============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 18 1.000 133.434 38.852 35.892 -99.200 -91.000 PHE 25 1.000 133.827 28.536 19.145 -99.200 -91.000 TYR 30 0.840 125.771 15.752 21.762 -99.200 -91.000 PHE 40 1.000 110.720 6.182 22.181 -99.200 -91.000 TRP 49 1.040 129.515 21.827 9.515 -99.200 -91.000 TRP6 49 1.020 129.425 20.576 11.525 -99.200 -91.000 TRP 53 1.040 126.263 24.768 13.635 -99.200 -91.000 TRP6 53 1.020 124.681 23.222 12.807 -99.200 -91.000 TYR 58 0.840 122.834 29.251 25.888 -99.200 -91.000 PHE 69 1.000 105.147 26.737 43.578 -99.200 -91.000 PHE 72 1.000 108.846 31.705 43.544 -99.200 -91.000 HIS 73 0.900 114.515 34.129 38.842 -99.200 -91.000 TRP 78 1.040 115.473 25.786 39.440 -99.200 -91.000 TRP6 78 1.020 117.833 25.517 39.454 -99.200 -91.000 TYR 90 0.840 121.625 21.013 17.857 -99.200 -91.000 TRP 94 1.040 130.406 29.851 27.485 -99.200 -91.000 TRP6 94 1.020 128.896 28.077 28.055 -99.200 -91.000 TRP 108 1.040 126.062 21.924 34.226 -99.200 -91.000 TRP6 108 1.020 126.483 21.724 36.547 -99.200 -91.000 TYR 110 0.840 120.506 18.999 30.982 -99.200 -91.000 PHE 114 1.000 119.163 10.451 35.660 -99.200 -91.000 HIS 122 0.900 121.747 34.294 34.355 -99.200 -91.000 TYR 124 0.840 122.339 24.348 34.728 -99.200 -91.000 PHE 128 1.000 129.387 35.131 34.730 -99.200 -91.000 TYR 142 0.840 121.122 14.819 30.267 -99.200 -91.000 PHE 149 1.000 117.890 8.696 30.806 -99.200 -91.000 PHE 165 1.000 125.015 3.796 25.625 -99.200 -91.000 TRP 173 1.040 132.077 17.632 19.083 -99.200 -91.000 TRP6 173 1.020 133.054 19.559 20.058 -99.200 -91.000 PHE 181 1.000 136.261 24.237 19.593 -99.200 -91.000 PHE 191 1.000 131.118 21.900 36.176 -99.200 -91.000 HIS 203 0.900 128.839 9.595 31.593 -99.200 -91.000 HIS 210 0.900 138.974 3.602 32.996 -99.200 -91.000 PHE 213 1.000 135.059 10.320 33.670 -99.200 -91.000 PHE 223 1.000 125.892 3.948 41.940 -99.200 -91.000 TRP 227 1.040 117.182 10.969 43.799 -99.200 -91.000 TRP6 227 1.020 118.755 11.556 42.100 -99.200 -91.000 TYR 233 0.840 107.908 -6.125 38.317 -99.200 -91.000 PHE 274 1.000 98.480 11.240 33.907 -99.200 -91.000 TYR 278 0.840 99.462 4.363 45.099 -99.200 -91.000 PHE 286 1.000 109.014 6.569 31.030 -99.200 -91.000 PHE 294 1.000 126.446 5.055 30.737 -99.200 -91.000 PHE 308 1.000 135.010 2.399 42.427 -99.200 -91.000 PHE 325 1.000 113.340 17.991 45.816 -99.200 -91.000 TYR 328 0.840 107.548 21.878 43.234 -99.200 -91.000 PHE 333 1.000 105.822 21.074 54.736 -99.200 -91.000 PHE 346 1.000 107.341 13.816 60.112 -99.200 -91.000 PHE 353 1.000 108.103 14.544 49.857 -99.200 -91.000 PHE 354 1.000 110.177 8.249 52.673 -99.200 -91.000 PHE 360 1.000 108.958 -1.813 61.524 -99.200 -91.000 PHE 367 1.000 111.978 5.168 68.063 -99.200 -91.000 HIS 368 0.900 117.139 8.002 63.243 -99.200 -91.000 TYR 369 0.840 114.963 11.940 60.034 -99.200 -91.000 TRP 372 1.040 109.539 16.544 68.679 -99.200 -91.000 TRP6 372 1.020 110.129 16.657 66.392 -99.200 -91.000 TYR 379 0.840 105.510 16.693 64.706 -99.200 -91.000 TYR 390 0.840 114.624 7.371 50.806 -99.200 -91.000 PHE 392 1.000 118.364 15.231 46.420 -99.200 -91.000 PHE 399 1.000 130.014 7.756 44.265 -99.200 -91.000 PHE 403 1.000 135.557 6.790 43.307 -99.200 -91.000 TRP 406 1.040 137.019 -0.404 46.314 -99.200 -91.000 TRP6 406 1.020 137.918 -2.566 45.886 -99.200 -91.000 PHE 411 1.000 140.449 16.120 47.862 -99.200 -91.000 PHE 412 1.000 130.073 14.761 51.414 -99.200 -91.000 TYR 413 0.840 130.113 20.521 47.862 -99.200 -91.000 TYR 414 0.840 126.039 20.405 55.788 -99.200 -91.000 PHE 415 1.000 126.451 26.535 48.881 -99.200 -91.000 HIS 417 0.900 125.722 32.526 51.533 -99.200 -91.000 TRP 424 1.040 112.664 28.649 45.672 -99.200 -91.000 TRP6 424 1.020 110.614 27.605 45.182 -99.200 -91.000 TRP 427 1.040 108.953 27.613 54.665 -99.200 -91.000 TRP6 427 1.020 109.122 25.395 53.759 -99.200 -91.000 HIS 432 0.900 118.488 19.416 44.663 -99.200 -91.000 TYR 434 0.840 117.904 27.964 44.309 -99.200 -91.000 PHE 438 1.000 126.751 31.640 46.190 -99.200 -91.000 PHE 440 1.000 128.059 26.259 35.837 -99.200 -91.000 TYR 450 0.840 124.439 36.467 43.314 -99.200 -91.000 TRP 465 1.040 133.195 22.938 42.090 -99.200 -91.000 TRP6 465 1.020 133.133 22.958 44.468 -99.200 -91.000 PHE 468 1.000 138.418 16.994 42.000 -99.200 -91.000 TYR 471 0.840 146.795 22.733 39.173 -99.200 -91.000 TRP 484 1.040 137.614 19.657 50.904 -99.200 -91.000 TRP6 484 1.020 136.299 20.623 49.157 -99.200 -91.000 PHE 487 1.000 134.084 10.931 53.489 -99.200 -91.000 TYR 494 0.840 131.217 17.634 57.397 -99.200 -91.000 PHE 515 1.000 115.378 5.468 59.677 -99.200 -91.000 TRP 516 1.040 117.365 8.390 56.116 -99.200 -91.000 TRP6 516 1.020 115.139 7.815 55.501 -99.200 -91.000 PHE 519 1.000 114.866 -0.290 60.298 -99.200 -91.000 PHE 520 1.000 113.016 3.643 54.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xlwA1 ILE 4 HA 0.06 -0.07 0.21 -0.75 4.18 3.62 1xlwA1 ILE 4 HB 0.05 -0.05 -0.04 -0.04 1.89 1.80 1xlwA1 ILE 4 HG12 0.02 0.01 -0.07 -0.04 1.49 1.40 1xlwA1 ILE 4 HG13 0.02 -0.01 -0.01 -0.04 1.21 1.16 1xlwA1 ILE 4 HG23 0.12 0.02 -0.09 -0.04 0.93 0.94 1xlwA1 ILE 4 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.62 1xlwA1 ILE 5 H 0.08 0.18 0.11 -0.55 8.25 8.07 1xlwA1 ILE 5 HA 0.21 0.37 1.06 -0.75 4.18 5.06 1xlwA1 ILE 5 HB 0.07 -0.06 0.06 -0.04 1.89 1.92 1xlwA1 ILE 5 HG12 0.12 -0.04 -0.18 -0.04 1.49 1.35 1xlwA1 ILE 5 HG13 0.10 0.14 -0.56 -0.04 1.21 0.85 1xlwA1 ILE 5 HG23 0.10 -0.02 -0.26 -0.04 0.93 0.71 1xlwA1 ILE 5 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.78 1xlwA1 ILE 6 H 0.14 0.62 0.34 -0.55 8.25 8.80 1xlwA1 ILE 6 HA -0.13 0.16 0.91 -0.75 4.18 4.37 1xlwA1 ILE 6 HB -0.57 -0.03 0.03 -0.04 1.89 1.28 1xlwA1 ILE 6 HG12 0.09 -0.11 -0.31 -0.04 1.49 1.12 1xlwA1 ILE 6 HG13 -0.68 0.01 -0.13 -0.04 1.21 0.37 1xlwA1 ILE 6 HG23 -1.03 0.03 -0.26 -0.04 0.93 -0.37 1xlwA1 ILE 6 HD13 -0.13 0.07 -0.06 -0.04 0.88 0.72 1xlwA1 ALA 7 H -0.12 0.19 0.15 -0.55 8.40 8.08 1xlwA1 ALA 7 HA -0.03 0.05 0.77 -0.75 4.34 4.37 1xlwA1 ALA 7 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 1xlwA1 THR 8 H -0.07 0.46 0.10 -0.55 8.28 8.23 1xlwA1 THR 8 HA -0.13 0.23 0.89 -0.75 4.39 4.62 1xlwA1 THR 8 HB -0.06 -0.04 0.11 -0.04 4.32 4.29 