============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. HIS 25 0.900 28.248 43.232 -11.476 -99.200 -91.000 TYR 27 0.840 25.178 48.946 -11.413 -99.200 -91.000 TYR 32 0.840 17.730 61.694 -5.978 -99.200 -91.000 PHE 42 1.000 16.365 79.302 -3.606 -99.200 -91.000 TRP 51 1.040 17.866 56.277 -18.094 -99.200 -91.000 TRP6 51 1.020 17.904 57.307 -15.959 -99.200 -91.000 HIS 52 0.900 18.832 59.056 -25.442 -99.200 -91.000 TYR 69 0.840 33.386 74.240 7.357 -99.200 -91.000 TYR 71 0.840 37.457 77.868 10.143 -99.200 -91.000 PHE 72 1.000 42.798 73.933 11.718 -99.200 -91.000 PHE 75 1.000 45.452 68.554 9.872 -99.200 -91.000 TRP 81 1.040 36.129 64.810 7.483 -99.200 -91.000 TRP6 81 1.020 34.569 63.035 7.530 -99.200 -91.000 TYR 93 0.840 23.560 63.450 -11.166 -99.200 -91.000 TRP 97 1.040 29.522 50.781 -3.647 -99.200 -91.000 TRP6 97 1.020 28.775 52.942 -3.041 -99.200 -91.000 TRP 110 1.040 26.504 57.447 4.172 -99.200 -91.000 TRP6 110 1.020 26.980 57.228 6.480 -99.200 -91.000 TYR 112 0.840 25.569 64.080 1.882 -99.200 -91.000 PHE 116 1.000 20.159 68.630 8.663 -99.200 -91.000 TYR 126 0.840 30.493 59.818 3.899 -99.200 -91.000 PHE 142 1.000 20.006 59.814 -0.627 -99.200 -91.000 TYR 144 0.840 21.346 65.480 2.492 -99.200 -91.000 PHE 149 1.000 22.713 76.699 -3.228 -99.200 -91.000 PHE 151 1.000 17.528 71.511 4.729 -99.200 -91.000 HIS 153 0.900 9.519 77.599 6.032 -99.200 -91.000 PHE 162 1.000 2.692 84.157 -5.833 -99.200 -91.000 TRP 173 1.040 9.623 67.955 0.708 -99.200 -91.000 TRP6 173 1.020 7.640 66.675 0.675 -99.200 -91.000 TRP 181 1.040 15.374 55.881 -9.010 -99.200 -91.000 TRP6 181 1.020 17.203 54.376 -9.014 -99.200 -91.000 HIS 187 0.900 12.220 42.053 -5.995 -99.200 -91.000 PHE 189 1.000 20.591 48.822 -9.300 -99.200 -91.000 TRP 195 1.040 16.199 42.054 5.075 -99.200 -91.000 TRP6 195 1.020 17.213 40.066 4.309 -99.200 -91.000 PHE 199 1.000 24.448 52.803 6.330 -99.200 -91.000 TRP 235 1.040 23.151 69.252 16.442 -99.200 -91.000 TRP6 235 1.020 22.748 67.769 14.655 -99.200 -91.000 HIS 237 0.900 14.863 71.177 17.355 -99.200 -91.000 HIS 267 0.900 10.940 92.011 -9.547 -99.200 -91.000 TRP 285 1.040 28.420 79.171 5.080 -99.200 -91.000 TRP6 285 1.020 28.306 77.803 7.000 -99.200 -91.000 TYR 288 0.840 28.372 79.106 12.408 -99.200 -91.000 PHE 294 1.000 26.437 74.170 11.664 -99.200 -91.000 PHE 304 1.000 10.157 64.778 4.925 -99.200 -91.000 TYR 321 0.840 9.146 52.506 12.898 -99.200 -91.000 TYR 334 0.840 34.752 69.827 13.417 -99.200 -91.000 PHE 335 1.000 30.621 70.110 15.553 -99.200 -91.000 TYR 338 0.840 37.127 73.767 12.119 -99.200 -91.000 PHE 340 1.000 34.022 79.506 21.722 -99.200 -91.000 TYR 343 0.840 39.010 82.186 23.680 -99.200 -91.000 PHE 344 1.000 39.866 76.235 23.344 -99.200 -91.000 TYR 357 0.840 34.959 76.299 32.956 -99.200 -91.000 PHE 365 1.000 26.702 75.318 27.458 -99.200 -91.000 PHE 378 1.000 29.287 73.427 41.855 -99.200 -91.000 TYR 380 0.840 29.715 69.648 31.766 -99.200 -91.000 TRP 383 1.040 36.628 72.063 42.480 -99.200 -91.000 TRP6 383 1.020 34.519 71.194 41.861 -99.200 -91.000 TYR 389 0.840 48.008 70.699 29.254 -99.200 -91.000 HIS 402 0.900 23.082 72.124 24.971 -99.200 -91.000 PHE 403 1.000 25.415 72.686 21.452 -99.200 -91.000 PHE 404 1.000 26.927 66.790 17.978 -99.200 -91.000 TYR 411 0.840 13.922 60.262 18.755 -99.200 -91.000 HIS 423 0.900 19.641 45.826 20.320 -99.200 -91.000 TYR 424 0.840 22.931 55.234 23.460 -99.200 -91.000 TYR 425 0.840 26.971 53.375 18.195 -99.200 -91.000 TYR 426 0.840 30.491 56.796 25.108 -99.200 -91.000 PHE 427 1.000 34.835 54.590 17.455 -99.200 -91.000 HIS 429 0.900 40.946 52.484 18.849 -99.200 -91.000 TRP 436 1.040 41.490 66.127 13.234 -99.200 -91.000 TRP6 436 1.020 41.150 68.423 12.791 -99.200 -91.000 TRP 439 1.040 43.353 69.505 21.655 -99.200 -91.000 TRP6 439 1.020 41.272 70.645 21.752 -99.200 -91.000 HIS 444 0.900 29.820 64.781 15.287 -99.200 -91.000 TYR 450 0.840 37.775 52.235 13.580 -99.200 -91.000 PHE 451 1.000 29.380 51.858 13.742 -99.200 -91.000 PHE 452 1.000 30.140 53.860 5.253 -99.200 -91.000 TYR 462 0.840 42.407 51.881 9.632 -99.200 -91.000 PHE 480 1.000 19.702 48.039 13.114 -99.200 -91.000 TRP 493 1.040 24.433 46.047 22.207 -99.200 -91.000 TRP6 493 1.020 25.472 46.760 20.215 -99.200 -91.000 PHE 496 1.000 19.203 53.461 26.258 -99.200 -91.000 TYR 503 0.840 27.012 53.135 28.013 -99.200 -91.000 TYR 504 0.840 29.579 45.561 22.298 -99.200 -91.000 PHE 506 1.000 30.802 48.570 18.544 -99.200 -91.000 PHE 526 1.000 24.072 69.687 34.405 -99.200 -91.000 TRP 527 1.040 23.994 68.237 29.732 -99.200 -91.000 TRP6 527 1.020 24.142 70.559 29.284 -99.200 -91.000 TYR 530 0.840 19.988 70.379 39.140 -99.200 -91.000 TRP 537 1.040 8.998 81.096 36.324 -99.200 -91.000 TRP6 537 1.020 8.088 83.290 36.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx4A1 ASP 3 HA -0.02 -0.10 0.20 -0.75 4.63 3.96 1dx4A1 ASP 3 HB2 -0.00 0.03 -0.01 -0.04 2.71 2.68 1dx4A1 ASP 3 HB3 -0.01 -0.05 -0.21 -0.04 2.70 2.38 1dx4A1 ARG 4 H -0.03 0.05 0.12 -0.55 8.46 8.04 1dx4A1 ARG 4 HA 0.01 0.00 0.96 -0.75 4.34 4.56 1dx4A1 ARG 4 HB2 0.01 0.02 -0.00 -0.04 1.90 1.89 1dx4A1 ARG 4 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 1dx4A1 ARG 4 HG2 0.05 -0.03 0.03 -0.04 1.67 1.68 1dx4A1 ARG 4 HG3 0.07 0.00 0.05 -0.04 1.67 1.75 1dx4A1 ARG 4 HD2 0.04 -0.02 0.07 -0.04 3.22 3.26 1dx4A1 ARG 4 HD3 0.07 0.02 0.09 -0.04 3.22 3.36 1dx4A1 LEU 5 H -0.07 -0.01 -0.02 -0.55 8.37 7.73 1dx4A1 LEU 5 HA -0.27 0.22 0.61 -0.75 4.35 4.16 1dx4A1 LEU 5 HB2 -0.15 0.04 -0.01 -0.04 1.64 1.48 1dx4A1 LEU 5 HB3 -0.33 -0.04 -0.08 -0.04 1.64 1.16 1dx4A1 LEU 5 HG -0.16 -0.12 -0.08 -0.04 1.64 1.24 1dx4A1 LEU 5 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.70 1dx4A1 LEU 5 HD23 -0.65 0.05 -0.18 -0.04 0.89 0.06 1dx4A1 VAL 6 H 0.01 0.15 -0.82 -0.55 8.24 7.03 1dx4A1 VAL 6 HA 0.10 0.44 1.08 -0.75 4.13 4.99 1dx4A1 VAL 6 HB 0.02 0.10 -0.12 -0.04 2.12 2.08 1dx4A1 VAL 6 HG13 0.04 -0.03 -0.29 -0.04 0.97 0.65 1dx4A1 VAL 6 HG23 0.01 -0.05 -0.26 -0.04 0.95 0.60 1dx4A1 VAL 7 H 0.09 0.71 0.41 -0.55 8.24 8.91 1dx4A1 VAL 7 HA -0.07 0.21 0.96 -0.75 4.13 4.47 1dx4A1 VAL 7 HB -0.30 0.03 -0.13 -0.04 2.12 1.68 1dx4A1 VAL 7 HG13 -0.33 0.00 -0.07 -0.04 0.97 0.54 1dx4A1 VAL 7 HG23 -0.73 0.02 -0.11 -0.04 0.95 0.09 1dx4A1 GLN 8 H -0.09 0.23 0.12 -0.55 8.47 8.18 1dx4A1 GLN 8 HA 0.07 0.14 0.77 -0.75 4.36 4.59 1dx4A1 GLN 8 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.21 1dx4A1 GLN 8 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1dx4A1 GLN 8 HG2 0.04 -0.04 -0.11 -0.04 2.40 2.24 1dx4A1 GLN 8 HG3 0.02 -0.03 -0.05 -0.04 2.39 2.29 1dx4A1 GLN 8 HE21 0.02 0.04 -0.16 -0.04 6.97 6.84 1dx4A1 GLN 8 HE22 0.01 -0.05 -0.15 -0.04 7.69 7.46 1dx4A1 THR 9 H 0.20 0.72 0.30 -0.55 8.28 8.95 1dx4A1 THR 9 HA -0.02 0.17 0.71 -0.75 4.39 4.49 1dx4A1 THR 9 HB 0.32 -0.03 0.06 -0.04 4.32 4.63 1dx4A1 THR 9 HG23 0.42 0.04 -0.12 -0.04 1.22 1.52 1dx4A1 SER 10 H -0.17 0.19 0.11 -0.55 8.46 8.06 1dx4A1 SER 10 HA -0.07 0.07 0.30 -0.75 4.49 4.04 1dx4A1 SER 10 HB2 -0.11 0.01 0.08 -0.04 3.95 3.90 1dx4A1 SER 10 HB3 -0.19 0.06 0.09 -0.04 3.93 3.85 1dx4A1 SER 11 H 0.07 -0.06 -0.73 -0.55 8.46 7.19 1dx4A1 SER 11 HA -0.40 0.20 0.84 -0.75 4.49 4.37 1dx4A1 SER 11 HB2 -0.81 0.01 -0.12 -0.04 3.95 2.98 1dx4A1 SER 11 HB3 -1.49 -0.00 -0.04 -0.04 3.93 2.35 1dx4A1 GLY 12 H 0.14 0.46 -0.00 -0.55 8.43 8.48 1dx4A1 GLY 12 HA2 0.14 0.03 0.24 -0.51 4.01 3.91 1dx4A1 GLY 12 HA3 0.31 0.17 0.75 -0.51 4.01 4.73 1dx4A1 PRO 13 HA 0.16 0.21 0.69 -0.51 4.44 4.99 1dx4A1 PRO 13 HB2 0.09 -0.05 -0.21 -0.04 2.28 2.07 1dx4A1 PRO 13 HB3 0.09 -0.02 -0.07 -0.04 2.02 1.97 1dx4A1 PRO 13 HG2 0.14 -0.11 -0.08 -0.04 2.03 1.95 1dx4A1 PRO 13 HG3 0.14 -0.01 -0.04 -0.04 2.03 2.08 1dx4A1 PRO 13 HD2 0.43 0.48 0.15 -0.04 3.68 4.71 1dx4A1 PRO 13 HD3 0.32 0.10 0.20 -0.04 3.65 4.23 1dx4A1 VAL 14 H 0.10 0.55 0.40 -0.55 8.24 8.75 1dx4A1 VAL 14 HA -0.03 0.03 1.05 -0.75 4.13 4.43 1dx4A1 VAL 14 HB 0.18 0.00 0.09 -0.04 2.12 2.36 1dx4A1 VAL 14 HG13 0.23 0.01 -0.20 -0.04 0.97 0.97 1dx4A1 VAL 14 HG23 0.10 0.01 -0.28 -0.04 0.95 0.73 1dx4A1 ARG 15 H 0.00 0.63 0.28 -0.55 8.46 8.82 1dx4A1 ARG 15 HA 0.07 0.52 1.21 -0.75 4.34 5.38 1dx4A1 ARG 15 HB2 -0.05 0.01 -0.09 -0.04 1.90 1.73 1dx4A1 ARG 15 HB3 -0.01 -0.08 -0.17 -0.04 1.80 1.50 1dx4A1 ARG 15 HG2 -0.04 -0.02 -0.14 -0.04 1.67 1.43 1dx4A1 ARG 15 HG3 -0.06 -0.05 0.11 -0.04 1.67 1.63 1dx4A1 ARG 15 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.04 1dx4A1 ARG 15 HD3 -0.04 -0.02 -0.10 -0.04 3.22 3.02 1dx4A1 GLY 16 H -0.32 0.39 0.14 -0.55 8.43 8.10 1dx4A1 GLY 16 HA2 -0.21 0.24 0.79 -0.51 4.01 4.32 1dx4A1 GLY 16 HA3 -0.62 0.08 0.41 -0.51 4.01 3.37 1dx4A1 ARG 17 H -0.34 0.45 0.36 -0.55 8.46 8.37 1dx4A1 ARG 17 HA -0.16 0.08 0.75 -0.75 4.34 4.25 1dx4A1 ARG 17 HB2 -0.07 0.00 0.13 -0.04 1.90 1.92 1dx4A1 ARG 17 HB3 -0.10 0.05 -0.01 -0.04 1.80 1.70 1dx4A1 ARG 17 HG2 -0.14 0.12 0.11 -0.04 1.67 1.71 1dx4A1 ARG 17 HG3 -0.10 -0.06 0.01 -0.04 1.67 1.49 1dx4A1 ARG 17 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.09 1dx4A1 ARG 17 HD3 -0.07 -0.03 0.02 -0.04 3.22 3.10 1dx4A1 SER 18 H -0.06 0.13 0.21 -0.55 8.46 8.19 1dx4A1 SER 18 HA 0.15 0.23 0.99 -0.75 4.49 5.11 1dx4A1 SER 18 HB2 0.02 -0.01 0.02 -0.04 3.95 3.95 1dx4A1 SER 18 HB3 0.03 -0.04 0.10 -0.04 3.93 3.98 1dx4A1 VAL 19 H 0.12 0.60 0.41 -0.55 8.24 8.82 1dx4A1 VAL 19 HA 0.04 0.15 0.92 -0.75 4.13 4.48 1dx4A1 VAL 19 HB 0.11 0.07 0.06 -0.04 2.12 2.31 1dx4A1 VAL 19 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.89 1dx4A1 VAL 19 HG23 0.06 0.01 -0.21 -0.04 0.95 0.76 1dx4A1 THR 20 H 0.03 0.21 0.11 -0.55 8.28 8.09 1dx4A1 THR 20 HA 0.03 0.47 0.94 -0.75 4.39 5.08 1dx4A1 THR 20 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 1dx4A1 THR 20 HG23 0.01 -0.03 -0.21 -0.04 1.22 0.95 1dx4A1 VAL 21 H 0.03 0.75 0.21 -0.55 8.24 8.67 1dx4A1 VAL 21 HA 0.01 0.11 0.86 -0.75 4.13 4.36 1dx4A1 VAL 21 HB 0.00 -0.02 -0.03 -0.04 2.12 2.02 1dx4A1 VAL 21 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 1dx4A1 VAL 21 HG23 0.02 0.03 -0.27 -0.04 0.95 0.69 1dx4A1 GLN 22 H -0.00 0.13 0.11 -0.55 8.47 8.16 1dx4A1 GLN 22 HA -0.01 0.02 0.30 -0.75 4.36 3.92 1dx4A1 GLN 22 HB2 -0.01 0.18 -0.11 -0.04 2.15 2.18 1dx4A1 GLN 22 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 1dx4A1 GLN 22 HG2 -0.02 -0.16 -0.17 -0.04 2.40 2.02 1dx4A1 GLN 22 HG3 -0.02 0.08 -0.06 -0.04 2.39 2.34 1dx4A1 GLN 22 HE21 -0.02 0.19 0.05 -0.04 6.97 7.15 1dx4A1 GLN 22 HE22 -0.02 -0.12 -0.02 -0.04 7.69 7.49 1dx4A1 GLY 23 H 0.00 -0.04 -0.40 -0.55 8.43 7.45 1dx4A1 GLY 23 HA2 0.01 -0.06 0.14 -0.51 4.01 3.59 1dx4A1 GLY 23 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 1dx4A1 ARG 24 H 0.01 0.10 -0.25 -0.55 8.46 7.77 1dx4A1 ARG 24 HA 0.01 0.09 0.73 -0.75 4.34 4.41 1dx4A1 ARG 24 HB2 0.00 0.16 -0.25 -0.04 1.90 1.77 1dx4A1 ARG 24 HB3 0.01 -0.10 -0.09 -0.04 1.80 1.58 1dx4A1 ARG 24 HG2 0.00 -0.02 0.14 -0.04 1.67 1.75 1dx4A1 ARG 24 HG3 -0.00 0.08 -0.05 -0.04 1.67 1.65 1dx4A1 ARG 24 HD2 0.01 -0.10 -0.03 -0.04 3.22 3.06 1dx4A1 ARG 24 HD3 0.00 -0.05 0.07 -0.04 3.22 3.20 1dx4A1 GLU 25 H 0.00 0.17 0.17 -0.55 8.60 8.40 1dx4A1 GLU 25 HA 0.03 0.34 0.99 -0.75 4.29 4.91 1dx4A1 GLU 25 HB2 0.02 -0.05 0.08 -0.04 2.09 2.10 1dx4A1 GLU 25 HB3 -0.02 0.01 0.17 -0.04 1.99 2.11 1dx4A1 GLU 25 HG2 -0.04 -0.01 -0.23 -0.04 2.34 2.02 1dx4A1 GLU 25 HG3 0.08 0.04 0.04 -0.04 2.34 2.46 1dx4A1 VAL 26 H 0.07 0.66 0.42 -0.55 8.24 8.84 1dx4A1 VAL 26 HA 0.02 0.16 0.90 -0.75 4.13 4.46 1dx4A1 VAL 26 HB 0.14 -0.13 -0.02 -0.04 2.12 2.07 1dx4A1 VAL 26 HG13 0.26 0.01 -0.38 -0.04 0.97 0.81 1dx4A1 VAL 26 HG23 0.07 0.02 -0.31 -0.04 0.95 0.69 1dx4A1 HIS 27 H 0.13 0.97 0.26 -0.55 8.41 9.22 1dx4A1 HIS 27 HA -0.02 0.12 0.97 -0.75 4.63 4.95 1dx4A1 HIS 27 HB2 0.29 0.14 0.16 -0.04 3.26 3.82 1dx4A1 HIS 27 HB3 0.05 -0.02 -0.00 -0.04 3.20 3.19 1dx4A1 HIS 27 HD2 0.02 -0.07 -0.17 -0.04 6.97 6.70 1dx4A1 HIS 27 HE1 0.06 0.05 -0.03 -0.04 7.75 7.78 1dx4A1 VAL 28 H -0.10 0.65 0.40 -0.55 8.24 8.65 1dx4A1 VAL 28 HA -0.14 0.28 1.19 -0.75 4.13 4.69 1dx4A1 VAL 28 HB -0.11 -0.02 0.16 -0.04 2.12 2.11 1dx4A1 VAL 28 HG13 -0.49 -0.01 -0.25 -0.04 0.97 0.18 1dx4A1 VAL 28 HG23 0.15 0.00 -0.18 -0.04 0.95 0.87 1dx4A1 TYR 29 H 0.05 0.76 0.36 -0.55 8.29 8.91 1dx4A1 TYR 29 HA -0.09 0.34 1.03 -0.75 4.56 5.08 1dx4A1 TYR 29 HB2 -0.00 -0.07 0.21 -0.04 3.06 3.16 1dx4A1 TYR 29 HB3 0.06 0.00 -0.03 -0.04 2.98 2.97 1dx4A1 TYR 29 HD2 0.11 0.11 -0.10 -0.04 7.15 7.23 1dx4A1 TYR 29 HE2 0.18 0.10 -0.13 -0.04 6.85 6.97 1dx4A1 THR 30 H -0.12 0.52 0.06 -0.55 8.28 8.19 1dx4A1 THR 30 HA -0.15 0.09 1.03 -0.75 4.39 4.60 1dx4A1 THR 30 HB -0.11 -0.09 -0.10 -0.04 4.32 3.99 1dx4A1 THR 30 HG23 -0.32 -0.02 -0.27 -0.04 1.22 0.57 1dx4A1 GLY 31 H -0.03 0.20 0.10 -0.55 8.43 8.16 1dx4A1 GLY 31 HA2 -0.11 -0.11 0.23 -0.51 4.01 3.51 1dx4A1 GLY 31 HA3 -0.17 0.18 0.59 -0.51 4.01 4.10 1dx4A1 ILE 32 H 0.01 0.54 0.09 -0.55 8.25 8.35 1dx4A1 ILE 32 HA -0.09 0.17 0.55 -0.75 4.18 4.06 1dx4A1 ILE 32 HB -0.14 -0.06 0.02 -0.04 1.89 1.67 1dx4A1 ILE 32 HG12 0.04 0.03 -0.19 -0.04 1.49 1.33 1dx4A1 ILE 32 HG13 0.04 -0.04 -0.29 -0.04 1.21 0.88 1dx4A1 ILE 32 HG23 0.01 0.03 -0.22 -0.04 0.93 0.71 1dx4A1 ILE 32 HD13 0.30 -0.01 -0.16 -0.04 0.88 0.97 1dx4A1 PRO 33 HA -0.25 0.16 0.67 -0.51 4.44 4.51 1dx4A1 PRO 33 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1dx4A1 PRO 33 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1dx4A1 PRO 33 HG2 0.81 0.03 0.05 -0.04 2.03 2.88 1dx4A1 PRO 33 HG3 0.18 0.04 0.04 -0.04 2.03 2.24 1dx4A1 PRO 33 HD2 -0.40 0.06 0.17 -0.04 3.68 3.47 1dx4A1 PRO 33 HD3 -0.02 0.24 0.22 -0.04 3.65 4.05 1dx4A1 TYR 34 H -0.47 0.35 0.18 -0.55 8.29 7.81 1dx4A1 TYR 34 HA -0.32 0.21 0.82 -0.75 4.56 4.51 1dx4A1 TYR 34 HB2 -0.40 0.01 0.05 -0.04 3.06 2.68 1dx4A1 TYR 34 HB3 -0.69 0.02 -0.15 -0.04 2.98 2.12 1dx4A1 TYR 34 HD2 -0.12 -0.02 -0.28 -0.04 7.15 6.69 1dx4A1 TYR 34 HE2 0.02 0.03 -0.08 -0.04 6.85 6.78 1dx4A1 ALA 35 H -0.33 0.23 0.03 -0.55 8.40 7.79 1dx4A1 ALA 35 HA -0.09 0.06 0.46 -0.75 4.34 4.02 1dx4A1 ALA 35 HB3 -0.32 0.03 -0.13 -0.04 1.41 0.95 1dx4A1 LYS 36 H -0.07 0.72 0.06 -0.55 8.42 8.58 1dx4A1 LYS 36 HA -0.05 0.02 0.46 -0.75 4.32 4.00 1dx4A1 LYS 36 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.83 1dx4A1 LYS 36 HB3 -0.03 0.01 -0.05 -0.04 1.79 1.68 1dx4A1 LYS 36 HG2 -0.01 -0.13 0.04 -0.04 1.46 1.32 1dx4A1 LYS 36 HG3 -0.02 0.31 -0.11 -0.04 1.46 1.60 1dx4A1 LYS 36 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1dx4A1 LYS 36 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1dx4A1 LYS 36 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1dx4A1 LYS 36 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1dx4A1 PRO 37 HA -0.13 0.02 0.37 -0.51 4.44 4.20 1dx4A1 PRO 37 HB2 -0.03 -0.03 0.14 -0.04 2.28 2.32 1dx4A1 PRO 37 HB3 -0.03 -0.07 0.04 -0.04 2.02 1.92 1dx4A1 PRO 37 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 1dx4A1 PRO 37 HG3 -0.06 0.06 0.09 -0.04 2.03 2.09 1dx4A1 PRO 37 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 1dx4A1 PRO 37 HD3 -0.04 0.19 0.28 -0.04 3.65 4.04 1dx4A1 PRO 38 HA -0.05 0.11 0.33 -0.51 4.44 4.32 1dx4A1 PRO 38 HB2 -0.03 0.03 0.13 -0.04 2.28 2.37 1dx4A1 PRO 38 HB3 -0.04 0.09 0.11 -0.04 2.02 2.13 1dx4A1 PRO 38 HG2 -0.05 0.05 0.10 -0.04 2.03 2.08 1dx4A1 PRO 38 HG3 -0.05 -0.05 0.10 -0.04 2.03 1.99 1dx4A1 PRO 38 HD2 -0.10 -0.11 0.19 -0.04 3.68 3.61 1dx4A1 PRO 38 HD3 -0.14 0.20 0.16 -0.04 3.65 3.83 1dx4A1 VAL 39 H -0.04 0.71 0.25 -0.55 8.24 8.60 1dx4A1 VAL 39 HA -0.06 0.16 0.81 -0.75 4.13 4.29 1dx4A1 VAL 39 HB -0.03 0.08 -0.03 -0.04 2.12 2.10 1dx4A1 VAL 39 HG13 -0.03 -0.01 0.00 -0.04 0.97 0.90 1dx4A1 VAL 39 HG23 -0.04 -0.03 -0.42 -0.04 0.95 0.42 1dx4A1 GLU 40 H -0.05 0.13 0.14 -0.55 8.60 8.27 1dx4A1 GLU 40 HA -0.04 0.18 0.42 -0.75 4.29 4.10 1dx4A1 GLU 40 HB2 -0.02 0.15 -0.13 -0.04 2.09 2.05 1dx4A1 GLU 40 HB3 -0.02 -0.02 0.26 -0.04 1.99 2.17 1dx4A1 GLU 40 HG2 -0.02 0.09 0.08 -0.04 2.34 2.46 1dx4A1 GLU 40 HG3 -0.02 -0.08 -0.02 -0.04 2.34 2.18 1dx4A1 ASP 41 H -0.02 0.12 0.27 -0.55 8.40 8.21 1dx4A1 ASP 41 HA -0.02 0.10 0.43 -0.75 4.63 4.39 1dx4A1 ASP 41 HB2 -0.01 -0.05 0.14 -0.04 2.71 2.76 1dx4A1 ASP 41 HB3 -0.01 0.01 0.12 -0.04 2.70 2.77 1dx4A1 LEU 42 H -0.04 0.44 -0.49 -0.55 8.37 7.74 1dx4A1 LEU 42 HA -0.02 0.24 0.76 -0.75 4.35 4.57 1dx4A1 LEU 42 HB2 -0.04 0.05 0.03 -0.04 1.64 1.64 1dx4A1 LEU 42 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.60 1dx4A1 LEU 42 HG -0.02 -0.08 -0.14 -0.04 1.64 1.36 1dx4A1 LEU 42 HD13 -0.03 0.00 -0.07 -0.04 0.93 0.79 1dx4A1 LEU 42 HD23 -0.03 0.04 -0.03 -0.04 0.89 0.83 1dx4A1 ARG 43 H -0.09 0.36 -0.52 -0.55 8.46 7.65 1dx4A1 ARG 43 HA -0.13 0.10 0.40 -0.75 4.34 3.96 1dx4A1 ARG 43 HB2 -0.22 -0.11 0.05 -0.04 1.90 1.57 1dx4A1 ARG 43 HB3 -0.33 0.13 0.05 -0.04 1.80 1.60 1dx4A1 ARG 43 HG2 -2.19 0.06 -0.28 -0.04 1.67 -0.78 1dx4A1 ARG 43 HG3 -0.54 -0.09 0.06 -0.04 1.67 1.06 1dx4A1 ARG 43 HD2 -0.56 0.05 -0.07 -0.04 3.22 2.60 1dx4A1 ARG 43 HD3 -1.14 -0.03 -0.09 -0.04 3.22 1.91 1dx4A1 PHE 44 H -0.00 0.13 0.17 -0.55 8.34 8.09 1dx4A1 PHE 44 HA 0.03 0.02 0.37 -0.75 4.62 4.29 1dx4A1 PHE 44 HB2 0.02 0.36 0.09 -0.04 3.15 3.58 1dx4A1 PHE 44 HB3 0.01 -0.09 0.14 -0.04 3.06 3.09 1dx4A1 PHE 44 HD2 0.02 0.09 -0.05 -0.04 7.28 7.30 1dx4A1 PHE 44 HE2 -0.09 -0.09 -0.25 -0.04 7.38 6.91 1dx4A1 PHE 44 HZ -0.08 -0.03 -0.11 -0.04 7.32 7.05 1dx4A1 ARG 45 H 0.05 0.21 -1.10 -0.55 8.46 7.07 1dx4A1 ARG 45 HA 0.03 0.10 0.55 -0.75 4.34 4.26 1dx4A1 ARG 45 HB2 -0.01 0.05 -0.03 -0.04 1.90 1.87 1dx4A1 ARG 45 HB3 -0.03 -0.08 0.10 -0.04 1.80 1.75 1dx4A1 ARG 45 HG2 0.03 0.12 0.08 -0.04 1.67 1.86 1dx4A1 ARG 45 HG3 0.05 0.18 -0.06 -0.04 1.67 1.79 1dx4A1 ARG 45 HD2 -0.01 -0.06 0.08 -0.04 3.22 3.20 1dx4A1 ARG 45 HD3 -0.01 -0.10 0.03 -0.04 3.22 3.09 1dx4A1 LYS 46 H -0.12 0.08 0.13 -0.55 8.42 7.96 1dx4A1 LYS 46 HA -0.13 -0.02 0.42 -0.75 4.32 3.84 1dx4A1 LYS 46 HB2 -0.26 -0.02 0.07 -0.04 1.87 1.62 1dx4A1 LYS 46 HB3 -0.38 0.08 0.07 -0.04 1.79 1.52 1dx4A1 LYS 46 HG2 -0.89 -0.03 0.04 -0.04 1.46 0.54 1dx4A1 LYS 46 HG3 -0.35 -0.01 0.09 -0.04 1.46 1.14 1dx4A1 LYS 46 HD2 -0.49 -0.01 0.02 -0.04 1.69 1.17 1dx4A1 LYS 46 HD3 -1.29 0.02 0.01 -0.04 1.68 0.38 1dx4A1 LYS 46 HE2 -1.12 -0.02 -0.02 -0.04 2.99 1.80 1dx4A1 LYS 46 HE3 -0.36 -0.00 0.01 -0.04 2.99 2.60 1dx4A1 PRO 47 HA -0.02 0.13 0.57 -0.51 4.44 4.61 1dx4A1 PRO 47 HB2 0.02 0.03 -0.05 -0.04 2.28 2.25 1dx4A1 PRO 47 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 1dx4A1 PRO 47 HG2 0.12 0.05 -0.06 -0.04 2.03 2.10 1dx4A1 PRO 47 HG3 0.18 -0.02 -0.23 -0.04 2.03 1.92 1dx4A1 PRO 47 HD2 0.03 0.03 0.16 -0.04 3.68 3.86 1dx4A1 PRO 47 HD3 0.09 0.13 0.17 -0.04 3.65 4.00 1dx4A1 VAL 48 H -0.03 0.16 0.16 -0.55 8.24 7.97 1dx4A1 VAL 48 HA -0.00 0.25 0.95 -0.75 4.13 4.58 1dx4A1 VAL 48 HB -0.01 0.07 0.01 -0.04 2.12 2.15 1dx4A1 VAL 48 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.77 1dx4A1 VAL 48 HG23 -0.03 -0.03 0.02 -0.04 0.95 0.87 1dx4A1 PRO 49 HA 0.07 0.11 0.38 -0.51 4.44 4.49 1dx4A1 PRO 49 HB2 0.02 0.00 0.01 -0.04 2.28 2.27 1dx4A1 PRO 49 HB3 0.07 0.06 0.04 -0.04 2.02 2.15 1dx4A1 PRO 49 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1dx4A1 PRO 49 HG3 0.09 0.07 0.06 -0.04 2.03 2.21 1dx4A1 PRO 49 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 1dx4A1 PRO 49 HD3 0.03 0.21 0.18 -0.04 3.65 4.03 1dx4A1 ALA 50 H 0.03 0.14 -0.20 -0.55 8.40 7.83 1dx4A1 ALA 50 HA -0.01 0.01 0.27 -0.75 4.34 3.87 1dx4A1 ALA 50 HB3 0.05 -0.00 -0.27 -0.04 1.41 1.15 1dx4A1 GLU 51 H 0.03 0.03 0.06 -0.55 8.60 8.17 1dx4A1 GLU 51 HA -0.04 0.13 0.52 -0.75 4.29 4.15 1dx4A1 GLU 51 HB2 0.05 -0.08 0.13 -0.04 2.09 2.15 1dx4A1 GLU 51 HB3 0.02 0.10 0.01 -0.04 1.99 2.08 1dx4A1 GLU 51 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 1dx4A1 GLU 51 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1dx4A1 PRO 52 HA -0.82 0.10 0.49 -0.51 4.44 3.69 1dx4A1 PRO 52 HB2 -0.21 0.06 0.06 -0.04 2.28 2.14 1dx4A1 PRO 52 HB3 -0.28 0.03 0.19 -0.04 2.02 1.92 1dx4A1 PRO 52 HG2 -0.07 -0.04 0.07 -0.04 2.03 1.95 1dx4A1 PRO 52 HG3 -0.09 -0.00 0.08 -0.04 2.03 1.98 1dx4A1 PRO 52 HD2 -0.06 -0.02 0.23 -0.04 3.68 3.79 1dx4A1 PRO 52 HD3 -0.12 0.20 0.22 -0.04 3.65 3.91 1dx4A1 TRP 53 H -1.17 0.58 0.33 -0.55 7.97 7.16 1dx4A1 TRP 53 HA 0.06 0.16 1.02 -0.75 4.62 5.10 1dx4A1 TRP 53 HB2 -0.10 0.02 0.06 -0.04 3.23 3.18 1dx4A1 TRP 53 HB3 -0.01 -0.00 0.02 -0.04 3.23 3.19 1dx4A1 TRP 53 HD1 0.03 0.03 -0.08 -0.04 7.22 7.16 1dx4A1 TRP 53 HE1 0.10 -0.28 -0.51 -0.04 10.20 9.47 1dx4A1 TRP 53 HE3 0.04 0.03 -0.08 -0.04 7.59 7.54 1dx4A1 TRP 53 HZ2 0.29 -0.08 -0.22 -0.04 7.44 7.39 1dx4A1 TRP 53 HZ3 0.04 -0.02 -0.09 -0.04 7.13 7.02 1dx4A1 TRP 53 HH2 0.16 0.13 -0.08 -0.04 7.19 7.36 1dx4A1 HIS 54 H -0.06 0.13 0.17 -0.55 8.41 8.11 1dx4A1 HIS 54 HA 0.15 0.17 0.97 -0.75 4.63 5.17 1dx4A1 HIS 54 HB2 0.08 -0.05 0.07 -0.04 3.26 3.32 1dx4A1 HIS 54 HB3 0.09 0.03 0.01 -0.04 3.20 3.28 1dx4A1 HIS 54 HD2 0.05 -0.02 -0.15 -0.04 6.97 6.81 1dx4A1 HIS 54 HE1 0.07 -0.01 0.03 -0.04 7.75 7.79 1dx4A1 GLY 55 H 0.18 0.07 0.14 -0.55 8.43 8.28 1dx4A1 GLY 55 HA2 0.09 -0.02 0.34 -0.51 4.01 3.91 1dx4A1 GLY 55 HA3 0.08 0.07 0.42 -0.51 4.01 4.07 1dx4A1 VAL 56 H 0.01 0.06 0.14 -0.55 8.24 7.90 1dx4A1 VAL 56 HA 0.00 0.19 0.47 -0.75 4.13 4.05 1dx4A1 VAL 56 HB -0.01 0.00 -0.19 -0.04 2.12 1.87 1dx4A1 VAL 56 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1dx4A1 VAL 56 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.83 1dx4A1 LEU 57 H -0.17 0.61 0.34 -0.55 8.37 8.60 1dx4A1 LEU 57 HA -0.24 0.08 0.73 -0.75 4.35 4.17 1dx4A1 LEU 57 HB2 -0.88 0.11 0.04 -0.04 1.64 0.87 1dx4A1 LEU 57 HB3 -0.47 -0.06 0.12 -0.04 1.64 1.19 1dx4A1 LEU 57 HG -0.32 -0.08 0.03 -0.04 1.64 1.23 1dx4A1 LEU 57 HD13 -0.90 0.00 -0.01 -0.04 0.93 -0.02 1dx4A1 LEU 57 HD23 -0.31 0.01 -0.29 -0.04 0.89 0.26 1dx4A1 ASP 58 H -0.15 0.14 0.16 -0.55 8.40 8.01 1dx4A1 ASP 58 HA -0.09 0.12 0.55 -0.75 4.63 4.46 1dx4A1 ASP 58 HB2 -0.08 0.02 0.17 -0.04 2.71 2.77 1dx4A1 ASP 58 HB3 -0.10 -0.00 0.27 -0.04 2.70 2.82 1dx4A1 ALA 59 H -0.07 0.68 0.37 -0.55 8.40 8.83 1dx4A1 ALA 59 HA -0.09 0.36 0.90 -0.75 4.34 4.76 1dx4A1 ALA 59 HB3 0.04 -0.05 -0.10 -0.04 1.41 1.25 1dx4A1 THR 60 H -0.10 0.03 -0.15 -0.55 8.28 7.50 1dx4A1 THR 60 HA -0.12 0.22 1.02 -0.75 4.39 4.76 1dx4A1 THR 60 HB -0.09 -0.04 0.05 -0.04 4.32 4.20 1dx4A1 THR 60 HG23 -0.11 -0.02 -0.22 -0.04 1.22 0.83 1dx4A1 GLY 61 H -0.10 0.06 0.10 -0.55 8.43 7.94 1dx4A1 GLY 61 HA2 -0.07 0.12 0.73 -0.51 4.01 4.27 1dx4A1 GLY 61 HA3 -0.09 0.02 0.27 -0.51 4.01 3.70 1dx4A1 LEU 62 H -0.07 0.09 0.09 -0.55 8.37 7.93 1dx4A1 LEU 62 HA -0.07 0.05 0.50 -0.75 4.35 4.08 1dx4A1 LEU 62 HB2 -0.05 -0.05 0.08 -0.04 1.64 1.58 1dx4A1 LEU 62 HB3 -0.03 0.07 -0.06 -0.04 1.64 1.57 1dx4A1 LEU 62 HG -0.03 -0.01 -0.03 -0.04 1.64 1.52 1dx4A1 LEU 62 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1dx4A1 LEU 62 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1dx4A1 SER 63 H -0.08 0.03 0.01 -0.55 8.46 7.88 1dx4A1 SER 63 HA -0.33 0.08 0.31 -0.75 4.49 3.80 1dx4A1 SER 63 HB2 -0.39 -0.01 0.04 -0.04 3.95 3.55 1dx4A1 SER 63 HB3 -0.19 -0.06 0.04 -0.04 3.93 3.67 1dx4A1 ALA 64 H -0.16 0.09 0.09 -0.55 8.40 7.87 1dx4A1 ALA 64 HA -0.04 0.07 0.44 -0.75 4.34 4.05 1dx4A1 ALA 64 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 1dx4A1 THR 65 H -0.00 0.62 0.17 -0.55 8.28 8.52 1dx4A1 THR 65 HA 0.03 0.12 0.91 -0.75 4.39 4.69 1dx4A1 THR 65 HB -0.04 -0.04 0.07 -0.04 4.32 4.27 1dx4A1 THR 65 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 1dx4A1 CYS 66 H 0.02 0.09 0.06 -0.55 8.50 8.12 1dx4A1 CYS 66 HA -0.04 0.19 0.29 -0.75 4.58 4.26 1dx4A1 CYS 66 HB2 0.02 0.07 -0.01 -0.04 2.97 3.01 1dx4A1 CYS 66 HB3 -0.02 -0.02 0.00 -0.04 2.97 2.90 1dx4A1 VAL 67 H -0.25 0.08 -0.02 -0.55 8.24 7.50 1dx4A1 VAL 67 HA -0.08 -0.00 0.27 -0.75 4.13 3.57 1dx4A1 VAL 67 HB -1.18 0.01 0.03 -0.04 2.12 0.94 1dx4A1 VAL 67 HG13 0.03 0.00 -0.21 -0.04 0.97 0.75 1dx4A1 VAL 67 HG23 -0.35 0.01 -0.23 -0.04 0.95 0.34 1dx4A1 GLN 68 H 0.07 0.23 0.22 -0.55 8.47 8.44 1dx4A1 GLN 68 HA 0.26 0.05 0.47 -0.75 4.36 4.39 1dx4A1 GLN 68 HB2 0.22 -0.01 0.16 -0.04 2.15 2.47 1dx4A1 GLN 68 HB3 0.16 0.23 -0.02 -0.04 2.02 2.36 1dx4A1 GLN 68 HG2 0.06 0.20 -0.16 -0.04 2.40 2.47 1dx4A1 GLN 68 HG3 0.10 -0.06 -0.25 -0.04 2.39 2.14 1dx4A1 GLN 68 HE21 -0.03 0.25 -0.05 -0.04 6.97 7.10 1dx4A1 GLN 68 HE22 0.01 0.28 -0.12 -0.04 7.69 7.82 1dx4A1 GLU 69 H 0.29 0.19 0.15 -0.55 8.60 8.69 1dx4A1 GLU 69 HA 0.08 0.12 0.83 -0.75 4.29 4.57 1dx4A1 GLU 69 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 1dx4A1 GLU 69 HB3 -0.07 0.04 0.07 -0.04 1.99 1.99 1dx4A1 GLU 69 HG2 0.30 -0.00 -0.13 -0.04 2.34 2.47 1dx4A1 GLU 69 HG3 0.16 0.07 -0.05 -0.04 2.34 2.47 1dx4A1 ARG 70 H 0.01 0.11 0.16 -0.55 8.46 8.18 1dx4A1 ARG 70 HA 0.12 0.16 0.70 -0.75 4.34 4.56 1dx4A1 ARG 70 HB2 0.05 -0.04 -0.06 -0.04 1.90 1.81 1dx4A1 ARG 70 HB3 0.10 0.03 0.01 -0.04 1.80 1.90 1dx4A1 ARG 70 HG2 0.06 0.07 -0.04 -0.04 1.67 1.72 1dx4A1 ARG 70 HG3 0.04 -0.03 0.05 -0.04 1.67 1.69 1dx4A1 ARG 70 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1dx4A1 ARG 70 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 1dx4A1 TYR 71 H 0.32 0.21 0.10 -0.55 8.29 8.37 1dx4A1 TYR 71 HA 0.18 0.17 0.78 -0.75 4.56 4.93 1dx4A1 TYR 71 HB2 0.18 0.05 0.15 -0.04 3.06 3.40 1dx4A1 TYR 71 HB3 0.36 -0.10 0.02 -0.04 2.98 3.22 1dx4A1 TYR 71 HD2 0.07 -0.01 -0.02 -0.04 7.15 7.15 1dx4A1 TYR 71 HE2 -0.06 0.03 -0.05 -0.04 6.85 6.72 1dx4A1 GLU 72 H 0.16 0.29 -0.01 -0.55 8.60 8.50 1dx4A1 GLU 72 HA 0.20 0.15 0.70 -0.75 4.29 4.59 1dx4A1 GLU 72 HB2 -0.00 0.06 0.06 -0.04 2.09 2.17 1dx4A1 GLU 72 HB3 0.05 -0.01 0.11 -0.04 1.99 2.09 1dx4A1 GLU 72 HG2 0.06 -0.01 -0.45 -0.04 2.34 1.89 1dx4A1 GLU 72 HG3 0.02 0.04 -0.08 -0.04 2.34 2.28 1dx4A1 TYR 73 H 0.61 0.11 -0.31 -0.55 8.29 8.15 1dx4A1 TYR 73 HA -0.14 0.14 0.43 -0.75 4.56 4.23 1dx4A1 TYR 73 HB2 0.18 -0.06 0.01 -0.04 3.06 3.15 1dx4A1 TYR 73 HB3 -0.66 0.04 -0.04 -0.04 2.98 2.28 1dx4A1 TYR 73 HD2 -0.04 -0.09 0.01 -0.04 7.15 6.99 1dx4A1 TYR 73 HE2 -0.01 0.07 0.03 -0.04 6.85 6.90 1dx4A1 PHE 74 H 0.46 0.03 -0.40 -0.55 8.34 7.88 1dx4A1 PHE 74 HA 0.12 0.29 0.82 -0.75 4.62 5.09 1dx4A1 PHE 74 HB2 0.22 -0.12 0.11 -0.04 3.15 3.32 1dx4A1 PHE 74 HB3 0.28 0.03 0.06 -0.04 3.06 3.40 1dx4A1 PHE 74 HD2 0.23 -0.03 -0.08 -0.04 7.28 7.36 1dx4A1 PHE 74 HE2 -0.13 -0.05 -0.05 -0.04 7.38 7.11 1dx4A1 PHE 74 HZ 0.14 0.04 -0.10 -0.04 7.32 7.35 1dx4A1 PRO 75 HA 0.11 -0.04 0.38 -0.51 4.44 4.38 1dx4A1 PRO 75 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 1dx4A1 PRO 75 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1dx4A1 PRO 75 HG2 -0.01 0.02 0.05 -0.04 2.03 2.04 1dx4A1 PRO 75 HG3 -0.01 0.12 0.06 -0.04 2.03 2.16 1dx4A1 PRO 75 HD2 0.00 0.10 0.04 -0.04 3.68 3.78 1dx4A1 PRO 75 HD3 -0.02 0.35 -0.45 -0.04 3.65 3.50 1dx4A1 GLY 76 H 0.09 0.12 0.18 -0.55 8.43 8.28 1dx4A1 GLY 76 HA2 0.05 0.00 0.32 -0.51 4.01 3.88 1dx4A1 GLY 76 HA3 0.03 0.10 0.44 -0.51 4.01 4.07 1dx4A1 PHE 77 H 0.25 0.63 -0.20 -0.55 8.34 8.47 1dx4A1 PHE 77 HA -0.06 0.10 0.56 -0.75 4.62 4.47 1dx4A1 PHE 77 HB2 0.05 0.14 0.05 -0.04 3.15 3.35 1dx4A1 PHE 77 HB3 0.00 -0.12 0.07 -0.04 3.06 2.97 1dx4A1 PHE 77 HD2 -0.30 0.03 0.10 -0.04 7.28 7.07 1dx4A1 PHE 77 HE2 -0.55 0.02 0.08 -0.04 7.38 6.88 1dx4A1 PHE 77 HZ -0.71 0.87 0.17 -0.04 7.32 7.60 1dx4A1 SER 78 H 0.40 0.18 0.22 -0.55 8.46 8.71 1dx4A1 SER 78 HA 0.08 0.15 0.48 -0.75 4.49 4.44 1dx4A1 SER 78 HB2 0.02 0.10 0.10 -0.04 3.95 4.13 1dx4A1 SER 78 HB3 0.10 -0.02 0.19 -0.04 3.93 4.16 1dx4A1 GLY 79 H 0.20 0.11 0.02 -0.55 8.43 8.22 1dx4A1 GLY 79 HA2 -0.15 0.05 0.28 -0.51 4.01 3.69 1dx4A1 GLY 79 HA3 -1.25 0.06 0.24 -0.51 4.01 2.55 1dx4A1 GLU 80 H -0.41 0.08 -0.39 -0.55 8.60 7.33 1dx4A1 GLU 80 HA 0.32 0.10 0.51 -0.75 4.29 4.46 1dx4A1 GLU 80 HB2 0.28 -0.05 0.00 -0.04 2.09 2.28 1dx4A1 GLU 80 HB3 0.17 0.07 0.02 -0.04 1.99 2.20 1dx4A1 GLU 80 HG2 0.29 0.13 -0.26 -0.04 2.34 2.46 1dx4A1 GLU 80 HG3 0.39 -0.05 0.02 -0.04 2.34 2.65 1dx4A1 GLU 81 H 0.07 0.26 -0.19 -0.55 8.60 8.19 1dx4A1 GLU 81 HA 0.11 0.07 0.52 -0.75 4.29 4.23 1dx4A1 GLU 81 HB2 0.04 0.08 0.18 -0.04 2.09 2.34 1dx4A1 GLU 81 HB3 0.02 0.01 -0.01 -0.04 1.99 1.97 1dx4A1 GLU 81 HG2 0.12 0.05 0.05 -0.04 2.34 2.52 1dx4A1 GLU 81 HG3 0.06 -0.02 -0.01 -0.04 2.34 2.33 1dx4A1 ILE 82 H -0.08 0.47 -0.11 -0.55 8.25 7.97 1dx4A1 ILE 82 HA -0.24 0.06 0.34 -0.75 4.18 3.58 1dx4A1 ILE 82 HB -0.64 -0.09 0.08 -0.04 1.89 1.20 1dx4A1 ILE 82 HG12 -0.16 0.17 -0.02 -0.04 1.49 1.44 1dx4A1 ILE 82 HG13 -1.10 0.03 -0.27 -0.04 1.21 -0.16 1dx4A1 ILE 82 HG23 -0.20 0.02 0.01 -0.04 0.93 0.72 1dx4A1 ILE 82 HD13 -0.33 -0.04 -0.05 -0.04 0.88 0.43 1dx4A1 TRP 83 H 0.08 0.16 -0.92 -0.55 7.97 6.75 1dx4A1 TRP 83 HA -0.11 0.13 0.89 -0.75 4.62 4.78 1dx4A1 TRP 83 HB2 -0.08 0.15 0.02 -0.04 3.23 3.28 1dx4A1 TRP 83 HB3 -0.10 -0.08 0.09 -0.04 3.23 3.10 1dx4A1 TRP 83 HD1 -0.06 0.22 0.02 -0.04 7.22 7.36 1dx4A1 TRP 83 HE1 -0.07 -0.03 -0.05 -0.04 10.20 10.01 1dx4A1 TRP 83 HE3 -0.09 0.02 0.02 -0.04 7.59 7.50 1dx4A1 TRP 83 HZ2 -0.09 -0.01 -0.07 -0.04 7.44 7.23 1dx4A1 TRP 83 HZ3 0.06 -0.03 -0.03 -0.04 7.13 7.08 1dx4A1 TRP 83 HH2 -0.00 -0.02 -0.01 -0.04 7.19 7.12 1dx4A1 ASN 84 H 0.08 0.52 0.01 -0.55 8.53 8.59 1dx4A1 ASN 84 HA 0.15 0.06 0.67 -0.75 4.76 4.88 1dx4A1 ASN 84 HB2 0.08 0.11 0.16 -0.04 2.88 3.18 1dx4A1 ASN 84 HB3 0.08 0.04 0.07 -0.04 2.79 2.94 1dx4A1 ASN 84 HD21 0.22 0.27 0.00 -0.04 7.03 7.48 1dx4A1 ASN 84 HD22 0.13 -0.03 0.01 -0.04 7.74 7.81 1dx4A1 PRO 85 HA -0.01 -0.10 0.30 -0.51 4.44 4.12 1dx4A1 PRO 85 HB2 0.02 0.00 -0.04 -0.04 2.28 2.22 1dx4A1 PRO 85 HB3 0.01 0.10 -0.01 -0.04 2.02 2.08 1dx4A1 PRO 85 HG2 0.05 0.07 -0.07 -0.04 2.03 2.04 1dx4A1 PRO 85 HG3 0.04 0.05 -0.03 -0.04 2.03 2.05 1dx4A1 PRO 85 HD2 0.07 0.03 0.08 -0.04 3.68 3.82 1dx4A1 PRO 85 HD3 0.10 0.12 0.11 -0.04 3.65 3.95 1dx4A1 ASN 86 H -0.03 -0.03 0.09 -0.55 8.53 8.01 1dx4A1 ASN 86 HA -0.05 0.18 0.66 -0.75 4.76 4.80 1dx4A1 ASN 86 HB2 -0.07 -0.06 -0.11 -0.04 2.88 2.59 1dx4A1 ASN 86 HB3 -0.04 -0.01 -0.14 -0.04 2.79 2.55 1dx4A1 ASN 86 HD21 -0.06 -0.04 -0.06 -0.04 7.03 6.82 1dx4A1 ASN 86 HD22 -0.04 0.02 -0.19 -0.04 7.74 7.49 1dx4A1 THR 87 H -0.02 -0.01 0.02 -0.55 8.28 7.72 1dx4A1 THR 87 HA -0.03 0.20 0.81 -0.75 4.39 4.62 1dx4A1 THR 87 HB -0.04 -0.05 0.07 -0.04 4.32 4.25 1dx4A1 THR 87 HG23 -0.04 -0.00 -0.24 -0.04 1.22 0.90 1dx4A1 ASN 88 H -0.03 0.13 0.08 -0.55 8.53 8.16 1dx4A1 ASN 88 HA -0.01 0.04 0.35 -0.75 4.76 4.39 1dx4A1 ASN 88 HB2 -0.03 -0.00 0.07 -0.04 2.88 2.88 1dx4A1 ASN 88 HB3 -0.02 0.05 -0.07 -0.04 2.79 2.72 1dx4A1 ASN 88 HD21 -0.02 0.00 0.01 -0.04 7.03 6.98 1dx4A1 ASN 88 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 1dx4A1 VAL 89 H -0.01 0.11 0.17 -0.55 8.24 7.96 1dx4A1 VAL 89 HA -0.01 0.40 0.97 -0.75 4.13 4.74 1dx4A1 VAL 89 HB -0.01 0.07 -0.12 -0.04 2.12 2.01 1dx4A1 VAL 89 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1dx4A1 VAL 89 HG23 0.00 -0.03 0.06 -0.04 0.95 0.95 1dx4A1 SER 90 H -0.03 0.53 0.08 -0.55 8.46 8.50 1dx4A1 SER 90 HA -0.06 0.10 0.61 -0.75 4.49 4.39 1dx4A1 SER 90 HB2 -0.02 -0.07 0.10 -0.04 3.95 3.92 1dx4A1 SER 90 HB3 -0.02 0.06 -0.27 -0.04 3.93 3.67 1dx4A1 GLU 91 H -0.09 0.16 0.11 -0.55 8.60 8.24 1dx4A1 GLU 91 HA -0.20 0.04 0.46 -0.75 4.29 3.83 1dx4A1 GLU 91 HB2 -0.08 -0.03 0.02 -0.04 2.09 1.97 1dx4A1 GLU 91 HB3 -0.11 0.22 0.06 -0.04 1.99 2.12 1dx4A1 GLU 91 HG2 -0.38 -0.02 0.05 -0.04 2.34 1.95 1dx4A1 GLU 91 HG3 -0.12 -0.08 0.11 -0.04 2.34 2.20 1dx4A1 ASP 92 H -0.02 0.01 -0.40 -0.55 8.40 7.43 1dx4A1 ASP 92 HA -0.03 0.09 0.48 -0.75 4.63 4.42 1dx4A1 ASP 92 HB2 0.01 -0.02 0.00 -0.04 2.71 2.66 1dx4A1 ASP 92 HB3 0.05 -0.02 0.10 -0.04 2.70 2.79 1dx4A1 CYS 93 H -0.03 0.22 0.00 -0.55 8.50 8.15 1dx4A1 CYS 93 HA 0.31 0.16 0.61 -0.75 4.58 4.90 1dx4A1 CYS 93 HB2 0.11 -0.06 -0.17 -0.04 2.97 2.81 1dx4A1 CYS 93 HB3 0.05 0.12 -0.63 -0.04 2.97 2.47 1dx4A1 LEU 94 H -0.23 0.05 0.01 -0.55 8.37 7.65 1dx4A1 LEU 94 HA -0.04 0.16 0.43 -0.75 4.35 4.14 1dx4A1 LEU 94 HB2 -0.57 0.04 0.10 -0.04 1.64 1.18 1dx4A1 LEU 94 HB3 -0.99 0.05 -0.00 -0.04 1.64 0.66 1dx4A1 LEU 94 HG -0.17 -0.08 0.07 -0.04 1.64 1.43 1dx4A1 LEU 94 HD13 -0.18 0.05 -0.03 -0.04 0.93 0.73 1dx4A1 LEU 94 HD23 0.05 -0.00 -0.15 -0.04 0.89 0.75 1dx4A1 TYR 95 H 0.26 0.33 0.39 -0.55 8.29 8.72 1dx4A1 TYR 95 HA 0.04 0.21 0.85 -0.75 4.56 4.90 1dx4A1 TYR 95 HB2 0.05 -0.05 -0.06 -0.04 3.06 2.95 1dx4A1 TYR 95 HB3 -0.00 -0.05 -0.22 -0.04 2.98 2.67 1dx4A1 TYR 95 HD2 -0.03 0.11 -0.57 -0.04 7.15 6.63 1dx4A1 TYR 95 HE2 -0.05 0.08 -0.28 -0.04 6.85 6.56 1dx4A1 ILE 96 H 0.11 0.96 0.31 -0.55 8.25 9.07 1dx4A1 ILE 96 HA 0.23 0.21 1.15 -0.75 4.18 5.01 1dx4A1 ILE 96 HB -0.35 0.06 0.03 -0.04 1.89 1.58 1dx4A1 ILE 96 HG12 -0.03 0.04 -0.02 -0.04 1.49 1.44 1dx4A1 ILE 96 HG13 -0.12 -0.10 -0.21 -0.04 1.21 0.74 1dx4A1 ILE 96 HG23 -0.01 0.00 -0.19 -0.04 0.93 0.69 1dx4A1 ILE 96 HD13 -0.42 -0.00 -0.06 -0.04 0.88 0.35 1dx4A1 ASN 97 H 0.15 0.75 0.46 -0.55 8.53 9.34 1dx4A1 ASN 97 HA -0.12 0.29 1.08 -0.75 4.76 5.26 1dx4A1 ASN 97 HB2 0.10 -0.07 0.11 -0.04 2.88 2.97 1dx4A1 ASN 97 HB3 -0.54 0.04 0.04 -0.04 2.79 2.29 1dx4A1 ASN 97 HD21 0.18 -0.09 -0.26 -0.04 7.03 6.82 1dx4A1 ASN 97 HD22 0.26 -0.01 -0.26 -0.04 7.74 7.69 1dx4A1 VAL 98 H -0.22 0.76 0.39 -0.55 8.24 8.62 1dx4A1 VAL 98 HA 0.09 0.23 1.10 -0.75 4.13 4.79 1dx4A1 VAL 98 HB -0.40 -0.04 0.07 -0.04 2.12 1.70 1dx4A1 VAL 98 HG13 -0.40 0.01 -0.20 -0.04 0.97 0.35 1dx4A1 VAL 98 HG23 -0.22 -0.01 -0.26 -0.04 0.95 0.42 1dx4A1 TRP 99 H 0.45 0.68 0.32 -0.55 7.97 8.88 1dx4A1 TRP 99 HA 0.16 0.12 0.93 -0.75 4.62 5.08 1dx4A1 TRP 99 HB2 0.09 0.11 0.31 -0.04 3.23 3.69 1dx4A1 TRP 99 HB3 0.08 0.02 0.01 -0.04 3.23 3.29 1dx4A1 TRP 99 HD1 0.06 0.02 -0.19 -0.04 7.22 7.06 1dx4A1 TRP 99 HE1 0.03 -0.05 -0.13 -0.04 10.20 10.01 1dx4A1 TRP 99 HE3 0.11 0.54 -0.03 -0.04 7.59 8.17 1dx4A1 TRP 99 HZ2 0.02 -0.00 -0.08 -0.04 7.44 7.34 1dx4A1 TRP 99 HZ3 0.12 -0.02 -0.16 -0.04 7.13 7.03 1dx4A1 TRP 99 HH2 0.07 0.09 -0.10 -0.04 7.19 7.20 1dx4A1 ALA 100 H 0.33 0.68 0.28 -0.55 8.40 9.14 1dx4A1 ALA 100 HA 0.19 0.26 1.07 -0.75 4.34 5.11 1dx4A1 ALA 100 HB3 0.33 0.03 0.05 -0.04 1.41 1.78 1dx4A1 PRO 101 HA 0.03 0.02 0.54 -0.51 4.44 4.52 1dx4A1 PRO 101 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 1dx4A1 PRO 101 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1dx4A1 PRO 101 HG2 0.02 0.05 -0.16 -0.04 2.03 1.90 1dx4A1 PRO 101 HG3 0.04 0.04 -0.07 -0.04 2.03 2.00 1dx4A1 PRO 101 HD2 0.08 0.11 0.06 -0.04 3.68 3.89 1dx4A1 PRO 101 HD3 0.11 0.31 0.04 -0.04 3.65 4.06 1dx4A1 ALA 102 H -0.09 0.63 0.25 -0.55 8.40 8.64 1dx4A1 ALA 102 HA -0.48 0.09 0.19 -0.75 4.34 3.40 1dx4A1 ALA 102 HB3 -0.18 -0.04 0.01 -0.04 1.41 1.16 1dx4A1 THR 137 HA -0.28 -0.06 0.15 -0.75 4.39 3.45 1dx4A1 THR 137 HB -0.56 -0.03 -0.06 -0.04 4.32 3.62 1dx4A1 THR 137 HG23 -0.60 0.00 0.02 -0.04 1.22 0.61 1dx4A1 THR 138 H -0.21 0.18 0.09 -0.55 8.28 7.80 1dx4A1 THR 138 HA 0.15 -0.03 0.42 -0.75 4.39 4.18 1dx4A1 THR 138 HB 0.07 -0.05 0.06 -0.04 4.32 4.36 1dx4A1 THR 138 HG23 0.08 0.02 0.14 -0.04 1.22 1.42 1dx4A1 ASN 139 H 0.14 -0.11 0.17 -0.55 8.53 8.18 1dx4A1 ASN 139 HA 0.07 -0.05 0.29 -0.75 4.76 4.31 1dx4A1 ASN 139 HB2 0.05 -0.14 0.24 -0.04 2.88 3.00 1dx4A1 ASN 139 HB3 0.01 0.34 0.30 -0.04 2.79 3.40 1dx4A1 ASN 139 HD21 0.07 -0.07 -0.03 -0.04 7.03 6.96 1dx4A1 ASN 139 HD22 0.17 -0.06 0.16 -0.04 7.74 7.97 1dx4A1 GLY 140 H 0.17 -0.08 0.05 -0.55 8.43 8.02 1dx4A1 GLY 140 HA2 0.14 0.10 0.19 -0.51 4.01 3.94 1dx4A1 GLY 140 HA3 0.12 0.13 0.27 -0.51 4.01 4.02 1dx4A1 LEU 141 H 0.10 0.80 0.42 -0.55 8.37 9.15 1dx4A1 LEU 141 HA 0.06 0.05 0.60 -0.75 4.35 4.30 1dx4A1 LEU 141 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 1dx4A1 LEU 141 HB3 -0.06 0.07 0.18 -0.04 1.64 1.80 1dx4A1 LEU 141 HG 0.06 -0.02 0.21 -0.04 1.64 1.85 1dx4A1 LEU 141 HD13 0.02 0.00 -0.04 -0.04 0.93 0.88 1dx4A1 LEU 141 HD23 0.02 0.01 0.08 -0.04 0.89 0.97 1dx4A1 PRO 142 HA -0.56 0.22 0.73 -0.51 4.44 4.32 1dx4A1 PRO 142 HB2 -0.63 -0.07 0.03 -0.04 2.28 1.57 1dx4A1 PRO 142 HB3 -1.38 0.17 0.07 -0.04 2.02 0.84 1dx4A1 PRO 142 HG2 -1.04 0.05 0.09 -0.04 2.03 1.09 1dx4A1 PRO 142 HG3 -3.53 0.06 0.11 -0.04 2.03 -1.36 1dx4A1 PRO 142 HD2 -0.38 0.16 0.35 -0.04 3.68 3.77 1dx4A1 PRO 142 HD3 -0.40 0.05 0.28 -0.04 3.65 3.54 1dx4A1 ILE 143 H -0.16 0.83 0.37 -0.55 8.25 8.73 1dx4A1 ILE 143 HA -0.04 0.22 1.06 -0.75 4.18 4.67 1dx4A1 ILE 143 HB 0.02 -0.00 0.01 -0.04 1.89 1.88 1dx4A1 ILE 143 HG12 0.02 -0.02 -0.23 -0.04 1.49 1.22 1dx4A1 ILE 143 HG13 -0.00 0.08 -0.37 -0.04 1.21 0.88 1dx4A1 ILE 143 HG23 0.07 -0.03 -0.27 -0.04 0.93 0.66 1dx4A1 ILE 143 HD13 0.02 -0.02 -0.37 -0.04 0.88 0.47 1dx4A1 LEU 144 H 0.03 0.74 0.28 -0.55 8.37 8.87 1dx4A1 LEU 144 HA 0.07 0.29 1.06 -0.75 4.35 5.02 1dx4A1 LEU 144 HB2 -0.02 0.07 0.18 -0.04 1.64 1.83 1dx4A1 LEU 144 HB3 0.05 -0.09 -0.07 -0.04 1.64 1.49 1dx4A1 LEU 144 HG -0.28 0.02 -0.08 -0.04 1.64 1.27 1dx4A1 LEU 144 HD13 -0.23 0.02 -0.32 -0.04 0.93 0.36 1dx4A1 LEU 144 HD23 -0.55 -0.02 -0.17 -0.04 0.89 0.11 1dx4A1 ILE 145 H 0.31 0.61 0.36 -0.55 8.25 8.98 1dx4A1 ILE 145 HA 0.31 0.22 1.10 -0.75 4.18 5.05 1dx4A1 ILE 145 HB 0.20 -0.04 0.12 -0.04 1.89 2.13 1dx4A1 ILE 145 HG12 0.20 -0.01 -0.18 -0.04 1.49 1.45 1dx4A1 ILE 145 HG13 0.16 0.02 -0.30 -0.04 1.21 1.06 1dx4A1 ILE 145 HG23 0.32 -0.02 -0.24 -0.04 0.93 0.95 1dx4A1 ILE 145 HD13 0.12 0.00 -0.12 -0.04 0.88 0.84 1dx4A1 TRP 146 H 0.26 0.74 0.42 -0.55 7.97 8.85 1dx4A1 TRP 146 HA -0.80 0.38 1.00 -0.75 4.62 4.45 1dx4A1 TRP 146 HB2 -0.93 0.01 -0.03 -0.04 3.23 2.25 1dx4A1 TRP 146 HB3 -0.17 0.06 0.16 -0.04 3.23 3.24 1dx4A1 TRP 146 HD1 -0.21 -0.04 -0.11 -0.04 7.22 6.82 1dx4A1 TRP 146 HE1 -1.47 -0.09 -0.11 -0.04 10.20 8.50 1dx4A1 TRP 146 HE3 -1.79 0.12 -0.25 -0.04 7.59 5.62 1dx4A1 TRP 146 HZ2 -0.36 -0.11 -0.07 -0.04 7.44 6.87 1dx4A1 TRP 146 HZ3 0.02 -0.00 -0.27 -0.04 7.13 6.84 1dx4A1 TRP 146 HH2 0.15 -0.13 -0.12 -0.04 7.19 7.04 1dx4A1 ILE 147 H -1.10 0.54 0.38 -0.55 8.25 7.52 1dx4A1 ILE 147 HA -0.83 0.16 0.97 -0.75 4.18 3.72 1dx4A1 ILE 147 HB -0.54 0.03 0.18 -0.04 1.89 1.52 1dx4A1 ILE 147 HG12 -0.23 0.04 -0.16 -0.04 1.49 1.09 1dx4A1 ILE 147 HG13 -0.24 0.05 -0.32 -0.04 1.21 0.66 1dx4A1 ILE 147 HG23 -0.60 0.00 -0.08 -0.04 0.93 0.22 1dx4A1 ILE 147 HD13 -0.09 -0.01 -0.16 -0.04 0.88 0.57 1dx4A1 TYR 148 H -0.65 0.19 0.08 -0.55 8.29 7.35 1dx4A1 TYR 148 HA -0.76 0.00 0.47 -0.75 4.56 3.52 1dx4A1 TYR 148 HB2 0.19 -0.02 0.11 -0.04 3.06 3.29 1dx4A1 TYR 148 HB3 -0.03 0.06 -0.00 -0.04 2.98 2.97 1dx4A1 TYR 148 HD2 0.03 0.16 -0.24 -0.04 7.15 7.06 1dx4A1 TYR 148 HE2 -0.15 0.13 -0.09 -0.04 6.85 6.71 1dx4A1 GLY 149 H 0.15 0.09 0.21 -0.55 8.43 8.34 1dx4A1 GLY 149 HA2 -0.10 0.14 0.85 -0.51 4.01 4.39 1dx4A1 GLY 149 HA3 -0.06 -0.02 0.51 -0.51 4.01 3.92 1dx4A1 GLY 150 H -0.15 -0.26 0.31 -0.55 8.43 7.79 1dx4A1 GLY 150 HA2 -0.10 0.05 0.29 -0.51 4.01 3.73 1dx4A1 GLY 150 HA3 0.04 0.41 0.69 -0.51 4.01 4.64 1dx4A1 GLY 151 H -0.30 -0.14 0.27 -0.55 8.43 7.72 1dx4A1 GLY 151 HA2 -0.39 0.09 0.39 -0.51 4.01 3.59 1dx4A1 GLY 151 HA3 -0.77 0.13 0.42 -0.51 4.01 3.27 1dx4A1 PHE 152 H -0.26 -0.02 -0.36 -0.55 8.34 7.15 1dx4A1 PHE 152 HA 0.17 0.08 0.15 -0.75 4.62 4.27 1dx4A1 PHE 152 HB2 -0.17 0.42 -0.18 -0.04 3.15 3.18 1dx4A1 PHE 152 HB3 -0.40 -0.06 -0.03 -0.04 3.06 2.53 1dx4A1 PHE 152 HD2 0.15 0.10 -0.15 -0.04 7.28 7.34 1dx4A1 PHE 152 HE2 0.14 0.03 -0.05 -0.04 7.38 7.47 1dx4A1 PHE 152 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 1dx4A1 MET 153 H 0.02 0.20 -0.62 -0.55 8.47 7.52 1dx4A1 MET 153 HA 0.11 0.01 0.84 -0.75 4.52 4.73 1dx4A1 MET 153 HB2 0.15 0.03 0.08 -0.04 2.15 2.38 1dx4A1 MET 153 HB3 0.32 -0.03 0.02 -0.04 2.03 2.30 1dx4A1 MET 153 HG2 -0.06 0.28 -0.09 -0.04 2.63 2.72 1dx4A1 MET 153 HG3 0.08 -0.04 0.04 -0.04 2.56 2.60 1dx4A1 MET 153 HE3 -0.07 0.06 -0.02 -0.04 2.10 2.03 1dx4A1 THR 154 H 0.11 0.40 0.18 -0.55 8.28 8.43 1dx4A1 THR 154 HA 0.17 0.24 0.77 -0.75 4.39 4.81 1dx4A1 THR 154 HB 0.19 -0.05 0.15 -0.04 4.32 4.57 1dx4A1 THR 154 HG23 0.42 -0.01 -0.18 -0.04 1.22 1.41 1dx4A1 GLY 155 H 0.05 0.13 0.08 -0.55 8.43 8.15 1dx4A1 GLY 155 HA2 0.00 0.00 0.41 -0.51 4.01 3.92 1dx4A1 GLY 155 HA3 0.06 0.30 0.85 -0.51 4.01 4.71 1dx4A1 SER 156 H -0.39 0.26 0.16 -0.55 8.46 7.94 1dx4A1 SER 156 HA -0.68 0.16 0.64 -0.75 4.49 3.85 1dx4A1 SER 156 HB2 -0.14 0.18 -0.09 -0.04 3.95 3.85 1dx4A1 SER 156 HB3 -0.11 0.02 -0.07 -0.04 3.93 3.72 1dx4A1 ALA 157 H 0.02 0.25 0.06 -0.55 8.40 8.18 1dx4A1 ALA 157 HA 0.45 0.12 0.53 -0.75 4.34 4.69 1dx4A1 ALA 157 HB3 0.33 0.07 -0.02 -0.04 1.41 1.74 1dx4A1 THR 158 H 0.05 -0.06 -0.50 -0.55 8.28 7.22 1dx4A1 THR 158 HA 0.11 0.25 0.57 -0.75 4.39 4.56 1dx4A1 THR 158 HB 0.01 0.04 -0.04 -0.04 4.32 4.28 1dx4A1 THR 158 HG23 0.03 0.03 -0.18 -0.04 1.22 1.06 1dx4A1 LEU 159 H -0.02 0.13 -0.30 -0.55 8.37 7.63 1dx4A1 LEU 159 HA -0.20 0.07 0.30 -0.75 4.35 3.76 1dx4A1 LEU 159 HB2 -0.85 -0.06 -0.04 -0.04 1.64 0.65 1dx4A1 LEU 159 HB3 -0.57 0.04 0.06 -0.04 1.64 1.13 1dx4A1 LEU 159 HG -0.09 0.19 0.09 -0.04 1.64 1.79 1dx4A1 LEU 159 HD13 -0.21 0.04 0.05 -0.04 0.93 0.77 1dx4A1 LEU 159 HD23 -0.12 0.00 -0.15 -0.04 0.89 0.59 1dx4A1 ASP 160 H -0.26 0.17 0.17 -0.55 8.40 7.93 1dx4A1 ASP 160 HA -0.15 0.14 0.41 -0.75 4.63 4.27 1dx4A1 ASP 160 HB2 -0.26 -0.05 0.16 -0.04 2.71 2.52 1dx4A1 ASP 160 HB3 -0.20 0.01 -0.03 -0.04 2.70 2.44 1dx4A1 ILE 161 H -0.50 0.11 -0.12 -0.55 8.25 7.18 1dx4A1 ILE 161 HA -0.37 0.04 0.28 -0.75 4.18 3.38 1dx4A1 ILE 161 HB -0.66 0.00 0.06 -0.04 1.89 1.24 1dx4A1 ILE 161 HG12 -0.27 -0.02 -0.04 -0.04 1.49 1.12 1dx4A1 ILE 161 HG13 -0.25 0.03 -0.08 -0.04 1.21 0.87 1dx4A1 ILE 161 HG23 -1.05 0.00 -0.23 -0.04 0.93 -0.39 1dx4A1 ILE 161 HD13 -0.20 -0.02 0.02 -0.04 0.88 0.65 1dx4A1 TYR 162 H -0.52 0.31 -0.84 -0.55 8.29 6.70 1dx4A1 TYR 162 HA -1.70 0.12 0.59 -0.75 4.56 2.82 1dx4A1 TYR 162 HB2 -0.22 0.22 -0.15 -0.04 3.06 2.86 1dx4A1 TYR 162 HB3 -0.56 -0.01 0.02 -0.04 2.98 2.39 1dx4A1 TYR 162 HD2 -0.35 0.09 -0.17 -0.04 7.15 6.69 1dx4A1 TYR 162 HE2 0.34 -0.02 -0.01 -0.04 6.85 7.12 