457 HB3 0.03 0.06 0.04 -0.04 1.80 1.89 1th3D1 ARG 457 HG2 0.03 -0.00 0.03 -0.04 1.67 1.69 1th3D1 ARG 457 HG3 0.03 -0.04 0.08 -0.04 1.67 1.70 1th3D1 ARG 457 HD2 0.01 -0.05 0.03 -0.04 3.22 3.16 1th3D1 ARG 457 HD3 -0.00 0.04 0.05 -0.04 3.22 3.26 1th3D1 LEU 458 H 0.01 0.63 -0.04 -0.55 8.37 8.43 1th3D1 LEU 458 HA 0.15 0.28 0.36 -0.75 4.35 4.38 1th3D1 LEU 458 HB2 0.10 -0.03 0.03 -0.04 1.64 1.69 1th3D1 LEU 458 HB3 0.01 0.05 0.15 -0.04 1.64 1.80 1th3D1 LEU 458 HG 0.08 -0.00 -0.48 -0.04 1.64 1.19 1th3D1 LEU 458 HD13 0.28 0.02 -0.05 -0.04 0.93 1.14 1th3D1 LEU 458 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1th3D1 CYS 459 H 0.02 0.44 -0.39 -0.55 8.50 8.03 1th3D1 CYS 459 HA -0.01 0.02 0.55 -0.75 4.58 4.38 1th3D1 CYS 459 HB2 0.02 0.17 0.13 -0.04 2.97 3.24 1th3D1 CYS 459 HB3 0.01 -0.05 -0.10 -0.04 2.97 2.79 1th3D1 GLU 460 H 0.06 0.47 0.01 -0.55 8.60 8.60 1th3D1 GLU 460 HA 0.13 0.03 0.55 -0.75 4.29 4.25 1th3D1 GLU 460 HB2 0.08 0.04 0.16 -0.04 2.09 2.33 1th3D1 GLU 460 HB3 0.12 -0.04 0.04 -0.04 1.99 2.06 1th3D1 GLU 460 HG2 0.05 -0.03 0.03 -0.04 2.34 2.34 1th3D1 GLU 460 HG3 0.04 0.18 0.09 -0.04 2.34 2.60 1th3D1 ASN 461 H 0.14 0.78 0.02 -0.55 8.53 8.92 1th3D1 ASN 461 HA 0.21 -0.03 0.40 -0.75 4.76 4.59 1th3D1 ASN 461 HB2 0.29 0.21 0.19 -0.04 2.88 3.53 1th3D1 ASN 461 HB3 0.38 -0.05 0.04 -0.04 2.79 3.12 1th3D1 ASN 461 HD21 0.08 -0.21 -0.12 -0.04 7.03 6.75 1th3D1 ASN 461 HD22 0.14 0.59 -0.05 -0.04 7.74 8.39 1th3D1 ILE 462 H 0.13 0.42 -0.26 -0.55 8.25 7.99 1th3D1 ILE 462 HA -0.30 0.04 0.46 -0.75 4.18 3.63 1th3D1 ILE 462 HB -0.16 0.07 0.24 -0.04 1.89 2.00 1th3D1 ILE 462 HG12 -0.82 -0.06 0.03 -0.04 1.49 0.60 1th3D1 ILE 462 HG13 -0.05 0.21 0.14 -0.04 1.21 1.47 1th3D1 ILE 462 HG23 -0.44 -0.03 -0.15 -0.04 0.93 0.27 1th3D1 ILE 462 HD13 -0.17 -0.03 -0.06 -0.04 0.88 0.58 1th3D1 ALA 463 H -0.03 0.68 0.06 -0.55 8.40 8.57 1th3D1 ALA 463 HA -0.15 -0.07 0.37 -0.75 4.34 3.73 1th3D1 ALA 463 HB3 0.13 0.01 0.15 -0.04 1.41 1.66 1th3D1 GLY 464 H 0.06 0.58 -0.48 -0.55 8.43 8.05 1th3D1 GLY 464 HA2 -0.83 0.00 0.37 -0.51 4.01 3.04 1th3D1 GLY 464 HA3 -0.02 0.05 0.28 -0.51 4.01 3.82 1th3D1 HIS 465 H 0.17 0.48 -0.25 -0.55 8.41 8.28 1th3D1 HIS 465 HA 0.10 0.15 0.88 -0.75 4.63 5.01 1th3D1 HIS 465 HB2 0.36 0.03 0.05 -0.04 3.26 3.66 1th3D1 HIS 465 HB3 0.58 0.08 0.19 -0.04 3.20 4.01 1th3D1 HIS 465 HD2 0.18 0.02 0.01 -0.04 6.97 7.13 1th3D1 HIS 465 HE1 0.14 -0.08 -0.05 -0.04 7.75 7.72 1th3D1 LEU 466 H 0.05 0.70 0.19 -0.55 8.37 8.76 