1xlwA1 THR 8 HG23 0.24 0.05 -0.15 -0.04 1.22 1.32 1xlwA1 LYS 9 H -0.19 0.21 0.12 -0.55 8.42 8.00 1xlwA1 LYS 9 HA -0.13 0.07 0.40 -0.75 4.32 3.90 1xlwA1 LYS 9 HB2 -0.15 -0.01 0.09 -0.04 1.87 1.75 1xlwA1 LYS 9 HB3 -0.11 0.00 0.03 -0.04 1.79 1.67 1xlwA1 LYS 9 HG2 -0.17 0.08 0.08 -0.04 1.46 1.40 1xlwA1 LYS 9 HG3 -0.13 0.02 0.05 -0.04 1.46 1.36 1xlwA1 LYS 9 HD2 -0.08 -0.03 0.05 -0.04 1.69 1.58 1xlwA1 LYS 9 HD3 -0.10 -0.03 0.06 -0.04 1.68 1.57 1xlwA1 LYS 9 HE2 -0.09 0.08 0.07 -0.04 2.99 3.01 1xlwA1 LYS 9 HE3 -0.08 -0.06 0.02 -0.04 2.99 2.83 1xlwA1 ASN 10 H -0.19 0.05 -0.28 -0.55 8.53 7.57 1xlwA1 ASN 10 HA -0.29 0.15 0.73 -0.75 4.76 4.60 1xlwA1 ASN 10 HB2 -0.41 0.05 -0.13 -0.04 2.88 2.35 1xlwA1 ASN 10 HB3 -0.27 -0.00 -0.14 -0.04 2.79 2.34 1xlwA1 ASN 10 HD21 0.03 -0.01 -0.06 -0.04 7.03 6.95 1xlwA1 ASN 10 HD22 -0.01 -0.03 -0.15 -0.04 7.74 7.51 1xlwA1 GLY 11 H -0.42 0.24 -0.19 -0.55 8.43 7.51 1xlwA1 GLY 11 HA2 -0.47 0.04 0.28 -0.51 4.01 3.35 1xlwA1 GLY 11 HA3 -1.65 0.23 0.93 -0.51 4.01 3.01 1xlwA1 LYS 12 H 0.04 0.22 0.19 -0.55 8.42 8.32 1xlwA1 LYS 12 HA 0.13 0.19 0.68 -0.75 4.32 4.56 1xlwA1 LYS 12 HB2 0.23 0.07 0.05 -0.04 1.87 2.17 1xlwA1 LYS 12 HB3 0.19 0.01 -0.11 -0.04 1.79 1.84 1xlwA1 LYS 12 HG2 0.04 0.03 -0.11 -0.04 1.46 1.38 1xlwA1 LYS 12 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.42 1xlwA1 LYS 12 HD2 0.08 -0.05 -0.10 -0.04 1.69 1.58 1xlwA1 LYS 12 HD3 0.08 0.01 -0.13 -0.04 1.68 1.60 1xlwA1 LYS 12 HE2 0.02 0.03 -0.09 -0.04 2.99 2.91 1xlwA1 LYS 12 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1xlwA1 VAL 13 H 0.25 0.64 0.39 -0.55 8.24 8.97 1xlwA1 VAL 13 HA 0.50 0.29 1.04 -0.75 4.13 5.20 1xlwA1 VAL 13 HB 0.50 0.04 0.01 -0.04 2.12 2.64 1xlwA1 VAL 13 HG13 0.58 0.00 -0.22 -0.04 0.97 1.29 1xlwA1 VAL 13 HG23 0.33 0.00 -0.02 -0.04 0.95 1.22 1xlwA1 ARG 14 H 0.31 0.69 0.30 -0.55 8.46 9.21 1xlwA1 ARG 14 HA 0.24 0.30 1.06 -0.75 4.34 5.18 1xlwA1 ARG 14 HB2 0.12 -0.09 -0.02 -0.04 1.90 1.87 1xlwA1 ARG 14 HB3 0.11 -0.10 0.09 -0.04 1.80 1.86 1xlwA1 ARG 14 HG2 0.00 0.14 -0.20 -0.04 1.67 1.57 1xlwA1 ARG 14 HG3 0.03 0.14 0.04 -0.04 1.67 1.84 1xlwA1 ARG 14 HD2 0.01 -0.10 -0.04 -0.04 3.22 3.06 1xlwA1 ARG 14 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1xlwA1 GLY 15 H -0.03 0.55 0.25 -0.55 8.43 8.66 1xlwA1 GLY 15 HA2 -0.43 0.23 0.94 -0.51 4.01 4.23 1xlwA1 GLY 15 HA3 -1.29 -0.02 0.36 -0.51 4.01 2.54 1xlwA1 MET 16 H -0.40 0.58 0.41 -0.55 8.47 8.51 1xlwA1 MET 16 HA -0.12 0.12 0.80 -0.75 4.52 4.56 1xlwA1 MET 16 HB2 -0.10 -0.02 0.12 -0.04 2.15 2.11 1xlwA1 MET 16 HB3 -0.13 0.04 -0.09 -0.04 2.03 1.81 1xlwA1 MET 16 HG2 -0.21 0.13 0.12 -0.04 2.63 2.63 1xlwA1 MET 16 HG3 -0.13 -0.05 -0.17 -0.04 2.56 2.17 1xlwA1 MET 16 HE3 -0.07 -0.01 0.01 -0.04 2.10 1.99 1xlwA1 GLN 17 H -0.07 0.13 0.19 -0.55 8.47 8.17 1xlwA1 GLN 17 HA -0.05 0.22 0.83 -0.75 4.36 4.61 1xlwA1 GLN 17 HB2 -0.03 -0.05 0.08 -0.04 2.15 2.11 1xlwA1 GLN 17 HB3 -0.02 0.02 -0.01 -0.04 2.02 1.98 1xlwA1 GLN 17 HG2 -0.04 -0.03 -0.04 -0.04 2.40 2.24 1xlwA1 GLN 17 HG3 -0.02 -0.01 -0.00 -0.04 2.39 2.32 1xlwA1 GLN 17 HE21 0.02 0.00 -0.07 -0.04 6.97 6.88 