1dx4A1 ASN 163 H -0.34 0.76 -0.16 -0.55 8.53 8.24 1dx4A1 ASN 163 HA -0.18 0.01 0.37 -0.75 4.76 4.21 1dx4A1 ASN 163 HB2 -0.07 0.04 0.14 -0.04 2.88 2.95 1dx4A1 ASN 163 HB3 -0.18 0.03 0.14 -0.04 2.79 2.74 1dx4A1 ASN 163 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.89 1dx4A1 ASN 163 HD22 -0.09 0.06 -0.04 -0.04 7.74 7.63 1dx4A1 ALA 164 H -1.64 0.17 0.12 -0.55 8.40 6.50 1dx4A1 ALA 164 HA -0.33 0.20 0.70 -0.75 4.34 4.15 1dx4A1 ALA 164 HB3 -1.17 0.04 0.05 -0.04 1.41 0.30 1dx4A1 ASP 165 H -0.31 0.10 -0.39 -0.55 8.40 7.25 1dx4A1 ASP 165 HA 0.06 0.12 0.32 -0.75 4.63 4.37 1dx4A1 ASP 165 HB2 -0.02 -0.06 0.04 -0.04 2.71 2.63 1dx4A1 ASP 165 HB3 0.04 0.01 -0.10 -0.04 2.70 2.61 1dx4A1 ILE 166 H -0.09 0.12 -0.14 -0.55 8.25 7.60 1dx4A1 ILE 166 HA -0.04 -0.02 0.22 -0.75 4.18 3.59 1dx4A1 ILE 166 HB -0.07 0.15 -0.03 -0.04 1.89 1.89 1dx4A1 ILE 166 HG12 -0.04 -0.03 -0.06 -0.04 1.49 1.31 1dx4A1 ILE 166 HG13 -0.05 -0.13 -0.02 -0.04 1.21 0.98 1dx4A1 ILE 166 HG23 -0.06 0.07 -0.16 -0.04 0.93 0.73 1dx4A1 ILE 166 HD13 -0.06 0.03 -0.06 -0.04 0.88 0.75 1dx4A1 MET 167 H -0.11 0.08 -0.40 -0.55 8.47 7.49 1dx4A1 MET 167 HA -0.10 0.04 0.23 -0.75 4.52 3.93 1dx4A1 MET 167 HB2 -0.12 0.07 0.03 -0.04 2.15 2.09 1dx4A1 MET 167 HB3 -0.15 -0.00 0.02 -0.04 2.03 1.86 1dx4A1 MET 167 HG2 -0.15 0.05 -0.34 -0.04 2.63 2.16 1dx4A1 MET 167 HG3 -0.19 0.00 -0.07 -0.04 2.56 2.26 1dx4A1 MET 167 HE3 -0.50 -0.03 -0.06 -0.04 2.10 1.48 1dx4A1 ALA 168 H -0.10 0.52 -0.16 -0.55 8.40 8.12 1dx4A1 ALA 168 HA -0.01 0.15 0.38 -0.75 4.34 4.10 1dx4A1 ALA 168 HB3 0.10 -0.01 0.07 -0.04 1.41 1.53 1dx4A1 ALA 169 H 0.00 0.48 -0.13 -0.55 8.40 8.22 1dx4A1 ALA 169 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1dx4A1 ALA 169 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.32 1dx4A1 VAL 170 H -0.03 0.46 0.03 -0.55 8.24 8.15 1dx4A1 VAL 170 HA -0.02 0.01 0.36 -0.75 4.13 3.72 1dx4A1 VAL 170 HB -0.05 0.09 -0.01 -0.04 2.12 2.11 1dx4A1 VAL 170 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.75 1dx4A1 VAL 170 HG23 -0.03 -0.03 0.03 -0.04 0.95 0.88 1dx4A1 GLY 171 H -0.06 0.49 -0.27 -0.55 8.43 8.05 1dx4A1 GLY 171 HA2 -0.06 0.02 0.60 -0.51 4.01 4.05 1dx4A1 GLY 171 HA3 -0.09 -0.01 0.22 -0.51 4.01 3.62 1dx4A1 ASN 172 H -0.04 0.26 -0.30 -0.55 8.53 7.91 1dx4A1 ASN 172 HA -0.02 0.02 0.45 -0.75 4.76 4.46 1dx4A1 ASN 172 HB2 -0.02 0.00 -0.11 -0.04 2.88 2.70 1dx4A1 ASN 172 HB3 -0.04 0.14 0.23 -0.04 2.79 3.09 1dx4A1 ASN 172 HD21 0.01 -0.08 0.05 -0.04 7.03 6.97 1dx4A1 ASN 172 HD22 -0.00 -0.01 0.08 -0.04 7.74 7.76 1dx4A1 VAL 173 H -0.04 0.38 0.24 -0.55 8.24 8.27 1dx4A1 VAL 173 HA -0.10 0.13 0.75 -0.75 4.13 4.15 1dx4A1 VAL 173 HB -0.18 0.12 0.00 -0.04 2.12 2.03 1dx4A1 VAL 173 HG13 -0.25 0.04 -0.26 -0.04 0.97 0.45 1dx4A1 VAL 173 HG23 -0.12 -0.06 -0.32 -0.04 0.95 0.42 1dx4A1 ILE 174 H -0.06 0.71 0.31 -0.55 8.25 8.66 1dx4A1 ILE 174 HA 0.11 0.28 0.85 -0.75 4.18 4.67 1dx4A1 ILE 174 HB 0.02 0.07 0.17 -0.04 1.89 2.11 1dx4A1 ILE 174 HG12 0.04 -0.01 -0.06 -0.04 1.49 1.41 1dx4A1 ILE 174 HG13 0.07 -0.07 -0.19 -0.04 1.21 0.98 1dx4A1 ILE 174 HG23 0.07 -0.03 -0.15 -0.04 0.93 0.78 1dx4A1 ILE 174 HD13 0.14 0.03 0.02 -0.04 0.88 1.03 1dx4A1 VAL 175 H 0.24 0.46 0.37 -0.55 8.24 8.76 1dx4A1 VAL 175 HA 0.18 0.31 0.98 -0.75 4.13 4.86 1dx4A1 VAL 175 HB 0.14 -0.08 0.17 -0.04 2.12 2.31 1dx4A1 VAL 175 HG13 0.16 -0.02 -0.13 -0.04 0.97 0.94 1dx4A1 VAL 175 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 1dx4A1 ALA 176 H 0.30 0.72 0.44 -0.55 8.40 9.31 1dx4A1 ALA 176 HA 0.46 0.23 1.24 -0.75 4.34 5.52 1dx4A1 ALA 176 HB3 0.21 -0.01 0.09 -0.04 1.41 1.66 1dx4A1 SER 177 H 0.39 0.56 0.48 -0.55 8.46 9.34 1dx4A1 SER 177 HA 0.22 0.26 0.85 -0.75 4.49 5.07 1dx4A1 SER 177 HB2 0.37 -0.10 0.18 -0.04 3.95 4.36 1dx4A1 SER 177 HB3 0.44 0.04 -0.01 -0.04 3.93 4.36 1dx4A1 PHE 178 H -0.20 0.29 0.30 -0.55 8.34 8.18 1dx4A1 PHE 178 HA 0.22 0.14 0.69 -0.75 4.62 4.91 1dx4A1 PHE 178 HB2 0.13 0.10 0.07 -0.04 3.15 3.41 1dx4A1 PHE 178 HB3 0.03 0.06 -0.07 -0.04 3.06 3.04 1dx4A1 PHE 178 HD2 0.11 0.11 -0.52 -0.04 7.28 6.94 1dx4A1 PHE 178 HE2 -0.02 -0.02 -0.21 -0.04 7.38 7.08 1dx4A1 PHE 178 HZ -0.15 -0.02 -0.11 -0.04 7.32 7.00 1dx4A1 GLN 179 H 0.48 0.43 0.32 -0.55 8.47 9.16 1dx4A1 GLN 179 HA 0.52 0.03 0.82 -0.75 4.36 4.98 1dx4A1 GLN 179 HB2 0.29 0.16 0.14 -0.04 2.15 2.70 1dx4A1 GLN 179 HB3 0.22 -0.08 0.03 -0.04 2.02 2.15 1dx4A1 GLN 179 HG2 0.26 -0.02 0.09 -0.04 2.40 2.69 1dx4A1 GLN 179 HG3 0.19 0.27 0.15 -0.04 2.39 2.96 1dx4A1 GLN 179 HE21 -0.04 -0.21 0.15 -0.04 6.97 6.83 1dx4A1 GLN 179 HE22 0.05 0.40 0.17 -0.04 7.69 8.27 1dx4A1 TYR 180 H 0.16 0.26 0.12 -0.55 8.29 8.28 1dx4A1 TYR 180 HA 0.30 0.12 0.63 -0.75 4.56 4.85 1dx4A1 TYR 180 HB2 0.20 0.17 0.09 -0.04 3.06 3.48 1dx4A1 TYR 180 HB3 0.39 0.03 -0.17 -0.04 2.98 3.19 1dx4A1 TYR 180 HD2 -0.10 0.09 -0.19 -0.04 7.15 6.91 1dx4A1 TYR 180 HE2 -0.62 -0.03 -0.13 -0.04 6.85 6.03 1dx4A1 ARG 181 H 0.23 0.15 0.05 -0.55 8.46 8.34 1dx4A1 ARG 181 HA 0.11 0.00 0.34 -0.75 4.34 4.04 1dx4A1 ARG 181 HB2 0.11 -0.00 -0.02 -0.04 1.90 1.95 1dx4A1 ARG 181 HB3 0.16 -0.01 -0.37 -0.04 1.80 1.54 1dx4A1 ARG 181 HG2 0.07 -0.04 -0.03 -0.04 1.67 1.63 1dx4A1 ARG 181 HG3 0.08 -0.06 -0.03 -0.04 1.67 1.62 1dx4A1 ARG 181 HD2 0.13 0.15 -0.13 -0.04 3.22 3.33 1dx4A1 ARG 181 HD3 0.04 0.05 0.02 -0.04 3.22 3.29 1dx4A1 VAL 182 H 0.18 0.17 0.11 -0.55 8.24 8.14 1dx4A1 VAL 182 HA 0.49 0.18 0.77 -0.75 4.13 4.81 1dx4A1 VAL 182 HB 0.24 -0.04 -0.62 -0.04 2.12 1.65 1dx4A1 VAL 182 HG13 0.05 0.05 -0.41 -0.04 0.97 0.62 1dx4A1 VAL 182 HG23 0.15 -0.02 -0.26 -0.04 0.95 0.79 1dx4A1 GLY 183 H 0.33 0.84 0.33 -0.55 8.43 9.38 1dx4A1 GLY 183 HA2 0.08 0.08 0.38 -0.51 4.01 4.04 1dx4A1 GLY 183 HA3 0.19 0.12 0.56 -0.51 4.01 4.38 1dx4A1 ALA 184 H -0.09 0.23 0.11 -0.55 8.40 8.10 1dx4A1 ALA 184 HA -0.00 0.06 0.20 -0.75 4.34 3.84 1dx4A1 ALA 184 HB3 -0.23 0.04 0.02 -0.04 1.41 1.19 1dx4A1 PHE 185 H 0.01 0.16 -0.44 -0.55 8.34 7.51 1dx4A1 PHE 185 HA 0.34 0.07 0.38 -0.75 4.62 4.65 1dx4A1 PHE 185 HB2 0.12 0.20 0.02 -0.04 3.15 3.44 1dx4A1 PHE 185 HB3 0.08 -0.01 0.04 -0.04 3.06 3.13 1dx4A1 PHE 185 HD2 0.05 0.18 0.05 -0.04 7.28 7.52 1dx4A1 PHE 185 HE2 0.06 0.01 -0.05 -0.04 7.38 7.35 1dx4A1 PHE 185 HZ 0.08 0.15 0.05 -0.04 7.32 7.55 1dx4A1 GLY 186 H 0.27 0.44 -0.63 -0.55 8.43 7.96 1dx4A1 GLY 186 HA2 -0.02 0.19 0.63 -0.51 4.01 4.30 1dx4A1 GLY 186 HA3 -0.11 0.12 -0.09 -0.51 4.01 3.43 1dx4A1 PHE 187 H 0.17 0.34 -0.23 -0.55 8.34 8.07 1dx4A1 PHE 187 HA 0.06 -0.05 0.89 -0.75 4.62 4.76 1dx4A1 PHE 187 HB2 0.01 0.05 -0.07 -0.04 3.15 3.10 1dx4A1 PHE 187 HB3 -0.03 0.04 0.18 -0.04 3.06 3.21 1dx4A1 PHE 187 HD2 0.02 0.06 -0.09 -0.04 7.28 7.23 1dx4A1 PHE 187 HE2 0.10 0.05 -0.08 -0.04 7.38 7.41 1dx4A1 PHE 187 HZ 0.21 0.02 -0.18 -0.04 7.32 7.33 1dx4A1 LEU 188 H 0.02 0.30 -0.09 -0.55 8.37 8.05 1dx4A1 LEU 188 HA -0.07 0.03 0.49 -0.75 4.35 4.04 1dx4A1 LEU 188 HB2 -0.45 0.06 0.12 -0.04 1.64 1.33 1dx4A1 LEU 188 HB3 -0.42 0.04 0.15 -0.04 1.64 1.36 1dx4A1 LEU 188 HG -0.36 -0.04 -0.31 -0.04 1.64 0.89 1dx4A1 LEU 188 HD13 -0.21 -0.02 -0.05 -0.04 0.93 0.61 1dx4A1 LEU 188 HD23 -1.39 -0.00 -0.10 -0.04 0.89 -0.64 1dx4A1 HIS 189 H 0.06 0.23 0.18 -0.55 8.41 8.34 1dx4A1 HIS 189 HA -0.01 0.28 0.70 -0.75 4.63 4.84 1dx4A1 HIS 189 HB2 0.04 -0.01 -0.06 -0.04 3.26 3.18 1dx4A1 HIS 189 HB3 0.00 -0.03 0.08 -0.04 3.20 3.21 1dx4A1 HIS 189 HD2 0.01 0.03 -0.01 -0.04 6.97 6.96 1dx4A1 HIS 189 HE1 0.06 0.03 0.06 -0.04 7.75 7.86 1dx4A1 LEU 190 H -0.18 0.45 0.21 -0.55 8.37 8.30 1dx4A1 LEU 190 HA -0.17 0.11 0.73 -0.75 4.35 4.27 1dx4A1 LEU 190 HB2 -0.10 0.05 -0.13 -0.04 1.64 1.42 1dx4A1 LEU 190 HB3 -0.10 -0.04 0.02 -0.04 1.64 1.48 1dx4A1 LEU 190 HG -0.14 -0.08 -0.67 -0.04 1.64 0.72 1dx4A1 LEU 190 HD13 -0.15 0.01 -0.18 -0.04 0.93 0.56 1dx4A1 LEU 190 HD23 -0.09 0.05 -0.09 -0.04 0.89 0.73 1dx4A1 ALA 191 H -0.27 0.24 0.15 -0.55 8.40 7.97 1dx4A1 ALA 191 HA -0.05 0.03 0.24 -0.75 4.34 3.80 1dx4A1 ALA 191 HB3 -0.07 0.03 0.07 -0.04 1.41 1.39 1dx4A1 PRO 192 HA -0.02 0.09 0.42 -0.51 4.44 4.41 1dx4A1 PRO 192 HB2 -0.05 -0.00 -0.07 -0.04 2.28 2.11 1dx4A1 PRO 192 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.98 1dx4A1 PRO 192 HG2 0.02 0.01 -0.04 -0.04 2.03 1.97 1dx4A1 PRO 192 HG3 0.01 0.06 -0.01 -0.04 2.03 2.05 1dx4A1 PRO 192 HD2 -0.44 0.05 -0.34 -0.04 3.68 2.91 1dx4A1 PRO 192 HD3 -0.48 0.11 0.02 -0.04 3.65 3.26 1dx4A1 GLU 193 H -0.09 0.36 -0.26 -0.55 8.60 8.07 1dx4A1 GLU 193 HA -0.03 0.02 0.46 -0.75 4.29 3.99 1dx4A1 GLU 193 HB2 -0.07 0.16 0.05 -0.04 2.09 2.19 1dx4A1 GLU 193 HB3 -0.05 -0.09 -0.01 -0.04 1.99 1.80 1dx4A1 GLU 193 HG2 -0.05 -0.05 -0.02 -0.04 2.34 2.18 1dx4A1 GLU 193 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.26 1dx4A1 MET 194 H -0.04 0.40 -0.43 -0.55 8.47 7.86 1dx4A1 MET 194 HA -0.06 0.23 0.90 -0.75 4.52 4.83 1dx4A1 MET 194 HB2 0.02 0.04 -0.13 -0.04 2.15 2.04 1dx4A1 MET 194 HB3 -0.09 -0.06 0.09 -0.04 2.03 1.92 1dx4A1 MET 194 HG2 -0.13 0.11 -0.19 -0.04 2.63 2.39 1dx4A1 MET 194 HG3 -0.07 0.01 -0.31 -0.04 2.56 2.14 1dx4A1 MET 194 HE3 -0.03 0.05 -0.40 -0.04 2.10 1.67 1dx4A1 PRO 195 HA 0.07 0.14 0.61 -0.51 4.44 4.75 1dx4A1 PRO 195 HB2 0.28 -0.13 0.07 -0.04 2.28 2.46 1dx4A1 PRO 195 HB3 0.10 0.02 0.14 -0.04 2.02 2.24 1dx4A1 PRO 195 HG2 0.10 0.06 0.13 -0.04 2.03 2.28 1dx4A1 PRO 195 HG3 0.04 0.10 0.06 -0.04 2.03 2.19 1dx4A1 PRO 195 HD2 -0.01 -0.01 0.23 -0.04 3.68 3.85 1dx4A1 PRO 195 HD3 -0.08 0.30 0.27 -0.04 3.65 4.10 1dx4A1 SER 196 H 0.06 0.17 0.16 -0.55 8.46 8.30 1dx4A1 SER 196 HA 0.04 0.12 0.31 -0.75 4.49 4.21 1dx4A1 SER 196 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 1dx4A1 SER 196 HB3 0.01 0.05 0.05 -0.04 3.93 4.00 1dx4A1 GLU 197 H 0.04 0.04 -0.34 -0.55 8.60 7.79 1dx4A1 GLU 197 HA -0.13 0.05 0.37 -0.75 4.29 3.83 1dx4A1 GLU 197 HB2 -0.11 -0.03 0.08 -0.04 2.09 2.00 1dx4A1 GLU 197 HB3 -0.27 0.01 0.03 -0.04 1.99 1.72 1dx4A1 GLU 197 HG2 -0.80 0.04 -0.17 -0.04 2.34 1.37 1dx4A1 GLU 197 HG3 -0.28 -0.00 0.04 -0.04 2.34 2.06 1dx4A1 PHE 198 H 0.29 0.55 -0.24 -0.55 8.34 8.39 1dx4A1 PHE 198 HA -0.01 0.15 0.67 -0.75 4.62 4.68 1dx4A1 PHE 198 HB2 -0.01 0.11 0.02 -0.04 3.15 3.23 1dx4A1 PHE 198 HB3 -0.00 -0.05 0.10 -0.04 3.06 3.07 1dx4A1 PHE 198 HD2 0.00 0.08 0.00 -0.04 7.28 7.32 1dx4A1 PHE 198 HE2 0.01 -0.01 0.02 -0.04 7.38 7.36 1dx4A1 PHE 198 HZ 0.01 0.01 0.02 -0.04 7.32 7.31 1dx4A1 ALA 199 H 0.04 0.61 -0.39 -0.55 8.40 8.12 1dx4A1 ALA 199 HA 0.05 0.05 0.29 -0.75 4.34 3.97 1dx4A1 ALA 199 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 1dx4A1 GLU 200 H 0.00 0.17 -0.27 -0.55 8.60 7.96 1dx4A1 GLU 200 HA -0.03 0.11 0.52 -0.75 4.29 4.13 1dx4A1 GLU 200 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.05 1dx4A1 GLU 200 HB3 -0.03 0.04 0.00 -0.04 1.99 1.96 1dx4A1 GLU 200 HG2 -0.08 0.00 0.04 -0.04 2.34 2.26 1dx4A1 GLU 200 HG3 -0.08 0.00 0.14 -0.04 2.34 2.35 1dx4A1 GLU 201 H 0.06 0.41 -0.67 -0.55 8.60 7.85 1dx4A1 GLU 201 HA 0.07 0.10 0.45 -0.75 4.29 4.15 1dx4A1 GLU 201 HB2 0.16 0.02 0.06 -0.04 2.09 2.30 1dx4A1 GLU 201 HB3 0.08 -0.04 -0.02 -0.04 1.99 1.97 1dx4A1 GLU 201 HG2 0.10 -0.09 -0.12 -0.04 2.34 2.19 1dx4A1 GLU 201 HG3 0.10 0.04 -0.16 -0.04 2.34 2.28 1dx4A1 ALA 202 H 0.02 0.13 -0.23 -0.55 8.40 7.78 1dx4A1 ALA 202 HA 0.05 0.35 0.57 -0.75 4.34 4.55 1dx4A1 ALA 202 HB3 -0.07 -0.01 -0.09 -0.04 1.41 1.21 1dx4A1 PRO 203 HA 0.08 0.01 0.52 -0.51 4.44 4.54 1dx4A1 PRO 203 HB2 0.10 0.12 -0.02 -0.04 2.28 2.43 1dx4A1 PRO 203 HB3 0.04 0.01 0.11 -0.04 2.02 2.13 1dx4A1 PRO 203 HG2 -0.08 0.02 0.03 -0.04 2.03 1.96 1dx4A1 PRO 203 HG3 -0.06 0.00 0.06 -0.04 2.03 1.99 1dx4A1 PRO 203 HD2 0.03 0.36 0.01 -0.04 3.68 4.05 1dx4A1 PRO 203 HD3 0.01 0.11 -0.58 -0.04 3.65 3.15 1dx4A1 GLY 204 H 0.10 0.17 -0.23 -0.55 8.43 7.93 1dx4A1 GLY 204 HA2 0.12 0.07 -0.02 -0.51 4.01 3.67 1dx4A1 GLY 204 HA3 0.25 0.13 0.53 -0.51 4.01 4.41 1dx4A1 ASN 205 H 0.10 0.17 0.13 -0.55 8.53 8.38 1dx4A1 ASN 205 HA -0.05 0.00 0.38 -0.75 4.76 4.34 1dx4A1 ASN 205 HB2 0.18 0.27 -0.14 -0.04 2.88 3.15 1dx4A1 ASN 205 HB3 -0.16 -0.09 0.21 -0.04 2.79 2.72 1dx4A1 ASN 205 HD21 0.02 0.65 0.15 -0.04 7.03 7.81 1dx4A1 ASN 205 HD22 0.13 -0.00 -0.12 -0.04 7.74 7.71 1dx4A1 VAL 206 H -0.05 0.17 -0.48 -0.55 8.24 7.33 1dx4A1 VAL 206 HA 0.42 0.05 0.34 -0.75 4.13 4.19 1dx4A1 VAL 206 HB 0.06 0.06 -0.06 -0.04 2.12 2.13 1dx4A1 VAL 206 HG13 0.02 0.02 -0.29 -0.04 0.97 0.68 1dx4A1 VAL 206 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 1dx4A1 GLY 207 H -0.56 0.46 -0.27 -0.55 8.43 7.51 1dx4A1 GLY 207 HA2 0.07 -0.04 0.47 -0.51 4.01 4.01 1dx4A1 GLY 207 HA3 -0.19 0.20 0.22 -0.51 4.01 3.72 1dx4A1 LEU 208 H -0.25 0.29 -0.29 -0.55 8.37 7.56 1dx4A1 LEU 208 HA -0.22 0.05 0.48 -0.75 4.35 3.91 1dx4A1 LEU 208 HB2 -0.99 0.19 0.11 -0.04 1.64 0.90 1dx4A1 LEU 208 HB3 -1.03 0.01 0.00 -0.04 1.64 0.58 1dx4A1 LEU 208 HG 0.07 -0.08 0.01 -0.04 1.64 1.60 1dx4A1 LEU 208 HD13 -0.06 -0.00 0.00 -0.04 0.93 0.83 1dx4A1 LEU 208 HD23 0.07 0.00 -0.10 -0.04 0.89 0.83 1dx4A1 TRP 209 H -0.08 0.32 -0.16 -0.55 7.97 7.51 1dx4A1 TRP 209 HA -0.15 0.05 0.40 -0.75 4.62 4.17 1dx4A1 TRP 209 HB2 -0.08 0.11 0.18 -0.04 3.23 3.40 1dx4A1 TRP 209 HB3 -0.01 0.03 0.05 -0.04 3.23 3.26 1dx4A1 TRP 209 HD1 -0.13 0.04 -0.38 -0.04 7.22 6.70 1dx4A1 TRP 209 HE1 0.04 0.02 -0.07 -0.04 10.20 10.14 1dx4A1 TRP 209 HE3 0.10 0.01 0.00 -0.04 7.59 7.67 1dx4A1 TRP 209 HZ2 0.17 -0.07 -0.07 -0.04 7.44 7.43 1dx4A1 TRP 209 HZ3 0.13 0.05 -0.03 -0.04 7.13 7.25 1dx4A1 TRP 209 HH2 0.13 0.02 -0.06 -0.04 7.19 7.24 1dx4A1 ASP 210 H 0.14 0.50 -0.24 -0.55 8.40 8.26 1dx4A1 ASP 210 HA 0.25 0.05 0.39 -0.75 4.63 4.57 1dx4A1 ASP 210 HB2 0.25 0.15 0.20 -0.04 2.71 3.28 1dx4A1 ASP 210 HB3 0.37 0.01 0.04 -0.04 2.70 3.08 1dx4A1 GLN 211 H 0.05 0.36 -0.24 -0.55 8.47 8.09 1dx4A1 GLN 211 HA -0.21 0.00 0.26 -0.75 4.36 3.66 1dx4A1 GLN 211 HB2 -0.07 0.14 0.06 -0.04 2.15 2.24 1dx4A1 GLN 211 HB3 0.06 -0.03 -0.06 -0.04 2.02 1.95 1dx4A1 GLN 211 HG2 -0.04 -0.07 -0.03 -0.04 2.40 2.22 1dx4A1 GLN 211 HG3 -0.09 0.39 0.19 -0.04 2.39 2.85 1dx4A1 GLN 211 HE21 -0.80 -0.06 -0.12 -0.04 6.97 5.95 1dx4A1 GLN 211 HE22 -2.78 0.00 -0.12 -0.04 7.69 4.75 1dx4A1 ALA 212 H -0.05 0.53 -0.25 -0.55 8.40 8.09 1dx4A1 ALA 212 HA 0.03 0.01 0.32 -0.75 4.34 3.94 1dx4A1 ALA 212 HB3 0.14 0.03 0.04 -0.04 1.41 1.58 1dx4A1 LEU 213 H 0.07 0.55 -0.26 -0.55 8.37 8.18 1dx4A1 LEU 213 HA 0.12 0.03 0.45 -0.75 4.35 4.18 1dx4A1 LEU 213 HB2 0.20 0.07 0.09 -0.04 1.64 1.96 1dx4A1 LEU 213 HB3 0.27 0.07 0.10 -0.04 1.64 2.03 1dx4A1 LEU 213 HG 0.27 -0.03 -0.09 -0.04 1.64 1.75 1dx4A1 LEU 213 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.03 1dx4A1 LEU 213 HD23 0.20 -0.02 -0.16 -0.04 0.89 0.86 1dx4A1 ALA 214 H -0.46 0.62 -0.07 -0.55 8.40 7.94 1dx4A1 ALA 214 HA -0.72 -0.01 0.36 -0.75 4.34 3.22 1dx4A1 ALA 214 HB3 -1.70 0.02 -0.02 -0.04 1.41 -0.33 1dx4A1 ILE 215 H -0.27 0.58 -0.24 -0.55 8.25 7.77 1dx4A1 ILE 215 HA -0.02 0.00 0.34 -0.75 4.18 3.75 1dx4A1 ILE 215 HB -0.02 0.13 0.05 -0.04 1.89 2.01 1dx4A1 ILE 215 HG12 0.07 -0.05 -0.09 -0.04 1.49 1.37 1dx4A1 ILE 215 HG13 -0.11 0.14 -0.04 -0.04 1.21 1.15 1dx4A1 ILE 215 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.75 1dx4A1 ILE 215 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.72 1dx4A1 ARG 216 H 0.01 0.45 -0.27 -0.55 8.46 8.10 1dx4A1 ARG 216 HA 0.04 0.05 0.44 -0.75 4.34 4.12 1dx4A1 ARG 216 HB2 0.08 0.18 0.24 -0.04 1.90 2.35 1dx4A1 ARG 216 HB3 0.10 -0.03 -0.02 -0.04 1.80 1.81 1dx4A1 ARG 216 HG2 0.05 -0.05 0.05 -0.04 1.67 1.67 1dx4A1 ARG 216 HG3 0.06 0.03 0.04 -0.04 1.67 1.75 1dx4A1 ARG 216 HD2 0.09 -0.05 -0.01 -0.04 3.22 3.22 1dx4A1 ARG 216 HD3 0.08 -0.01 0.00 -0.04 3.22 3.25 1dx4A1 TRP 217 H 0.21 0.64 -0.14 -0.55 7.97 8.14 1dx4A1 TRP 217 HA 0.03 -0.01 0.36 -0.75 4.62 4.25 1dx4A1 TRP 217 HB2 0.02 0.11 0.11 -0.04 3.23 3.43 1dx4A1 TRP 217 HB3 -0.06 0.12 0.12 -0.04 3.23 3.37 1dx4A1 TRP 217 HD1 0.09 0.03 -0.01 -0.04 7.22 7.29 1dx4A1 TRP 217 HE1 0.14 -0.02 -0.08 -0.04 10.20 10.21 1dx4A1 TRP 217 HE3 0.02 0.10 -0.37 -0.04 7.59 7.30 1dx4A1 TRP 217 HZ2 0.38 -0.05 -0.11 -0.04 7.44 7.62 1dx4A1 TRP 217 HZ3 -0.02 0.02 -0.18 -0.04 7.13 6.91 1dx4A1 TRP 217 HH2 0.33 0.00 -0.14 -0.04 7.19 7.35 1dx4A1 LEU 218 H 0.27 0.60 -0.22 -0.55 8.37 8.47 1dx4A1 LEU 218 HA 0.19 -0.04 0.29 -0.75 4.35 4.04 1dx4A1 LEU 218 HB2 0.12 0.14 0.07 -0.04 1.64 1.94 1dx4A1 LEU 218 HB3 0.12 -0.03 -0.11 -0.04 1.64 1.59 1dx4A1 LEU 218 HG 0.38 0.03 -0.03 -0.04 1.64 1.98 1dx4A1 LEU 218 HD13 0.16 -0.02 -0.17 -0.04 0.93 0.87 1dx4A1 LEU 218 HD23 0.23 -0.02 -0.11 -0.04 0.89 0.96 1dx4A1 LYS 219 H 0.04 0.49 -0.33 -0.55 8.42 8.07 1dx4A1 LYS 219 HA -0.00 0.02 0.41 -0.75 4.32 3.99 1dx4A1 LYS 219 HB2 0.02 0.09 0.14 -0.04 1.87 2.07 1dx4A1 LYS 219 HB3 0.01 0.10 0.15 -0.04 1.79 2.00 1dx4A1 LYS 219 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.35 1dx4A1 LYS 219 HG3 -0.01 -0.10 0.13 -0.04 1.46 1.45 1dx4A1 LYS 219 HD2 0.01 0.08 0.08 -0.04 1.69 1.82 1dx4A1 LYS 219 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 1dx4A1 LYS 219 HE2 0.00 -0.11 0.00 -0.04 2.99 2.85 1dx4A1 LYS 219 HE3 0.00 -0.06 -0.07 -0.04 2.99 2.82 1dx4A1 ASP 220 H -0.10 0.44 -0.35 -0.55 8.40 7.85 1dx4A1 ASP 220 HA -0.08 0.05 0.56 -0.75 4.63 4.41 1dx4A1 ASP 220 HB2 -0.35 0.14 0.16 -0.04 2.71 2.62 1dx4A1 ASP 220 HB3 -0.19 -0.12 0.07 -0.04 2.70 2.41 1dx4A1 ASN 221 H -0.31 0.46 -0.15 -0.55 8.53 7.99 1dx4A1 ASN 221 HA -0.14 0.12 0.95 -0.75 4.76 4.94 1dx4A1 ASN 221 HB2 -0.71 0.11 0.02 -0.04 2.88 2.26 1dx4A1 ASN 221 HB3 -0.02 -0.05 0.12 -0.04 2.79 2.79 1dx4A1 ASN 221 HD21 -1.23 -0.13 -0.01 -0.04 7.03 5.62 1dx4A1 ASN 221 HD22 -3.78 0.11 -0.08 -0.04 7.74 3.95 1dx4A1 ALA 222 H -0.05 0.32 -0.42 -0.55 8.40 7.71 1dx4A1 ALA 222 HA 0.06 0.03 0.29 -0.75 4.34 3.96 1dx4A1 ALA 222 HB3 -0.06 0.01 -0.11 -0.04 1.41 1.21 1dx4A1 HIS 223 H 0.02 0.16 -0.05 -0.55 8.41 7.98 1dx4A1 HIS 223 HA 0.05 0.27 0.48 -0.75 4.63 4.68 1dx4A1 HIS 223 HB2 -0.01 -0.01 0.14 -0.04 3.26 3.34 1dx4A1 HIS 223 HB3 -0.00 -0.02 -0.00 -0.04 3.20 3.13 1dx4A1 HIS 223 HD2 -0.00 -0.01 0.09 -0.04 6.97 7.00 1dx4A1 HIS 223 HE1 0.03 0.27 0.15 -0.04 7.75 8.15 1dx4A1 ALA 224 H 0.06 0.09 -0.35 -0.55 8.40 7.65 1dx4A1 ALA 224 HA -0.05 0.01 0.33 -0.75 4.34 3.88 1dx4A1 ALA 224 HB3 -0.13 0.03 0.07 -0.04 1.41 1.34 1dx4A1 PHE 225 H 0.21 0.43 -0.58 -0.55 8.34 7.85 1dx4A1 PHE 225 HA 0.00 0.15 0.91 -0.75 4.62 4.93 1dx4A1 PHE 225 HB2 0.02 0.12 0.05 -0.04 3.15 3.29 1dx4A1 PHE 225 HB3 0.03 -0.06 0.08 -0.04 3.06 3.07 1dx4A1 PHE 225 HD2 -0.12 0.21 -0.06 -0.04 7.28 7.27 1dx4A1 PHE 225 HE2 -0.77 -0.06 -0.11 -0.04 7.38 6.40 1dx4A1 PHE 225 HZ -0.04 -0.06 -0.13 -0.04 7.32 7.05 1dx4A1 GLY 226 H 0.13 0.58 0.02 -0.55 8.43 8.61 1dx4A1 GLY 226 HA2 0.12 -0.01 0.36 -0.51 4.01 3.97 1dx4A1 GLY 226 HA3 0.11 0.12 0.76 -0.51 4.01 4.49 1dx4A1 GLY 227 H 0.12 0.49 0.05 -0.55 8.43 8.55 1dx4A1 GLY 227 HA2 0.06 0.15 0.66 -0.51 4.01 4.38 1dx4A1 GLY 227 HA3 0.05 0.01 0.12 -0.51 4.01 3.68 1dx4A1 ASN 228 H 0.08 0.81 -0.02 -0.55 8.53 8.86 1dx4A1 ASN 228 HA -0.24 0.18 0.82 -0.75 4.76 4.76 1dx4A1 ASN 228 HB2 0.18 -0.07 -0.12 -0.04 2.88 2.82 1dx4A1 ASN 228 HB3 0.36 0.13 0.02 -0.04 2.79 3.26 1dx4A1 ASN 228 HD21 -0.07 -0.01 -0.15 -0.04 7.03 6.76 1dx4A1 ASN 228 HD22 0.05 0.03 -0.27 -0.04 7.74 7.52 1dx4A1 PRO 229 HA -0.02 0.06 0.34 -0.51 4.44 4.31 1dx4A1 PRO 229 HB2 -0.04 -0.02 0.08 -0.04 2.28 2.26 1dx4A1 PRO 229 HB3 -0.03 0.13 0.15 -0.04 2.02 2.23 1dx4A1 PRO 229 HG2 -0.12 0.01 0.14 -0.04 2.03 2.02 1dx4A1 PRO 229 HG3 -0.13 -0.01 0.14 -0.04 2.03 1.99 1dx4A1 PRO 229 HD2 -0.49 0.12 0.23 -0.04 3.68 3.50 1dx4A1 PRO 229 HD3 -0.56 0.37 0.09 -0.04 3.65 3.51 1dx4A1 GLU 230 H 0.00 0.06 -0.34 -0.55 8.60 7.77 1dx4A1 GLU 230 HA 0.01 0.19 0.70 -0.75 4.29 4.43 1dx4A1 GLU 230 HB2 -0.03 0.00 0.01 -0.04 2.09 2.03 1dx4A1 GLU 230 HB3 -0.04 0.03 0.13 -0.04 1.99 2.07 1dx4A1 GLU 230 HG2 -0.01 -0.00 -0.06 -0.04 2.34 2.23 1dx4A1 GLU 230 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1dx4A1 TRP 231 H 0.19 0.69 -0.20 -0.55 7.97 8.11 1dx4A1 TRP 231 HA -0.07 0.20 0.85 -0.75 4.62 4.85 1dx4A1 TRP 231 HB2 -0.05 -0.09 0.03 -0.04 3.23 3.07 1dx4A1 TRP 231 HB3 -0.05 -0.04 0.28 -0.04 3.23 3.39 1dx4A1 TRP 231 HD1 -0.10 0.05 0.06 -0.04 7.22 7.19 1dx4A1 TRP 231 HE1 -0.10 0.17 0.12 -0.04 10.20 10.35 1dx4A1 TRP 231 HE3 -0.03 0.21 -0.07 -0.04 7.59 7.66 1dx4A1 TRP 231 HZ2 -0.06 0.11 0.16 -0.04 7.44 7.61 1dx4A1 TRP 231 HZ3 -0.02 -0.10 0.09 -0.04 7.13 7.07 1dx4A1 TRP 231 HH2 -0.03 -0.07 0.08 -0.04 7.19 7.13 1dx4A1 MET 232 H 0.09 0.24 -0.21 -0.55 8.47 8.04 1dx4A1 MET 232 HA 0.01 0.36 1.16 -0.75 4.52 5.29 1dx4A1 MET 232 HB2 0.04 0.04 0.10 -0.04 2.15 2.28 1dx4A1 MET 232 HB3 0.05 -0.08 -0.02 -0.04 2.03 1.94 1dx4A1 MET 232 HG2 0.04 -0.05 -0.11 -0.04 2.63 2.47 1dx4A1 MET 232 HG3 0.05 0.11 -0.15 -0.04 2.56 2.53 1dx4A1 MET 232 HE3 0.05 -0.01 -0.10 -0.04 2.10 2.00 1dx4A1 THR 233 H 0.01 0.58 0.44 -0.55 8.28 8.76 1dx4A1 THR 233 HA 0.02 0.29 0.99 -0.75 4.39 4.94 1dx4A1 THR 233 HB -0.07 -0.01 -0.05 -0.04 4.32 4.15 1dx4A1 THR 233 HG23 -0.17 0.02 -0.19 -0.04 1.22 0.84 1dx4A1 LEU 234 H 0.12 0.53 