1th3D1 LEU 466 HA -0.59 -0.01 0.38 -0.75 4.35 3.37 1th3D1 LEU 466 HB2 -1.33 0.01 0.03 -0.04 1.64 0.30 1th3D1 LEU 466 HB3 -0.47 0.05 -0.01 -0.04 1.64 1.17 1th3D1 LEU 466 HG -0.46 0.02 -0.26 -0.04 1.64 0.90 1th3D1 LEU 466 HD13 -1.17 -0.03 -0.05 -0.04 0.93 -0.36 1th3D1 LEU 466 HD23 -0.60 -0.00 -0.11 -0.04 0.89 0.14 1th3D1 LYS 467 H -0.24 0.48 -0.30 -0.55 8.42 7.81 1th3D1 LYS 467 HA -0.15 -0.03 0.26 -0.75 4.32 3.65 1th3D1 LYS 467 HB2 -0.14 -0.04 0.02 -0.04 1.87 1.68 1th3D1 LYS 467 HB3 -0.28 0.03 0.12 -0.04 1.79 1.62 1th3D1 LYS 467 HG2 -1.03 -0.01 0.03 -0.04 1.46 0.40 1th3D1 LYS 467 HG3 -0.32 -0.10 -0.38 -0.04 1.46 0.62 1th3D1 LYS 467 HD2 -0.15 -0.02 -0.43 -0.04 1.69 1.04 1th3D1 LYS 467 HD3 -0.16 -0.03 -0.13 -0.04 1.68 1.32 1th3D1 LYS 467 HE2 -0.36 -0.07 0.02 -0.04 2.99 2.54 1th3D1 LYS 467 HE3 -0.21 0.27 0.03 -0.04 2.99 3.05 1th3D1 ASP 468 H -0.14 0.36 -0.72 -0.55 8.40 7.35 1th3D1 ASP 468 HA -0.07 0.15 0.70 -0.75 4.63 4.66 1th3D1 ASP 468 HB2 -0.14 0.12 0.06 -0.04 2.71 2.72 1th3D1 ASP 468 HB3 -0.07 -0.12 0.08 -0.04 2.70 2.56 1th3D1 ALA 469 H -0.09 0.60 -0.06 -0.55 8.40 8.30 1th3D1 ALA 469 HA -0.02 -0.06 0.43 -0.75 4.34 3.94 1th3D1 ALA 469 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.38 1th3D1 GLN 470 H -0.11 0.02 0.12 -0.55 8.47 7.96 1th3D1 GLN 470 HA -0.03 0.19 0.41 -0.75 4.36 4.18 1th3D1 GLN 470 HB2 -0.26 -0.08 0.12 -0.04 2.15 1.89 1th3D1 GLN 470 HB3 0.10 -0.06 0.08 -0.04 2.02 2.10 1th3D1 GLN 470 HG2 0.05 0.08 0.07 -0.04 2.40 2.57 1th3D1 GLN 470 HG3 0.00 0.01 0.11 -0.04 2.39 2.48 1th3D1 GLN 470 HE21 0.25 0.03 0.03 -0.04 6.97 7.23 1th3D1 GLN 470 HE22 0.21 -0.01 0.04 -0.04 7.69 7.89 1th3D1 LEU 471 H 0.02 0.20 0.16 -0.55 8.37 8.21 1th3D1 LEU 471 HA -0.02 0.17 0.33 -0.75 4.35 4.08 1th3D1 LEU 471 HB2 0.08 -0.08 0.12 -0.04 1.64 1.72 1th3D1 LEU 471 HB3 0.04 0.03 0.01 -0.04 1.64 1.68 1th3D1 LEU 471 HG 0.02 0.00 0.14 -0.04 1.64 1.76 1th3D1 LEU 471 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 1th3D1 LEU 471 HD23 0.01 0.04 0.03 -0.04 0.89 0.92 1th3D1 PHE 472 H 0.24 0.09 -0.21 -0.55 8.34 7.90 1th3D1 PHE 472 HA 0.01 0.08 0.39 -0.75 4.62 4.35 1th3D1 PHE 472 HB2 0.01 0.04 0.07 -0.04 3.15 3.23 1th3D1 PHE 472 HB3 0.01 0.00 0.08 -0.04 3.06 3.11 1th3D1 PHE 472 HD2 0.02 -0.02 -0.12 -0.04 7.28 7.11 1th3D1 PHE 472 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 1th3D1 PHE 472 HZ 0.03 0.04 -0.01 -0.04 7.32 7.34 1th3D1 ILE 473 H -0.69 0.21 -0.27 -0.55 8.25 6.94 1th3D1 ILE 473 HA -0.27 