1xlwA1 GLN 17 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.58 1xlwA1 LEU 18 H -0.02 0.68 0.42 -0.55 8.37 8.91 1xlwA1 LEU 18 HA -0.03 0.12 0.94 -0.75 4.35 4.62 1xlwA1 LEU 18 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 1xlwA1 LEU 18 HB3 -0.04 -0.02 -0.02 -0.04 1.64 1.52 1xlwA1 LEU 18 HG -0.02 0.10 -0.21 -0.04 1.64 1.48 1xlwA1 LEU 18 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 1xlwA1 LEU 18 HD23 -0.04 0.04 -0.12 -0.04 0.89 0.72 1xlwA1 THR 19 H -0.03 0.15 0.16 -0.55 8.28 8.02 1xlwA1 THR 19 HA -0.01 0.37 0.98 -0.75 4.39 4.97 1xlwA1 THR 19 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 1xlwA1 THR 19 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1xlwA1 VAL 20 H -0.04 0.64 0.06 -0.55 8.24 8.35 1xlwA1 VAL 20 HA -0.22 0.10 0.83 -0.75 4.13 4.09 1xlwA1 VAL 20 HB -0.18 0.07 -0.11 -0.04 2.12 1.86 1xlwA1 VAL 20 HG13 -0.74 0.01 -0.23 -0.04 0.97 -0.03 1xlwA1 VAL 20 HG23 -0.23 0.01 -0.40 -0.04 0.95 0.29 1xlwA1 PHE 21 H 0.02 0.12 0.06 -0.55 8.34 7.99 1xlwA1 PHE 21 HA 0.04 -0.02 0.33 -0.75 4.62 4.22 1xlwA1 PHE 21 HB2 0.05 0.18 -0.07 -0.04 3.15 3.27 1xlwA1 PHE 21 HB3 0.03 0.03 0.13 -0.04 3.06 3.21 1xlwA1 PHE 21 HD2 0.07 0.02 -0.03 -0.04 7.28 7.30 1xlwA1 PHE 21 HE2 0.08 -0.05 -0.06 -0.04 7.38 7.31 1xlwA1 PHE 21 HZ -0.18 -0.01 -0.27 -0.04 7.32 6.82 1xlwA1 GLY 22 H 0.10 0.01 -0.18 -0.55 8.43 7.81 1xlwA1 GLY 22 HA2 0.06 -0.04 0.26 -0.51 4.01 3.78 1xlwA1 GLY 22 HA3 0.08 0.05 0.28 -0.51 4.01 3.91 1xlwA1 GLY 23 H 0.05 0.07 -0.27 -0.55 8.43 7.73 1xlwA1 GLY 23 HA2 0.04 0.14 0.77 -0.51 4.01 4.45 1xlwA1 GLY 23 HA3 0.06 0.15 0.25 -0.51 4.01 3.96 1xlwA1 THR 24 H 0.04 0.35 0.23 -0.55 8.28 8.35 1xlwA1 THR 24 HA 0.00 0.30 1.19 -0.75 4.39 5.13 1xlwA1 THR 24 HB 0.03 0.01 0.05 -0.04 4.32 4.38 1xlwA1 THR 24 HG23 0.01 0.00 -0.14 -0.04 1.22 1.05 1xlwA1 VAL 25 H 0.00 0.56 0.34 -0.55 8.24 8.58 1xlwA1 VAL 25 HA 0.07 0.25 0.88 -0.75 4.13 4.57 1xlwA1 VAL 25 HB 0.02 -0.12 0.02 -0.04 2.12 2.00 1xlwA1 VAL 25 HG13 0.21 0.03 -0.21 -0.04 0.97 0.95 1xlwA1 VAL 25 HG23 -0.01 0.04 -0.16 -0.04 0.95 0.77 1xlwA1 THR 26 H 0.12 0.61 0.13 -0.55 8.28 8.58 1xlwA1 THR 26 HA -0.05 0.24 1.01 -0.75 4.39 4.84 1xlwA1 THR 26 HB 0.21 0.02 0.05 -0.04 4.32 4.55 1xlwA1 THR 26 HG23 -0.21 -0.01 -0.13 -0.04 1.22 0.83 1xlwA1 ALA 27 H -0.21 0.63 0.36 -0.55 8.40 8.64 1xlwA1 ALA 27 HA -0.26 0.28 1.03 -0.75 4.34 4.64 1xlwA1 ALA 27 HB3 -0.26 -0.03 -0.03 -0.04 1.41 1.05 1xlwA1 PHE 28 H -0.14 0.82 0.28 -0.55 8.34 8.75 1xlwA1 PHE 28 HA -0.06 0.35 0.93 -0.75 4.62 5.09 1xlwA1 PHE 28 HB2 -0.10 -0.08 0.24 -0.04 3.15 3.17 1xlwA1 PHE 28 HB3 0.05 0.01 0.02 -0.04 3.06 3.10 1xlwA1 PHE 28 HD2 0.15 0.07 -0.27 -0.04 7.28 7.19 1xlwA1 PHE 28 HE2 0.22 0.07 -0.19 -0.04 7.38 7.44 1xlwA1 PHE 28 HZ 0.13 -0.01 -0.19 -0.04 7.32 7.21 1xlwA1 LEU 29 H -0.16 0.67 -0.10 -0.55 8.37 8.23 1xlwA1 LEU 29 HA -0.31 0.02 0.73 -0.75 4.35 4.03 1xlwA1 LEU 29 HB2 -0.28 -0.02 -0.47 -0.04 1.64 0.83 1xlwA1 LEU 29 HB3 -0.47 -0.07 -0.42 -0.04 1.64 0.64 1xlwA1 LEU 29 HG -0.42 0.07 -0.29 -0.04 1.64 0.96 1xlwA1 LEU 29 HD13 -0.76 0.00 -0.20 -0.04 0.93 -0.07 1xlwA1 LEU 29 HD23 -0.81 0.00 -0.24 -0.04 0.89 -0.20 1xlwA1 GLY 30 H -0.03 0.09 0.01 -0.55 8.43 7.96 1xlwA1 GLY 30 HA2 0.07 -0.10 0.24 -0.51 4.01 3.72 1xlwA1 GLY 30 HA3 0.03 0.14 0.44 -0.51 4.01 4.11 1xlwA1 ILE 31 H -0.08 0.60 0.14 -0.55 8.25 8.36 1xlwA1 ILE 31 HA -0.43 0.16 0.67 -0.75 4.18 3.83 1xlwA1 ILE 31 HB -0.45 -0.06 -0.00 -0.04 1.89 1.34 1xlwA1 ILE 31 HG12 0.10 0.02 -0.14 -0.04 1.49 1.43 1xlwA1 ILE 31 HG13 -0.04 -0.02 -0.20 -0.04 1.21 0.91 1xlwA1 ILE 31 HG23 -0.11 0.05 -0.15 -0.04 0.93 0.68 1xlwA1 ILE 31 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 1xlwA1 PRO 32 HA -0.62 0.18 0.72 -0.51 4.44 4.21 1xlwA1 PRO 32 HB2 -0.47 0.05 -0.02 -0.04 2.28 1.80 1xlwA1 PRO 32 HB3 -0.66 0.01 0.07 -0.04 2.02 1.40 1xlwA1 PRO 32 HG2 -0.86 0.02 0.02 -0.04 2.03 1.17 1xlwA1 PRO 32 HG3 -2.28 0.02 0.04 -0.04 2.03 -0.24 1xlwA1 PRO 32 HD2 -1.39 0.06 0.18 -0.04 3.68 2.49 1xlwA1 PRO 32 HD3 -1.97 0.24 0.16 -0.04 3.65 2.04 1xlwA1 TYR 33 H -0.56 0.34 0.26 -0.55 8.29 7.78 1xlwA1 TYR 33 HA -0.07 0.20 0.85 -0.75 4.56 4.79 1xlwA1 TYR 33 HB2 -0.08 -0.01 0.04 -0.04 3.06 2.96 1xlwA1 TYR 33 HB3 -0.54 0.02 -0.22 -0.04 2.98 2.20 1xlwA1 TYR 33 HD2 -0.11 -0.04 -0.35 -0.04 7.15 6.60 1xlwA1 TYR 33 HE2 -0.00 0.10 -0.07 -0.04 6.85 6.84 1xlwA1 ALA 34 H -0.50 0.18 0.18 -0.55 8.40 7.71 1xlwA1 ALA 34 HA -0.07 0.08 0.50 -0.75 4.34 4.10 1xlwA1 ALA 34 HB3 -0.25 0.02 -0.05 -0.04 1.41 1.09 1xlwA1 GLN 35 H -0.06 0.66 0.08 -0.55 8.47 8.60 1xlwA1 GLN 35 HA -0.06 0.05 0.54 -0.75 4.36 4.13 1xlwA1 GLN 35 HB2 -0.04 -0.00 0.07 -0.04 2.15 2.14 1xlwA1 GLN 35 HB3 -0.04 0.07 -0.12 -0.04 2.02 1.89 1xlwA1 GLN 35 HG2 0.00 0.00 0.04 -0.04 2.40 2.41 1xlwA1 GLN 35 HG3 0.00 0.16 -0.09 -0.04 2.39 2.42 1xlwA1 GLN 35 HE21 0.00 -0.05 0.00 -0.04 6.97 6.88 1xlwA1 GLN 35 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 1xlwA1 PRO 36 HA -0.11 0.04 0.43 -0.51 4.44 4.29 1xlwA1 PRO 36 HB2 -0.02 -0.05 0.09 -0.04 2.28 2.26 1xlwA1 PRO 36 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 1xlwA1 PRO 36 HG2 0.02 0.01 0.09 -0.04 2.03 2.12 1xlwA1 PRO 36 HG3 -0.03 0.07 0.08 -0.04 2.03 2.12 1xlwA1 PRO 36 HD2 -0.02 0.05 0.22 -0.04 3.68 3.89 1xlwA1 PRO 36 HD3 -0.07 0.23 0.28 -0.04 3.65 4.05 1xlwA1 PRO 37 HA -0.06 0.13 0.46 -0.51 4.44 4.45 1xlwA1 PRO 37 HB2 -0.08 0.04 0.11 -0.04 2.28 2.30 1xlwA1 PRO 37 HB3 -0.07 0.08 0.07 -0.04 2.02 2.07 1xlwA1 PRO 37 HG2 -0.07 0.02 0.12 -0.04 2.03 2.06 1xlwA1 PRO 37 HG3 -0.07 -0.03 0.10 -0.04 2.03 1.99 1xlwA1 PRO 37 HD2 -0.07 0.15 0.18 -0.04 3.68 3.91 1xlwA1 PRO 37 HD3 -0.12 0.08 0.23 -0.04 3.65 3.80 1xlwA1 LEU 38 H -0.05 0.53 -0.15 -0.55 8.37 8.16 1xlwA1 LEU 38 HA -0.07 0.17 0.73 -0.75 4.35 4.43 1xlwA1 LEU 38 HB2 -0.02 0.02 -0.05 -0.04 1.64 1.54 1xlwA1 LEU 38 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 1xlwA1 LEU 38 HG -0.03 -0.07 -0.48 -0.04 1.64 1.02 1xlwA1 LEU 38 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1xlwA1 LEU 38 HD23 -0.03 0.01 -0.24 -0.04 0.89 0.59 1xlwA1 GLY 39 H -0.06 0.19 0.14 -0.55 8.43 8.16 1xlwA1 GLY 39 HA2 -0.03 0.14 0.38 -0.51 4.01 3.98 1xlwA1 GLY 39 HA3 -0.02 -0.02 0.31 -0.51 4.01 3.77 1xlwA1 ARG 40 H -0.01 