0.42 -0.55 8.37 8.89 1dx4A1 LEU 234 HA 0.24 0.20 1.02 -0.75 4.35 5.06 1dx4A1 LEU 234 HB2 0.11 -0.03 0.13 -0.04 1.64 1.81 1dx4A1 LEU 234 HB3 0.09 -0.04 0.06 -0.04 1.64 1.71 1dx4A1 LEU 234 HG 0.08 0.03 -0.10 -0.04 1.64 1.61 1dx4A1 LEU 234 HD13 0.06 -0.00 -0.11 -0.04 0.93 0.84 1dx4A1 LEU 234 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.88 1dx4A1 PHE 235 H 0.28 0.72 0.42 -0.55 8.34 9.20 1dx4A1 PHE 235 HA 0.02 0.25 0.78 -0.75 4.62 4.92 1dx4A1 PHE 235 HB2 0.08 -0.06 0.11 -0.04 3.15 3.24 1dx4A1 PHE 235 HB3 0.06 0.08 -0.07 -0.04 3.06 3.08 1dx4A1 PHE 235 HD2 0.13 -0.00 -0.17 -0.04 7.28 7.20 1dx4A1 PHE 235 HE2 -0.39 -0.01 -0.39 -0.04 7.38 6.55 1dx4A1 PHE 235 HZ -0.18 0.03 -0.17 -0.04 7.32 6.95 1dx4A1 GLY 236 H 0.04 0.60 0.37 -0.55 8.43 8.88 1dx4A1 GLY 236 HA2 -1.48 0.05 0.44 -0.51 4.01 2.50 1dx4A1 GLY 236 HA3 -0.61 0.19 0.12 -0.51 4.01 3.21 1dx4A1 GLU 237 H -0.56 0.31 0.16 -0.55 8.60 7.95 1dx4A1 GLU 237 HA 0.02 0.34 1.01 -0.75 4.29 4.91 1dx4A1 GLU 237 HB2 0.31 0.07 -0.14 -0.04 2.09 2.29 1dx4A1 GLU 237 HB3 0.20 -0.04 0.06 -0.04 1.99 2.17 1dx4A1 GLU 237 HG2 -0.03 0.17 0.05 -0.04 2.34 2.49 1dx4A1 GLU 237 HG3 0.08 -0.11 -0.03 -0.04 2.34 2.24 1dx4A1 SER 238 H 0.05 0.72 0.18 -0.55 8.46 8.87 1dx4A1 SER 238 HA 0.20 0.28 0.47 -0.75 4.49 4.68 1dx4A1 SER 238 HB2 -0.05 -0.02 -0.59 -0.04 3.95 3.25 1dx4A1 SER 238 HB3 -0.07 -0.14 0.42 -0.04 3.93 4.10 1dx4A1 ALA 239 H -0.15 -0.07 0.34 -0.55 8.40 7.97 1dx4A1 ALA 239 HA 0.09 0.14 0.41 -0.75 4.34 4.22 1dx4A1 ALA 239 HB3 -1.00 0.02 0.15 -0.04 1.41 0.54 1dx4A1 GLY 240 H -0.20 0.11 -0.25 -0.55 8.43 7.54 1dx4A1 GLY 240 HA2 -0.37 0.12 0.23 -0.51 4.01 3.48 1dx4A1 GLY 240 HA3 -0.47 0.27 -0.02 -0.51 4.01 3.27 1dx4A1 SER 241 H -0.08 0.24 -1.02 -0.55 8.46 7.05 1dx4A1 SER 241 HA -0.07 0.12 0.29 -0.75 4.49 4.08 1dx4A1 SER 241 HB2 0.02 -0.06 -0.26 -0.04 3.95 3.60 1dx4A1 SER 241 HB3 0.11 0.10 -0.12 -0.04 3.93 3.98 1dx4A1 SER 242 H 0.12 0.41 -0.19 -0.55 8.46 8.25 1dx4A1 SER 242 HA 0.00 -0.04 0.08 -0.75 4.49 3.78 1dx4A1 SER 242 HB2 0.26 0.07 0.04 -0.04 3.95 4.29 1dx4A1 SER 242 HB3 0.12 0.07 -0.12 -0.04 3.93 3.96 1dx4A1 SER 243 H -0.01 0.49 -0.55 -0.55 8.46 7.85 1dx4A1 SER 243 HA 0.07 -0.01 0.34 -0.75 4.49 4.14 1dx4A1 SER 243 HB2 -0.20 0.19 0.05 -0.04 3.95 3.95 1dx4A1 SER 243 HB3 -0.15 -0.02 -0.06 -0.04 3.93 3.65 1dx4A1 VAL 244 H -0.06 0.44 -0.25 -0.55 8.24 7.82 1dx4A1 VAL 244 HA 0.01 0.03 0.26 -0.75 4.13 3.68 1dx4A1 VAL 244 HB 0.01 0.11 0.01 -0.04 2.12 2.22 1dx4A1 VAL 244 HG13 0.09 -0.00 -0.26 -0.04 0.97 0.76 1dx4A1 VAL 244 HG23 -0.08 0.08 -0.13 -0.04 0.95 0.78 1dx4A1 ASN 245 H 0.03 0.42 -0.46 -0.55 8.53 7.98 1dx4A1 ASN 245 HA 0.10 0.04 0.31 -0.75 4.76 4.45 1dx4A1 ASN 245 HB2 0.02 0.03 0.10 -0.04 2.88 2.98 1dx4A1 ASN 245 HB3 -0.02 0.31 0.21 -0.04 2.79 3.25 1dx4A1 ASN 245 HD21 0.15 -0.00 -0.05 -0.04 7.03 7.08 1dx4A1 ASN 245 HD22 0.10 0.05 0.09 -0.04 7.74 7.94 1dx4A1 ALA 246 H 0.04 0.52 -0.04 -0.55 8.40 8.37 1dx4A1 ALA 246 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 1dx4A1 ALA 246 HB3 0.13 0.00 0.07 -0.04 1.41 1.57 1dx4A1 GLN 247 H 0.07 0.77 -0.13 -0.55 8.47 8.63 1dx4A1 GLN 247 HA 0.07 -0.02 0.36 -0.75 4.36 4.02 1dx4A1 GLN 247 HB2 0.06 0.08 -0.01 -0.04 2.15 2.23 1dx4A1 GLN 247 HB3 0.06 -0.00 -0.05 -0.04 2.02 1.98 1dx4A1 GLN 247 HG2 0.06 0.16 -0.06 -0.04 2.40 2.51 1dx4A1 GLN 247 HG3 0.04 -0.04 -0.16 -0.04 2.39 2.19 1dx4A1 GLN 247 HE21 -0.08 0.20 0.02 -0.04 6.97 7.07 1dx4A1 GLN 247 HE22 -0.03 -0.06 -0.05 -0.04 7.69 7.51 1dx4A1 LEU 248 H 0.07 0.43 -0.30 -0.55 8.37 8.02 1dx4A1 LEU 248 HA 0.11 0.12 0.47 -0.75 4.35 4.29 1dx4A1 LEU 248 HB2 0.14 0.02 0.06 -0.04 1.64 1.82 1dx4A1 LEU 248 HB3 0.32 -0.03 -0.03 -0.04 1.64 1.86 1dx4A1 LEU 248 HG 0.11 0.20 -0.07 -0.04 1.64 1.84 1dx4A1 LEU 248 HD13 0.22 -0.04 -0.22 -0.04 0.93 0.84 1dx4A1 LEU 248 HD23 0.08 0.03 -0.25 -0.04 0.89 0.71 1dx4A1 MET 249 H 0.02 0.36 -0.15 -0.55 8.47 8.16 1dx4A1 MET 249 HA -0.01 0.19 0.81 -0.75 4.52 4.76 1dx4A1 MET 249 HB2 -0.01 0.01 0.00 -0.04 2.15 2.11 1dx4A1 MET 249 HB3 -0.03 -0.09 -0.00 -0.04 2.03 1.87 1dx4A1 MET 249 HG2 0.08 0.06 -0.08 -0.04 2.63 2.64 1dx4A1 MET 249 HG3 0.11 -0.12 -0.08 -0.04 2.56 2.43 1dx4A1 MET 249 HE3 -0.16 -0.01 -0.10 -0.04 2.10 1.79 1dx4A1 SER 250 H -0.14 0.50 -0.04 -0.55 8.46 8.24 1dx4A1 SER 250 HA -0.30 0.10 0.44 -0.75 4.49 3.98 1dx4A1 SER 250 HB2 -0.67 0.19 0.15 -0.04 3.95 3.57 1dx4A1 SER 250 HB3 -0.64 -0.12 0.05 -0.04 3.93 3.17 1dx4A1 PRO 251 HA -0.09 0.13 0.54 -0.51 4.44 4.51 1dx4A1 PRO 251 HB2 -0.10 -0.03 0.14 -0.04 2.28 2.25 1dx4A1 PRO 251 HB3 -0.06 0.01 0.07 -0.04 2.02 2.01 1dx4A1 PRO 251 HG2 -0.09 0.08 0.08 -0.04 2.03 2.05 1dx4A1 PRO 251 HG3 -0.07 0.01 0.09 -0.04 2.03 2.01 1dx4A1 PRO 251 HD2 -0.26 0.32 0.32 -0.04 3.68 4.02 1dx4A1 PRO 251 HD3 -0.14 0.22 0.14 -0.04 3.65 3.82 1dx4A1 VAL 252 H -0.29 0.18 0.05 -0.55 8.24 7.64 1dx4A1 VAL 252 HA -0.04 0.05 0.32 -0.75 4.13 3.70 1dx4A1 VAL 252 HB -0.71 -0.03 -0.03 -0.04 2.12 1.31 1dx4A1 VAL 252 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 1dx4A1 VAL 252 HG23 -0.16 -0.01 0.00 -0.04 0.95 0.74 1dx4A1 THR 253 H -0.27 -0.04 -0.77 -0.55 8.28 6.64 1dx4A1 THR 253 HA -0.03 0.19 0.93 -0.75 4.39 4.72 1dx4A1 THR 253 HB -0.02 -0.01 0.01 -0.04 4.32 4.26 1dx4A1 THR 253 HG23 -0.01 -0.05 -0.19 -0.04 1.22 0.92 1dx4A1 ARG 254 H -0.11 0.35 -0.14 -0.55 8.46 8.00 1dx4A1 ARG 254 HA 0.03 0.10 0.34 -0.75 4.34 4.06 1dx4A1 ARG 254 HB2 -0.06 0.41 0.23 -0.04 1.90 2.44 1dx4A1 ARG 254 HB3 -0.01 -0.10 0.11 -0.04 1.80 1.76 1dx4A1 ARG 254 HG2 0.07 -0.08 -0.05 -0.04 1.67 1.57 1dx4A1 ARG 254 HG3 0.04 0.14 0.08 -0.04 1.67 1.89 1dx4A1 ARG 254 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.14 1dx4A1 ARG 254 HD3 -0.01 -0.10 -0.01 -0.04 3.22 3.07 1dx4A1 GLY 255 H 0.06 0.21 0.13 -0.55 8.43 8.28 1dx4A1 GLY 255 HA2 0.02 -0.05 0.35 -0.51 4.01 3.82 1dx4A1 GLY 255 HA3 0.01 0.18 0.90 -0.51 4.01 4.59 1dx4A1 LEU 256 H 0.00 0.52 -0.07 -0.55 8.37 8.28 1dx4A1 LEU 256 HA -0.00 -0.01 0.36 -0.75 4.35 3.94 1dx4A1 LEU 256 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 1dx4A1 LEU 256 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.51 1dx4A1 LEU 256 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 1dx4A1 LEU 256 HD13 0.01 0.03 0.05 -0.04 0.93 0.98 1dx4A1 LEU 256 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1dx4A1 VAL 257 H -0.01 0.16 -0.22 -0.55 8.24 7.61 1dx4A1 VAL 257 HA -0.05 0.24 0.92 -0.75 4.13 4.49 1dx4A1 VAL 257 HB 0.02 -0.06 -0.08 -0.04 2.12 1.96 1dx4A1 VAL 257 HG13 0.01 -0.06 -0.02 -0.04 0.97 0.87 1dx4A1 VAL 257 HG23 0.03 0.02 -0.31 -0.04 0.95 0.65 1dx4A1 LYS 258 H -0.16 0.27 0.19 -0.55 8.42 8.17 1dx4A1 LYS 258 HA -0.79 0.15 0.89 -0.75 4.32 3.81 1dx4A1 LYS 258 HB2 -0.36 0.09 0.11 -0.04 1.87 1.67 1dx4A1 LYS 258 HB3 -1.00 -0.03 0.12 -0.04 1.79 0.84 1dx4A1 LYS 258 HG2 -1.07 -0.04 -0.08 -0.04 1.46 0.22 1dx4A1 LYS 258 HG3 -0.34 0.07 -0.38 -0.04 1.46 0.76 1dx4A1 LYS 258 HD2 -0.18 0.05 0.00 -0.04 1.69 1.52 1dx4A1 LYS 258 HD3 -0.23 -0.06 -0.07 -0.04 1.68 1.28 1dx4A1 LYS 258 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 1dx4A1 LYS 258 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.90 1dx4A1 ARG 259 H -0.06 0.18 0.12 -0.55 8.46 8.14 1dx4A1 ARG 259 HA 0.04 0.32 1.07 -0.75 4.34 5.02 1dx4A1 ARG 259 HB2 -0.14 0.06 0.04 -0.04 1.90 1.82 1dx4A1 ARG 259 HB3 -0.09 0.13 0.28 -0.04 1.80 2.08 1dx4A1 ARG 259 HG2 -0.28 -0.14 -0.18 -0.04 1.67 1.03 1dx4A1 ARG 259 HG3 -0.65 0.02 0.03 -0.04 1.67 1.03 1dx4A1 ARG 259 HD2 -0.22 0.08 -0.05 -0.04 3.22 2.98 1dx4A1 ARG 259 HD3 -0.76 0.10 -0.05 -0.04 3.22 2.47 1dx4A1 GLY 260 H 0.32 0.66 0.39 -0.55 8.43 9.26 1dx4A1 GLY 260 HA2 0.23 0.30 0.91 -0.51 4.01 4.95 1dx4A1 GLY 260 HA3 0.17 -0.06 0.29 -0.51 4.01 3.90 1dx4A1 MET 261 H 0.19 0.74 0.44 -0.55 8.47 9.29 1dx4A1 MET 261 HA -0.09 0.43 1.19 -0.75 4.52 5.29 1dx4A1 MET 261 HB2 -0.20 0.05 -0.00 -0.04 2.15 1.95 1dx4A1 MET 261 HB3 0.10 -0.04 0.22 -0.04 2.03 2.27 1dx4A1 MET 261 HG2 0.02 -0.14 -0.31 -0.04 2.63 2.15 1dx4A1 MET 261 HG3 -0.14 0.07 -0.14 -0.04 2.56 2.30 1dx4A1 MET 261 HE3 -1.20 -0.02 -0.18 -0.04 2.10 0.65 1dx4A1 MET 262 H 0.01 0.53 0.30 -0.55 8.47 8.76 1dx4A1 MET 262 HA 0.05 0.15 1.05 -0.75 4.52 5.02 1dx4A1 MET 262 HB2 0.04 -0.05 0.15 -0.04 2.15 2.25 1dx4A1 MET 262 HB3 0.06 0.09 0.00 -0.04 2.03 2.14 1dx4A1 MET 262 HG2 0.06 0.06 -0.15 -0.04 2.63 2.56 1dx4A1 MET 262 HG3 0.08 0.04 -0.28 -0.04 2.56 2.36 1dx4A1 MET 262 HE3 0.22 -0.00 -0.09 -0.04 2.10 2.19 1dx4A1 GLN 263 H 0.08 0.71 0.31 -0.55 8.47 9.03 1dx4A1 GLN 263 HA 0.19 0.09 0.81 -0.75 4.36 4.70 1dx4A1 GLN 263 HB2 0.16 -0.12 0.25 -0.04 2.15 2.40 1dx4A1 GLN 263 HB3 0.25 -0.13 -0.03 -0.04 2.02 2.07 1dx4A1 GLN 263 HG2 0.28 0.02 -0.18 -0.04 2.40 2.48 1dx4A1 GLN 263 HG3 0.18 0.18 -0.13 -0.04 2.39 2.58 1dx4A1 GLN 263 HE21 0.39 0.02 -0.19 -0.04 6.97 7.15 1dx4A1 GLN 263 HE22 0.05 0.11 -0.17 -0.04 7.69 7.64 1dx4A1 SER 264 H 0.06 0.69 0.33 -0.55 8.46 8.98 1dx4A1 SER 264 HA 0.17 0.12 0.41 -0.75 4.49 4.44 1dx4A1 SER 264 HB2 -0.14 -0.02 0.06 -0.04 3.95 3.81 1dx4A1 SER 264 HB3 0.04 -0.01 0.26 -0.04 3.93 4.19 1dx4A1 GLY 265 H 0.16 0.23 -0.34 -0.55 8.43 7.93 1dx4A1 GLY 265 HA2 0.56 0.06 0.47 -0.51 4.01 4.58 1dx4A1 GLY 265 HA3 0.33 0.08 0.24 -0.51 4.01 4.15 1dx4A1 THR 266 H -0.06 0.28 0.08 -0.55 8.28 8.03 1dx4A1 THR 266 HA -0.11 0.24 0.75 -0.75 4.39 4.51 1dx4A1 THR 266 HB -0.34 0.00 -0.06 -0.04 4.32 3.89 1dx4A1 THR 266 HG23 0.09 0.01 -0.20 -0.04 1.22 1.08 1dx4A1 MET 267 H -0.31 0.24 0.09 -0.55 8.47 7.94 1dx4A1 MET 267 HA -0.27 0.11 0.31 -0.75 4.52 3.92 1dx4A1 MET 267 HB2 -0.36 -0.01 0.05 -0.04 2.15 1.78 1dx4A1 MET 267 HB3 -0.24 0.04 -0.04 -0.04 2.03 1.76 1dx4A1 MET 267 HG2 -0.13 -0.03 0.08 -0.04 2.63 2.51 1dx4A1 MET 267 HG3 -0.12 0.05 -0.08 -0.04 2.56 2.38 1dx4A1 MET 267 HE3 -0.07 0.01 -0.03 -0.04 2.10 1.97 1dx4A1 ASN 268 H -0.46 0.04 -0.32 -0.55 8.53 7.24 1dx4A1 ASN 268 HA -0.41 0.06 0.38 -0.75 4.76 4.04 1dx4A1 ASN 268 HB2 -0.17 0.01 -0.03 -0.04 2.88 2.65 1dx4A1 ASN 268 HB3 -0.27 0.02 -0.07 -0.04 2.79 2.43 1dx4A1 ASN 268 HD21 -0.00 0.37 0.07 -0.04 7.03 7.43 1dx4A1 ASN 268 HD22 -0.03 -0.02 -0.09 -0.04 7.74 7.56 1dx4A1 ALA 269 H -0.38 0.34 -0.38 -0.55 8.40 7.44 1dx4A1 ALA 269 HA -0.33 0.08 0.38 -0.75 4.34 3.72 1dx4A1 ALA 269 HB3 -0.87 -0.02 0.13 -0.04 1.41 0.61 1dx4A1 PRO 270 HA -0.21 0.11 0.47 -0.51 4.44 4.30 1dx4A1 PRO 270 HB2 -0.02 0.08 0.04 -0.04 2.28 2.33 1dx4A1 PRO 270 HB3 -0.16 0.01 0.14 -0.04 2.02 1.97 1dx4A1 PRO 270 HG2 0.03 -0.05 0.18 -0.04 2.03 2.15 1dx4A1 PRO 270 HG3 -0.85 0.05 0.06 -0.04 2.03 1.25 1dx4A1 PRO 270 HD2 -0.39 0.10 0.31 -0.04 3.68 3.65 1dx4A1 PRO 270 HD3 -0.35 0.16 0.22 -0.04 3.65 3.65 1dx4A1 TRP 271 H -0.37 0.07 -0.10 -0.55 7.97 7.02 1dx4A1 TRP 271 HA -0.05 0.22 0.62 -0.75 4.62 4.64 1dx4A1 TRP 271 HB2 0.10 -0.11 0.10 -0.04 3.23 3.29 1dx4A1 TRP 271 HB3 -0.08 0.28 0.18 -0.04 3.23 3.57 1dx4A1 TRP 271 HD1 -0.29 0.02 0.14 -0.04 7.22 7.05 1dx4A1 TRP 271 HE1 -1.07 0.39 0.16 -0.04 10.20 9.64 1dx4A1 TRP 271 HE3 0.15 0.09 -0.36 -0.04 7.59 7.44 1dx4A1 TRP 271 HZ2 0.17 0.02 0.06 -0.04 7.44 7.65 1dx4A1 TRP 271 HZ3 0.06 -0.08 -0.09 -0.04 7.13 6.99 1dx4A1 TRP 271 HH2 0.08 -0.05 -0.29 -0.04 7.19 6.88 1dx4A1 SER 272 H -0.66 0.39 -0.50 -0.55 8.46 7.15 1dx4A1 SER 272 HA 0.04 0.10 0.79 -0.75 4.49 4.66 1dx4A1 SER 272 HB2 -1.68 -0.18 -0.08 -0.04 3.95 1.96 1dx4A1 SER 272 HB3 -0.60 0.28 0.01 -0.04 3.93 3.57 1dx4A1 HIS 273 H -0.39 0.36 -0.10 -0.55 8.41 7.74 1dx4A1 HIS 273 HA -0.19 0.36 0.71 -0.75 4.63 4.75 1dx4A1 HIS 273 HB2 -0.13 -0.13 0.09 -0.04 3.26 3.05 1dx4A1 HIS 273 HB3 -0.18 0.07 -0.08 -0.04 3.20 2.96 1dx4A1 HIS 273 HD2 -0.09 -0.13 -0.17 -0.04 6.97 6.54 1dx4A1 HIS 273 HE1 -0.20 0.09 -0.32 -0.04 7.75 7.28 1dx4A1 MET 274 H -0.03 0.33 0.23 -0.55 8.47 8.45 1dx4A1 MET 274 HA -0.13 0.04 0.61 -0.75 4.52 4.28 1dx4A1 MET 274 HB2 -0.12 0.18 -0.34 -0.04 2.15 1.82 1dx4A1 MET 274 HB3 -0.11 0.01 -0.19 -0.04 2.03 1.70 1dx4A1 MET 274 HG2 -0.05 0.10 -0.16 -0.04 2.63 2.48 1dx4A1 MET 274 HG3 -0.07 -0.07 0.02 -0.04 2.56 2.41 1dx4A1 MET 274 HE3 -0.04 0.04 -0.10 -0.04 2.10 1.95 1dx4A1 THR 275 H -0.04 0.12 0.15 -0.55 8.28 7.97 1dx4A1 THR 275 HA -0.01 0.13 0.49 -0.75 4.39 4.25 1dx4A1 THR 275 HB 0.01 -0.12 0.19 -0.04 4.32 4.36 1dx4A1 THR 275 HG23 0.00 0.05 0.10 -0.04 1.22 1.33 1dx4A1 SER 276 H 0.01 0.17 0.25 -0.55 8.46 8.35 1dx4A1 SER 276 HA -0.04 0.18 0.48 -0.75 4.49 4.35 1dx4A1 SER 276 HB2 0.08 0.31 0.23 -0.04 3.95 4.52 1dx4A1 SER 276 HB3 0.08 -0.10 0.17 -0.04 3.93 4.04 1dx4A1 GLU 277 H 0.03 0.05 -0.02 -0.55 8.60 8.12 1dx4A1 GLU 277 HA 0.04 0.11 0.35 -0.75 4.29 4.04 1dx4A1 GLU 277 HB2 0.01 -0.08 0.12 -0.04 2.09 2.10 1dx4A1 GLU 277 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1dx4A1 GLU 277 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1dx4A1 GLU 277 HG3 0.02 0.06 0.04 -0.04 2.34 2.41 1dx4A1 LYS 278 H 0.00 0.04 -0.16 -0.55 8.42 7.75 1dx4A1 LYS 278 HA -0.00 0.05 0.41 -0.75 4.32 4.02 1dx4A1 LYS 278 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.89 1dx4A1 LYS 278 HB3 -0.02 0.04 0.06 -0.04 1.79 1.83 1dx4A1 LYS 278 HG2 -0.04 0.05 0.01 -0.04 1.46 1.45 1dx4A1 LYS 278 HG3 -0.02 0.09 -0.14 -0.04 1.46 1.35 1dx4A1 LYS 278 HD2 -0.01 -0.08 0.13 -0.04 1.69 1.69 1dx4A1 LYS 278 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.65 1dx4A1 LYS 278 HE2 -0.03 0.05 0.01 -0.04 2.99 2.98 1dx4A1 LYS 278 HE3 -0.02 0.05 0.03 -0.04 2.99 3.01 1dx4A1 ALA 279 H 0.02 0.31 -0.46 -0.55 8.40 7.73 1dx4A1 ALA 279 HA 0.02 0.09 0.48 -0.75 4.34 4.17 1dx4A1 ALA 279 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 1dx4A1 VAL 280 H 0.10 0.46 -0.03 -0.55 8.24 8.22 1dx4A1 VAL 280 HA 0.01 0.29 0.58 -0.75 4.13 4.26 1dx4A1 VAL 280 HB 0.02 0.06 0.16 -0.04 2.12 2.32 1dx4A1 VAL 280 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 1dx4A1 VAL 280 HG23 0.00 0.04 -0.03 -0.04 0.95 0.92 1dx4A1 GLU 281 H 0.01 0.49 -0.13 -0.55 8.60 8.43 1dx4A1 GLU 281 HA -0.01 -0.02 0.43 -0.75 4.29 3.95 1dx4A1 GLU 281 HB2 -0.00 0.13 0.24 -0.04 2.09 2.42 1dx4A1 GLU 281 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.96 1dx4A1 GLU 281 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 1dx4A1 GLU 281 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 1dx4A1 ILE 282 H -0.00 0.67 0.05 -0.55 8.25 8.43 1dx4A1 ILE 282 HA -0.01 -0.03 0.41 -0.75 4.18 3.79 1dx4A1 ILE 282 HB -0.01 0.09 0.21 -0.04 1.89 2.15 1dx4A1 ILE 282 HG12 -0.01 -0.06 0.11 -0.04 1.49 1.49 1dx4A1 ILE 282 HG13 -0.01 0.07 0.18 -0.04 1.21 1.40 1dx4A1 ILE 282 HG23 -0.02 0.00 -0.02 -0.04 0.93 0.85 1dx4A1 ILE 282 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.84 1dx4A1 GLY 283 H -0.01 0.64 -0.31 -0.55 8.43 8.20 1dx4A1 GLY 283 HA2 -0.07 -0.06 0.42 -0.51 4.01 3.79 1dx4A1 GLY 283 HA3 -0.05 0.16 0.35 -0.51 4.01 3.97 1dx4A1 LYS 284 H -0.03 0.75 0.02 -0.55 8.42 8.61 1dx4A1 LYS 284 HA -0.04 -0.05 0.42 -0.75 4.32 3.90 1dx4A1 LYS 284 HB2 -0.02 0.18 0.22 -0.04 1.87 2.21 1dx4A1 LYS 284 HB3 -0.02 -0.14 -0.01 -0.04 1.79 1.58 1dx4A1 LYS 284 HG2 -0.03 -0.07 0.07 -0.04 1.46 1.39 1dx4A1 LYS 284 HG3 -0.03 0.20 0.11 -0.04 1.46 1.70 1dx4A1 LYS 284 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1dx4A1 LYS 284 HD3 -0.02 -0.09 -0.03 -0.04 1.68 1.50 1dx4A1 LYS 284 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1dx4A1 LYS 284 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1dx4A1 ALA 285 H -0.02 0.60 -0.15 -0.55 8.40 8.29 1dx4A1 ALA 285 HA -0.01 -0.06 0.39 -0.75 4.34 3.91 1dx4A1 ALA 285 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 1dx4A1 LEU 286 H -0.03 0.56 -0.12 -0.55 8.37 8.23 1dx4A1 LEU 286 HA -0.01 0.00 0.27 -0.75 4.35 3.86 1dx4A1 LEU 286 HB2 -0.06 -0.00 0.11 -0.04 1.64 1.65 1dx4A1 LEU 286 HB3 -0.07 0.27 0.18 -0.04 1.64 1.98 1dx4A1 LEU 286 HG -0.06 0.01 -0.29 -0.04 1.64 1.26 1dx4A1 LEU 286 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.74 1dx4A1 LEU 286 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.65 1dx4A1 ILE 287 H -0.04 0.44 -0.28 -0.55 8.25 7.81 1dx4A1 ILE 287 HA -0.01 -0.04 0.31 -0.75 4.18 3.69 1dx4A1 ILE 287 HB -0.02 0.17 0.28 -0.04 1.89 2.28 1dx4A1 ILE 287 HG12 -0.06 0.42 0.07 -0.04 1.49 1.87 1dx4A1 ILE 287 HG13 -0.05 -0.09 -0.03 -0.04 1.21 1.00 1dx4A1 ILE 287 HG23 -0.01 0.04 -0.26 -0.04 0.93 0.66 1dx4A1 ILE 287 HD13 -0.06 -0.03 -0.11 -0.04 0.88 0.64 1dx4A1 ASN 288 H -0.01 0.53 0.10 -0.55 8.53 8.60 1dx4A1 ASN 288 HA 0.00 0.19 0.39 -0.75 4.76 4.59 1dx4A1 ASN 288 HB2 -0.00 0.13 0.18 -0.04 2.88 3.14 1dx4A1 ASN 288 HB3 0.00 -0.04 0.02 -0.04 2.79 2.73 1dx4A1 ASN 288 HD21 -0.01 -0.13 0.01 -0.04 7.03 6.87 1dx4A1 ASN 288 HD22 -0.01 0.11 -0.03 -0.04 7.74 7.78 1dx4A1 ASP 289 H 0.01 0.80 -0.12 -0.55 8.40 8.54 1dx4A1 ASP 289 HA 0.02 -0.05 0.39 -0.75 4.63 4.24 1dx4A1 ASP 289 HB2 0.02 0.12 0.07 -0.04 2.71 2.88 1dx4A1 ASP 289 HB3 0.03 -0.11 0.10 -0.04 2.70 2.68 1dx4A1 CYS 290 H 0.02 0.57 -0.57 -0.55 8.50 7.96 1dx4A1 CYS 290 HA 0.03 0.08 0.80 -0.75 4.58 4.73 1dx4A1 CYS 290 HB2 0.03 0.15 0.12 -0.04 2.97 3.23 1dx4A1 CYS 290 HB3 0.04 -0.14 0.15 -0.04 2.97 2.98 1dx4A1 ASN 291 H 0.02 0.56 -0.19 -0.55 8.53 8.38 1dx4A1 ASN 291 HA 0.02 0.01 0.34 -0.75 4.76 4.38 1dx4A1 ASN 291 HB2 0.03 0.33 0.61 -0.04 2.88 3.81 1dx4A1 ASN 291 HB3 0.03 -0.11 0.09 -0.04 2.79 2.75 1dx4A1 ASN 291 HD21 0.02 -0.07 -0.05 -0.04 7.03 6.90 1dx4A1 ASN 291 HD22 0.03 -0.00 0.00 -0.04 7.74 7.73 1dx4A1 CYS 292 H 0.03 0.20 -0.35 -0.55 8.50 7.84 1dx4A1 CYS 292 HA 0.04 -0.01 0.35 -0.75 4.58 4.20 1dx4A1 CYS 292 HB2 0.02 -0.02 -0.13 -0.04 2.97 2.80 1dx4A1 CYS 292 HB3 0.05 -0.05 0.00 -0.04 2.97 2.93 1dx4A1 ASN 293 H 0.01 0.11 0.13 -0.55 8.53 8.24 1dx4A1 ASN 293 HA -0.00 0.16 0.69 -0.75 4.76 4.85 1dx4A1 ASN 293 HB2 -0.02 -0.03 0.21 -0.04 2.88 3.00 1dx4A1 ASN 293 HB3 -0.01 -0.08 0.09 -0.04 2.79 2.74 1dx4A1 ASN 293 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 1dx4A1 ASN 293 HD22 -0.02 -0.06 0.06 -0.04 7.74 7.68 1dx4A1 ALA 294 H -0.01 0.33 0.17 -0.55 8.40 8.35 1dx4A1 ALA 294 HA -0.02 0.08 0.28 -0.75 4.34 3.92 1dx4A1 ALA 294 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1dx4A1 SER 295 H -0.02 0.04 -0.53 -0.55 8.46 7.40 1dx4A1 SER 295 HA -0.02 0.12 0.40 -0.75 4.49 4.22 1dx4A1 SER 295 HB2 -0.02 0.02 0.05 -0.04 3.95 3.96 1dx4A1 SER 295 HB3 -0.02 0.01 0.05 -0.04 3.93 3.94 1dx4A1 MET 296 H -0.03 0.55 -0.19 -0.55 8.47 8.25 1dx4A1 MET 296 HA -0.04 0.06 0.57 -0.75 4.52 4.34 1dx4A1 MET 296 HB2 -0.04 0.16 0.08 -0.04 2.15 2.30 1dx4A1 MET 296 HB3 -0.06 -0.06 0.12 -0.04 2.03 1.99 1dx4A1 MET 296 HG2 -0.06 -0.01 0.02 -0.04 2.63 2.53 1dx4A1 MET 296 HG3 -0.05 -0.03 0.01 -0.04 2.56 2.45 1dx4A1 MET 296 HE3 -0.16 -0.01 0.02 -0.04 2.10 1.91 1dx4A1 LEU 297 H -0.04 0.42 -0.53 -0.55 8.37 7.67 1dx4A1 LEU 297 HA -0.08 -0.02 0.18 -0.75 4.35 3.68 1dx4A1 LEU 297 HB2 -0.05 0.19 0.11 -0.04 1.64 1.85 1dx4A1 LEU 297 HB3 -0.07 0.10 -0.16 -0.04 1.64 1.48 1dx4A1 LEU 297 HG -0.05 -0.07 -0.00 -0.04 1.64 1.48 1dx4A1 LEU 297 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 1dx4A1 LEU 297 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.69 1dx4A1 LYS 298 H -0.05 0.11 -0.26 -0.55 8.42 7.66 1dx4A1 LYS 298 HA -0.07 0.25 0.58 -0.75 4.32 4.33 1dx4A1 LYS 298 HB2 -0.04 -0.05 0.11 -0.04 1.87 1.86 1dx4A1 LYS 298 HB3 -0.03 -0.03 -0.03 -0.04 1.79 1.66 1dx4A1 LYS 298 HG2 -0.04 0.13 0.05 -0.04 1.46 1.56 1dx4A1 LYS 298 HG3 -0.03 -0.08 0.04 -0.04 1.46 1.36 1dx4A1 LYS 298 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 1dx4A1 LYS 298 HD3 -0.02 -0.10 -0.00 -0.04 1.68 1.52 1dx4A1 LYS 298 HE2 -0.03 -0.09 0.09 -0.04 2.99 2.92 1dx4A1 LYS 298 HE3 -0.04 0.50 0.08 -0.04 2.99 3.50 1dx4A1 THR 299 H -0.05 0.03 -0.11 -0.55 8.28 7.60 1dx4A1 THR 299 HA -0.03 0.08 0.50 -0.75 4.39 4.18 1dx4A1 THR 299 HB -0.03 -0.01 0.03 -0.04 4.32 4.26 1dx4A1 THR 299 HG23 -0.03 -0.00 0.04 -0.04 1.22 1.19 1dx4A1 ASN 300 H -0.06 0.36 0.01 -0.55 8.53 8.29 1dx4A1 ASN 300 HA -0.06 0.22 0.92 -0.75 4.76 5.08 1dx4A1 ASN 300 HB2 -0.06 -0.01 0.15 -0.04 2.88 2.92 1dx4A1 ASN 300 HB3 0.03 -0.17 0.13 -0.04 2.79 2.73 1dx4A1 ASN 300 HD21 -0.03 0.02 -0.05 -0.04 7.03 6.92 1dx4A1 ASN 300 HD22 -0.06 -0.03 -0.03 -0.04 7.74 7.57 1dx4A1 PRO 301 HA -0.19 0.09 0.40 -0.51 4.44 4.23 1dx4A1 PRO 301 HB2 -1.42 -0.14 0.13 -0.04 2.28 0.80 1dx4A1 PRO 301 HB3 -0.56 0.05 0.07 -0.04 2.02 1.54 1dx4A1 PRO 301 HG2 -0.69 -0.05 0.11 -0.04 2.03 1.36 1dx4A1 PRO 301 HG3 -0.30 0.51 0.15 -0.04 2.03 2.35 1dx4A1 PRO 301 HD2 -0.36 -0.02 0.10 -0.04 3.68 3.36 1dx4A1 PRO 301 HD3 -0.18 0.31 -0.83 -0.04 3.65 2.90 1dx4A1 ALA 302 H -0.33 0.19 -0.05 -0.55 8.40 7.66 1dx4A1 ALA 302 HA 0.05 0.08 0.27 -0.75 4.34 3.99 1dx4A1 ALA 302 HB3 0.17 0.02 0.02 -0.04 1.41 1.59 1dx4A1 HIS 303 H 0.07 0.19 -0.66 -0.55 8.41 7.46 1dx4A1 HIS 303 HA 0.01 0.09 0.44 -0.75 4.63 4.41 1dx4A1 HIS 303 HB2 -0.01 -0.04 0.03 -0.04 3.26 3.19 1dx4A1 HIS 303 HB3 -0.03 0.11 0.07 -0.04 3.20 3.31 1dx4A1 HIS 303 HD2 0.00 -0.00 -0.03 -0.04 6.97 6.90 1dx4A1 HIS 303 HE1 0.00 0.00 -0.06 -0.04 7.75 7.66 1dx4A1 VAL 304 H 0.08 0.46 0.02 -0.55 8.24 8.25 1dx4A1 VAL 304 HA 