0.06 0.37 -0.75 4.18 3.59 1th3D1 ILE 473 HB -0.28 0.14 0.00 -0.04 1.89 1.71 1th3D1 ILE 473 HG12 -0.61 0.05 0.01 -0.04 1.49 0.90 1th3D1 ILE 473 HG13 -1.65 -0.11 0.03 -0.04 1.21 -0.56 1th3D1 ILE 473 HG23 0.03 0.01 -0.27 -0.04 0.93 0.66 1th3D1 ILE 473 HD13 -0.19 -0.03 0.10 -0.04 0.88 0.71 1th3D1 GLN 474 H -0.15 0.50 -0.24 -0.55 8.47 8.03 1th3D1 GLN 474 HA -0.16 0.00 0.26 -0.75 4.36 3.71 1th3D1 GLN 474 HB2 -0.06 0.16 0.08 -0.04 2.15 2.28 1th3D1 GLN 474 HB3 -0.09 -0.05 -0.08 -0.04 2.02 1.76 1th3D1 GLN 474 HG2 -0.20 -0.03 -0.17 -0.04 2.40 1.96 1th3D1 GLN 474 HG3 -0.13 0.11 -0.31 -0.04 2.39 2.02 1th3D1 GLN 474 HE21 -0.05 0.02 -0.05 -0.04 6.97 6.85 1th3D1 GLN 474 HE22 -0.08 0.58 -0.18 -0.04 7.69 7.97 1th3D1 LYS 475 H -0.01 0.48 -0.29 -0.55 8.42 8.05 1th3D1 LYS 475 HA 0.00 0.00 0.35 -0.75 4.32 3.93 1th3D1 LYS 475 HB2 0.07 0.11 0.19 -0.04 1.87 2.19 1th3D1 LYS 475 HB3 0.05 -0.01 -0.01 -0.04 1.79 1.78 1th3D1 LYS 475 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1th3D1 LYS 475 HG3 0.03 0.04 -0.01 -0.04 1.46 1.48 1th3D1 LYS 475 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.66 1th3D1 LYS 475 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.66 1th3D1 LYS 475 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 1th3D1 LYS 475 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1th3D1 LYS 476 H 0.05 0.51 0.01 -0.55 8.42 8.43 1th3D1 LYS 476 HA 0.02 -0.04 0.36 -0.75 4.32 3.91 1th3D1 LYS 476 HB2 0.10 0.01 0.15 -0.04 1.87 2.09 1th3D1 LYS 476 HB3 0.04 0.09 0.12 -0.04 1.79 2.00 1th3D1 LYS 476 HG2 0.03 0.06 -0.16 -0.04 1.46 1.34 1th3D1 LYS 476 HG3 0.04 -0.05 0.02 -0.04 1.46 1.42 1th3D1 LYS 476 HD2 0.10 0.01 -0.07 -0.04 1.69 1.69 1th3D1 LYS 476 HD3 0.06 0.03 -0.10 -0.04 1.68 1.62 1th3D1 LYS 476 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.01 1th3D1 LYS 476 HE3 0.19 0.02 -0.00 -0.04 2.99 3.15 1th3D1 ALA 477 H -0.01 0.88 -0.23 -0.55 8.40 8.49 1th3D1 ALA 477 HA -0.03 -0.01 0.35 -0.75 4.34 3.89 1th3D1 ALA 477 HB3 -0.05 0.00 0.01 -0.04 1.41 1.33 1th3D1 VAL 478 H -0.01 0.83 0.00 -0.55 8.24 8.51 1th3D1 VAL 478 HA 0.21 -0.02 0.43 -0.75 4.13 3.99 1th3D1 VAL 478 HB 0.01 0.14 0.21 -0.04 2.12 2.43 1th3D1 VAL 478 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.73 1th3D1 VAL 478 HG23 -0.02 0.02 0.02 -0.04 0.95 0.92 1th3D1 LYS 479 H -0.01 0.76 -0.07 -0.55 8.42 8.55 1th3D1 LYS 479 HA -0.01 -0.06 0.33 -0.75 4.32 3.83 1th3D1 LYS 479 HB2 -0.01 0.15 0.11 -0.04 1.87 2.08 1th3D1 LYS 479 HB3 -0.03 0.10 0.09 -0.04 1.79 1.91 1th3D1 LYS 479 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 1th3D1 LYS 479 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.39 1th3D1 LYS 479 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1th3D1 LYS 479 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1th3D1 LYS 479 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 1th3D1 LYS 479 HE3 -0.04 0.07 -0.35 -0.04 2.99 2.63 1th3D1 ASN 480 H -0.12 0.54 -0.20 -0.55 8.53 8.20 1th3D1 ASN 480 HA -0.13 -0.03 0.38 -0.75 4.76 4.22 1th3D1 ASN 480 HB2 -0.39 0.22 0.14 -0.04 2.88 2.80 1th3D1 ASN 480 HB3 -0.35 -0.08 0.05 -0.04 2.79 2.37 1th3D1 ASN 480 HD21 -0.06 0.23 0.11 -0.04 7.03 7.27 1th3D1 ASN 480 HD22 -0.11 -0.06 0.05 -0.04 7.74 7.57 1th3D1 PHE 481 H -0.15 0.49 -0.26 -0.55 8.34 7.87 1th3D1 PHE 481 HA -0.45 0.03 0.55 -0.75 4.62 3.99 1th3D1 PHE 481 HB2 -0.24 0.20 0.21 -0.04 3.15 3.28 1th3D1 PHE 481 HB3 -0.51 -0.13 -0.21 -0.04 3.06 2.18 1th3D1 PHE 481 HD2 -0.89 -0.03 -0.06 -0.04 7.28 6.25 1th3D1 PHE 481 HE2 -0.29 -0.02 -0.10 -0.04 7.38 6.93 1th3D1 PHE 481 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.17 1th3D1 SER 482 H 0.02 0.59 -0.02 -0.55 8.46 8.50 1th3D1 SER 482 HA 0.05 0.08 0.16 -0.75 4.49 4.02 1th3D1 SER 482 HB2 -0.00 0.17 0.04 -0.04 3.95 4.12 1th3D1 SER 482 HB3 0.01 -0.08 0.03 -0.04 3.93 3.84 1th3D1 ASP 483 H -0.05 0.34 -0.52 -0.55 8.40 7.63 1th3D1 ASP 483 HA -0.03 0.02 0.35 -0.75 4.63 4.21 1th3D1 ASP 483 HB2 -0.07 0.25 0.11 -0.04 2.71 2.96 1th3D1 ASP 483 HB3 -0.04 -0.10 -0.01 -0.04 2.70 2.51 1th3D1 VAL 484 H -0.04 0.33 -0.22 -0.55 8.24 7.76 1th3D1 VAL 484 HA 0.04 -0.06 0.50 -0.75 4.13 3.85 1th3D1 VAL 484 HB 0.09 0.13 0.15 -0.04 2.12 2.46 1th3D1 VAL 484 HG13 0.21 -0.02 -0.18 -0.04 0.97 0.93 1th3D1 VAL 484 HG23 -0.05 0.03 0.13 -0.04 0.95 1.03 1th3D1 HIS 485 H 0.08 0.53 -0.15 -0.55 8.41 8.33 1th3D1 HIS 485 HA 0.05 0.18 0.35 -0.75 4.63 4.45 1th3D1 HIS 485 HB2 0.08 0.21 -0.10 -0.04 3.26 3.42 1th3D1 HIS 485 HB3 -0.09 -0.19 -0.01 -0.04 3.20 2.87 1th3D1 HIS 485 HD2 0.12 0.08 0.07 -0.04 6.97 7.20 1th3D1 HIS 485 HE1 0.08 0.02 0.02 -0.04 7.75 7.83 1th3D1 PRO 486 HA 0.01 0.05 0.46 -0.51 4.44 4.45 1th3D1 PRO 486 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 1th3D1 PRO 486 HB3 -0.05 0.06 0.13 -0.04 2.02 2.12 1th3D1 PRO 486 HG2 -0.49 -0.04 0.12 -0.04 2.03 1.58 1th3D1 PRO 486 HG3 -0.24 0.08 0.10 -0.04 2.03 1.92 1th3D1 PRO 486 HD2 -1.11 0.12 0.24 -0.04 3.68 2.88 1th3D1 PRO 486 HD3 -0.26 