0.11 0.25 -0.55 8.46 8.25 1xlwA1 ARG 40 HA -0.00 0.18 0.65 -0.75 4.34 4.42 1xlwA1 ARG 40 HB2 0.00 0.02 0.13 -0.04 1.90 2.01 1xlwA1 ARG 40 HB3 -0.00 -0.05 0.12 -0.04 1.80 1.84 1xlwA1 ARG 40 HG2 -0.01 -0.04 0.11 -0.04 1.67 1.69 1xlwA1 ARG 40 HG3 -0.01 0.08 -0.12 -0.04 1.67 1.58 1xlwA1 ARG 40 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 1xlwA1 ARG 40 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1xlwA1 LEU 41 H -0.03 0.40 -0.23 -0.55 8.37 7.96 1xlwA1 LEU 41 HA -0.02 0.13 0.46 -0.75 4.35 4.17 1xlwA1 LEU 41 HB2 -0.05 -0.04 -0.06 -0.04 1.64 1.46 1xlwA1 LEU 41 HB3 -0.04 0.03 0.04 -0.04 1.64 1.62 1xlwA1 LEU 41 HG -0.02 -0.06 0.04 -0.04 1.64 1.56 1xlwA1 LEU 41 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1xlwA1 LEU 41 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.75 1xlwA1 ARG 42 H -0.09 0.16 -0.77 -0.55 8.46 7.21 1xlwA1 ARG 42 HA -0.23 0.12 0.39 -0.75 4.34 3.87 1xlwA1 ARG 42 HB2 -0.23 -0.13 0.05 -0.04 1.90 1.55 1xlwA1 ARG 42 HB3 -0.25 0.12 0.03 -0.04 1.80 1.66 1xlwA1 ARG 42 HG2 -1.62 0.06 -0.23 -0.04 1.67 -0.17 1xlwA1 ARG 42 HG3 -0.60 -0.06 0.07 -0.04 1.67 1.04 1xlwA1 ARG 42 HD2 -0.41 0.08 -0.07 -0.04 3.22 2.77 1xlwA1 ARG 42 HD3 -0.91 -0.07 -0.09 -0.04 3.22 2.11 1xlwA1 PHE 43 H -0.26 0.12 0.20 -0.55 8.34 7.85 1xlwA1 PHE 43 HA -0.04 0.02 0.32 -0.75 4.62 4.16 1xlwA1 PHE 43 HB2 -0.02 0.36 0.22 -0.04 3.15 3.66 1xlwA1 PHE 43 HB3 -0.02 -0.13 0.20 -0.04 3.06 3.06 1xlwA1 PHE 43 HD2 -0.04 0.12 -0.08 -0.04 7.28 7.23 1xlwA1 PHE 43 HE2 -0.07 -0.08 -0.35 -0.04 7.38 6.84 1xlwA1 PHE 43 HZ -0.06 -0.04 -0.15 -0.04 7.32 7.04 1xlwA1 LYS 44 H 0.01 0.44 -0.49 -0.55 8.42 7.83 1xlwA1 LYS 44 HA 0.03 0.15 0.77 -0.75 4.32 4.51 1xlwA1 LYS 44 HB2 -0.01 0.07 0.03 -0.04 1.87 1.92 1xlwA1 LYS 44 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.74 1xlwA1 LYS 44 HG2 0.02 0.12 0.03 -0.04 1.46 1.59 1xlwA1 LYS 44 HG3 0.03 0.17 -0.12 -0.04 1.46 1.50 1xlwA1 LYS 44 HD2 0.00 0.06 -0.03 -0.04 1.69 1.68 1xlwA1 LYS 44 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1xlwA1 LYS 44 HE2 -0.00 -0.12 -0.05 -0.04 2.99 2.77 1xlwA1 LYS 44 HE3 -0.00 0.05 -0.06 -0.04 2.99 2.93 1xlwA1 LYS 45 H -0.05 0.08 0.12 -0.55 8.42 8.01 1xlwA1 LYS 45 HA -0.02 0.02 0.43 -0.75 4.32 3.99 1xlwA1 LYS 45 HB2 -0.15 -0.03 0.05 -0.04 1.87 1.70 1xlwA1 LYS 45 HB3 -0.24 0.05 0.07 -0.04 1.79 1.64 1xlwA1 LYS 45 HG2 -0.20 0.01 0.01 -0.04 1.46 1.25 1xlwA1 LYS 45 HG3 -0.17 0.01 0.07 -0.04 1.46 1.32 1xlwA1 LYS 45 HD2 -1.79 -0.04 -0.02 -0.04 1.69 -0.20 1xlwA1 LYS 45 HD3 -0.45 -0.03 -0.02 -0.04 1.68 1.15 1xlwA1 LYS 45 HE2 -0.34 0.01 -0.01 -0.04 2.99 2.62 1xlwA1 LYS 45 HE3 -0.79 0.03 -0.01 -0.04 2.99 2.19 1xlwA1 PRO 46 HA -0.03 0.10 0.45 -0.51 4.44 4.45 1xlwA1 PRO 46 HB2 0.02 0.04 -0.10 -0.04 2.28 2.20 1xlwA1 PRO 46 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 1xlwA1 PRO 46 HG2 0.11 0.03 -0.03 -0.04 2.03 2.10 1xlwA1 PRO 46 HG3 0.15 -0.00 -0.33 -0.04 2.03 1.81 1xlwA1 PRO 46 HD2 0.05 0.01 0.17 -0.04 3.68 3.87 1xlwA1 PRO 46 HD3 0.08 0.19 0.17 -0.04 3.65 4.04 1xlwA1 GLN 47 H -0.04 0.18 0.19 -0.55 8.47 8.26 1xlwA1 GLN 47 HA -0.00 0.14 