0.12 0.00 0.40 -0.75 4.13 3.89 1dx4A1 VAL 304 HB 0.02 -0.06 -0.12 -0.04 2.12 1.93 1dx4A1 VAL 304 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 1dx4A1 VAL 304 HG23 -0.02 0.07 -0.15 -0.04 0.95 0.81 1dx4A1 MET 305 H 0.01 0.49 -0.25 -0.55 8.47 8.17 1dx4A1 MET 305 HA 0.08 0.04 0.34 -0.75 4.52 4.23 1dx4A1 MET 305 HB2 0.04 0.05 -0.04 -0.04 2.15 2.17 1dx4A1 MET 305 HB3 0.08 0.07 -0.11 -0.04 2.03 2.03 1dx4A1 MET 305 HG2 -0.01 0.05 -0.11 -0.04 2.63 2.52 1dx4A1 MET 305 HG3 0.05 0.00 -0.15 -0.04 2.56 2.42 1dx4A1 MET 305 HE3 0.19 0.03 -0.16 -0.04 2.10 2.11 1dx4A1 SER 306 H -0.00 0.40 -0.30 -0.55 8.46 8.01 1dx4A1 SER 306 HA -0.00 0.04 0.35 -0.75 4.49 4.12 1dx4A1 SER 306 HB2 -0.06 0.04 0.12 -0.04 3.95 4.02 1dx4A1 SER 306 HB3 -0.17 0.14 0.17 -0.04 3.93 4.02 1dx4A1 CYS 307 H 0.00 0.27 -0.52 -0.55 8.50 7.71 1dx4A1 CYS 307 HA 0.00 0.02 0.46 -0.75 4.58 4.31 1dx4A1 CYS 307 HB2 0.06 -0.01 0.09 -0.04 2.97 3.07 1dx4A1 CYS 307 HB3 0.06 0.23 0.22 -0.04 2.97 3.44 1dx4A1 MET 308 H 0.07 0.62 -0.00 -0.55 8.47 8.61 1dx4A1 MET 308 HA 0.11 -0.02 0.40 -0.75 4.52 4.25 1dx4A1 MET 308 HB2 0.21 0.12 0.11 -0.04 2.15 2.55 1dx4A1 MET 308 HB3 0.41 -0.04 -0.03 -0.04 2.03 2.33 1dx4A1 MET 308 HG2 0.06 0.17 0.00 -0.04 2.63 2.82 1dx4A1 MET 308 HG3 0.03 -0.03 -0.09 -0.04 2.56 2.43 1dx4A1 MET 308 HE3 0.12 -0.00 -0.01 -0.04 2.10 2.17 1dx4A1 ARG 309 H 0.06 0.49 -0.38 -0.55 8.46 8.08 1dx4A1 ARG 309 HA -0.07 0.07 0.57 -0.75 4.34 4.16 1dx4A1 ARG 309 HB2 0.00 0.03 -0.00 -0.04 1.90 1.89 1dx4A1 ARG 309 HB3 -0.04 -0.08 0.06 -0.04 1.80 1.71 1dx4A1 ARG 309 HG2 -0.09 -0.05 -0.09 -0.04 1.67 1.39 1dx4A1 ARG 309 HG3 0.07 0.12 -0.06 -0.04 1.67 1.76 1dx4A1 ARG 309 HD2 0.00 -0.13 -0.06 -0.04 3.22 2.99 1dx4A1 ARG 309 HD3 -0.05 0.37 0.08 -0.04 3.22 3.58 1dx4A1 SER 310 H 0.03 0.33 -0.71 -0.55 8.46 7.57 1dx4A1 SER 310 HA 0.01 0.08 0.89 -0.75 4.49 4.72 1dx4A1 SER 310 HB2 0.02 0.17 0.20 -0.04 3.95 4.29 1dx4A1 SER 310 HB3 0.01 -0.16 0.06 -0.04 3.93 3.80 1dx4A1 VAL 311 H 0.05 0.24 0.07 -0.55 8.24 8.05 1dx4A1 VAL 311 HA 0.04 -0.01 0.50 -0.75 4.13 3.91 1dx4A1 VAL 311 HB 0.05 0.06 0.16 -0.04 2.12 2.35 1dx4A1 VAL 311 HG13 0.07 0.11 0.13 -0.04 0.97 1.24 1dx4A1 VAL 311 HG23 0.07 -0.05 -0.12 -0.04 0.95 0.80 1dx4A1 ASP 312 H 0.05 0.08 0.20 -0.55 8.40 8.18 1dx4A1 ASP 312 HA 0.05 0.15 0.48 -0.75 4.63 4.56 1dx4A1 ASP 312 HB2 0.05 -0.04 0.17 -0.04 2.71 2.85 1dx4A1 ASP 312 HB3 0.05 -0.12 0.08 -0.04 2.70 2.67 1dx4A1 ALA 313 H 0.08 0.19 0.20 -0.55 8.40 8.32 1dx4A1 ALA 313 HA 0.34 0.15 0.36 -0.75 4.34 4.44 1dx4A1 ALA 313 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1dx4A1 LYS 314 H 0.10 0.08 -0.23 -0.55 8.42 7.82 1dx4A1 LYS 314 HA 0.14 0.07 0.34 -0.75 4.32 4.12 1dx4A1 LYS 314 HB2 0.06 -0.03 0.08 -0.04 1.87 1.94 1dx4A1 LYS 314 HB3 0.07 0.06 -0.08 -0.04 1.79 1.80 1dx4A1 LYS 314 HG2 0.07 0.01 0.03 -0.04 1.46 1.52 1dx4A1 LYS 314 HG3 0.05 0.03 0.02 -0.04 1.46 1.51 1dx4A1 LYS 314 HD2 0.06 0.02 -0.02 -0.04 1.69 1.71 1dx4A1 LYS 314 HD3 0.10 -0.04 0.08 -0.04 1.68 1.78 1dx4A1 LYS 314 HE2 0.06 0.00 -0.01 -0.04 2.99 3.01 1dx4A1 LYS 314 HE3 0.08 0.02 -0.01 -0.04 2.99 3.03 1dx4A1 THR 315 H 0.10 0.31 -0.31 -0.55 8.28 7.83 1dx4A1 THR 315 HA 0.08 0.04 0.43 -0.75 4.39 4.19 1dx4A1 THR 315 HB 0.08 0.15 0.11 -0.04 4.32 4.61 1dx4A1 THR 315 HG23 0.05 0.02 -0.02 -0.04 1.22 1.23 1dx4A1 ILE 316 H 0.12 0.37 -0.12 -0.55 8.25 8.08 1dx4A1 ILE 316 HA 0.02 0.07 0.34 -0.75 4.18 3.85 1dx4A1 ILE 316 HB 0.06 0.08 0.10 -0.04 1.89 2.09 1dx4A1 ILE 316 HG12 0.05 0.01 -0.04 -0.04 1.49 1.48 1dx4A1 ILE 316 HG13 0.09 -0.01 -0.05 -0.04 1.21 1.19 1dx4A1 ILE 316 HG23 -0.44 -0.01 -0.18 -0.04 0.93 0.25 1dx4A1 ILE 316 HD13 0.15 0.04 -0.06 -0.04 0.88 0.96 1dx4A1 SER 317 H 0.27 0.70 -0.12 -0.55 8.46 8.76 1dx4A1 SER 317 HA 0.31 -0.03 0.28 -0.75 4.49 4.30 1dx4A1 SER 317 HB2 0.36 0.02 -0.03 -0.04 3.95 4.25 1dx4A1 SER 317 HB3 0.21 0.13 0.08 -0.04 3.93 4.31 1dx4A1 VAL 318 H 0.16 0.41 -0.38 -0.55 8.24 7.88 1dx4A1 VAL 318 HA 0.31 0.07 0.69 -0.75 4.13 4.44 1dx4A1 VAL 318 HB 0.11 0.08 0.20 -0.04 2.12 2.47 1dx4A1 VAL 318 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 1dx4A1 VAL 318 HG23 0.10 0.01 0.02 -0.04 0.95 1.03 1dx4A1 GLN 319 H 0.10 0.69 0.18 -0.55 8.47 8.89 1dx4A1 GLN 319 HA 0.10 -0.01 0.36 -0.75 4.36 4.06 1dx4A1 GLN 319 HB2 0.04 0.03 0.02 -0.04 2.15 2.20 1dx4A1 GLN 319 HB3 0.04 -0.03 0.03 -0.04 2.02 2.02 1dx4A1 GLN 319 HG2 0.07 0.13 0.15 -0.04 2.40 2.71 1dx4A1 GLN 319 HG3 0.05 0.16 -0.04 -0.04 2.39 2.51 1dx4A1 GLN 319 HE21 0.05 -0.04 0.02 -0.04 6.97 6.95 1dx4A1 GLN 319 HE22 0.05 -0.03 0.06 -0.04 7.69 7.73 1dx4A1 GLN 320 H 0.05 0.48 -0.46 -0.55 8.47 8.00 1dx4A1 GLN 320 HA -0.04 0.04 0.45 -0.75 4.36 4.05 1dx4A1 GLN 320 HB2 -0.17 -0.10 0.07 -0.04 2.15 1.91 1dx4A1 GLN 320 HB3 -0.11 0.10 0.09 -0.04 2.02 2.06 1dx4A1 GLN 320 HG2 -0.10 0.30 0.01 -0.04 2.40 2.57 1dx4A1 GLN 320 HG3 -0.66 -0.02 -0.22 -0.04 2.39 1.46 1dx4A1 GLN 320 HE21 0.13 -0.03 0.09 -0.04 6.97 7.12 1dx4A1 GLN 320 HE22 0.11 0.34 0.17 -0.04 7.69 8.27 1dx4A1 TRP 321 H 0.22 0.49 -0.16 -0.55 7.97 7.98 1dx4A1 TRP 321 HA 0.12 0.02 0.40 -0.75 4.62 4.40 1dx4A1 TRP 321 HB2 0.04 0.25 0.17 -0.04 3.23 3.65 1dx4A1 TRP 321 HB3 0.04 -0.04 0.08 -0.04 3.23 3.27 1dx4A1 TRP 321 HD1 0.04 0.23 0.24 -0.04 7.22 7.70 1dx4A1 TRP 321 HE1 0.05 -0.07 0.08 -0.04 10.20 10.22 1dx4A1 TRP 321 HE3 0.01 0.03 0.09 -0.04 7.59 7.69 1dx4A1 TRP 321 HZ2 0.13 -0.01 -0.03 -0.04 7.44 7.49 1dx4A1 TRP 321 HZ3 -0.21 -0.01 0.01 -0.04 7.13 6.88 1dx4A1 TRP 321 HH2 0.40 -0.06 -0.01 -0.04 7.19 7.48 1dx4A1 ASN 322 H 0.17 0.38 -0.47 -0.55 8.53 8.06 1dx4A1 ASN 322 HA 0.16 0.03 0.39 -0.75 4.76 4.59 1dx4A1 ASN 322 HB2 0.07 0.11 0.06 -0.04 2.88 3.08 1dx4A1 ASN 322 HB3 0.07 -0.05 0.05 -0.04 2.79 2.82 1dx4A1 ASN 322 HD21 0.07 -0.08 0.07 -0.04 7.03 7.05 1dx4A1 ASN 322 HD22 0.06 0.09 0.11 -0.04 7.74 7.96 1dx4A1 SER 323 H 0.09 0.38 -0.34 -0.55 8.46 8.05 1dx4A1 SER 323 HA 0.05 0.07 0.45 -0.75 4.49 4.31 1dx4A1 SER 323 HB2 0.01 0.14 0.14 -0.04 3.95 4.20 1dx4A1 SER 323 HB3 0.01 -0.05 0.21 -0.04 3.93 4.06 1dx4A1 TYR 324 H 0.31 0.50 -0.66 -0.55 8.29 7.88 1dx4A1 TYR 324 HA 0.07 0.11 0.70 -0.75 4.56 4.68 1dx4A1 TYR 324 HB2 0.54 -0.08 0.13 -0.04 3.06 3.62 1dx4A1 TYR 324 HB3 0.29 0.06 0.23 -0.04 2.98 3.52 1dx4A1 TYR 324 HD2 0.15 -0.01 -0.02 -0.04 7.15 7.23 1dx4A1 TYR 324 HE2 -0.55 -0.12 -0.13 -0.04 6.85 6.01 1dx4A1 SER 325 H -0.19 0.27 0.14 -0.55 8.46 8.12 1dx4A1 SER 325 HA -0.08 0.10 0.51 -0.75 4.49 4.27 1dx4A1 SER 325 HB2 -0.08 -0.04 0.03 -0.04 3.95 3.82 1dx4A1 SER 325 HB3 -0.07 0.03 0.06 -0.04 3.93 3.91 1dx4A1 GLY 326 H -0.26 0.09 0.10 -0.55 8.43 7.81 1dx4A1 GLY 326 HA2 -0.17 0.20 0.80 -0.51 4.01 4.33 1dx4A1 GLY 326 HA3 -0.15 0.04 0.32 -0.51 4.01 3.70 1dx4A1 ILE 327 H -0.10 0.13 0.11 -0.55 8.25 7.85 1dx4A1 ILE 327 HA -0.11 0.04 0.45 -0.75 4.18 3.80 1dx4A1 ILE 327 HB 0.13 0.04 0.09 -0.04 1.89 2.11 1dx4A1 ILE 327 HG12 -0.30 0.01 -0.28 -0.04 1.49 0.87 1dx4A1 ILE 327 HG13 0.03 -0.02 0.01 -0.04 1.21 1.19 1dx4A1 ILE 327 HG23 -0.06 0.01 0.06 -0.04 0.93 0.90 1dx4A1 ILE 327 HD13 0.10 -0.03 -0.16 -0.04 0.88 0.76 1dx4A1 LEU 328 H -0.28 0.10 0.14 -0.55 8.37 7.79 1dx4A1 LEU 328 HA -0.42 -0.05 0.32 -0.75 4.35 3.45 1dx4A1 LEU 328 HB2 -1.12 0.20 -0.19 -0.04 1.64 0.48 1dx4A1 LEU 328 HB3 -0.61 -0.01 0.26 -0.04 1.64 1.24 1dx4A1 LEU 328 HG -0.79 -0.06 -0.06 -0.04 1.64 0.69 1dx4A1 LEU 328 HD13 -1.11 -0.00 -0.05 -0.04 0.93 -0.27 1dx4A1 LEU 328 HD23 -1.32 -0.01 0.05 -0.04 0.89 -0.43 1dx4A1 SER 329 H -0.63 0.19 -0.30 -0.55 8.46 7.18 1dx4A1 SER 329 HA -0.04 0.17 0.69 -0.75 4.49 4.55 1dx4A1 SER 329 HB2 -0.14 0.07 -0.34 -0.04 3.95 3.50 1dx4A1 SER 329 HB3 -0.29 -0.08 0.04 -0.04 3.93 3.56 1dx4A1 PHE 330 H 0.29 0.14 0.00 -0.55 8.34 8.22 1dx4A1 PHE 330 HA 0.29 0.12 0.58 -0.75 4.62 4.85 1dx4A1 PHE 330 HB2 0.11 0.23 0.11 -0.04 3.15 3.56 1dx4A1 PHE 330 HB3 0.03 -0.04 0.13 -0.04 3.06 3.14 1dx4A1 PHE 330 HD2 0.31 0.10 0.02 -0.04 7.28 7.67 1dx4A1 PHE 330 HE2 0.10 -0.01 -0.01 -0.04 7.38 7.42 1dx4A1 PHE 330 HZ 0.18 -0.06 0.01 -0.04 7.32 7.40 1dx4A1 PRO 331 HA -0.01 0.11 0.40 -0.51 4.44 4.43 1dx4A1 PRO 331 HB2 -0.12 -0.06 -0.08 -0.04 2.28 1.98 1dx4A1 PRO 331 HB3 -0.06 0.08 0.07 -0.04 2.02 2.06 1dx4A1 PRO 331 HG2 -0.49 -0.07 -0.02 -0.04 2.03 1.41 1dx4A1 PRO 331 HG3 -0.17 0.11 -0.06 -0.04 2.03 1.87 1dx4A1 PRO 331 HD2 -0.02 0.03 0.18 -0.04 3.68 3.83 1dx4A1 PRO 331 HD3 0.21 0.16 0.14 -0.04 3.65 4.12 1dx4A1 SER 332 H -0.02 0.06 -0.19 -0.55 8.46 7.77 1dx4A1 SER 332 HA -0.07 0.22 0.82 -0.75 4.49 4.70 1dx4A1 SER 332 HB2 -0.02 0.04 -0.06 -0.04 3.95 3.86 1dx4A1 SER 332 HB3 -0.09 -0.00 -0.08 -0.04 3.93 3.71 1dx4A1 ALA 333 H -0.44 0.30 0.09 -0.55 8.40 7.80 1dx4A1 ALA 333 HA -1.10 -0.01 0.25 -0.75 4.34 2.72 1dx4A1 ALA 333 HB3 -0.18 0.07 -0.28 -0.04 1.41 0.98 1dx4A1 PRO 334 HA -0.12 -0.08 0.45 -0.51 4.44 4.18 1dx4A1 PRO 334 HB2 -0.15 0.11 0.19 -0.04 2.28 2.39 1dx4A1 PRO 334 HB3 -0.09 -0.03 0.07 -0.04 2.02 1.93 1dx4A1 PRO 334 HG2 -0.18 0.06 0.10 -0.04 2.03 1.97 1dx4A1 PRO 334 HG3 -0.52 -0.06 0.03 -0.04 2.03 1.43 1dx4A1 PRO 334 HD2 -0.45 0.37 -0.05 -0.04 3.68 3.52 1dx4A1 PRO 334 HD3 -2.11 -0.01 0.10 -0.04 3.65 1.59 1dx4A1 THR 335 H -0.00 0.03 0.24 -0.55 8.28 8.01 1dx4A1 THR 335 HA -0.09 0.27 0.87 -0.75 4.39 4.68 1dx4A1 THR 335 HB -0.16 -0.09 0.04 -0.04 4.32 4.07 1dx4A1 THR 335 HG23 -0.39 0.05 -0.21 -0.04 1.22 0.63 1dx4A1 ILE 336 H -0.06 0.48 0.21 -0.55 8.25 8.33 1dx4A1 ILE 336 HA -0.01 0.16 0.54 -0.75 4.18 4.12 1dx4A1 ILE 336 HB -0.01 -0.18 0.22 -0.04 1.89 1.88 1dx4A1 ILE 336 HG12 -0.02 0.18 -0.11 -0.04 1.49 1.49 1dx4A1 ILE 336 HG13 -0.00 0.03 -0.01 -0.04 1.21 1.18 1dx4A1 ILE 336 HG23 0.00 0.03 -0.12 -0.04 0.93 0.80 1dx4A1 ILE 336 HD13 -0.01 -0.06 -0.15 -0.04 0.88 0.63 1dx4A1 ASP 337 H 0.04 0.13 0.28 -0.55 8.40 8.30 1dx4A1 ASP 337 HA 0.08 0.18 0.83 -0.75 4.63 4.97 1dx4A1 ASP 337 HB2 0.19 0.08 0.14 -0.04 2.71 3.08 1dx4A1 ASP 337 HB3 0.03 0.08 -0.10 -0.04 2.70 2.66 1dx4A1 GLY 338 H 0.04 0.41 0.03 -0.55 8.43 8.37 1dx4A1 GLY 338 HA2 0.04 0.02 0.35 -0.51 4.01 3.91 1dx4A1 GLY 338 HA3 0.06 0.04 0.34 -0.51 4.01 3.93 1dx4A1 ALA 339 H 0.11 -0.22 -0.83 -0.55 8.40 6.91 1dx4A1 ALA 339 HA 0.15 0.22 0.75 -0.75 4.34 4.70 1dx4A1 ALA 339 HB3 0.33 -0.01 -0.01 -0.04 1.41 1.69 1dx4A1 PHE 340 H 0.28 0.15 0.05 -0.55 8.34 8.27 1dx4A1 PHE 340 HA -0.22 0.09 0.53 -0.75 4.62 4.26 1dx4A1 PHE 340 HB2 -0.35 0.04 0.08 -0.04 3.15 2.89 1dx4A1 PHE 340 HB3 -0.18 -0.01 0.01 -0.04 3.06 2.84 1dx4A1 PHE 340 HD2 -1.04 -0.00 -0.11 -0.04 7.28 6.09 1dx4A1 PHE 340 HE2 -0.44 0.02 -0.17 -0.04 7.38 6.75 1dx4A1 PHE 340 HZ -0.24 0.05 -0.12 -0.04 7.32 6.97 1dx4A1 LEU 341 H 0.11 -0.06 -0.10 -0.55 8.37 7.78 1dx4A1 LEU 341 HA -0.03 0.27 0.73 -0.75 4.35 4.56 1dx4A1 LEU 341 HB2 0.04 0.08 0.11 -0.04 1.64 1.83 1dx4A1 LEU 341 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.65 1dx4A1 LEU 341 HG 0.00 0.08 -0.09 -0.04 1.64 1.59 1dx4A1 LEU 341 HD13 0.19 -0.02 -0.25 -0.04 0.93 0.80 1dx4A1 LEU 341 HD23 -0.03 -0.00 -0.26 -0.04 0.89 0.56 1dx4A1 PRO 342 HA 0.02 -0.13 0.37 -0.51 4.44 4.18 1dx4A1 PRO 342 HB2 -0.02 -0.00 0.00 -0.04 2.28 2.22 1dx4A1 PRO 342 HB3 -0.00 0.09 -0.01 -0.04 2.02 2.05 1dx4A1 PRO 342 HG2 -0.05 0.06 0.01 -0.04 2.03 2.01 1dx4A1 PRO 342 HG3 -0.04 0.13 -0.04 -0.04 2.03 2.05 1dx4A1 PRO 342 HD2 -0.07 0.14 0.04 -0.04 3.68 3.74 1dx4A1 PRO 342 HD3 -0.08 0.30 -0.50 -0.04 3.65 3.32 1dx4A1 ALA 343 H -0.03 0.13 -0.16 -0.55 8.40 7.79 1dx4A1 ALA 343 HA -0.01 0.23 0.88 -0.75 4.34 4.69 1dx4A1 ALA 343 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.30 1dx4A1 ASP 344 H -0.04 0.12 0.08 -0.55 8.40 8.01 1dx4A1 ASP 344 HA -0.10 0.25 0.55 -0.75 4.63 4.57 1dx4A1 ASP 344 HB2 -0.05 0.03 0.13 -0.04 2.71 2.78 1dx4A1 ASP 344 HB3 -0.09 -0.17 0.02 -0.04 2.70 2.42 1dx4A1 PRO 345 HA -0.13 0.09 0.20 -0.51 4.44 4.09 1dx4A1 PRO 345 HB2 -0.38 0.04 -0.22 -0.04 2.28 1.68 1dx4A1 PRO 345 HB3 -0.31 -0.08 -0.14 -0.04 2.02 1.44 1dx4A1 PRO 345 HG2 -0.40 0.28 -0.14 -0.04 2.03 1.73 1dx4A1 PRO 345 HG3 -0.20 0.06 -0.04 -0.04 2.03 1.81 1dx4A1 PRO 345 HD2 -0.44 0.11 0.09 -0.04 3.68 3.40 1dx4A1 PRO 345 HD3 -0.18 0.22 0.18 -0.04 3.65 3.83 1dx4A1 MET 346 H -0.11 0.03 -0.73 -0.55 8.47 7.11 1dx4A1 MET 346 HA 0.01 0.23 0.97 -0.75 4.52 4.97 1dx4A1 MET 346 HB2 -0.06 -0.01 -0.04 -0.04 2.15 2.01 1dx4A1 MET 346 HB3 -0.01 0.04 0.05 -0.04 2.03 2.07 1dx4A1 MET 346 HG2 -0.12 -0.04 -0.23 -0.04 2.63 2.20 1dx4A1 MET 346 HG3 -0.04 0.05 -0.07 -0.04 2.56 2.46 1dx4A1 MET 346 HE3 0.07 0.01 -0.04 -0.04 2.10 2.10 1dx4A1 THR 347 H -0.05 0.63 0.18 -0.55 8.28 8.50 1dx4A1 THR 347 HA -0.02 0.19 0.77 -0.75 4.39 4.58 1dx4A1 THR 347 HB -0.02 0.05 0.18 -0.04 4.32 4.50 1dx4A1 THR 347 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.13 1dx4A1 LEU 348 H -0.02 0.00 -0.36 -0.55 8.37 7.44 1dx4A1 LEU 348 HA -0.03 0.19 0.65 -0.75 4.35 4.41 1dx4A1 LEU 348 HB2 -0.02 0.00 -0.16 -0.04 1.64 1.41 1dx4A1 LEU 348 HB3 -0.03 0.13 -0.10 -0.04 1.64 1.60 1dx4A1 LEU 348 HG -0.05 0.02 -0.17 -0.04 1.64 1.39 1dx4A1 LEU 348 HD13 -0.05 0.13 -0.65 -0.04 0.93 0.32 1dx4A1 LEU 348 HD23 -0.07 0.02 -0.31 -0.04 0.89 0.49 1dx4A1 MET 349 H 0.01 -0.06 -0.24 -0.55 8.47 7.64 1dx4A1 MET 349 HA -0.02 0.14 0.39 -0.75 4.52 4.27 1dx4A1 MET 349 HB2 0.09 0.01 0.05 -0.04 2.15 2.26 1dx4A1 MET 349 HB3 0.02 0.05 -0.02 -0.04 2.03 2.04 1dx4A1 MET 349 HG2 -0.05 -0.05 -0.11 -0.04 2.63 2.38 1dx4A1 MET 349 HG3 -0.05 0.08 -0.15 -0.04 2.56 2.40 1dx4A1 MET 349 HE3 -0.09 0.02 0.12 -0.04 2.10 2.12 1dx4A1 LYS 350 H -0.01 0.07 -0.24 -0.55 8.42 7.68 1dx4A1 LYS 350 HA -0.01 0.04 0.32 -0.75 4.32 3.91 1dx4A1 LYS 350 HB2 -0.01 0.00 0.07 -0.04 1.87 1.89 1dx4A1 LYS 350 HB3 -0.01 -0.05 -0.30 -0.04 1.79 1.39 1dx4A1 LYS 350 HG2 -0.01 0.08 -0.45 -0.04 1.46 1.03 1dx4A1 LYS 350 HG3 -0.01 -0.03 -0.11 -0.04 1.46 1.28 1dx4A1 LYS 350 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.57 1dx4A1 LYS 350 HD3 -0.01 0.09 -0.07 -0.04 1.68 1.64 1dx4A1 LYS 350 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.88 1dx4A1 LYS 350 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1dx4A1 THR 351 H -0.03 0.10 -0.67 -0.55 8.28 7.14 1dx4A1 THR 351 HA -0.02 0.23 1.02 -0.75 4.39 4.87 1dx4A1 THR 351 HB -0.02 -0.03 0.11 -0.04 4.32 4.34 1dx4A1 THR 351 HG23 -0.01 -0.03 -0.31 -0.04 1.22 0.82 1dx4A1 ALA 352 H -0.05 0.40 0.15 -0.55 8.40 8.36 1dx4A1 ALA 352 HA -0.04 0.10 0.76 -0.75 4.34 4.41 1dx4A1 ALA 352 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 1dx4A1 ASP 353 H -0.04 0.15 0.16 -0.55 8.40 8.12 1dx4A1 ASP 353 HA -0.04 0.40 1.14 -0.75 4.63 5.36 1dx4A1 ASP 353 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.76 1dx4A1 ASP 353 HB3 -0.01 -0.09 0.23 -0.04 2.70 2.80 1dx4A1 LEU 354 H -0.09 0.62 0.09 -0.55 8.37 8.44 1dx4A1 LEU 354 HA -0.16 0.08 0.52 -0.75 4.35 4.03 1dx4A1 LEU 354 HB2 -0.10 -0.01 -0.05 -0.04 1.64 1.44 1dx4A1 LEU 354 HB3 -0.27 -0.03 0.10 -0.04 1.64 1.39 1dx4A1 LEU 354 HG -0.17 0.13 -0.07 -0.04 1.64 1.48 1dx4A1 LEU 354 HD13 -0.21 0.00 -0.01 -0.04 0.93 0.67 1dx4A1 LEU 354 HD23 -0.54 -0.00 -0.16 -0.04 0.89 0.14 1dx4A1 LYS 355 H 0.02 0.21 -0.72 -0.55 8.42 7.38 1dx4A1 LYS 355 HA 0.03 0.30 0.34 -0.75 4.32 4.24 1dx4A1 LYS 355 HB2 0.02 -0.02 0.09 -0.04 1.87 1.91 1dx4A1 LYS 355 HB3 0.03 -0.02 0.08 -0.04 1.79 1.85 1dx4A1 LYS 355 HG2 0.03 0.07 -0.32 -0.04 1.46 1.19 1dx4A1 LYS 355 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 1dx4A1 LYS 355 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 1dx4A1 LYS 355 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 1dx4A1 LYS 355 HE2 0.01 0.04 -0.06 -0.04 2.99 2.95 1dx4A1 LYS 355 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1dx4A1 ASP 356 H 0.16 0.06 -0.24 -0.55 8.40 7.83 1dx4A1 ASP 356 HA 0.05 0.19 0.72 -0.75 4.63 4.83 1dx4A1 ASP 356 HB2 0.11 0.00 0.04 -0.04 2.71 2.82 1dx4A1 ASP 356 HB3 -0.01 0.03 0.17 -0.04 2.70 2.85 1dx4A1 TYR 357 H 0.30 0.39 -0.33 -0.55 8.29 8.10 1dx4A1 TYR 357 HA 0.02 0.43 1.09 -0.75 4.56 5.34 1dx4A1 TYR 357 HB2 0.01 0.00 0.13 -0.04 3.06 3.16 1dx4A1 TYR 357 HB3 0.03 -0.04 -0.08 -0.04 2.98 2.85 1dx4A1 TYR 357 HD2 0.02 -0.13 -0.13 -0.04 7.15 6.87 1dx4A1 TYR 357 HE2 0.01 0.02 -0.00 -0.04 6.85 6.83 1dx4A1 ASP 358 H 0.08 0.68 0.49 -0.55 8.40 9.10 1dx4A1 ASP 358 HA 0.17 0.22 1.09 -0.75 4.63 5.36 1dx4A1 ASP 358 HB2 -0.06 -0.09 0.33 -0.04 2.71 2.85 1dx4A1 ASP 358 HB3 0.14 0.06 0.16 -0.04 2.70 3.02 1dx4A1 ILE 359 H 0.20 0.73 0.30 -0.55 8.25 8.93 1dx4A1 ILE 359 HA 0.24 0.32 1.24 -0.75 4.18 5.22 1dx4A1 ILE 359 HB 0.09 -0.00 -0.02 -0.04 1.89 1.91 1dx4A1 ILE 359 HG12 0.07 -0.08 -0.14 -0.04 1.49 1.31 1dx4A1 ILE 359 HG13 0.14 0.03 -0.06 -0.04 1.21 1.28 1dx4A1 ILE 359 HG23 0.02 -0.04 -0.25 -0.04 0.93 0.61 1dx4A1 ILE 359 HD13 0.22 0.04 -0.52 -0.04 0.88 0.58 1dx4A1 LEU 360 H -0.20 0.71 0.42 -0.55 8.37 8.75 1dx4A1 LEU 360 HA -0.21 0.26 1.03 -0.75 4.35 4.67 1dx4A1 LEU 360 HB2 -1.52 0.07 -0.04 -0.04 1.64 0.11 1dx4A1 LEU 360 HB3 -1.04 -0.04 0.11 -0.04 1.64 0.63 1dx4A1 LEU 360 HG -0.08 -0.12 -0.31 -0.04 1.64 1.09 1dx4A1 LEU 360 HD13 0.00 0.05 -0.06 -0.04 0.93 0.89 1dx4A1 LEU 360 HD23 -0.42 -0.00 -0.16 -0.04 0.89 0.26 1dx4A1 MET 361 H -0.09 0.77 0.41 -0.55 8.47 9.02 1dx4A1 MET 361 HA -0.07 0.16 0.83 -0.75 4.52 4.68 1dx4A1 MET 361 HB2 -0.19 -0.02 0.21 -0.04 2.15 2.10 1dx4A1 MET 361 HB3 -0.07 -0.01 -0.09 -0.04 2.03 1.81 1dx4A1 MET 361 HG2 -0.18 0.08 -0.06 -0.04 2.63 2.44 1dx4A1 MET 361 HG3 -0.47 -0.06 -0.18 -0.04 2.56 1.81 1dx4A1 MET 361 HE3 0.08 -0.03 -0.09 -0.04 2.10 2.03 1dx4A1 GLY 362 H -0.41 0.36 0.41 -0.55 8.43 8.24 1dx4A1 GLY 362 HA2 -1.33 0.11 0.57 -0.51 4.01 2.85 1dx4A1 GLY 362 HA3 -2.12 0.10 0.52 -0.51 4.01 2.00 1dx4A1 ASN 363 H -0.07 0.49 0.37 -0.55 8.53 8.77 1dx4A1 ASN 363 HA 0.08 0.03 0.85 -0.75 4.76 4.97 1dx4A1 ASN 363 HB2 0.36 0.06 0.03 -0.04 2.88 3.28 1dx4A1 ASN 363 HB3 0.21 -0.02 0.16 -0.04 2.79 3.09 1dx4A1 ASN 363 HD21 0.17 0.11 -0.20 -0.04 7.03 7.07 1dx4A1 ASN 363 HD22 0.19 -0.11 0.01 -0.04 7.74 7.79 1dx4A1 VAL 364 H 0.06 0.10 0.19 -0.55 8.24 8.05 1dx4A1 VAL 364 HA 0.05 0.25 1.01 -0.75 4.13 4.68 1dx4A1 VAL 364 HB 0.10 0.08 -0.03 -0.04 2.12 2.22 1dx4A1 VAL 364 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 1dx4A1 VAL 364 HG23 -0.03 -0.05 -0.28 -0.04 0.95 0.55 1dx4A1 ARG 365 H -0.21 0.46 0.27 -0.55 8.46 8.43 1dx4A1 ARG 365 HA -0.13 0.07 0.33 -0.75 4.34 3.86 1dx4A1 ARG 365 HB2 -0.23 0.03 0.20 -0.04 1.90 1.87 1dx4A1 ARG 365 HB3 -0.10 -0.06 0.14 -0.04 1.80 1.74 1dx4A1 ARG 365 HG2 0.06 0.01 -0.04 -0.04 1.67 1.65 1dx4A1 ARG 365 HG3 0.13 0.01 0.06 -0.04 1.67 1.83 1dx4A1 ARG 365 HD2 0.05 0.02 0.02 -0.04 3.22 3.27 1dx4A1 ARG 365 HD3 -0.04 0.03 0.07 -0.04 3.22 3.24 1dx4A1 ASP 366 H -0.04 0.38 -0.16 -0.55 8.40 8.04 1dx4A1 ASP 366 HA 0.05 0.16 0.93 -0.75 4.63 5.02 1dx4A1 ASP 366 HB2 -0.10 0.18 -0.05 -0.04 2.71 2.71 1dx4A1 ASP 366 HB3 -0.05 -0.07 0.03 -0.04 2.70 2.56 1dx4A1 GLU 367 H 0.08 0.31 -0.02 -0.55 8.60 8.41 1dx4A1 GLU 367 HA -0.03 -0.06 0.46 -0.75 4.29 3.91 1dx4A1 GLU 367 HB2 0.18 -0.06 0.21 -0.04 2.09 2.37 1dx4A1 GLU 367 HB3 -0.32 0.06 0.12 -0.04 1.99 1.81 1dx4A1 GLU 367 HG2 0.08 0.16 0.12 -0.04 2.34 2.65 1dx4A1 GLU 367 HG3 0.19 0.01 0.13 -0.04 2.34 2.63 1dx4A1 GLY 368 H 0.12 0.11 -0.04 -0.55 8.43 8.07 1dx4A1 GLY 368 HA2 0.23 0.10 0.36 -0.51 4.01 4.19 1dx4A1 GLY 368 HA3 0.15 0.09 0.34 -0.51 4.01 4.08 1dx4A1 THR 369 H -0.05 0.21 -0.25 -0.55 8.28 7.64 1dx4A1 THR 369 HA -0.09 0.04 0.29 -0.75 4.39 3.87 1dx4A1 THR 369 HB -0.67 -0.04 -0.02 -0.04 4.32 3.55 1dx4A1 THR 369 HG23 -0.16 0.01 0.00 -0.04 1.22 1.04 1dx4A1 TYR 370 H -0.25 0.18 -0.11 -0.55 8.29 7.56 1dx4A1 TYR 370 HA -0.57 0.04 0.34 -0.75 4.56 3.61 1dx4A1 TYR 370 HB2 -0.80 0.02 0.10 -0.04 3.06 2.33 1dx4A1 TYR 370 HB3 -0.78 0.01 0.14 -0.04 2.98 2.30 1dx4A1 TYR 370 HD2 -1.76 -0.02 -0.02 -0.04 7.15 5.30 1dx4A1 TYR 370 HE2 -1.17 -0.00 -0.06 -0.04 6.85 5.58 1dx4A1 PHE 371 H -0.30 0.16 -0.15 -0.55 8.34 7.49 1dx4A1 PHE 371 HA -0.62 0.02 0.37 -0.75 4.62 3.63 1dx4A1 PHE 371 HB2 -0.15 0.10 0.07 -0.04 3.15 3.13 1dx4A1 PHE 371 HB3 -0.19 -0.01 0.01 -0.04 3.06 2.83 1dx4A1 PHE 371 HD2 -0.18 0.06 0.05 -0.04 7.28 7.17 1dx4A1 PHE 371 HE2 -0.58 -0.00 0.03 -0.04 7.38 6.78 1dx4A1 PHE 371 HZ -0.47 -0.07 0.02 -0.04 7.32 6.76 1dx4A1 LEU 372 H 0.03 0.54 -0.20 -0.55 8.37 8.20 1dx4A1 LEU 372 HA 0.18 0.02 0.38 -0.75 4.35 4.18 1dx4A1 LEU 372 HB2 0.04 -0.01 -0.02 -0.04 1.64 1.61 1dx4A1 LEU 372 HB3 0.07 0.10 0.09 -0.04 1.64 1.85 1dx4A1 LEU 372 HG -0.15 -0.00 -0.29 -0.04 1.64 1.16 1dx4A1 LEU 372 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.67 1dx4A1 LEU 372 HD23 -0.18 -0.03 -0.14 -0.04 0.89 0.50 1dx4A1 LEU 373 H 0.11 0.59 -0.09 -0.55 8.37 8.43 1dx4A1 LEU 373 HA 0.54 -0.02 0.20 -0.75 4.35 4.31 1dx4A1 LEU 373 HB2 0.40 -0.05 -0.02 -0.04 1.64 1.93 1dx4A1 LEU 373 HB3 0.13 0.20 0.13 -0.04 1.64 2.06 1dx4A1 LEU 373 HG 0.37 0.03 -0.37 -0.04 1.64 1.64 1dx4A1 LEU 373 HD13 0.63 -0.00 -0.31 -0.04 0.93 1.21 1dx4A1 LEU 373 HD23 0.41 -0.03 -0.08 -0.04 0.89 1.15 1dx4A1 TYR 374 H 0.14 0.39 -0.19 -0.55 8.29 8.08 1dx4A1 TYR 374 HA 0.05 0.04 0.40 -0.75 