0.26 0.16 -0.04 3.65 3.77 1th3D1 GLU 487 H 0.85 0.15 -0.23 -0.55 8.60 8.82 1th3D1 GLU 487 HA 0.16 0.05 0.37 -0.75 4.29 4.12 1th3D1 GLU 487 HB2 0.26 0.02 0.04 -0.04 2.09 2.37 1th3D1 GLU 487 HB3 0.16 0.02 -0.01 -0.04 1.99 2.12 1th3D1 GLU 487 HG2 0.16 0.02 -0.26 -0.04 2.34 2.21 1th3D1 GLU 487 HG3 0.09 -0.01 -0.01 -0.04 2.34 2.37 1th3D1 TYR 488 H 0.23 0.16 -0.27 -0.55 8.29 7.86 1th3D1 TYR 488 HA -0.17 0.03 0.32 -0.75 4.56 3.98 1th3D1 TYR 488 HB2 -0.69 -0.07 0.08 -0.04 3.06 2.34 1th3D1 TYR 488 HB3 -0.13 0.21 -0.00 -0.04 2.98 3.02 1th3D1 TYR 488 HD2 -0.35 -0.04 -0.02 -0.04 7.15 6.70 1th3D1 TYR 488 HE2 -0.18 0.01 -0.06 -0.04 6.85 6.59 1th3D1 GLY 489 H 0.12 0.45 -0.35 -0.55 8.43 8.11 1th3D1 GLY 489 HA2 0.05 0.04 0.35 -0.51 4.01 3.93 1th3D1 GLY 489 HA3 0.06 0.05 0.25 -0.51 4.01 3.85 1th3D1 SER 490 H 0.07 0.57 0.03 -0.55 8.46 8.58 1th3D1 SER 490 HA 0.03 -0.02 0.35 -0.75 4.49 4.09 1th3D1 SER 490 HB2 0.04 -0.03 0.01 -0.04 3.95 3.92 1th3D1 SER 490 HB3 0.04 0.01 0.11 -0.04 3.93 4.05 1th3D1 ARG 491 H 0.07 0.77 -0.21 -0.55 8.46 8.54 1th3D1 ARG 491 HA 0.03 -0.03 0.40 -0.75 4.34 3.98 1th3D1 ARG 491 HB2 0.09 0.29 0.13 -0.04 1.90 2.37 1th3D1 ARG 491 HB3 0.05 0.02 0.02 -0.04 1.80 1.85 1th3D1 ARG 491 HG2 0.02 -0.03 -0.00 -0.04 1.67 1.62 1th3D1 ARG 491 HG3 0.03 -0.06 0.03 -0.04 1.67 1.63 1th3D1 ARG 491 HD2 0.06 -0.02 -0.09 -0.04 3.22 3.14 1th3D1 ARG 491 HD3 0.03 0.07 -0.09 -0.04 3.22 3.19 1th3D1 ILE 492 H 0.00 0.54 -0.05 -0.55 8.25 8.20 1th3D1 ILE 492 HA -0.04 0.03 0.51 -0.75 4.18 3.92 1th3D1 ILE 492 HB -0.15 0.13 0.23 -0.04 1.89 2.05 1th3D1 ILE 492 HG12 -0.23 -0.03 0.13 -0.04 1.49 1.32 1th3D1 ILE 492 HG13 -0.08 0.02 0.13 -0.04 1.21 1.24 1th3D1 ILE 492 HG23 -0.21 -0.03 -0.11 -0.04 0.93 0.54 1th3D1 ILE 492 HD13 -0.95 -0.01 -0.04 -0.04 0.88 -0.16 1th3D1 GLN 493 H -0.01 0.82 0.03 -0.55 8.47 8.76 1th3D1 GLN 493 HA -0.02 -0.03 0.33 -0.75 4.36 3.88 1th3D1 GLN 493 HB2 0.00 0.00 0.00 -0.04 2.15 2.12 1th3D1 GLN 493 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 1th3D1 GLN 493 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.27 1th3D1 GLN 493 HG3 0.00 0.01 -0.21 -0.04 2.39 2.15 1th3D1 GLN 493 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.88 1th3D1 GLN 493 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1th3D1 ALA 494 H 0.01 0.81 -0.18 -0.55 8.40 8.50 1th3D1 ALA 494 HA 0.00 -0.05 0.36 -0.75 4.34 3.90 1th3D1 ALA 494 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 1th3D1 LEU 495 H 0.01 0.46 -0.14 -0.55 8.37 8.15 1th3D1 LEU 495 HA -0.03 -0.02 0.42 -0.75 4.35 3.97 1th3D1 LEU 495 HB2 0.06 0.18 0.26 -0.04 1.64 2.11 1th3D1 LEU 495 HB3 0.22 -0.06 0.02 -0.04 1.64 1.78 1th3D1 LEU 495 HG 0.01 0.06 0.06 -0.04 1.64 1.73 1th3D1 LEU 495 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1th3D1 LEU 495 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 1th3D1 LEU 496 H 0.04 0.60 -0.02 -0.55 8.37 8.45 1th3D1 LEU 496 HA 0.16 0.00 0.38 -0.75 4.35 4.14 1th3D1 LEU 496 HB2 -0.00 0.11 0.14 -0.04 1.64 1.84 1th3D1 LEU 496 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.54 1th3D1 LEU 496 HG -0.03 0.21 0.05 -0.04 1.64 1.82 1th3D1 LEU 496 HD13 -0.11 -0.04 -0.12 -0.04 0.93 0.63 1th3D1 LEU 496 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 1th3D1 ASP 497 H 0.02 0.54 -0.14 -0.55 8.40 8.28 1th3D1 ASP 497 HA 0.02 -0.01 0.33 -0.75 4.63 4.22 1th3D1 ASP 497 HB2 0.00 0.08 -0.00 -0.04 2.71 2.75 1th3D1 ASP 497 HB3 0.01 -0.05 0.03 -0.04 2.70 2.64 1th3D1 LYS 498 H -0.00 0.35 -0.34 -0.55 8.42 7.88 1th3D1 LYS 498 HA -0.04 0.01 0.42 -0.75 4.32 3.96 1th3D1 LYS 498 HB2 -0.08 0.12 0.23 -0.04 1.87 2.09 1th3D1 LYS 498 HB3 -0.22 -0.02 0.08 -0.04 1.79 1.59 1th3D1 LYS 498 HG2 -0.06 -0.03 0.02 -0.04 1.46 1.36 1th3D1 LYS 498 HG3 -0.11 -0.07 0.01 -0.04 1.46 1.26 1th3D1 LYS 498 HD2 -0.14 -0.02 -0.06 -0.04 1.69 1.43 1th3D1 LYS 498 HD3 -0.07 0.04 0.05 -0.04 1.68 1.66 1th3D1 LYS 498 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.86 1th3D1 LYS 498 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1th3D1 TYR 499 H 0.03 0.79 0.13 -0.55 8.29 8.69 1th3D1 TYR 499 HA -0.00 -0.06 0.38 -0.75 4.56 4.12 1th3D1 TYR 499 HB2 -0.02 0.06 0.16 -0.04 3.06 3.22 1th3D1 TYR 499 HB3 -0.02 -0.01 -0.02 -0.04 2.98 2.89 1th3D1 TYR 499 HD2 -0.01 -0.03 -0.15 -0.04 7.15 6.92 1th3D1 TYR 499 HE2 0.01 -0.05 -0.07 -0.04 6.85 6.71 1th3D1 ASN 500 H 0.09 0.80 -0.25 -0.55 8.53 8.62 1th3D1 ASN 500 HA 0.05 -0.01 0.44 -0.75 4.76 4.48 1th3D1 ASN 500 HB2 0.03 0.09 0.11 -0.04 2.88 3.07 1th3D1 ASN 500 HB3 0.02 -0.13 0.20 -0.04 2.79 2.83 1th3D1 ASN 500 HD21 -0.01 -0.07 -0.07 -0.04 7.03 6.84 1th3D1 ASN 500 HD22 0.01 -0.07 -0.08 -0.04 7.74 7.56 1th3D1 GLU 501 H 0.05 0.31 -1.23 -0.55 8.60 7.18 1th3D1 GLU 501 HA 0.00 0.12 0.19 -0.75 4.29 3.85 1th3D1 GLU 501 HB2 0.01 -0.10 0.07 -0.04 2.09 2.03 1th3D1 GLU 501 HB3 0.03 0.07 0.05 -0.04 1.99 2.09 1th3D1 GLU 501 HG2 0.03 0.02 -0.24 -0.04 2.34 2.10 1th3D1 GLU 501 HG3 0.02 0.04 -0.03 -0.04 2.34 2.32