4.56 4.30 1dx4A1 TYR 374 HB2 -0.45 0.04 0.09 -0.04 3.06 2.70 1dx4A1 TYR 374 HB3 -0.28 0.02 -0.07 -0.04 2.98 2.62 1dx4A1 TYR 374 HD2 -0.70 0.08 -0.02 -0.04 7.15 6.48 1dx4A1 TYR 374 HE2 -0.07 -0.05 -0.05 -0.04 6.85 6.64 1dx4A1 ASP 375 H 0.29 0.48 -0.12 -0.55 8.40 8.51 1dx4A1 ASP 375 HA 0.11 0.17 0.73 -0.75 4.63 4.89 1dx4A1 ASP 375 HB2 0.45 0.06 0.10 -0.04 2.71 3.27 1dx4A1 ASP 375 HB3 -0.06 -0.01 0.10 -0.04 2.70 2.69 1dx4A1 PHE 376 H 0.52 0.43 -0.35 -0.55 8.34 8.39 1dx4A1 PHE 376 HA 0.19 0.14 0.77 -0.75 4.62 4.97 1dx4A1 PHE 376 HB2 0.59 0.09 0.10 -0.04 3.15 3.89 1dx4A1 PHE 376 HB3 0.64 -0.13 0.19 -0.04 3.06 3.72 1dx4A1 PHE 376 HD2 0.28 -0.01 -0.09 -0.04 7.28 7.42 1dx4A1 PHE 376 HE2 0.08 -0.01 0.00 -0.04 7.38 7.41 1dx4A1 PHE 376 HZ 0.04 -0.01 0.00 -0.04 7.32 7.31 1dx4A1 ILE 377 H 0.16 0.27 -0.21 -0.55 8.25 7.93 1dx4A1 ILE 377 HA 0.27 0.13 0.41 -0.75 4.18 4.23 1dx4A1 ILE 377 HB 0.13 0.12 0.15 -0.04 1.89 2.24 1dx4A1 ILE 377 HG12 0.02 -0.00 0.03 -0.04 1.49 1.49 1dx4A1 ILE 377 HG13 0.18 -0.00 0.08 -0.04 1.21 1.43 1dx4A1 ILE 377 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1dx4A1 ILE 377 HD13 -0.15 -0.03 -0.01 -0.04 0.88 0.65 1dx4A1 ASP 378 H -0.08 0.02 -0.45 -0.55 8.40 7.34 1dx4A1 ASP 378 HA -0.12 0.10 0.45 -0.75 4.63 4.30 1dx4A1 ASP 378 HB2 -0.60 -0.04 0.02 -0.04 2.71 2.05 1dx4A1 ASP 378 HB3 -0.29 0.00 0.01 -0.04 2.70 2.38 1dx4A1 TYR 379 H -0.27 0.14 -0.13 -0.55 8.29 7.48 1dx4A1 TYR 379 HA -0.24 0.04 0.44 -0.75 4.56 4.03 1dx4A1 TYR 379 HB2 -1.38 0.14 0.07 -0.04 3.06 1.86 1dx4A1 TYR 379 HB3 -0.86 -0.11 -0.01 -0.04 2.98 1.97 1dx4A1 TYR 379 HD2 0.01 0.03 0.06 -0.04 7.15 7.20 1dx4A1 TYR 379 HE2 0.18 0.02 0.00 -0.04 6.85 7.01 1dx4A1 PHE 380 H -0.02 0.34 -0.11 -0.55 8.34 8.00 1dx4A1 PHE 380 HA -0.03 0.18 1.03 -0.75 4.62 5.05 1dx4A1 PHE 380 HB2 0.21 0.06 -0.09 -0.04 3.15 3.28 1dx4A1 PHE 380 HB3 -0.20 -0.07 0.03 -0.04 3.06 2.77 1dx4A1 PHE 380 HD2 0.02 0.07 -0.16 -0.04 7.28 7.18 1dx4A1 PHE 380 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.19 1dx4A1 PHE 380 HZ -0.13 -0.02 -0.09 -0.04 7.32 7.04 1dx4A1 ASP 381 H 0.09 0.21 0.14 -0.55 8.40 8.30 1dx4A1 ASP 381 HA 0.29 0.23 0.91 -0.75 4.63 5.31 1dx4A1 ASP 381 HB2 0.11 0.14 -0.12 -0.04 2.71 2.80 1dx4A1 ASP 381 HB3 0.09 0.06 0.06 -0.04 2.70 2.87 1dx4A1 LYS 382 H 0.45 0.22 0.14 -0.55 8.42 8.68 1dx4A1 LYS 382 HA 0.62 0.08 0.42 -0.75 4.32 4.68 1dx4A1 LYS 382 HB2 0.30 0.05 0.08 -0.04 1.87 2.26 1dx4A1 LYS 382 HB3 0.41 0.02 0.14 -0.04 1.79 2.32 1dx4A1 LYS 382 HG2 0.21 0.03 -0.33 -0.04 1.46 1.33 1dx4A1 LYS 382 HG3 0.22 -0.07 0.07 -0.04 1.46 1.64 1dx4A1 LYS 382 HD2 0.67 0.00 -0.00 -0.04 1.69 2.32 1dx4A1 LYS 382 HD3 -0.89 0.00 -0.01 -0.04 1.68 0.74 1dx4A1 LYS 382 HE2 0.36 0.00 0.01 -0.04 2.99 3.33 1dx4A1 LYS 382 HE3 0.08 0.01 -0.04 -0.04 2.99 3.01 1dx4A1 ASP 383 H 0.28 0.03 -0.14 -0.55 8.40 8.02 1dx4A1 ASP 383 HA 0.25 0.18 0.99 -0.75 4.63 5.30 1dx4A1 ASP 383 HB2 0.13 -0.02 0.07 -0.04 2.71 2.85 1dx4A1 ASP 383 HB3 0.10 0.03 -0.06 -0.04 2.70 2.72 1dx4A1 ASP 384 H 0.17 0.04 -0.02 -0.55 8.40 8.04 1dx4A1 ASP 384 HA 0.09 0.17 1.02 -0.75 4.63 5.16 1dx4A1 ASP 384 HB2 0.03 0.01 0.00 -0.04 2.71 2.72 1dx4A1 ASP 384 HB3 -0.00 0.08 0.10 -0.04 2.70 2.84 1dx4A1 ALA 385 H -0.17 0.11 0.16 -0.55 8.40 7.95 1dx4A1 ALA 385 HA -0.84 0.10 0.54 -0.75 4.34 3.39 1dx4A1 ALA 385 HB3 -0.57 0.00 0.07 -0.04 1.41 0.87 1dx4A1 THR 386 H -0.31 0.15 0.15 -0.55 8.28 7.73 1dx4A1 THR 386 HA 0.07 0.24 1.01 -0.75 4.39 4.95 1dx4A1 THR 386 HB 0.05 0.10 0.01 -0.04 4.32 4.43 1dx4A1 THR 386 HG23 -0.06 0.07 -0.08 -0.04 1.22 1.11 1dx4A1 ALA 387 H 0.17 0.24 0.06 -0.55 8.40 8.32 1dx4A1 ALA 387 HA 0.13 -0.24 0.51 -0.75 4.34 3.99 1dx4A1 ALA 387 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 1dx4A1 LEU 388 H 0.09 -0.05 0.23 -0.55 8.37 8.09 1dx4A1 LEU 388 HA 0.06 0.27 0.74 -0.75 4.35 4.66 1dx4A1 LEU 388 HB2 0.16 0.06 -0.01 -0.04 1.64 1.82 1dx4A1 LEU 388 HB3 0.11 -0.14 0.06 -0.04 1.64 1.62 1dx4A1 LEU 388 HG 0.07 0.03 -0.18 -0.04 1.64 1.51 1dx4A1 LEU 388 HD13 -0.03 0.03 -0.08 -0.04 0.93 0.81 1dx4A1 LEU 388 HD23 0.19 0.01 -0.20 -0.04 0.89 0.85 1dx4A1 PRO 389 HA 0.01 0.10 0.47 -0.51 4.44 4.51 1dx4A1 PRO 389 HB2 0.03 -0.17 0.08 -0.04 2.28 2.17 1dx4A1 PRO 389 HB3 0.02 0.07 0.16 -0.04 2.02 2.23 1dx4A1 PRO 389 HG2 0.03 0.10 0.11 -0.04 2.03 2.23 1dx4A1 PRO 389 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1dx4A1 PRO 389 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 1dx4A1 PRO 389 HD3 0.04 0.44 0.39 -0.04 3.65 4.47 1dx4A1 ARG 390 H 0.01 0.20 0.20 -0.55 8.46 8.32 1dx4A1 ARG 390 HA 0.04 0.13 0.42 -0.75 4.34 4.17 1dx4A1 ARG 390 HB2 0.00 0.01 0.20 -0.04 1.90 2.07 1dx4A1 ARG 390 HB3 0.03 0.03 0.05 -0.04 1.80 1.87 1dx4A1 ARG 390 HG2 -0.06 0.03 0.08 -0.04 1.67 1.69 1dx4A1 ARG 390 HG3 0.01 0.05 0.04 -0.04 1.67 1.73 1dx4A1 ARG 390 HD2 0.07 0.04 -0.05 -0.04 3.22 3.24 1dx4A1 ARG 390 HD3 0.11 -0.10 0.06 -0.04 3.22 3.25 1dx4A1 ASP 391 H 0.04 0.07 -0.11 -0.55 8.40 7.85 1dx4A1 ASP 391 HA 0.06 0.14 0.43 -0.75 4.63 4.50 1dx4A1 ASP 391 HB2 0.04 0.09 0.02 -0.04 2.71 2.81 1dx4A1 ASP 391 HB3 0.04 0.03 0.08 -0.04 2.70 2.81 1dx4A1 LYS 392 H 0.04 0.04 -0.34 -0.55 8.42 7.60 1dx4A1 LYS 392 HA -0.03 0.09 0.41 -0.75 4.32 4.03 1dx4A1 LYS 392 HB2 0.02 0.10 0.09 -0.04 1.87 2.03 1dx4A1 LYS 392 HB3 -0.11 0.03 -0.05 -0.04 1.79 1.61 1dx4A1 LYS 392 HG2 0.04 -0.09 0.03 -0.04 1.46 1.39 1dx4A1 LYS 392 HG3 0.04 0.05 0.07 -0.04 1.46 1.57 1dx4A1 LYS 392 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 1dx4A1 LYS 392 HD3 0.08 -0.01 -0.00 -0.04 1.68 1.71 1dx4A1 LYS 392 HE2 0.13 0.04 0.01 -0.04 2.99 3.13 1dx4A1 LYS 392 HE3 0.24 0.04 -0.02 -0.04 2.99 3.22 1dx4A1 TYR 393 H 0.13 0.55 -0.14 -0.55 8.29 8.28 1dx4A1 TYR 393 HA -0.04 0.01 0.35 -0.75 4.56 4.13 1dx4A1 TYR 393 HB2 -0.02 -0.06 0.03 -0.04 3.06 2.96 1dx4A1 TYR 393 HB3 -0.02 0.08 0.14 -0.04 2.98 3.14 1dx4A1 TYR 393 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 1dx4A1 TYR 393 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.78 1dx4A1 LEU 394 H 0.11 0.45 -0.24 -0.55 8.37 8.15 1dx4A1 LEU 394 HA -0.17 0.03 0.39 -0.75 4.35 3.85 1dx4A1 LEU 394 HB2 0.05 0.08 0.14 -0.04 1.64 1.87 1dx4A1 LEU 394 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 1dx4A1 LEU 394 HG 0.24 0.06 0.07 -0.04 1.64 1.97 1dx4A1 LEU 394 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1dx4A1 LEU 394 HD23 0.12 -0.00 -0.02 -0.04 0.89 0.95 1dx4A1 GLU 395 H -0.02 0.46 -0.19 -0.55 8.60 8.31 1dx4A1 GLU 395 HA 0.02 0.01 0.35 -0.75 4.29 3.92 1dx4A1 GLU 395 HB2 0.02 0.14 0.17 -0.04 2.09 2.38 1dx4A1 GLU 395 HB3 -0.05 0.05 0.19 -0.04 1.99 2.14 1dx4A1 GLU 395 HG2 0.09 0.02 -0.08 -0.04 2.34 2.33 1dx4A1 GLU 395 HG3 0.07 -0.02 0.02 -0.04 2.34 2.36 1dx4A1 ILE 396 H -0.14 0.68 -0.10 -0.55 8.25 8.13 1dx4A1 ILE 396 HA 0.04 0.04 0.45 -0.75 4.18 3.95 1dx4A1 ILE 396 HB -0.23 0.09 0.14 -0.04 1.89 1.85 1dx4A1 ILE 396 HG12 -0.27 -0.01 0.03 -0.04 1.49 1.20 1dx4A1 ILE 396 HG13 -0.54 0.03 0.04 -0.04 1.21 0.69 1dx4A1 ILE 396 HG23 -0.52 -0.01 -0.17 -0.04 0.93 0.19 1dx4A1 ILE 396 HD13 -0.51 -0.03 -0.06 -0.04 0.88 0.25 1dx4A1 MET 397 H -0.25 0.69 0.01 -0.55 8.47 8.37 1dx4A1 MET 397 HA 0.04 -0.03 0.38 -0.75 4.52 4.16 1dx4A1 MET 397 HB2 -0.27 0.04 0.18 -0.04 2.15 2.07 1dx4A1 MET 397 HB3 -0.08 -0.02 -0.03 -0.04 2.03 1.85 1dx4A1 MET 397 HG2 -0.93 0.17 0.09 -0.04 2.63 1.92 1dx4A1 MET 397 HG3 -0.87 -0.01 -0.04 -0.04 2.56 1.61 1dx4A1 MET 397 HE3 -0.10 0.01 -0.12 -0.04 2.10 1.85 1dx4A1 ASN 398 H -0.01 0.69 -0.11 -0.55 8.53 8.55 1dx4A1 ASN 398 HA 0.10 -0.01 0.23 -0.75 4.76 4.33 1dx4A1 ASN 398 HB2 0.04 0.16 0.07 -0.04 2.88 3.11 1dx4A1 ASN 398 HB3 0.05 -0.04 0.01 -0.04 2.79 2.77 1dx4A1 ASN 398 HD21 0.03 -0.12 -0.03 -0.04 7.03 6.87 1dx4A1 ASN 398 HD22 0.02 0.13 -0.14 -0.04 7.74 7.70 1dx4A1 ASN 399 H 0.09 0.27 -0.77 -0.55 8.53 7.57 1dx4A1 ASN 399 HA 0.10 0.04 0.57 -0.75 4.76 4.72 1dx4A1 ASN 399 HB2 0.20 0.04 0.15 -0.04 2.88 3.24 1dx4A1 ASN 399 HB3 0.28 0.17 0.31 -0.04 2.79 3.51 1dx4A1 ASN 399 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 1dx4A1 ASN 399 HD22 0.42 -0.03 0.03 -0.04 7.74 8.12 1dx4A1 ILE 400 H 0.10 0.49 0.18 -0.55 8.25 8.46 1dx4A1 ILE 400 HA 0.01 -0.03 0.40 -0.75 4.18 3.81 1dx4A1 ILE 400 HB -0.15 0.07 0.15 -0.04 1.89 1.92 1dx4A1 ILE 400 HG12 0.05 -0.06 0.06 -0.04 1.49 1.50 1dx4A1 ILE 400 HG13 -0.07 0.14 0.12 -0.04 1.21 1.36 1dx4A1 ILE 400 HG23 -0.60 -0.02 -0.09 -0.04 0.93 0.18 1dx4A1 ILE 400 HD13 -0.19 -0.03 -0.05 -0.04 0.88 0.57 1dx4A1 PHE 401 H 0.23 0.57 -0.22 -0.55 8.34 8.37 1dx4A1 PHE 401 HA 0.06 0.17 0.93 -0.75 4.62 5.03 1dx4A1 PHE 401 HB2 0.04 0.06 -0.00 -0.04 3.15 3.21 1dx4A1 PHE 401 HB3 0.03 -0.08 0.13 -0.04 3.06 3.10 1dx4A1 PHE 401 HD2 -0.04 0.13 -0.01 -0.04 7.28 7.32 1dx4A1 PHE 401 HE2 -0.17 -0.02 -0.05 -0.04 7.38 7.10 1dx4A1 PHE 401 HZ 0.12 -0.00 -0.23 -0.04 7.32 7.17 1dx4A1 GLY 402 H 0.09 0.57 -0.41 -0.55 8.43 8.14 1dx4A1 GLY 402 HA2 0.09 0.02 0.43 -0.51 4.01 4.03 1dx4A1 GLY 402 HA3 0.07 0.07 0.41 -0.51 4.01 4.05 1dx4A1 LYS 403 H 0.07 0.07 -0.55 -0.55 8.42 7.45 1dx4A1 LYS 403 HA 0.03 0.07 0.49 -0.75 4.32 4.15 1dx4A1 LYS 403 HB2 0.02 -0.03 0.08 -0.04 1.87 1.89 1dx4A1 LYS 403 HB3 0.03 0.02 0.05 -0.04 1.79 1.84 1dx4A1 LYS 403 HG2 0.04 -0.04 -0.34 -0.04 1.46 1.08 1dx4A1 LYS 403 HG3 0.04 -0.01 -0.04 -0.04 1.46 1.41 1dx4A1 LYS 403 HD2 0.06 0.11 0.04 -0.04 1.69 1.85 1dx4A1 LYS 403 HD3 0.10 -0.05 -0.06 -0.04 1.68 1.63 1dx4A1 LYS 403 HE2 0.08 -0.06 -0.11 -0.04 2.99 2.87 1dx4A1 LYS 403 HE3 0.10 0.01 -0.03 -0.04 2.99 3.03 1dx4A1 ALA 404 H 0.10 0.50 -0.20 -0.55 8.40 8.26 1dx4A1 ALA 404 HA 0.04 0.04 0.64 -0.75 4.34 4.31 1dx4A1 ALA 404 HB3 0.10 -0.01 0.07 -0.04 1.41 1.53 1dx4A1 THR 405 H 0.00 0.06 0.15 -0.55 8.28 7.95 1dx4A1 THR 405 HA -0.01 0.15 0.35 -0.75 4.39 4.13 1dx4A1 THR 405 HB -0.03 -0.03 0.19 -0.04 4.32 4.42 1dx4A1 THR 405 HG23 -0.05 0.06 0.14 -0.04 1.22 1.33 1dx4A1 GLN 406 H 0.00 0.16 0.19 -0.55 8.47 8.27 1dx4A1 GLN 406 HA 0.03 0.22 0.52 -0.75 4.36 4.38 1dx4A1 GLN 406 HB2 0.02 0.08 0.12 -0.04 2.15 2.33 1dx4A1 GLN 406 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 1dx4A1 GLN 406 HG2 0.03 -0.04 -0.10 -0.04 2.40 2.25 1dx4A1 GLN 406 HG3 0.03 0.05 0.03 -0.04 2.39 2.46 1dx4A1 GLN 406 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1dx4A1 GLN 406 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.59 1dx4A1 ALA 407 H 0.01 0.09 -0.08 -0.55 8.40 7.87 1dx4A1 ALA 407 HA 0.02 0.09 0.36 -0.75 4.34 4.05 1dx4A1 ALA 407 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 1dx4A1 GLU 408 H -0.01 0.11 -0.34 -0.55 8.60 7.82 1dx4A1 GLU 408 HA -0.03 0.08 0.51 -0.75 4.29 4.09 1dx4A1 GLU 408 HB2 -0.06 0.03 -0.05 -0.04 2.09 1.97 1dx4A1 GLU 408 HB3 -0.07 0.05 -0.04 -0.04 1.99 1.89 1dx4A1 GLU 408 HG2 -0.01 -0.15 -0.05 -0.04 2.34 2.09 1dx4A1 GLU 408 HG3 0.02 0.15 -0.09 -0.04 2.34 2.37 1dx4A1 ARG 409 H 0.02 0.43 -0.34 -0.55 8.46 8.01 1dx4A1 ARG 409 HA 0.01 0.01 0.27 -0.75 4.34 3.88 1dx4A1 ARG 409 HB2 0.05 0.40 0.07 -0.04 1.90 2.39 1dx4A1 ARG 409 HB3 0.04 0.00 0.06 -0.04 1.80 1.86 1dx4A1 ARG 409 HG2 0.06 -0.12 -0.10 -0.04 1.67 1.46 1dx4A1 ARG 409 HG3 0.12 0.03 -0.12 -0.04 1.67 1.65 1dx4A1 ARG 409 HD2 0.05 -0.10 -0.05 -0.04 3.22 3.08 1dx4A1 ARG 409 HD3 0.08 0.04 -0.04 -0.04 3.22 3.26 1dx4A1 GLU 410 H 0.03 0.46 -0.51 -0.55 8.60 8.04 1dx4A1 GLU 410 HA 0.07 0.04 0.55 -0.75 4.29 4.20 1dx4A1 GLU 410 HB2 0.04 0.13 0.10 -0.04 2.09 2.32 1dx4A1 GLU 410 HB3 0.06 -0.07 -0.02 -0.04 1.99 1.92 1dx4A1 GLU 410 HG2 0.05 -0.06 -0.03 -0.04 2.34 2.26 1dx4A1 GLU 410 HG3 0.04 0.26 0.01 -0.04 2.34 2.61 1dx4A1 ALA 411 H 0.06 0.41 -0.06 -0.55 8.40 8.27 1dx4A1 ALA 411 HA 0.19 -0.00 0.38 -0.75 4.34 4.16 1dx4A1 ALA 411 HB3 0.18 0.02 0.12 -0.04 1.41 1.69 1dx4A1 ILE 412 H 0.05 0.72 -0.27 -0.55 8.25 8.19 1dx4A1 ILE 412 HA 0.15 0.02 0.37 -0.75 4.18 3.97 1dx4A1 ILE 412 HB -0.20 0.09 0.04 -0.04 1.89 1.78 1dx4A1 ILE 412 HG12 -0.38 -0.06 -0.05 -0.04 1.49 0.97 1dx4A1 ILE 412 HG13 -0.10 0.25 -0.01 -0.04 1.21 1.31 1dx4A1 ILE 412 HG23 -0.54 -0.02 -0.16 -0.04 0.93 0.18 1dx4A1 ILE 412 HD13 -0.28 -0.02 -0.13 -0.04 0.88 0.41 1dx4A1 ILE 413 H 0.03 0.44 -0.19 -0.55 8.25 7.98 1dx4A1 ILE 413 HA 0.11 -0.01 0.25 -0.75 4.18 3.77 1dx4A1 ILE 413 HB 0.12 0.09 0.16 -0.04 1.89 2.21 1dx4A1 ILE 413 HG12 -0.06 -0.10 0.01 -0.04 1.49 1.30 1dx4A1 ILE 413 HG13 0.01 0.48 0.16 -0.04 1.21 1.81 1dx4A1 ILE 413 HG23 0.24 -0.03 -0.16 -0.04 0.93 0.93 1dx4A1 ILE 413 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.80 1dx4A1 PHE 414 H 0.24 0.60 -0.33 -0.55 8.34 8.29 1dx4A1 PHE 414 HA 0.04 -0.02 0.38 -0.75 4.62 4.26 1dx4A1 PHE 414 HB2 0.07 0.02 0.06 -0.04 3.15 3.27 1dx4A1 PHE 414 HB3 0.05 0.08 0.09 -0.04 3.06 3.24 1dx4A1 PHE 414 HD2 0.10 0.01 -0.07 -0.04 7.28 7.27 1dx4A1 PHE 414 HE2 0.17 -0.03 -0.04 -0.04 7.38 7.44 1dx4A1 PHE 414 HZ 0.05 -0.03 -0.03 -0.04 7.32 7.27 1dx4A1 GLN 415 H 0.02 0.56 -0.07 -0.55 8.47 8.43 1dx4A1 GLN 415 HA -0.35 -0.04 0.41 -0.75 4.36 3.63 1dx4A1 GLN 415 HB2 -0.70 -0.03 0.16 -0.04 2.15 1.53 1dx4A1 GLN 415 HB3 -0.69 0.13 0.19 -0.04 2.02 1.61 1dx4A1 GLN 415 HG2 -2.17 -0.05 -0.01 -0.04 2.40 0.12 1dx4A1 GLN 415 HG3 -1.20 -0.00 -0.08 -0.04 2.39 1.07 1dx4A1 GLN 415 HE21 -0.29 -0.02 0.03 -0.04 6.97 6.66 1dx4A1 GLN 415 HE22 -0.57 0.01 0.04 -0.04 7.69 7.13 1dx4A1 TYR 416 H -0.00 0.36 -0.65 -0.55 8.29 7.45 1dx4A1 TYR 416 HA -0.16 0.17 0.95 -0.75 4.56 4.76 1dx4A1 TYR 416 HB2 0.04 0.08 -0.01 -0.04 3.06 3.12 1dx4A1 TYR 416 HB3 0.09 -0.12 0.12 -0.04 2.98 3.03 1dx4A1 TYR 416 HD2 -0.07 0.12 -0.00 -0.04 7.15 7.15 1dx4A1 TYR 416 HE2 -0.00 -0.07 -0.11 -0.04 6.85 6.62 1dx4A1 THR 417 H -0.45 0.46 -0.13 -0.55 8.28 7.62 1dx4A1 THR 417 HA -0.62 0.04 0.79 -0.75 4.39 3.85 1dx4A1 THR 417 HB -0.89 -0.08 0.01 -0.04 4.32 3.32 1dx4A1 THR 417 HG23 -0.16 0.11 0.01 -0.04 1.22 1.14 1dx4A1 SER 418 H -0.65 0.13 0.12 -0.55 8.46 7.50 1dx4A1 SER 418 HA -0.47 0.19 0.93 -0.75 4.49 4.38 1dx4A1 SER 418 HB2 -0.15 0.04 -0.08 -0.04 3.95 3.71 1dx4A1 SER 418 HB3 -0.21 0.05 -0.13 -0.04 3.93 3.61 1dx4A1 TRP 419 H 0.06 0.00 0.12 -0.55 7.97 7.60 1dx4A1 TRP 419 HA -0.06 0.20 0.81 -0.75 4.62 4.81 1dx4A1 TRP 419 HB2 -0.07 -0.05 0.07 -0.04 3.23 3.15 1dx4A1 TRP 419 HB3 -0.05 -0.00 -0.03 -0.04 3.23 3.11 1dx4A1 TRP 419 HD1 -0.04 -0.02 -0.03 -0.04 7.22 7.09 1dx4A1 TRP 419 HE1 -0.02 -0.02 -0.08 -0.04 10.20 10.04 1dx4A1 TRP 419 HE3 -0.13 -0.08 -0.00 -0.04 7.59 7.34 1dx4A1 TRP 419 HZ2 -0.20 -0.02 -0.06 -0.04 7.44 7.12 1dx4A1 TRP 419 HZ3 -0.29 0.03 -0.00 -0.04 7.13 6.83 1dx4A1 TRP 419 HH2 -0.97 0.06 -0.03 -0.04 7.19 6.21 1dx4A1 GLU 420 H 0.19 -0.02 0.12 -0.55 8.60 8.33 1dx4A1 GLU 420 HA 0.08 0.02 0.43 -0.75 4.29 4.07 1dx4A1 GLU 420 HB2 0.06 -0.02 0.17 -0.04 2.09 2.26 1dx4A1 GLU 420 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 1dx4A1 GLU 420 HG2 0.13 -0.05 0.10 -0.04 2.34 2.48 1dx4A1 GLU 420 HG3 0.06 0.03 0.05 -0.04 2.34 2.44 1dx4A1 GLY 421 H 0.04 0.12 0.25 -0.55 8.43 8.30 1dx4A1 GLY 421 HA2 0.02 -0.02 0.33 -0.51 4.01 3.82 1dx4A1 GLY 421 HA3 0.02 0.08 0.74 -0.51 4.01 4.33 1dx4A1 ASN 422 H -0.01 0.09 0.11 -0.55 8.53 8.17 1dx4A1 ASN 422 HA -0.03 0.25 0.82 -0.75 4.76 5.05 1dx4A1 ASN 422 HB2 -0.07 -0.01 -0.06 -0.04 2.88 2.70 1dx4A1 ASN 422 HB3 -0.08 -0.04 0.07 -0.04 2.79 2.71 1dx4A1 ASN 422 HD21 -0.04 0.01 -0.03 -0.04 7.03 6.94 1dx4A1 ASN 422 HD22 -0.07 0.01 -0.02 -0.04 7.74 7.62 1dx4A1 PRO 423 HA -0.09 0.16 0.58 -0.51 4.44 4.58 1dx4A1 PRO 423 HB2 -0.05 -0.33 0.24 -0.04 2.28 2.09 1dx4A1 PRO 423 HB3 -0.06 0.12 0.11 -0.04 2.02 2.14 1dx4A1 PRO 423 HG2 -0.04 0.03 0.11 -0.04 2.03 2.09 1dx4A1 PRO 423 HG3 -0.07 0.11 0.06 -0.04 2.03 2.09 1dx4A1 PRO 423 HD2 -0.04 0.14 0.19 -0.04 3.68 3.93 1dx4A1 PRO 423 HD3 -0.05 0.32 -0.25 -0.04 3.65 3.62 1dx4A1 GLY 424 H -0.07 0.22 0.08 -0.55 8.43 8.12 1dx4A1 GLY 424 HA2 0.03 -0.22 0.51 -0.51 4.01 3.81 1dx4A1 GLY 424 HA3 -0.11 0.12 0.36 -0.51 4.01 3.86 1dx4A1 TYR 425 H 0.16 -0.01 0.34 -0.55 8.29 8.23 1dx4A1 TYR 425 HA -0.01 0.02 0.33 -0.75 4.56 4.14 1dx4A1 TYR 425 HB2 0.01 0.09 0.09 -0.04 3.06 3.21 1dx4A1 TYR 425 HB3 0.03 -0.02 0.03 -0.04 2.98 2.98 1dx4A1 TYR 425 HD2 0.00 -0.08 -0.43 -0.04 7.15 6.60 1dx4A1 TYR 425 HE2 0.01 -0.02 -0.17 -0.04 6.85 6.63 1dx4A1 GLN 426 H 0.07 0.51 -0.09 -0.55 8.47 8.43 1dx4A1 GLN 426 HA 0.07 0.06 0.66 -0.75 4.36 4.40 1dx4A1 GLN 426 HB2 0.01 0.16 0.13 -0.04 2.15 2.40 1dx4A1 GLN 426 HB3 -0.06 -0.00 0.07 -0.04 2.02 1.99 1dx4A1 GLN 426 HG2 -0.02 0.13 -0.00 -0.04 2.40 2.46 1dx4A1 GLN 426 HG3 -0.02 -0.07 0.03 -0.04 2.39 2.29 1dx4A1 GLN 426 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.96 1dx4A1 GLN 426 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 1dx4A1 ASN 427 H -0.01 0.46 0.12 -0.55 8.53 8.55 1dx4A1 ASN 427 HA -0.13 0.16 0.46 -0.75 4.76 4.50 1dx4A1 ASN 427 HB2 0.02 -0.11 0.08 -0.04 2.88 2.83 1dx4A1 ASN 427 HB3 0.11 0.01 -0.04 -0.04 2.79 2.83 1dx4A1 ASN 427 HD21 -0.14 -0.05 -0.01 -0.04 7.03 6.79 1dx4A1 ASN 427 HD22 -0.04 0.40 0.01 -0.04 7.74 8.08 1dx4A1 GLN 428 H 0.08 -0.01 -0.29 -0.55 8.47 7.70 1dx4A1 GLN 428 HA 0.04 0.09 0.39 -0.75 4.36 4.12 1dx4A1 GLN 428 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 1dx4A1 GLN 428 HB3 0.00 0.09 0.12 -0.04 2.02 2.20 1dx4A1 GLN 428 HG2 -0.08 0.03 -0.24 -0.04 2.40 2.07 1dx4A1 GLN 428 HG3 -0.67 0.02 -0.02 -0.04 2.39 1.68 1dx4A1 GLN 428 HE21 -1.24 0.02 0.07 -0.04 6.97 5.78 1dx4A1 GLN 428 HE22 -1.40 0.06 -0.05 -0.04 7.69 6.26 1dx4A1 GLN 429 H 0.09 0.36 -0.15 -0.55 8.47 8.22 1dx4A1 GLN 429 HA 0.16 0.02 0.42 -0.75 4.36 4.20 1dx4A1 GLN 429 HB2 0.10 0.13 0.30 -0.04 2.15 2.63 1dx4A1 GLN 429 HB3 0.10 0.02 0.01 -0.04 2.02 2.10 1dx4A1 GLN 429 HG2 0.11 -0.00 0.05 -0.04 2.40 2.52 1dx4A1 GLN 429 HG3 0.11 -0.03 0.06 -0.04 2.39 2.49 1dx4A1 GLN 429 HE21 0.29 0.36 0.15 -0.04 6.97 7.73 1dx4A1 GLN 429 HE22 0.12 -0.07 0.06 -0.04 7.69 7.76 1dx4A1 GLN 430 H 0.09 0.54 -0.24 -0.55 8.47 8.31 1dx4A1 GLN 430 HA 0.20 -0.01 0.44 -0.75 4.36 4.24 1dx4A1 GLN 430 HB2 0.08 0.06 0.21 -0.04 2.15 2.46 1dx4A1 GLN 430 HB3 0.22 0.19 0.06 -0.04 2.02 2.45 1dx4A1 GLN 430 HG2 0.00 0.01 0.00 -0.04 2.40 2.38 1dx4A1 GLN 430 HG3 -0.12 -0.04 -0.18 -0.04 2.39 2.00 1dx4A1 GLN 430 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1dx4A1 GLN 430 HE22 0.06 -0.07 -0.07 -0.04 7.69 7.56 1dx4A1 ILE 431 H 0.15 0.45 -0.12 -0.55 8.25 8.18 1dx4A1 ILE 431 HA 0.09 0.08 0.47 -0.75 4.18 4.06 1dx4A1 ILE 431 HB 0.03 0.05 0.10 -0.04 1.89 2.03 1dx4A1 ILE 431 HG12 -0.02 0.01 0.04 -0.04 1.49 1.48 1dx4A1 ILE 431 HG13 0.30 0.25 0.12 -0.04 1.21 1.85 1dx4A1 ILE 431 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1dx4A1 ILE 431 HD13 0.01 -0.04 -0.00 -0.04 0.88 0.80 1dx4A1 GLY 432 H 0.10 0.46 -0.32 -0.55 8.43 8.13 1dx4A1 GLY 432 HA2 0.07 -0.01 0.32 -0.51 4.01 3.89 1dx4A1 GLY 432 HA3 0.10 0.08 0.25 -0.51 4.01 3.93 1dx4A1 ARG 433 H 0.16 0.59 -0.06 -0.55 8.46 8.59 1dx4A1 ARG 433 HA 0.20 -0.08 0.45 -0.75 4.34 4.15 1dx4A1 ARG 433 HB2 0.36 0.19 0.19 -0.04 1.90 2.61 1dx4A1 ARG 433 HB3 0.41 -0.03 0.02 -0.04 1.80 2.17 1dx4A1 ARG 433 HG2 0.18 -0.06 0.07 -0.04 1.67 1.82 1dx4A1 ARG 433 HG3 0.16 0.16 0.09 -0.04 1.67 2.04 1dx4A1 ARG 433 HD2 0.17 0.02 -0.05 -0.04 3.22 3.32 1dx4A1 ARG 433 HD3 0.18 0.01 0.01 -0.04 3.22 3.39 1dx4A1 ALA 434 H -0.04 0.58 -0.18 -0.55 8.40 8.22 1dx4A1 ALA 434 HA -0.16 0.01 0.36 -0.75 4.34 3.80 1dx4A1 ALA 434 HB3 -0.51 0.05 0.06 -0.04 1.41 0.97 1dx4A1 VAL 435 H 0.15 0.40 -0.40 -0.55 8.24 7.84 1dx4A1 VAL 435 HA 0.39 0.11 0.43 -0.75 4.13 4.30 1dx4A1 VAL 435 HB 0.15 0.01 0.21 -0.04 2.12 2.44 1dx4A1 VAL 435 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.89 1dx4A1 VAL 435 HG23 0.09 0.11 0.02 -0.04 0.95 1.13 1dx4A1 GLY 436 H 0.20 0.49 0.10 -0.55 8.43 8.68 1dx4A1 GLY 436 HA2 0.45 0.03 0.37 -0.51 4.01 4.35 1dx4A1 GLY 436 HA3 0.23 -0.14 0.40 -0.51 4.01 4.00 1dx4A1 ASP 437 H 0.20 0.78 -0.09 -0.55 8.40 8.74 1dx4A1 ASP 437 HA 0.14 -0.15 0.41 -0.75 4.63 4.28 1dx4A1 ASP 437 HB2 0.36 0.12 0.12 -0.04 2.71 3.26 1dx4A1 ASP 437 HB3 0.37 0.00 -0.05 -0.04 2.70 2.98 1dx4A1 HIS 438 H -0.22 0.54 -0.17 -0.55 8.41 8.02 1dx4A1 HIS 438 HA -1.36 0.03 0.48 -0.75 4.63 3.02 1dx4A1 HIS 438 HB2 -2.08 -0.03 0.12 -0.04 3.26 1.24 1dx4A1 HIS 438 HB3 -0.55 0.13 0.23 -0.04 3.20 2.97 1dx4A1 HIS 438 HD2 -0.66 -0.03 0.04 -0.04 6.97 6.27 1dx4A1 HIS 438 HE1 -0.46 0.03 -0.02 -0.04 7.75 7.25 1dx4A1 PHE 439 H 0.00 0.62 0.03 -0.55 8.34 8.44 1dx4A1 PHE 439 HA -0.48 0.16 0.63 -0.75 4.62 4.18 1dx4A1 PHE 439 HB2 -0.24 0.00 0.05 -0.04 3.15 2.92 1dx4A1 PHE 439 HB3 -0.55 -0.09 0.10 -0.04 3.06 2.49 1dx4A1 PHE 439 HD2 -0.07 0.08 0.14 -0.04 7.28 7.38 1dx4A1 PHE 439 HE2 -0.13 0.02 0.00 -0.04 7.38 7.23 1dx4A1 PHE 439 HZ -0.13 0.10 0.00 -0.04 7.32 7.25 1dx4A1 PHE 440 H 0.17 0.53 -0.17 -0.55 8.34 8.32 1dx4A1 PHE 440 HA 0.26 0.19 1.01 -0.75 4.62 5.32 1dx4A1 PHE 440 HB2 0.18 -0.06 0.23 -0.04 3.15 3.45 1dx4A1 PHE 440 HB3 0.22 -0.08 0.04 -0.04 3.06 3.20 1dx4A1 PHE 440 HD2 0.27 0.01 -0.06 -0.04 7.28 7.46 1dx4A1 PHE 440 HE2 -0.49 -0.03 -0.01 -0.04 7.38 6.81 1dx4A1 PHE 440 HZ -1.19 -0.04 0.02 -0.04 7.32 6.07 1dx4A1 THR 441 H 0.31 0.24 0.14 -0.55 8.28 8.43 1dx4A1 THR 441 HA 0.22 -0.02 0.36 -0.75 4.39 4.19 1dx4A1 THR 441 HB 0.19 0.02 0.10 -0.04 4.32 4.58 1dx4A1 THR 441 HG23 0.17 0.01 -0.12 -0.04 1.22 1.24 1dx4A1 CYS 442 H 0.06 0.46 0.05 -0.55 8.50 8.53 1dx4A1 CYS 442 HA 0.13 -0.01 0.45 -0.75 4.58 4.39 1dx4A1 CYS 442 HB2 -0.10 0.36 0.15 -0.04 2.97 3.34 1dx4A1 CYS 442 HB3 0.15 -0.05 0.02 -0.04 2.97 3.05 1dx4A1 PRO 443 HA -0.01 0.07 0.32 -0.51 4.44 4.31 1dx4A1 PRO 443 HB2 -0.05 0.00 -0.06 -0.04 2.28 2.13 1dx4A1 PRO 443 HB3 -0.15 0.01 -0.09 -0.04 2.02 1.74 1dx4A1 PRO 443 HG2 -0.19 0.01 -0.34 -0.04 2.03 1.47 1dx4A1 PRO 443 HG3 -0.23 0.14 0.03 -0.04 2.03 1.94 1dx4A1 PRO 443 HD2 0.03 -0.05 -0.79 -0.04 3.68 2.83 1dx4A1 PRO 443 HD3 -0.13 0.31 -0.01 -0.04 3.65 3.77 1dx4A1 THR 444 H 0.10 0.58 -0.23 -0.55 8.28 8.19 1dx4A1 THR 444 HA 0.10 0.01 0.36 -0.75 4.39 4.11 1dx4A1 THR 444 HB 0.05 -0.03 -0.03 -0.04 4.32 4.27 1dx4A1 THR 444 HG23 0.16 0.14 -0.06 -0.04 1.22 1.41 1dx4A1 ASN 445 H 0.15 0.43 -0.26 -0.55 8.53 8.30 1dx4A1 ASN 445 HA 0.17 0.02 0.38 -0.75 4.76 4.58 1dx4A1 ASN 445 HB2 0.11 0.07 0.09 -0.04 2.88 3.11 1dx4A1 ASN 445 HB3 0.12 0.12 0.14 -0.04 2.79 3.13 1dx4A1 ASN 445 HD21 -0.03 0.03 -0.11 -0.04 7.03 6.88 1dx4A1 ASN 445 HD22 -0.40 -0.03 -0.07 -0.04 7.74 7.20 1dx4A1 GLU 446 H 0.12 0.70 -0.08 -0.55 8.60 8.80 1dx4A1 GLU 446 HA 0.13 0.02 0.33 -0.75 4.29 4.02 1dx4A1 GLU 446 HB2 0.10 0.06 0.09 -0.04 2.09 2.30 1dx4A1 GLU 446 HB3 0.09 0.08 0.07 -0.04 1.99 2.19 1dx4A1 GLU 446 HG2 0.09 -0.05 -0.11 -0.04 2.34 2.24 1dx4A1 GLU 446 HG3 0.09 0.01 0.03 -0.04 2.34 2.43 1dx4A1 TYR 447 H 0.21 0.43 -0.27 -0.55 8.29 8.11 1dx4A1 TYR 447 HA 0.02 0.04 0.43 -0.75 4.56 4.30 1dx4A1 TYR 447 HB2 -0.01 0.03 0.07 -0.04 3.06 3.10 1dx4A1 TYR 447 HB3 0.01 0.07 -0.00 -0.04 2.98 3.02 1dx4A1 TYR 447 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.06 1dx4A1 TYR 447 HE2 -0.03 0.06 -0.01 -0.04 6.85 6.83 1dx4A1 ALA 448 H 0.15 0.44 -0.39 -0.55 8.40 8.06 1dx4A1 ALA 448 HA 0.02 0.02 0.35 -0.75 4.34 3.97 1dx4A1 ALA 448 HB3 -0.09 0.05 0.05 -0.04 1.41 1.38 1dx4A1 GLN 449 H 0.26 0.57 -0.14 -0.55 8.47 8.60 1dx4A1 GLN 449 HA 0.24 -0.05 0.30 -0.75 4.36 4.09 1dx4A1 GLN 449 HB2 0.13 0.16 0.12 -0.04 2.15 2.53 1dx4A1 GLN 449 HB3 0.07 -0.07 -0.02 -0.04 2.02 1.96 1dx4A1 GLN 449 HG2 0.06 -0.08 -0.15 -0.04 2.40 2.20 1dx4A1 GLN 449 HG3 0.37 0.13 -0.06 -0.04 2.39 2.78 1dx4A1 GLN 449 HE21 0.10 -0.01 -0.09 -0.04 6.97 6.93 1dx4A1 GLN 449 HE22 0.18 -0.02 -0.18 -0.04 7.69 7.63 1dx4A1 ALA 450 H 0.05 0.57 -0.13 -0.55 8.40 8.35 1dx4A1 ALA 450 HA -0.01 -0.00 0.39 -0.75 4.34 3.97 1dx4A1 ALA 450 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1dx4A1 LEU 451 H -0.20 0.77 -0.17 -0.55 8.37 8.23 1dx4A1 LEU 451 HA -0.22 0.00 0.38 -0.75 4.35 3.76 1dx4A1 LEU 451 HB2 -0.21 0.19 0.19 -0.04 1.64 1.77 1dx4A1 LEU 451 HB3 -0.10 0.01 -0.10 -0.04 1.64 1.41 1dx4A1 LEU 451 HG -0.18 0.01 -0.07 -0.04 1.64 1.36 1dx4A1 LEU 451 HD13 -0.65 -0.01 -0.04 -0.04 0.93 0.19 1dx4A1 LEU 451 HD23 -0.33 -0.01 -0.13 -0.04 0.89 0.38 1dx4A1 ALA 452 H 0.03 0.54 -0.10 -0.55 8.40 8.32 1dx4A1 ALA 452 HA 0.02 0.25 0.45 -0.75 4.34 4.30 1dx4A1 ALA 452 HB3 0.07 -0.00 0.22 -0.04 1.41 1.66 1dx4A1 GLU 453 H -0.01 0.51 -0.16 -0.55 8.60 8.40 1dx4A1 GLU 453 HA -0.02 -0.04 0.43 -0.75 4.29 3.90 1dx4A1 GLU 453 HB2 -0.02 0.18 0.15 -0.04 2.09 2.35 1dx4A1 GLU 453 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 1dx4A1 GLU 453 HG2 -0.00 0.12 0.11 -0.04 2.34 2.52 1dx4A1 GLU 453 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 1dx4A1 ARG 454 H -0.05 0.41 -0.31 -0.55 8.46 7.96 1dx4A1 ARG 454 HA -0.04 0.08 0.58 -0.75 4.34 4.21 1dx4A1 ARG 454 HB2 -0.10 0.05 0.15 -0.04 1.90 1.96 1dx4A1 ARG 454 HB3 -0.08 0.01 0.25 -0.04 1.80 1.93 1dx4A1 ARG 454 HG2 -0.06 0.09 0.02 -0.04 1.67 1.68 1dx4A1 ARG 454 HG3 -0.08 -0.15 -0.02 -0.04 1.67 1.38 1dx4A1 ARG 454 HD2 -0.05 0.26 0.08 -0.04 3.22 3.47 1dx4A1 ARG 454 HD3 -0.04 -0.04 -0.05 -0.04 3.22 3.05 1dx4A1 GLY 455 H -0.02 0.47 -0.68 -0.55 8.43 7.66 1dx4A1 GLY 455 HA2 -0.00 0.00 0.27 -0.51 4.01 3.77 1dx4A1 GLY 455 HA3 -0.01 -0.02 0.53 -0.51 4.01 4.00 1dx4A1 ALA 456 H -0.02 0.26 -0.13 -0.55 8.40 7.95 1dx4A1 ALA 456 HA 0.06 0.43 0.58 -0.75 4.34 4.66 1dx4A1 ALA 456 HB3 0.02 -0.07 -0.09 -0.04 1.41 1.23 1dx4A1 SER 457 H 0.09 0.80 0.38 -0.55 8.46 9.18 1dx4A1 SER 457 HA 0.03 0.02 0.78 -0.75 4.49 4.57 1dx4A1 SER 457 HB2 0.07 0.02 0.18 -0.04 3.95 4.17 1dx4A1 SER 457 HB3 0.11 0.10 0.38 -0.04 3.93 4.48 1dx4A1 VAL 458 H 0.02 0.25 0.22 -0.55 8.24 8.17 1dx4A1 VAL 458 HA 0.07 0.32 1.07 -0.75 4.13 4.84 1dx4A1 VAL 458 HB 0.16 0.15 0.19 -0.04 2.12 2.57 1dx4A1 VAL 458 HG13 0.09 -0.05 -0.20 -0.04 0.97 0.77 1dx4A1 VAL 458 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 1dx4A1 HIS 459 H 0.07 0.68 0.44 -0.55 8.41 9.05 1dx4A1 HIS 459 HA 0.11 0.13 0.98 -0.75 4.63 5.10 1dx4A1 HIS 459 HB2 -0.33 0.05 0.21 -0.04 3.26 3.16 1dx4A1 HIS 459 HB3 -0.73 -0.06 0.02 -0.04 3.20 2.39 1dx4A1 HIS 459 HD2 -0.93 0.06 -0.11 -0.04 6.97 5.95 1dx4A1 HIS 459 HE1 -0.05 0.04 -0.02 -0.04 7.75 7.67 1dx4A1 TYR 460 H 0.62 0.28 0.22 -0.55 8.29 8.86 1dx4A1 TYR 460 HA 0.07 0.49 1.08 -0.75 4.56 5.45 1dx4A1 TYR 460 HB2 -0.28 -0.01 -0.02 -0.04 3.06 2.72 1dx4A1 TYR 460 HB3 0.21 0.06 0.08 -0.04 2.98 3.30 1dx4A1 TYR 460 HD2 -0.42 -0.01 -0.16 -0.04 7.15 6.52 1dx4A1 TYR 460 HE2 -0.25 -0.02 -0.13 -0.04 6.85 6.41 1dx4A1 TYR 461 H -0.36 0.38 0.50 -0.55 8.29 8.26 1dx4A1 TYR 461 HA 0.32 0.14 0.98 -0.75 4.56 5.25 1dx4A1 TYR 461 HB2 0.26 0.02 0.04 -0.04 3.06 3.34 1dx4A1 TYR 461 HB3 0.62 0.08 -0.17 -0.04 2.98 3.46 1dx4A1 TYR 461 HD2 0.40 0.05 -0.45 -0.04 7.15 7.11 1dx4A1 TYR 461 HE2 0.13 0.01 -0.30 -0.04 6.85 6.65 1dx4A1 TYR 462 H 0.47 0.86 0.36 -0.55 8.29 9.43 1dx4A1 TYR 462 HA 0.28 0.12 0.95 -0.75 4.56 5.15 1dx4A1 TYR 462 HB2 0.20 0.04 -0.20 -0.04 3.06 3.06 1dx4A1 TYR 462 HB3 0.28 -0.02 0.05 -0.04 2.98 3.24 1dx4A1 TYR 462 HD2 0.12 0.00 -0.06 -0.04 7.15 7.17 1dx4A1 TYR 462 HE2 0.08 -0.01 -0.14 -0.04 6.85 6.73 1dx4A1 PHE 463 H 0.22 0.68 0.34 -0.55 8.34 9.04 1dx4A1 PHE 463 HA 0.10 0.17 0.94 -0.75 4.62 5.08 1dx4A1 PHE 463 HB2 0.08 0.08 0.04 -0.04 3.15 3.30 1dx4A1 PHE 463 HB3 -0.02 -0.09 0.24 -0.04 3.06 3.15 1dx4A1 PHE 463 HD2 -0.17 -0.02 -0.04 -0.04 7.28 7.01 1dx4A1 PHE 463 HE2 -0.47 -0.00 -0.14 -0.04 7.38 6.73 1dx4A1 PHE 463 HZ -0.75 0.04 -0.10 -0.04 7.32 6.47 1dx4A1 THR 464 H -0.28 0.70 0.31 -0.55 8.28 8.45 1dx4A1 THR 464 HA -0.34 0.10 1.11 -0.75 4.39 4.51 1dx4A1 THR 464 HB -0.09 -0.03 0.20 -0.04 4.32 4.36 1dx4A1 THR 464 HG23 -0.05 0.01 -0.21 -0.04 1.22 0.93 1dx4A1 HIS 465 H -1.30 0.15 -0.06 -0.55 8.41 6.65 1dx4A1 HIS 465 HA -0.30 0.22 1.13 -0.75 4.63 4.92 1dx4A1 HIS 465 HB2 -0.37 -0.07 0.02 -0.04 3.26 2.80 1dx4A1 HIS 465 HB3 -0.78 0.03 0.03 -0.04 3.20 2.44 1dx4A1 HIS 465 HD2 -0.11 -0.05 -0.44 -0.04 6.97 6.33 1dx4A1 HIS 465 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 1dx4A1 ARG 466 H -0.51 0.21 0.12 -0.55 8.46 7.73 1dx4A1 ARG 466 HA -0.14 0.04 0.55 -0.75 4.34 4.04 1dx4A1 ARG 466 HB2 -0.16 -0.05 -0.04 -0.04 1.90 1.61 1dx4A1 ARG 466 HB3 -0.21 0.01 0.09 -0.04 1.80 1.64 1dx4A1 ARG 466 HG2 -0.05 0.14 -0.27 -0.04 1.67 1.46 1dx4A1 ARG 466 HG3 -0.05 0.04 -0.18 -0.04 1.67 1.44 1dx4A1 ARG 466 HD2 -0.06 -0.04 -0.06 -0.04 3.22 3.02 1dx4A1 ARG 466 HD3 -0.05 -0.01 -0.09 -0.04 3.22 3.02 1dx4A1 THR 467 H 0.11 0.14 0.15 -0.55 8.28 8.14 1dx4A1 THR 467 HA 0.41 0.02 0.37 -0.75 4.39 4.44 1dx4A1 THR 467 HB 0.21 -0.02 0.13 -0.04 4.32 4.60 1dx4A1 THR 467 HG23 0.28 -0.12 -0.05 -0.04 1.22 1.29 1dx4A1 SER 468 H 0.24 0.08 0.20 -0.55 8.46 8.44 1dx4A1 SER 468 HA 0.04 0.12 0.35 -0.75 4.49 4.25 1dx4A1 SER 468 HB2 0.05 0.07 0.08 -0.04 3.95 4.11 1dx4A1 SER 468 HB3 0.12 -0.05 0.17 -0.04 3.93 4.14 1dx4A1 THR 469 H 0.05 -0.06 -0.49 -0.55 8.28 7.23 1dx4A1 THR 469 HA -0.01 0.28 0.84 -0.75 4.39 4.75 1dx4A1 THR 469 HB -0.08 0.01 0.10 -0.04 4.32 4.31 1dx4A1 THR 469 HG23 -0.11 0.00 -0.10 -0.04 1.22 0.96 1dx4A1 SER 470 H 0.06 0.56 -0.19 -0.55 8.46 8.35 1dx4A1 SER 470 HA 0.11 -0.08 0.34 -0.75 4.49 4.11 1dx4A1 SER 470 HB2 0.10 -0.08 0.11 -0.04 3.95 4.05 1dx4A1 SER 470 HB3 0.07 0.11 0.04 -0.04 3.93 4.11 1dx4A1 LEU 471 H 0.07 0.04 0.18 -0.55 8.37 8.12 1dx4A1 LEU 471 HA 0.01 0.25 0.70 -0.75 4.35 4.56 1dx4A1 LEU 471 HB2 -0.06 -0.09 0.15 -0.04 1.64 1.61 1dx4A1 LEU 471 HB3 0.16 -0.08 0.24 -0.04 1.64 1.92 1dx4A1 LEU 471 HG -0.01 0.19 0.04 -0.04 1.64 1.82 1dx4A1 LEU 471 HD13 0.03 -0.03 0.05 -0.04 0.93 0.94 1dx4A1 LEU 471 HD23 -0.06 0.02 0.03 -0.04 0.89 0.84 1dx4A1 TRP 472 H 0.23 0.05 -0.38 -0.55 7.97 7.32 1dx4A1 TRP 472 HA 0.07 0.18 0.87 -0.75 4.62 4.98 1dx4A1 TRP 472 HB2 -0.12 0.01 -0.03 -0.04 3.23 3.04 1dx4A1 TRP 472 HB3 -0.17 0.01 0.08 -0.04 3.23 3.11 1dx4A1 TRP 472 HD1 -0.08 -0.07 -0.05 -0.04 7.22 6.98 1dx4A1 TRP 472 HE1 -0.14 0.08 -0.08 -0.04 10.20 10.02 1dx4A1 TRP 472 HE3 -0.15 0.05 0.06 -0.04 7.59 7.51 1dx4A1 TRP 472 HZ2 -0.28 0.09 -0.35 -0.04 7.44 6.86 1dx4A1 TRP 472 HZ3 -0.50 0.01 -0.04 -0.04 7.13 6.56 1dx4A1 TRP 472 HH2 -0.21 0.00 -0.10 -0.04 7.19 6.85 1dx4A1 GLY 473 H 0.31 0.42 0.29 -0.55 8.43 8.90 1dx4A1 GLY 473 HA2 0.20 0.12 0.50 -0.51 4.01 4.31 1dx4A1 GLY 473 HA3 0.34 0.04 0.26 -0.51 4.01 4.14 1dx4A1 GLU 474 H 0.15 0.24 0.20 -0.55 8.60 8.63 1dx4A1 GLU 474 HA 0.02 0.13 0.40 -0.75 4.29 4.08 1dx4A1 GLU 474 HB2 0.08 -0.01 0.15 -0.04 2.09 2.27 1dx4A1 GLU 474 HB3 0.05 -0.01 0.01 -0.04 1.99 2.01 1dx4A1 GLU 474 HG2 0.02 -0.00 0.05 -0.04 2.34 2.37 1dx4A1 GLU 474 HG3 0.05 0.08 0.07 -0.04 2.34 2.49 1dx4A1 TRP 475 H 0.37 0.09 -0.39 -0.55 7.97 7.50 1dx4A1 TRP 475 HA -0.03 0.11 0.40 -0.75 4.62 4.34 1dx4A1 TRP 475 HB2 -0.06 0.01 0.01 -0.04 3.23 3.15 1dx4A1 TRP 475 HB3 -0.08 -0.06 -0.01 -0.04 3.23 3.04 1dx4A1 TRP 475 HD1 0.03 -0.08 -0.42 -0.04 7.22 6.72 1dx4A1 TRP 475 HE1 0.13 0.18 -0.15 -0.04 10.20 10.32 1dx4A1 TRP 475 HE3 -0.09 -0.02 -0.24 -0.04 7.59 7.19 1dx4A1 TRP 475 HZ2 0.12 0.03 -0.17 -0.04 7.44 7.37 1dx4A1 TRP 475 HZ3 -0.28 -0.00 -0.13 -0.04 7.13 6.68 1dx4A1 TRP 475 HH2 -0.20 0.01 -0.14 -0.04 7.19 6.83 1dx4A1 MET 476 H -0.81 0.33 -0.44 -0.55 8.47 7.01 1dx4A1 MET 476 HA -0.85 0.01 0.36 -0.75 4.52 3.28 1dx4A1 MET 476 HB2 -0.50 0.21 -0.05 -0.04 2.15 1.77 1dx4A1 MET 476 HB3 -0.63 -0.10 -0.03 -0.04 2.03 1.23 1dx4A1 MET 476 HG2 -1.72 -0.03 -0.15 -0.04 2.63 0.69 1dx4A1 MET 476 HG3 -2.58 -0.04 -0.11 -0.04 2.56 -0.20 1dx4A1 MET 476 HE3 -0.50 -0.01 -0.10 -0.04 2.10 1.44 1dx4A1 GLY 477 H -0.17 0.28 -0.62 -0.55 8.43 7.37 1dx4A1 GLY 477 HA2 -0.09 0.07 0.21 -0.51 4.01 3.69 1dx4A1 GLY 477 HA3 -0.10 -0.01 0.21 -0.51 4.01 3.61 1dx4A1 VAL 478 H -0.10 0.12 0.04 -0.55 8.24 7.75 1dx4A1 VAL 478 HA -0.07 0.05 0.43 -0.75 4.13 3.78 1dx4A1 VAL 478 HB -0.11 -0.15 0.17 -0.04 2.12 1.99 1dx4A1 VAL 478 HG13 -0.08 0.04 -0.21 -0.04 0.97 0.67 1dx4A1 VAL 478 HG23 -0.21 -0.01 -0.39 -0.04 0.95 0.29 1dx4A1 LEU 479 H -0.09 0.18 0.16 -0.55 8.37 8.08 1dx4A1 LEU 479 HA -0.13 0.31 1.03 -0.75 4.35 4.81 1dx4A1 LEU 479 HB2 -0.35 -0.10 0.11 -0.04 1.64 1.25 1dx4A1 LEU 479 HB3 -0.31 0.21 -0.07 -0.04 1.64 1.42 1dx4A1 LEU 479 HG -0.35 0.01 -0.11 -0.04 1.64 1.14 1dx4A1 LEU 479 HD13 -0.99 -0.01 -0.04 -0.04 0.93 -0.16 1dx4A1 LEU 479 HD23 -0.18 -0.02 0.01 -0.04 0.89 0.67 1dx4A1 HIS 480 H -0.12 0.26 0.15 -0.55 8.41 8.15 1dx4A1 HIS 480 HA -0.23 -0.08 0.41 -0.75 4.63 3.97 1dx4A1 HIS 480 HB2 -0.36 0.12 0.28 -0.04 3.26 3.25 1dx4A1 HIS 480 HB3 -0.58 0.03 0.11 -0.04 3.20 2.72 1dx4A1 HIS 480 HD2 -0.42 0.01 -0.06 -0.04 6.97 6.45 1dx4A1 HIS 480 HE1 -1.00 0.15 0.14 -0.04 7.75 6.99 1dx4A1 GLY 481 H -0.30 0.05 0.17 -0.55 8.43 7.80 1dx4A1 GLY 481 HA2 -0.08 -0.02 0.36 -0.51 4.01 3.75 1dx4A1 GLY 481 HA3 -0.26 0.26 0.67 -0.51 4.01 4.17 1dx4A1 ASP 482 H -0.04 0.64 -0.07 -0.55 8.40 8.37 1dx4A1 ASP 482 HA 0.16 0.10 0.45 -0.75 4.63 4.58 1dx4A1 ASP 482 HB2 0.19 -0.01 0.06 -0.04 2.71 2.90 1dx4A1 ASP 482 HB3 0.33 -0.00 0.03 -0.04 2.70 3.02 1dx4A1 GLU 483 H -0.22 0.00 -0.22 -0.55 8.60 7.62 1dx4A1 GLU 483 HA -1.24 0.11 0.35 -0.75 4.29 2.76 1dx4A1 GLU 483 HB2 -1.33 0.08 -0.02 -0.04 2.09 0.78 1dx4A1 GLU 483 HB3 -0.79 -0.06 -0.01 -0.04 1.99 1.08 1dx4A1 GLU 483 HG2 -0.02 0.12 -0.46 -0.04 2.34 1.95 1dx4A1 GLU 483 HG3 0.06 0.07 -0.18 -0.04 2.34 2.25 1dx4A1 ILE 484 H 0.04 0.11 -0.47 -0.55 8.25 7.38 1dx4A1 ILE 484 HA 0.28 0.07 0.20 -0.75 4.18 3.98 1dx4A1 ILE 484 HB 0.31 0.14 0.08 -0.04 1.89 2.37 1dx4A1 ILE 484 HG12 0.52 0.05 -0.06 -0.04 1.49 1.96 1dx4A1 ILE 484 HG13 0.22 -0.21 0.01 -0.04 1.21 1.18 1dx4A1 ILE 484 HG23 0.37 0.04 -0.22 -0.04 0.93 1.07 1dx4A1 ILE 484 HD13 0.54 0.01 -0.01 -0.04 0.88 1.38 1dx4A1 GLU 485 H 0.10 0.20 -0.17 -0.55 8.60 8.18 1dx4A1 GLU 485 HA -0.03 0.16 0.33 -0.75 4.29 4.00 1dx4A1 GLU 485 HB2 -0.16 -0.03 0.00 -0.04 2.09 1.87 1dx4A1 GLU 485 HB3 -0.11 -0.00 -0.02 -0.04 1.99 1.82 1dx4A1 GLU 485 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 1dx4A1 GLU 485 HG3 0.11 0.05 0.08 -0.04 2.34 2.53 1dx4A1 TYR 486 H 0.12 0.18 -0.27 -0.55 8.29 7.77 1dx4A1 TYR 486 HA -0.21 -0.02 0.40 -0.75 4.56 3.98 1dx4A1 TYR 486 HB2 -0.63 0.11 0.06 -0.04 3.06 2.56 1dx4A1 TYR 486 HB3 -0.40 0.02 -0.10 -0.04 2.98 2.45 1dx4A1 TYR 486 HD2 -0.18 0.09 -0.06 -0.04 7.15 6.96 1dx4A1 TYR 486 HE2 0.03 -0.00 0.01 -0.04 6.85 6.84 1dx4A1 PHE 487 H -0.13 0.46 -0.14 -0.55 8.34 7.98 1dx4A1 PHE 487 HA -0.20 0.10 0.19 -0.75 4.62 3.96 1dx4A1 PHE 487 HB2 -0.10 0.02 -0.00 -0.04 3.15 3.03 1dx4A1 PHE 487 HB3 -0.21 0.05 -0.09 -0.04 3.06 2.77 1dx4A1 PHE 487 HD2 -0.18 0.09 -0.19 -0.04 7.28 6.96 1dx4A1 PHE 487 HE2 -0.42 -0.05 -0.12 -0.04 7.38 6.74 1dx4A1 PHE 487 HZ -1.01 -0.03 -0.16 -0.04 7.32 6.07 1dx4A1 PHE 488 H 0.15 0.38 -0.35 -0.55 8.34 7.97 1dx4A1 PHE 488 HA -0.12 0.13 0.54 -0.75 4.62 4.41 1dx4A1 PHE 488 HB2 -0.16 0.03 0.08 -0.04 3.15 3.06 1dx4A1 PHE 488 HB3 -0.20 -0.02 0.01 -0.04 3.06 2.81 1dx4A1 PHE 488 HD2 -0.27 0.05 -0.14 -0.04 7.28 6.88 1dx4A1 PHE 488 HE2 -1.15 -0.06 -0.15 -0.04 7.38 5.97 1dx4A1 PHE 488 HZ -2.64 -0.05 -0.12 -0.04 7.32 4.47 1dx4A1 GLY 489 H -0.05 0.26 -0.60 -0.55 8.43 7.49 1dx4A1 GLY 489 HA2 -0.12 0.08 0.25 -0.51 4.01 3.71 1dx4A1 GLY 489 HA3 -0.08 0.08 0.29 -0.51 4.01 3.79 1dx4A1 GLN 490 H -0.14 0.51 -0.11 -0.55 8.47 8.19 1dx4A1 GLN 490 HA -0.10 0.08 0.37 -0.75 4.36 3.95 1dx4A1 GLN 490 HB2 -0.15 -0.08 -0.08 -0.04 2.15 1.80 1dx4A1 GLN 490 HB3 -0.07 -0.05 0.02 -0.04 2.02 1.88 1dx4A1 GLN 490 HG2 -0.06 0.21 0.03 -0.04 2.40 2.53 1dx4A1 GLN 490 HG3 -0.14 -0.09 0.03 -0.04 2.39 2.15 1dx4A1 GLN 490 HE21 -0.25 0.05 -0.04 -0.04 6.97 6.68 1dx4A1 GLN 490 HE22 -0.29 -0.05 -0.00 -0.04 7.69 7.30 1dx4A1 PRO 491 HA -0.81 0.14 0.36 -0.51 4.44 3.62 1dx4A1 PRO 491 HB2 -0.46 0.05 -0.06 -0.04 2.28 1.77 1dx4A1 PRO 491 HB3 -0.98 -0.05 -0.16 -0.04 2.02 0.79 1dx4A1 PRO 491 HG2 -1.19 0.00 -0.04 -0.04 2.03 0.76 1dx4A1 PRO 491 HG3 -1.65 -0.01 -0.15 -0.04 2.03 0.18 1dx4A1 PRO 491 HD2 -0.39 0.15 -0.11 -0.04 3.68 3.28 1dx4A1 PRO 491 HD3 -0.50 0.05 -0.21 -0.04 3.65 2.96 1dx4A1 LEU 492 H -0.17 0.43 -0.67 -0.55 8.37 7.41 1dx4A1 LEU 492 HA -0.08 0.09 0.50 -0.75 4.35 4.10 1dx4A1 LEU 492 HB2 -0.07 0.15 0.00 -0.04 1.64 1.68 1dx4A1 LEU 492 HB3 -0.05 -0.07 0.07 -0.04 1.64 1.55 1dx4A1 LEU 492 HG -0.10 0.00 -0.11 -0.04 1.64 1.39 1dx4A1 LEU 492 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 1dx4A1 LEU 492 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 1dx4A1 ASN 493 H -0.07 0.46 -0.43 -0.55 8.53 7.95 1dx4A1 ASN 493 HA -0.02 0.00 0.56 -0.75 4.76 4.55 1dx4A1 ASN 493 HB2 -0.03 0.03 0.14 -0.04 2.88 2.98 1dx4A1 ASN 493 HB3 0.02 0.08 0.23 -0.04 2.79 3.07 1dx4A1 ASN 493 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.94 1dx4A1 ASN 493 HD22 -0.04 0.05 0.01 -0.04 7.74 7.72 1dx4A1 ASN 494 H -0.01 0.21 0.20 -0.55 8.53 8.40 1dx4A1 ASN 494 HA 0.02 0.17 0.29 -0.75 4.76 4.48 1dx4A1 ASN 494 HB2 -0.00 -0.06 0.11 -0.04 2.88 2.88 1dx4A1 ASN 494 HB3 0.00 -0.01 0.01 -0.04 2.79 2.75 1dx4A1 ASN 494 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1dx4A1 ASN 494 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1dx4A1 SER 495 H -0.00 0.00 -0.34 -0.55 8.46 7.57 1dx4A1 SER 495 HA -0.01 0.07 0.42 -0.75 4.49 4.21 1dx4A1 SER 495 HB2 -0.02 -0.02 -0.02 -0.04 3.95 3.86 1dx4A1 SER 495 HB3 -0.03 0.00 0.02 -0.04 3.93 3.88 1dx4A1 LEU 496 H 0.01 0.31 -0.33 -0.55 8.37 7.82 1dx4A1 LEU 496 HA -0.07 0.02 0.63 -0.75 4.35 4.18 1dx4A1 LEU 496 HB2 0.13 0.24 0.07 -0.04 1.64 2.04 1dx4A1 LEU 496 HB3 -0.07 -0.05 -0.11 -0.04 1.64 1.37 1dx4A1 LEU 496 HG -0.02 -0.09 -0.07 -0.04 1.64 1.42 1dx4A1 LEU 496 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1dx4A1 LEU 496 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.70 1dx4A1 GLN 497 H -0.16 0.07 0.11 -0.55 8.47 7.94 1dx4A1 GLN 497 HA -0.05 0.13 0.44 -0.75 4.36 4.12 1dx4A1 GLN 497 HB2 -0.10 0.05 0.10 -0.04 2.15 2.17 1dx4A1 GLN 497 HB3 -0.18 -0.06 0.14 -0.04 2.02 1.88 1dx4A1 GLN 497 HG2 -0.07 -0.05 -0.24 -0.04 2.40 2.01 1dx4A1 GLN 497 HG3 -0.05 0.04 -0.03 -0.04 2.39 2.32 1dx4A1 GLN 497 HE21 -0.04 0.01 -0.06 -0.04 6.97 6.85 1dx4A1 GLN 497 HE22 -0.04 -0.05 -0.12 -0.04 7.69 7.44 1dx4A1 TYR 498 H 0.06 0.39 0.22 -0.55 8.29 8.42 1dx4A1 TYR 498 HA 0.01 -0.02 0.62 -0.75 4.56 4.41 1dx4A1 TYR 498 HB2 -0.04 0.20 -0.10 -0.04 3.06 3.08 1dx4A1 TYR 498 HB3 -0.02 -0.10 -0.08 -0.04 2.98 2.74 1dx4A1 TYR 498 HD2 -0.04 0.05 -0.16 -0.04 7.15 6.96 1dx4A1 TYR 498 HE2 -0.13 -0.02 -0.18 -0.04 6.85 6.48 1dx4A1 ARG 499 H 0.19 0.01 0.14 -0.55 8.46 8.24 1dx4A1 ARG 499 HA 0.06 0.24 0.55 -0.75 4.34 4.44 1dx4A1 ARG 499 HB2 0.11 -0.15 0.16 -0.04 1.90 1.98 1dx4A1 ARG 499 HB3 0.06 -0.00 0.13 -0.04 1.80 1.96 1dx4A1 ARG 499 HG2 0.06 0.12 0.05 -0.04 1.67 1.85 1dx4A1 ARG 499 HG3 0.09 -0.04 0.07 -0.04 1.67 1.76 1dx4A1 ARG 499 HD2 0.06 0.03 0.06 -0.04 3.22 3.32 1dx4A1 ARG 499 HD3 0.06 0.08 0.04 -0.04 3.22 3.35 1dx4A1 PRO 500 HA 0.02 0.18 0.41 -0.51 4.44 4.54 1dx4A1 PRO 500 HB2 0.02 -0.01 0.09 -0.04 2.28 2.33 1dx4A1 PRO 500 HB3 0.02 0.11 0.10 -0.04 2.02 2.20 1dx4A1 PRO 500 HG2 0.02 0.07 0.11 -0.04 2.03 2.19 1dx4A1 PRO 500 HG3 0.02 0.13 0.12 -0.04 2.03 2.26 1dx4A1 PRO 500 HD2 0.03 0.04 0.24 -0.04 3.68 3.96 1dx4A1 PRO 500 HD3 0.04 0.19 0.28 -0.04 3.65 4.12 1dx4A1 VAL 501 H 0.03 0.11 -0.18 -0.55 8.24 7.66 1dx4A1 VAL 501 HA 0.01 0.16 0.43 -0.75 4.13 3.97 1dx4A1 VAL 501 HB -0.00 0.07 0.06 -0.04 2.12 2.21 1dx4A1 VAL 501 HG13 0.02 0.02 0.05 -0.04 0.97 1.02 1dx4A1 VAL 501 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 1dx4A1 GLU 502 H 0.05 0.10 -0.30 -0.55 8.60 7.90 1dx4A1 GLU 502 HA -0.03 0.03 0.42 -0.75 4.29 3.96 1dx4A1 GLU 502 HB2 0.16 0.11 0.12 -0.04 2.09 2.44 1dx4A1 GLU 502 HB3 0.16 0.03 0.04 -0.04 1.99 2.18 1dx4A1 GLU 502 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 1dx4A1 GLU 502 HG3 0.13 -0.04 0.06 -0.04 2.34 2.44 1dx4A1 ARG 503 H -0.01 0.44 -0.34 -0.55 8.46 7.99 1dx4A1 ARG 503 HA -0.19 0.04 0.34 -0.75 4.34 3.77 1dx4A1 ARG 503 HB2 -0.02 0.10 0.06 -0.04 1.90 1.99 1dx4A1 ARG 503 HB3 -0.05 0.01 -0.06 -0.04 1.80 1.66 1dx4A1 ARG 503 HG2 -0.07 0.25 -0.02 -0.04 1.67 1.79 1dx4A1 ARG 503 HG3 0.03 -0.00 -0.21 -0.04 1.67 1.45 1dx4A1 ARG 503 HD2 0.01 -0.09 -0.06 -0.04 3.22 3.03 1dx4A1 ARG 503 HD3 -0.01 0.06 -0.06 -0.04 3.22 3.17 1dx4A1 GLU 504 H -0.02 0.27 -0.32 -0.55 8.60 7.99 1dx4A1 GLU 504 HA -0.01 0.10 0.42 -0.75 4.29 4.05 1dx4A1 GLU 504 HB2 -0.00 0.04 0.21 -0.04 2.09 2.30 1dx4A1 GLU 504 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 1dx4A1 GLU 504 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 1dx4A1 GLU 504 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 1dx4A1 LEU 505 H -0.02 0.45 -0.13 -0.55 8.37 8.13 1dx4A1 LEU 505 HA 0.02 0.07 0.36 -0.75 4.35 4.05 1dx4A1 LEU 505 HB2 -0.08 0.05 0.01 -0.04 1.64 1.59 1dx4A1 LEU 505 HB3 0.03 0.05 0.05 -0.04 1.64 1.73 1dx4A1 LEU 505 HG -0.13 -0.01 -0.23 -0.04 1.64 1.23 1dx4A1 LEU 505 HD13 0.08 0.03 -0.04 -0.04 0.93 0.95 1dx4A1 LEU 505 HD23 -0.31 -0.03 -0.28 -0.04 0.89 0.23 1dx4A1 GLY 506 H -0.01 0.50 -0.28 -0.55 8.43 8.10 1dx4A1 GLY 506 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.86 1dx4A1 GLY 506 HA3 -0.18 0.02 0.23 -0.51 4.01 3.57 1dx4A1 LYS 507 H -0.05 0.42 -0.46 -0.55 8.42 7.77 1dx4A1 LYS 507 HA -0.04 0.04 0.36 -0.75 4.32 3.92 1dx4A1 LYS 507 HB2 -0.03 0.04 0.10 -0.04 1.87 1.94 1dx4A1 LYS 507 HB3 -0.01 0.15 0.15 -0.04 1.79 2.05 1dx4A1 LYS 507 HG2 -0.00 -0.01 -0.13 -0.04 1.46 1.28 1dx4A1 LYS 507 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 1dx4A1 LYS 507 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 1dx4A1 LYS 507 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1dx4A1 LYS 507 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1dx4A1 LYS 507 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1dx4A1 ARG 508 H 0.01 0.41 -0.18 -0.55 8.46 8.15 1dx4A1 ARG 508 HA 0.07 0.08 0.49 -0.75 4.34 4.22 1dx4A1 ARG 508 HB2 0.08 0.02 0.19 -0.04 1.90 2.15 1dx4A1 ARG 508 HB3 0.24 -0.04 -0.06 -0.04 1.80 1.90 1dx4A1 ARG 508 HG2 0.10 0.01 -0.00 -0.04 1.67 1.74 1dx4A1 ARG 508 HG3 0.07 0.10 -0.01 -0.04 1.67 1.78 1dx4A1 ARG 508 HD2 0.26 0.00 -0.03 -0.04 3.22 3.40 1dx4A1 ARG 508 HD3 0.13 -0.01 -0.04 -0.04 3.22 3.26 1dx4A1 MET 509 H -0.11 0.76 0.02 -0.55 8.47 8.59 1dx4A1 MET 509 HA -0.22 0.01 0.36 -0.75 4.52 3.92 1dx4A1 MET 509 HB2 -0.27 0.12 -0.08 -0.04 2.15 1.88 1dx4A1 MET 509 HB3 -0.49 -0.06 -0.21 -0.04 2.03 1.22 1dx4A1 MET 509 HG2 -2.02 -0.01 -0.07 -0.04 2.63 0.48 1dx4A1 MET 509 HG3 -0.79 0.04 -0.05 -0.04 2.56 1.73 1dx4A1 MET 509 HE3 -1.73 -0.01 -0.09 -0.04 2.10 0.23 1dx4A1 LEU 510 H -0.04 0.48 -0.32 -0.55 8.37 7.94 1dx4A1 LEU 510 HA -0.03 0.19 0.46 -0.75 4.35 4.21 1dx4A1 LEU 510 HB2 -0.06 0.07 0.07 -0.04 1.64 1.68 1dx4A1 LEU 510 HB3 -0.05 0.07 0.06 -0.04 1.64 1.68 1dx4A1 LEU 510 HG -0.08 -0.06 -0.29 -0.04 1.64 1.17 1dx4A1 LEU 510 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1dx4A1 LEU 510 HD23 -0.13 0.04 -0.04 -0.04 0.89 0.72 1dx4A1 SER 511 H -0.00 0.33 -0.32 -0.55 8.46 7.92 1dx4A1 SER 511 HA -0.02 0.03 0.38 -0.75 4.49 4.12 1dx4A1 SER 511 HB2 0.05 0.08 0.16 -0.04 3.95 4.20 1dx4A1 SER 511 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 1dx4A1 ALA 512 H 0.08 0.37 -0.29 -0.55 8.40 8.02 1dx4A1 ALA 512 HA 0.10 0.22 0.44 -0.75 4.34 4.35 1dx4A1 ALA 512 HB3 0.32 -0.00 0.02 -0.04 1.41 1.71 1dx4A1 VAL 513 H -0.06 0.36 -0.36 -0.55 8.24 7.63 1dx4A1 VAL 513 HA -0.17 -0.03 0.31 -0.75 4.13 3.49 1dx4A1 VAL 513 HB -0.21 0.26 0.18 -0.04 2.12 2.31 1dx4A1 VAL 513 HG13 -0.46 -0.01 -0.20 -0.04 0.97 0.25 1dx4A1 VAL 513 HG23 -0.42 0.02 0.01 -0.04 0.95 0.52 1dx4A1 ILE 514 H -0.11 0.48 -0.06 -0.55 8.25 8.01 1dx4A1 ILE 514 HA -0.17 0.03 0.27 -0.75 4.18 3.55 1dx4A1 ILE 514 HB -0.07 0.00 0.07 -0.04 1.89 1.85 1dx4A1 ILE 514 HG12 -0.12 0.24 0.07 -0.04 1.49 1.64 1dx4A1 ILE 514 HG13 -0.09 -0.03 -0.05 -0.04 1.21 0.99 1dx4A1 ILE 514 HG23 -0.12 0.02 -0.08 -0.04 0.93 0.70 1dx4A1 ILE 514 HD13 -0.16 -0.01 -0.09 -0.04 0.88 0.57 1dx4A1 GLU 515 H -0.04 0.60 -0.17 -0.55 8.60 8.45 1dx4A1 GLU 515 HA -0.03 0.01 0.39 -0.75 4.29 3.90 1dx4A1 GLU 515 HB2 -0.00 0.18 0.14 -0.04 2.09 2.37 1dx4A1 GLU 515 HB3 -0.02 0.24 -0.12 -0.04 1.99 2.04 1dx4A1 GLU 515 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1dx4A1 GLU 515 HG3 0.01 -0.07 -0.11 -0.04 2.34 2.13 1dx4A1 PHE 516 H 0.06 0.51 -0.39 -0.55 8.34 7.97 1dx4A1 PHE 516 HA -0.14 -0.19 0.01 -0.75 4.62 3.54 1dx4A1 PHE 516 HB2 -0.19 -0.03 -0.06 -0.04 3.15 2.82 1dx4A1 PHE 516 HB3 -0.18 0.19 0.08 -0.04 3.06 3.11 1dx4A1 PHE 516 HD2 -0.17 -0.00 -0.34 -0.04 7.28 6.73 1dx4A1 PHE 516 HE2 -0.03 0.02 -0.38 -0.04 7.38 6.94 1dx4A1 PHE 516 HZ 0.00 0.22 -0.22 -0.04 7.32 7.28 1dx4A1 ALA 517 H -0.08 0.64 -0.14 -0.55 8.40 8.27 1dx4A1 ALA 517 HA -0.37 -0.00 0.29 -0.75 4.34 3.50 1dx4A1 ALA 517 HB3 -0.26 0.00 -0.03 -0.04 1.41 1.09 1dx4A1 LYS 518 H -0.14 0.32 -0.54 -0.55 8.42 7.52 1dx4A1 LYS 518 HA -0.01 0.11 0.66 -0.75 4.32 4.32 1dx4A1 LYS 518 HB2 -0.03 0.05 0.17 -0.04 1.87 2.02 1dx4A1 LYS 518 HB3 0.13 -0.10 0.02 -0.04 1.79 1.80 1dx4A1 LYS 518 HG2 -0.36 -0.04 0.03 -0.04 1.46 1.06 1dx4A1 LYS 518 HG3 -0.26 0.06 -0.02 -0.04 1.46 1.19 1dx4A1 LYS 518 HD2 -0.07 -0.05 -0.10 -0.04 1.69 1.42 1dx4A1 LYS 518 HD3 -0.00 -0.09 0.00 -0.04 1.68 1.55 1dx4A1 LYS 518 HE2 -0.17 -0.04 0.04 -0.04 2.99 2.78 1dx4A1 LYS 518 HE3 -0.20 0.01 -0.02 -0.04 2.99 2.74 1dx4A1 THR 519 H -0.05 0.50 0.07 -0.55 8.28 8.25 1dx4A1 THR 519 HA 0.05 0.23 1.02 -0.75 4.39 4.94 1dx4A1 THR 519 HB 0.00 -0.07 0.13 -0.04 4.32 4.33 1dx4A1 THR 519 HG23 0.03 0.03 -0.11 -0.04 1.22 1.13 1dx4A1 GLY 520 H -0.26 0.64 0.06 -0.55 8.43 8.33 1dx4A1 GLY 520 HA2 -0.68 0.05 0.33 -0.51 4.01 3.19 1dx4A1 GLY 520 HA3 -0.16 0.05 0.48 -0.51 4.01 3.87 1dx4A1 ASN 521 H -0.07 0.16 -0.35 -0.55 8.53 7.72 1dx4A1 ASN 521 HA -0.20 0.13 0.64 -0.75 4.76 4.57 1dx4A1 ASN 521 HB2 -0.05 0.14 -0.32 -0.04 2.88 2.61 1dx4A1 ASN 521 HB3 -0.08 0.03 -0.04 -0.04 2.79 2.66 1dx4A1 ASN 521 HD21 0.03 -0.09 -0.02 -0.04 7.03 6.91 1dx4A1 ASN 521 HD22 0.03 0.06 -0.03 -0.04 7.74 7.76 1dx4A1 PRO 522 HA -0.08 0.19 0.38 -0.51 4.44 4.42 1dx4A1 PRO 522 HB2 -0.50 -0.07 -0.07 -0.04 2.28 1.61 1dx4A1 PRO 522 HB3 -0.43 0.02 0.01 -0.04 2.02 1.58 1dx4A1 PRO 522 HG2 -1.53 -0.01 0.00 -0.04 2.03 0.46 1dx4A1 PRO 522 HG3 -1.57 0.01 -0.01 -0.04 2.03 0.42 1dx4A1 PRO 522 HD2 -1.20 0.16 0.14 -0.04 3.68 2.74 1dx4A1 PRO 522 HD3 -0.40 0.17 0.03 -0.04 3.65 3.41 1dx4A1 ALA 523 H -0.48 0.09 -0.30 -0.55 8.40 7.16 1dx4A1 ALA 523 HA 0.08 -0.05 0.44 -0.75 4.34 4.05 1dx4A1 ALA 523 HB3 0.01 0.04 -0.01 -0.04 1.41 1.41 1dx4A1 GLN 524 H 0.06 0.01 0.13 -0.55 8.47 8.13 1dx4A1 GLN 524 HA 0.02 0.21 0.70 -0.75 4.36 4.53 1dx4A1 GLN 524 HB2 0.04 -0.04 0.15 -0.04 2.15 2.26 1dx4A1 GLN 524 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 1dx4A1 GLN 524 HG2 0.05 -0.01 0.00 -0.04 2.40 2.40 1dx4A1 GLN 524 HG3 0.06 0.15 0.03 -0.04 2.39 2.59 1dx4A1 GLN 524 HE21 0.09 -0.08 -0.07 -0.04 6.97 6.87 1dx4A1 GLN 524 HE22 0.08 0.01 -0.03 -0.04 7.69 7.71 1dx4A1 ASP 525 H 0.03 0.12 0.14 -0.55 8.40 8.14 1dx4A1 ASP 525 HA 0.04 0.16 0.57 -0.75 4.63 4.65 1dx4A1 ASP 525 HB2 0.03 -0.03 0.03 -0.04 2.71 2.70 1dx4A1 ASP 525 HB3 0.03 0.06 0.08 -0.04 2.70 2.83 1dx4A1 GLY 526 H 0.05 0.17 0.07 -0.55 8.43 8.17 1dx4A1 GLY 526 HA2 0.05 -0.02 0.34 -0.51 4.01 3.87 1dx4A1 GLY 526 HA3 0.05 0.13 0.55 -0.51 4.01 4.22 1dx4A1 GLU 527 H 0.07 0.26 -1.06 -0.55 8.60 7.33 1dx4A1 GLU 527 HA 0.11 0.08 0.76 -0.75 4.29 4.49 1dx4A1 GLU 527 HB2 0.11 -0.01 -0.08 -0.04 2.09 2.06 1dx4A1 GLU 527 HB3 0.10 0.06 -0.08 -0.04 1.99 2.02 1dx4A1 GLU 527 HG2 0.18 0.03 -0.61 -0.04 2.34 1.89 1dx4A1 GLU 527 HG3 0.18 -0.03 -0.10 -0.04 2.34 2.34 1dx4A1 GLU 528 H 0.14 0.15 0.09 -0.55 8.60 8.43 1dx4A1 GLU 528 HA 0.15 0.18 0.79 -0.75 4.29 4.66 1dx4A1 GLU 528 HB2 0.11 -0.03 0.13 -0.04 2.09 2.25 1dx4A1 GLU 528 HB3 0.13 0.00 -0.04 -0.04 1.99 2.05 1dx4A1 GLU 528 HG2 0.08 0.00 -0.17 -0.04 2.34 2.21 1dx4A1 GLU 528 HG3 0.07 -0.03 -0.04 -0.04 2.34 2.31 1dx4A1 TRP 529 H 0.29 0.24 -0.07 -0.55 7.97 7.88 1dx4A1 TRP 529 HA 0.17 0.12 0.61 -0.75 4.62 4.76 1dx4A1 TRP 529 HB2 -0.07 -0.02 -0.28 -0.04 3.23 2.82 1dx4A1 TRP 529 HB3 0.01 -0.01 0.05 -0.04 3.23 3.24 1dx4A1 TRP 529 HD1 0.25 0.22 -0.33 -0.04 7.22 7.31 1dx4A1 TRP 529 HE1 0.32 0.07 0.08 -0.04 10.20 10.63 1dx4A1 TRP 529 HE3 -0.41 0.01 -0.22 -0.04 7.59 6.93 1dx4A1 TRP 529 HZ2 0.31 0.01 -0.52 -0.04 7.44 7.20 1dx4A1 TRP 529 HZ3 -0.04 0.02 -0.15 -0.04 7.13 6.92 1dx4A1 TRP 529 HH2 0.27 -0.05 -0.18 -0.04 7.19 7.19 1dx4A1 PRO 530 HA 0.18 0.01 0.42 -0.51 4.44 4.55 1dx4A1 PRO 530 HB2 0.16 0.08 -0.04 -0.04 2.28 2.45 1dx4A1 PRO 530 HB3 0.11 0.01 0.09 -0.04 2.02 2.18 1dx4A1 PRO 530 HG2 0.12 -0.00 -0.03 -0.04 2.03 2.08 1dx4A1 PRO 530 HG3 0.14 0.00 -0.02 -0.04 2.03 2.12 1dx4A1 PRO 530 HD2 0.31 0.09 -0.02 -0.04 3.68 4.03 1dx4A1 PRO 530 HD3 0.27 0.10 -0.35 -0.04 3.65 3.63 1dx4A1 ASN 531 H 0.04 0.01 0.18 -0.55 8.53 8.22 1dx4A1 ASN 531 HA -0.47 0.19 0.55 -0.75 4.76 4.28 1dx4A1 ASN 531 HB2 -0.03 -0.12 0.16 -0.04 2.88 2.85 1dx4A1 ASN 531 HB3 -0.06 0.07 0.03 -0.04 2.79 2.79 1dx4A1 ASN 531 HD21 0.07 0.07 0.04 -0.04 7.03 7.17 1dx4A1 ASN 531 HD22 0.02 -0.13 0.10 -0.04 7.74 7.68 1dx4A1 PHE 532 H 0.07 0.74 0.42 -0.55 8.34 9.02 1dx4A1 PHE 532 HA 0.06 0.15 1.03 -0.75 4.62 5.10 1dx4A1 PHE 532 HB2 0.20 0.15 0.10 -0.04 3.15 3.56 1dx4A1 PHE 532 HB3 0.12 -0.03 -0.02 -0.04 3.06 3.09 1dx4A1 PHE 532 HD2 0.04 0.15 -0.42 -0.04 7.28 7.02 1dx4A1 PHE 532 HE2 -0.12 -0.04 -0.35 -0.04 7.38 6.84 1dx4A1 PHE 532 HZ -0.10 -0.03 -0.14 -0.04 7.32 7.01 1dx4A1 SER 533 H -0.61 0.50 0.09 -0.55 8.46 7.89 1dx4A1 SER 533 HA -0.12 0.18 0.56 -0.75 4.49 4.37 1dx4A1 SER 533 HB2 -0.08 0.02 0.08 -0.04 3.95 3.93 1dx4A1 SER 533 HB3 -0.08 0.15 -0.26 -0.04 3.93 3.70 1dx4A1 LYS 534 H -0.12 0.23 0.10 -0.55 8.42 8.08 1dx4A1 LYS 534 HA -0.18 0.07 0.33 -0.75 4.32 3.78 1dx4A1 LYS 534 HB2 -0.03 0.03 0.09 -0.04 1.87 1.92 1dx4A1 LYS 534 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 1dx4A1 LYS 534 HG2 -0.04 0.03 -0.20 -0.04 1.46 1.20 1dx4A1 LYS 534 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 1dx4A1 LYS 534 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 1dx4A1 LYS 534 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1dx4A1 LYS 534 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1dx4A1 LYS 534 HE3 0.02 0.00 -0.02 -0.04 2.99 2.94 1dx4A1 GLU 535 H -0.10 0.04 -0.22 -0.55 8.60 7.77 1dx4A1 GLU 535 HA -0.06 0.05 0.33 -0.75 4.29 3.85 1dx4A1 GLU 535 HB2 -0.07 -0.03 0.01 -0.04 2.09 1.96 1dx4A1 GLU 535 HB3 -0.05 0.02 -0.03 -0.04 1.99 1.89 1dx4A1 GLU 535 HG2 -0.03 0.05 -0.00 -0.04 2.34 2.31 1dx4A1 GLU 535 HG3 -0.03 0.01 0.01 -0.04 2.34 2.28 1dx4A1 ASP 536 H -0.15 0.06 -0.36 -0.55 8.40 7.41 1dx4A1 ASP 536 HA -0.08 0.16 0.73 -0.75 4.63 4.68 1dx4A1 ASP 536 HB2 -0.05 0.00 -0.11 -0.04 2.71 2.52 1dx4A1 ASP 536 HB3 -0.07 0.01 0.11 -0.04 2.70 2.71 1dx4A1 PRO 537 HA -0.93 0.07 0.65 -0.51 4.44 3.72 1dx4A1 PRO 537 HB2 0.06 -0.07 0.13 -0.04 2.28 2.36 1dx4A1 PRO 537 HB3 -0.45 0.08 0.03 -0.04 2.02 1.64 1dx4A1 PRO 537 HG2 -0.00 -0.07 0.08 -0.04 2.03 1.99 1dx4A1 PRO 537 HG3 -0.05 0.02 0.05 -0.04 2.03 2.01 1dx4A1 PRO 537 HD2 -0.08 0.01 0.05 -0.04 3.68 3.62 1dx4A1 PRO 537 HD3 -0.15 0.41 -0.24 -0.04 3.65 3.63 1dx4A1 VAL 538 H 0.03 0.47 0.01 -0.55 8.24 8.20 1dx4A1 VAL 538 HA 0.05 -0.04 0.36 -0.75 4.13 3.75 1dx4A1 VAL 538 HB 0.23 0.12 -0.25 -0.04 2.12 2.18 1dx4A1 VAL 538 HG13 0.01 -0.05 -0.15 -0.04 0.97 0.74 1dx4A1 VAL 538 HG23 0.07 0.04 -0.04 -0.04 0.95 0.98 1dx4A1 TYR 539 H -0.18 0.14 0.09 -0.55 8.29 7.79 1dx4A1 TYR 539 HA 0.38 0.33 0.72 -0.75 4.56 5.23 1dx4A1 TYR 539 HB2 0.32 -0.06 -0.29 -0.04 3.06 2.98 1dx4A1 TYR 539 HB3 0.10 0.05 -0.27 -0.04 2.98 2.82 1dx4A1 TYR 539 HD2 0.07 0.09 -0.21 -0.04 7.15 7.06 1dx4A1 TYR 539 HE2 -0.08 -0.09 -0.04 -0.04 6.85 6.61 1dx4A1 TYR 540 H 0.12 0.58 0.33 -0.55 8.29 8.77 1dx4A1 TYR 540 HA -0.47 0.17 0.75 -0.75 4.56 4.25 1dx4A1 TYR 540 HB2 -2.57 0.07 0.08 -0.04 3.06 0.60 1dx4A1 TYR 540 HB3 -1.71 -0.08 0.15 -0.04 2.98 1.30 1dx4A1 TYR 540 HD2 -1.30 -0.05 -0.20 -0.04 7.15 5.56 1dx4A1 TYR 540 HE2 -0.32 -0.05 -0.08 -0.04 6.85 6.37 1dx4A1 ILE 541 H -0.60 1.23 0.52 -0.55 8.25 8.85 1dx4A1 ILE 541 HA 0.10 0.08 0.81 -0.75 4.18 4.42 1dx4A1 ILE 541 HB -0.23 0.00 0.12 -0.04 1.89 1.74 1dx4A1 ILE 541 HG12 -0.21 0.31 0.01 -0.04 1.49 1.56 1dx4A1 ILE 541 HG13 -0.05 -0.04 -0.06 -0.04 1.21 1.01 1dx4A1 ILE 541 HG23 0.05 -0.06 -0.20 -0.04 0.93 0.68 1dx4A1 ILE 541 HD13 0.29 -0.05 -0.12 -0.04 0.88 0.96 1dx4A1 PHE 542 H 0.19 0.75 0.42 -0.55 8.34 9.14 1dx4A1 PHE 542 HA 0.00 0.20 0.80 -0.75 4.62 4.87 1dx4A1 PHE 542 HB2 0.21 -0.07 0.13 -0.04 3.15 3.38 1dx4A1 PHE 542 HB3 0.12 -0.07 -0.01 -0.04 3.06 3.07 1dx4A1 PHE 542 HD2 0.13 -0.05 -0.09 -0.04 7.28 7.24 1dx4A1 PHE 542 HE2 0.21 0.04 -0.16 -0.04 7.38 7.43 1dx4A1 PHE 542 HZ 0.25 0.09 -0.13 -0.04 7.32 7.48 1dx4A1 SER 543 H 0.07 0.44 0.15 -0.55 8.46 8.58 1dx4A1 SER 543 HA -0.08 -0.02 0.53 -0.75 4.49 4.16 1dx4A1 SER 543 HB2 -0.05 0.04 -0.28 -0.04 3.95 3.62 1dx4A1 SER 543 HB3 -0.04 0.19 -0.19 -0.04 3.93 3.85 1dx4A1 THR 544 H 0.04 0.07 0.10 -0.55 8.28 7.94 1dx4A1 THR 544 HA -0.05 0.25 0.69 -0.75 4.39 4.52 1dx4A1 THR 544 HB -0.00 -0.01 -0.02 -0.04 4.32 4.25 1dx4A1 THR 544 HG23 -0.42 0.01 -0.17 -0.04 1.22 0.60 1dx4A1 ASP 545 H 0.02 -0.03 -0.01 -0.55 8.40 7.83 1dx4A1 ASP 545 HA 0.01 0.06 0.50 -0.75 4.63 4.45 1dx4A1 ASP 545 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 1dx4A1 ASP 545 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 1dx4A1 ASP 546 H 0.00 0.16 0.20 -0.55 8.40 8.21 1dx4A1 ASP 546 HA -0.01 0.25 0.64 -0.75 4.63 4.75 1dx4A1 ASP 546 HB2 0.00 0.05 0.16 -0.04 2.71 2.88 1dx4A1 ASP 546 HB3 0.00 0.06 0.05 -0.04 2.70 2.78 1dx4A1 LYS 547 H -0.01 -0.08 -0.33 -0.55 8.42 7.44 1dx4A1 LYS 547 HA -0.01 0.21 0.67 -0.75 4.32 4.44 1dx4A1 LYS 547 HB2 -0.00 -0.07 -0.00 -0.04 1.87 1.75 1dx4A1 LYS 547 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 1dx4A1 LYS 547 HG2 0.00 0.07 -0.01 -0.04 1.46 1.48 1dx4A1 LYS 547 HG3 0.00 -0.09 -0.06 -0.04 1.46 1.26 1dx4A1 LYS 547 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 1dx4A1 LYS 547 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.59 1dx4A1 LYS 547 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1dx4A1 LYS 547 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1dx4A1 ILE 548 H -0.02 0.03 -0.24 -0.55 8.25 7.46 1dx4A1 ILE 548 HA -0.03 0.10 0.50 -0.75 4.18 4.00 1dx4A1 ILE 548 HB -0.04 0.04 0.01 -0.04 1.89 1.85 1dx4A1 ILE 548 HG12 -0.04 -0.11 -0.09 -0.04 1.49 1.22 1dx4A1 ILE 548 HG13 -0.05 0.07 -0.09 -0.04 1.21 1.10 1dx4A1 ILE 548 HG23 -0.01 -0.04 -0.05 -0.04 0.93 0.80 1dx4A1 ILE 548 HD13 -0.10 -0.00 -0.53 -0.04 0.88 0.20 1dx4A1 GLU 549 H -0.05 0.08 0.09 -0.55 8.60 8.17 1dx4A1 GLU 549 HA -0.07 0.13 0.62 -0.75 4.29 4.21 1dx4A1 GLU 549 HB2 -0.05 0.00 0.11 -0.04 2.09 2.11 1dx4A1 GLU 549 HB3 -0.08 -0.03 0.11 -0.04 1.99 1.95 1dx4A1 GLU 549 HG2 -0.07 0.00 0.06 -0.04 2.34 2.29 1dx4A1 GLU 549 HG3 -0.09 -0.03 -0.04 -0.04 2.34 2.14 1dx4A1 LYS 550 H -0.13 0.18 0.15 -0.55 8.42 8.06 1dx4A1 LYS 550 HA -0.36 0.06 0.35 -0.75 4.32 3.62 1dx4A1 LYS 550 HB2 -0.22 0.02 0.13 -0.04 1.87 1.76 1dx4A1 LYS 550 HB3 -0.74 0.03 0.12 -0.04 1.79 1.16 1dx4A1 LYS 550 HG2 -0.12 0.01 0.15 -0.04 1.46 1.45 1dx4A1 LYS 550 HG3 -0.06 0.01 0.09 -0.04 1.46 1.46 1dx4A1 LYS 550 HD2 -0.16 0.01 0.04 -0.04 1.69 1.54 1dx4A1 LYS 550 HD3 -0.19 0.00 0.01 -0.04 1.68 1.46 1dx4A1 LYS 550 HE2 -0.03 0.06 0.03 -0.04 2.99 3.00 1dx4A1 LYS 550 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 1dx4A1 LEU 551 H -0.18 0.12 -0.09 -0.55 8.37 7.67 1dx4A1 LEU 551 HA -0.33 0.38 1.29 -0.75 4.35 4.93 1dx4A1 LEU 551 HB2 -0.12 -0.08 -0.08 -0.04 1.64 1.32 1dx4A1 LEU 551 HB3 -0.15 0.04 -0.15 -0.04 1.64 1.33 1dx4A1 LEU 551 HG -0.05 -0.06 0.01 -0.04 1.64 1.50 1dx4A1 LEU 551 HD13 0.10 0.02 -0.09 -0.04 0.93 0.93 1dx4A1 LEU 551 HD23 -0.07 -0.05 0.01 -0.04 0.89 0.74 1dx4A1 ALA 552 H -0.76 0.46 0.26 -0.55 8.40 7.82 1dx4A1 ALA 552 HA -0.21 0.13 0.76 -0.75 4.34 4.26 1dx4A1 ALA 552 HB3 -0.20 -0.00 -0.00 -0.04 1.41 1.16 1dx4A1 ARG 553 H -0.12 0.12 0.14 -0.55 8.46 8.04 1dx4A1 ARG 553 HA 0.03 0.32 0.97 -0.75 4.34 4.91 1dx4A1 ARG 553 HB2 -0.00 0.00 -0.10 -0.04 1.90 1.76 1dx4A1 ARG 553 HB3 0.02 0.26 -0.32 -0.04 1.80 1.72 1dx4A1 ARG 553 HG2 -0.07 0.00 -0.21 -0.04 1.67 1.34 1dx4A1 ARG 553 HG3 -0.05 -0.05 0.02 -0.04 1.67 1.54 1dx4A1 ARG 553 HD2 -0.03 0.04 -0.10 -0.04 3.22 3.09 1dx4A1 ARG 553 HD3 -0.02 -0.00 -0.35 -0.04 3.22 2.80 1dx4A1 GLY 554 H -0.02 0.02 0.05 -0.55 8.43 7.94 1dx4A1 GLY 554 HA2 0.03 0.11 0.29 -0.51 4.01 3.93 1dx4A1 GLY 554 HA3 0.02 0.06 0.31 -0.51 4.01 3.88 1dx4A1 PRO 555 HA 0.04 0.06 0.40 -0.51 4.44 4.44 1dx4A1 PRO 555 HB2 0.12 0.03 0.03 -0.04 2.28 2.42 1dx4A1 PRO 555 HB3 0.06 0.05 0.04 -0.04 2.02 2.12 1dx4A1 PRO 555 HG2 0.05 0.07 0.02 -0.04 2.03 2.12 1dx4A1 PRO 555 HG3 0.04 0.07 0.03 -0.04 2.03 2.13 1dx4A1 PRO 555 HD2 0.02 0.02 0.09 -0.04 3.68 3.77 1dx4A1 PRO 555 HD3 0.02 0.16 -0.00 -0.04 3.65 3.79 1dx4A1 LEU 556 H 0.14 0.22 -0.24 -0.55 8.37 7.94 1dx4A1 LEU 556 HA -0.08 0.02 0.39 -0.75 4.35 3.92 1dx4A1 LEU 556 HB2 -0.24 0.13 0.03 -0.04 1.64 1.52 1dx4A1 LEU 556 HB3 -0.21 0.05 -0.10 -0.04 1.64 1.33 1dx4A1 LEU 556 HG -1.08 -0.00 -0.05 -0.04 1.64 0.46 1dx4A1 LEU 556 HD13 -0.69 0.02 -0.09 -0.04 0.93 0.12 1dx4A1 LEU 556 HD23 -0.31 -0.02 -0.06 -0.04 0.89 0.46 1dx4A1 ALA 557 H 0.08 0.34 -0.20 -0.55 8.40 8.07 1dx4A1 ALA 557 HA 0.07 0.02 0.36 -0.75 4.34 4.03 1dx4A1 ALA 557 HB3 0.05 0.06 0.11 -0.04 1.41 1.60 1dx4A1 ALA 558 H 0.05 0.55 -0.14 -0.55 8.40 8.32 1dx4A1 ALA 558 HA 0.05 0.03 0.42 -0.75 4.34 4.08 1dx4A1 ALA 558 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 1dx4A1 ARG 559 H 0.07 0.53 -0.03 -0.55 8.46 8.48 1dx4A1 ARG 559 HA 0.11 0.02 0.37 -0.75 4.34 4.09 1dx4A1 ARG 559 HB2 0.11 0.09 0.21 -0.04 1.90 2.27 1dx4A1 ARG 559 HB3 0.24 -0.07 -0.02 -0.04 1.80 1.90 1dx4A1 ARG 559 HG2 0.09 -0.01 0.06 -0.04 1.67 1.77 1dx4A1 ARG 559 HG3 0.07 0.12 0.03 -0.04 1.67 1.84 1dx4A1 ARG 559 HD2 0.13 -0.04 -0.01 -0.04 3.22 3.26 1dx4A1 ARG 559 HD3 0.22 -0.02 0.00 -0.04 3.22 3.38 1dx4A1 CYS 560 H 0.16 0.69 -0.10 -0.55 8.50 8.71 1dx4A1 CYS 560 HA 0.49 0.03 0.67 -0.75 4.58 5.02 1dx4A1 CYS 560 HB2 0.15 0.17 0.05 -0.04 2.97 3.29 1dx4A1 CYS 560 HB3 0.21 -0.04 0.05 -0.04 2.97 3.15 1dx4A1 SER 561 H 0.15 0.68 -0.11 -0.55 8.46 8.64 1dx4A1 SER 561 HA 0.12 0.03 0.28 -0.75 4.49 4.17 1dx4A1 SER 561 HB2 0.08 -0.06 0.06 -0.04 3.95 3.99 1dx4A1 SER 561 HB3 0.09 0.30 0.17 -0.04 3.93 4.44 1dx4A1 PHE 562 H 0.27 0.36 -0.50 -0.55 8.34 7.92 1dx4A1 PHE 562 HA 0.02 -0.03 0.46 -0.75 4.62 4.31 1dx4A1 PHE 562 HB2 -0.11 0.04 0.11 -0.04 3.15 3.14 1dx4A1 PHE 562 HB3 -0.12 0.24 0.15 -0.04 3.06 3.29 1dx4A1 PHE 562 HD2 -0.87 0.00 -0.03 -0.04 7.28 6.34 1dx4A1 PHE 562 HE2 -0.84 -0.00 -0.07 -0.04 7.38 6.43 1dx4A1 PHE 562 HZ -0.33 -0.04 -0.33 -0.04 7.32 6.58 1dx4A1 TRP 563 H 0.40 0.24 -0.07 -0.55 7.97 8.00 1dx4A1 TRP 563 HA -0.22 0.06 0.62 -0.75 4.62 4.33 1dx4A1 TRP 563 HB2 0.14 0.03 0.12 -0.04 3.23 3.48 1dx4A1 TRP 563 HB3 0.10 0.02 -0.01 -0.04 3.23 3.31 1dx4A1 TRP 563 HD1 0.34 0.08 -0.00 -0.04 7.22 7.59 1dx4A1 TRP 563 HE1 0.52 -0.02 -0.06 -0.04 10.20 10.60 1dx4A1 TRP 563 HE3 0.03 0.01 0.01 -0.04 7.59 7.61 1dx4A1 TRP 563 HZ2 0.00 -0.02 0.03 -0.04 7.44 7.41 1dx4A1 TRP 563 HZ3 -0.28 0.00 -0.03 -0.04 7.13 6.78 1dx4A1 TRP 563 HH2 -0.51 -0.00 -0.03 -0.04 7.19 6.61 1dx4A1 ASN 564 H 0.25 0.74 0.02 -0.55 8.53 8.99 1dx4A1 ASN 564 HA 0.13 0.16 0.64 -0.75 4.76 4.93 1dx4A1 ASN 564 HB2 0.14 0.02 -0.03 -0.04 2.88 2.96 1dx4A1 ASN 564 HB3 0.11 -0.01 0.13 -0.04 2.79 2.98 1dx4A1 ASN 564 HD21 0.15 0.04 0.02 -0.04 7.03 7.21 1dx4A1 ASN 564 HD22 0.15 -0.01 -0.09 -0.04 7.74 7.75 1dx4A1 ASP 565 H 0.05 0.06 -0.55 -0.55 8.40 7.41 1dx4A1 ASP 565 HA 0.04 0.13 0.71 -0.75 4.63 4.76 1dx4A1 ASP 565 HB2 0.09 0.28 0.17 -0.04 2.71 3.20 1dx4A1 ASP 565 HB3 0.07 -0.07 0.00 -0.04 2.70 2.66 1dx4A1 TYR 566 H 0.11 0.41 0.20 -0.55 8.29 8.45 1dx4A1 TYR 566 HA -0.04 0.07 0.50 -0.75 4.56 4.33 1dx4A1 TYR 566 HB2 -0.01 0.01 0.14 -0.04 3.06 3.16 1dx4A1 TYR 566 HB3 -0.22 0.08 0.33 -0.04 2.98 3.13 1dx4A1 TYR 566 HD2 -0.09 0.02 0.01 -0.04 7.15 7.06 1dx4A1 TYR 566 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.82 1dx4A1 LEU 567 H -0.34 0.60 0.21 -0.55 8.37 8.30 1dx4A1 LEU 567 HA -0.44 -0.08 0.34 -0.75 4.35 3.42 1dx4A1 LEU 567 HB2 -0.79 0.21 0.23 -0.04 1.64 1.25 1dx4A1 LEU 567 HB3 -0.21 0.15 0.06 -0.04 1.64 1.59 1dx4A1 LEU 567 HG -0.18 -0.06 -0.01 -0.04 1.64 1.35 1dx4A1 LEU 567 HD13 -0.36 -0.02 0.03 -0.04 0.93 0.54 1dx4A1 LEU 567 HD23 -0.47 0.01 -0.03 -0.04 0.89 0.36 1dx4A1 PRO 568 HA -0.04 0.01 0.37 -0.51 4.44 4.27 1dx4A1 PRO 568 HB2 -0.02 0.06 -0.11 -0.04 2.28 2.17 1dx4A1 PRO 568 HB3 -0.00 -0.01 0.00 -0.04 2.02 1.97 1dx4A1 PRO 568 HG2 -0.01 0.30 -0.25 -0.04 2.03 2.03 1dx4A1 PRO 568 HG3 0.02 0.05 -0.28 -0.04 2.03 1.78 1dx4A1 PRO 568 HD2 -0.09 -0.18 -1.71 -0.04 3.68 1.66 1dx4A1 PRO 568 HD3 -0.07 0.32 -0.24 -0.04 3.65 3.63 1dx4A1 LYS 569 H -0.18 0.81 -0.18 -0.55 8.42 8.31 1dx4A1 LYS 569 HA -0.06 0.05 0.59 -0.75 4.32 4.14 1dx4A1 LYS 569 HB2 -0.25 0.06 0.13 -0.04 1.87 1.77 1dx4A1 LYS 569 HB3 -0.09 -0.06 0.05 -0.04 1.79 1.64 1dx4A1 LYS 569 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.33 1dx4A1 LYS 569 HG3 -0.06 0.26 0.15 -0.04 1.46 1.77 1dx4A1 LYS 569 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 1dx4A1 LYS 569 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 1dx4A1 LYS 569 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1dx4A1 LYS 569 HE3 0.03 0.18 -0.03 -0.04 2.99 3.12 1dx4A1 VAL 570 H -0.36 0.26 -0.06 -0.55 8.24 7.53 1dx4A1 VAL 570 HA -0.16 0.06 0.33 -0.75 4.13 3.61 1dx4A1 VAL 570 HB -0.27 0.08 0.09 -0.04 2.12 1.99 1dx4A1 VAL 570 HG13 -0.08 -0.02 -0.32 -0.04 0.97 0.51 1dx4A1 VAL 570 HG23 -0.55 0.00 -0.06 -0.04 0.95 0.31 1dx4A1 ARG 571 H -0.11 0.53 -0.35 -0.55 8.46 7.97 1dx4A1 ARG 571 HA -0.04 -0.14 0.27 -0.75 4.34 3.69 1dx4A1 ARG 571 HB2 -0.05 0.12 0.12 -0.04 1.90 2.05 1dx4A1 ARG 571 HB3 -0.01 0.12 0.03 -0.04 1.80 1.91 1dx4A1 ARG 571 HG2 -0.02 -0.06 -0.00 -0.04 1.67 1.55 1dx4A1 ARG 571 HG3 -0.02 -0.09 0.04 -0.04 1.67 1.56 1dx4A1 ARG 571 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 1dx4A1 ARG 571 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 1dx4A1 SER 572 H 0.01 0.26 -0.39 -0.55 8.46 7.78 1dx4A1 SER 572 HA 0.21 -0.10 0.35 -0.75 4.49 4.19 1dx4A1 SER 572 HB2 0.08 -0.06 0.14 -0.04 3.95 4.06 1dx4A1 SER 572 HB3 0.03 0.39 0.24 -0.04 3.93 4.54 1dx4A1 TRP 573 H 0.16 0.10 0.28 -0.55 7.97 7.96 1dx4A1 TRP 573 HA -0.02 -0.02 0.27 -0.75 4.62 4.10 1dx4A1 TRP 573 HB2 -0.02 0.13 -0.12 -0.04 3.23 3.18 1dx4A1 TRP 573 HB3 -0.01 -0.04 0.09 -0.04 3.23 3.22 1dx4A1 TRP 573 HD1 -0.02 -0.07 -0.06 -0.04 7.22 7.04 1dx4A1 TRP 573 HE1 -0.01 0.00 0.00 -0.04 10.20 10.16 1dx4A1 TRP 573 HE3 -0.01 -0.00 0.03 -0.04 7.59 7.57 1dx4A1 TRP 573 HZ2 -0.01 -0.00 0.01 -0.04 7.44 7.40 1dx4A1 TRP 573 HZ3 -0.00 -0.02 0.02 -0.04 7.13 7.08 1dx4A1 TRP 573 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.14