0.74 -0.75 4.36 4.48 1xlwA1 GLN 47 HB2 -0.02 -0.04 0.05 -0.04 2.15 2.11 1xlwA1 GLN 47 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.02 1xlwA1 GLN 47 HG2 -0.03 0.10 -0.04 -0.04 2.40 2.39 1xlwA1 GLN 47 HG3 -0.02 -0.04 -0.02 -0.04 2.39 2.27 1xlwA1 GLN 47 HE21 -0.04 -0.11 -0.10 -0.04 6.97 6.68 1xlwA1 GLN 47 HE22 -0.03 0.38 -0.11 -0.04 7.69 7.88 1xlwA1 SER 48 H 0.02 0.10 0.14 -0.55 8.46 8.17 1xlwA1 SER 48 HA 0.05 0.12 0.39 -0.75 4.49 4.30 1xlwA1 SER 48 HB2 0.06 0.07 0.04 -0.04 3.95 4.07 1xlwA1 SER 48 HB3 0.05 0.03 0.08 -0.04 3.93 4.05 1xlwA1 LEU 49 H 0.08 0.20 0.08 -0.55 8.37 8.18 1xlwA1 LEU 49 HA 0.05 0.05 0.44 -0.75 4.35 4.13 1xlwA1 LEU 49 HB2 0.02 -0.10 -0.33 -0.04 1.64 1.19 1xlwA1 LEU 49 HB3 0.14 0.02 -0.12 -0.04 1.64 1.63 1xlwA1 LEU 49 HG 0.26 0.18 -0.28 -0.04 1.64 1.76 1xlwA1 LEU 49 HD13 0.04 0.01 -0.17 -0.04 0.93 0.77 1xlwA1 LEU 49 HD23 0.11 -0.03 -0.33 -0.04 0.89 0.61 1xlwA1 THR 50 H 0.09 0.11 0.12 -0.55 8.28 8.05 1xlwA1 THR 50 HA 0.05 0.18 0.90 -0.75 4.39 4.77 1xlwA1 THR 50 HB 0.05 0.00 0.01 -0.04 4.32 4.34 1xlwA1 THR 50 HG23 0.08 0.03 -0.04 -0.04 1.22 1.25 1xlwA1 LYS 51 H 0.01 0.03 0.14 -0.55 8.42 8.05 1xlwA1 LYS 51 HA -0.17 0.20 0.36 -0.75 4.32 3.96 1xlwA1 LYS 51 HB2 -0.12 0.11 0.02 -0.04 1.87 1.84 1xlwA1 LYS 51 HB3 -0.10 0.02 0.15 -0.04 1.79 1.82 1xlwA1 LYS 51 HG2 -0.00 -0.07 0.10 -0.04 1.46 1.44 1xlwA1 LYS 51 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.38 1xlwA1 LYS 51 HD2 -0.04 0.05 0.01 -0.04 1.69 1.66 1xlwA1 LYS 51 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.57 1xlwA1 LYS 51 HE2 0.01 -0.05 -0.12 -0.04 2.99 2.80 1xlwA1 LYS 51 HE3 -0.03 0.09 -0.12 -0.04 2.99 2.88 1xlwA1 TRP 52 H -0.47 0.63 0.38 -0.55 7.97 7.97 1xlwA1 TRP 52 HA 0.09 0.09 0.69 -0.75 4.62 4.73 1xlwA1 TRP 52 HB2 0.17 0.05 0.16 -0.04 3.23 3.56 1xlwA1 TRP 52 HB3 0.19 0.02 0.12 -0.04 3.23 3.51 1xlwA1 TRP 52 HD1 0.19 0.19 -0.41 -0.04 7.22 7.15 1xlwA1 TRP 52 HE1 0.27 0.34 0.06 -0.04 10.20 10.83 1xlwA1 TRP 52 HE3 0.09 0.07 -0.10 -0.04 7.59 7.61 1xlwA1 TRP 52 HZ2 0.14 0.03 -0.33 -0.04 7.44 7.24 1xlwA1 TRP 52 HZ3 -0.06 -0.00 -0.17 -0.04 7.13 6.85 1xlwA1 TRP 52 HH2 -0.03 0.04 -0.15 -0.04 7.19 7.01 1xlwA1 SER 53 H 0.27 0.13 0.16 -0.55 8.46 8.48 1xlwA1 SER 53 HA 0.10 0.18 0.79 -0.75 4.49 4.81 1xlwA1 SER 53 HB2 0.11 -0.01 0.02 -0.04 3.95 4.03 1xlwA1 SER 53 HB3 0.08 -0.08 0.14 -0.04 3.93 4.03 1xlwA1 ASP 54 H 0.13 0.05 0.12 -0.55 8.40 8.15 1xlwA1 ASP 54 HA 0.12 0.00 0.31 -0.75 4.63 4.32 1xlwA1 ASP 54 HB2 0.15 0.34 0.38 -0.04 2.71 3.54 1xlwA1 ASP 54 HB3 0.09 -0.08 0.20 -0.04 2.70 2.88 1xlwA1 ILE 55 H 0.13 0.14 0.08 -0.55 8.25 8.05 1xlwA1 ILE 55 HA 0.36 0.22 0.59 -0.75 4.18 4.59 1xlwA1 ILE 55 HB 0.10 -0.04 0.06 -0.04 1.89 1.96 1xlwA1 ILE 55 HG12 0.16 0.05 -0.22 -0.04 1.49 1.43 1xlwA1 ILE 55 HG13 0.13 -0.15 -0.22 -0.04 1.21 0.93 1xlwA1 ILE 55 HG23 0.17 0.00 -0.38 -0.04 0.93 0.68 1xlwA1 ILE 55 HD13 0.08 0.01 -0.09 -0.04 0.88 0.84 1xlwA1 TRP 56 H 0.67 0.69 0.24 -0.55 7.97 9.02 1xlwA1 TRP 56 HA -0.17 0.02 0.71 -0.75 4.62 4.43 1xlwA1 TRP 56 HB2 -0.98 0.02 0.09 -0.04 3.23 2.32 1xlwA1 TRP 56 HB3 0.05 0.01 0.16 -0.04 3.23 3.41 1xlwA1 TRP 56 HD1 -0.02 -0.13 -0.80 -0.04 7.22 6.22 1xlwA1 TRP 56 HE1 -0.09 0.23 0.02 -0.04 10.20 10.32 1xlwA1 TRP 56 HE3 -1.24 0.00 -0.01 -0.04 7.59 6.30 1xlwA1 TRP 56 HZ2 -0.02 0.00 0.02 -0.04 7.44 7.40 1xlwA1 TRP 56 HZ3 -0.30 -0.02 0.00 -0.04 7.13 6.76 1xlwA1 TRP 56 HH2 -0.00 -0.05 0.00 -0.04 7.19 7.10 1xlwA1 ASN 57 H -0.50 0.17 0.17 -0.55 8.53 7.82 1xlwA1 ASN 57 HA 0.07 0.11 0.69 -0.75 4.76 4.88 1xlwA1 ASN 57 HB2 -0.27 -0.02 0.23 -0.04 2.88 2.78 1xlwA1 ASN 57 HB3 -0.10 -0.02 0.06 -0.04 2.79 2.68 1xlwA1 ASN 57 HD21 -0.07 -0.03 0.02 -0.04 7.03 6.90 1xlwA1 ASN 57 HD22 -0.14 -0.03 0.05 -0.04 7.74 7.58 1xlwA1 ALA 58 H 0.24 0.65 0.24 -0.55 8.40 8.98 1xlwA1 ALA 58 HA 0.24 0.27 0.76 -0.75 4.34 4.85 1xlwA1 ALA 58 HB3 0.29 -0.03 -0.12 -0.04 1.41 1.52 1xlwA1 THR 59 H -0.02 0.23 -0.14 -0.55 8.28 7.80 1xlwA1 THR 59 HA -0.12 0.17 0.73 -0.75 4.39 4.42 1xlwA1 THR 59 HB -0.08 -0.05 0.06 -0.04 4.32 4.21 1xlwA1 THR 59 HG23 -0.06 0.00 -0.30 -0.04 1.22 0.82 1xlwA1 LYS 60 H -0.07 0.32 0.05 -0.55 8.42 8.17 1xlwA1 LYS 60 HA -0.17 0.06 0.39 -0.75 4.32 3.85 1xlwA1 LYS 60 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.86 1xlwA1 LYS 60 HB3 -0.07 0.06 -0.05 -0.04 1.79 1.69 1xlwA1 LYS 60 HG2 -0.07 -0.08 -0.09 -0.04 1.46 1.18 1xlwA1 LYS 60 HG3 -0.05 0.15 -0.24 -0.04 1.46 1.28 1xlwA1 LYS 60 HD2 -0.06 -0.04 -0.07 -0.04 1.69 1.49 1xlwA1 LYS 60 HD3 -0.07 -0.02 -0.05 -0.04 1.68 1.50 1xlwA1 LYS 60 HE2 -0.02 0.10 -0.03 -0.04 2.99 3.00 1xlwA1 LYS 60 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1xlwA1 TYR 61 H -0.08 0.09 0.02 -0.55 8.29 7.77 1xlwA1 TYR 61 HA -0.04 -0.06 0.32 -0.75 4.56 4.03 1xlwA1 TYR 61 HB2 -0.01 0.00 0.02 -0.04 3.06 3.03 1xlwA1 TYR 61 HB3 -0.00 0.08 -0.09 -0.04 2.98 2.93 1xlwA1 TYR 61 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.06 1xlwA1 TYR 61 HE2 0.17 0.01 -0.09 -0.04 6.85 6.89 1xlwA1 ALA 62 H 0.09 -0.01 0.04 -0.55 8.40 7.96 1xlwA1 ALA 62 HA -0.15 0.14 0.51 -0.75 4.34 4.08 1xlwA1 ALA 62 HB3 -0.47 0.01 0.02 -0.04 1.41 0.93 1xlwA1 ASN 63 H -0.17 0.09 0.08 -0.55 8.53 8.00 1xlwA1 ASN 63 HA -0.02 0.03 0.40 -0.75 4.76 4.42 1xlwA1 ASN 63 HB2 0.04 0.14 0.04 -0.04 2.88 3.06 1xlwA1 ASN 63 HB3 0.01 0.13 -0.13 -0.04 2.79 2.76 1xlwA1 ASN 63 HD21 -0.00 -0.10 -0.01 -0.04 7.03 6.88 1xlwA1 ASN 63 HD22 0.05 0.33 0.04 -0.04 7.74 8.13 1xlwA1 SER 64 H -0.01 0.38 0.02 -0.55 8.46 8.31 1xlwA1 SER 64 HA 0.02 -0.00 0.63 -0.75 4.49 4.38 1xlwA1 SER 64 HB2 -0.03 0.09 -0.06 -0.04 3.95 3.90 1xlwA1 SER 64 HB3 -0.05 0.07 0.08 -0.04 3.93 3.98 1xlwA1 CYS 65 H 0.02 0.08 0.06 -0.55 8.50 8.11 1xlwA1 CYS 65 HA 0.02 0.32 0.26 -0.75 4.58 4.43 1xlwA1 CYS 65 HB2 0.02 0.06 0.03 -0.04 2.97 3.03 1xlwA1 CYS 65 HB3 0.02 -0.05 0.02 -0.04 2.97 2.93 1xlwA1 GLN 67 HA 0.04 -0.11 0.23 -0.75 4.36 3.76 1xlwA1 GLN 67 HB2 0.02 0.11 0.11 -0.04 2.15 2.35 1xlwA1 GLN 67 HB3 0.02 -0.05 -0.30 -0.04 2.02 1.65 1xlwA1 GLN 67 HG2 -0.00 0.14 0.82 -0.04 2.40 3.31 1xlwA1 GLN 67 HG3 0.00 -0.03 -0.07 -0.04 2.39 2.25 1xlwA1 GLN 67 HE21 -0.11 0.34 0.07 -0.04 6.97 7.23 1xlwA1 GLN 67 HE22 -0.03 0.37 0.03 -0.04 7.69 8.02 1xlwA1 ASN 68 H 0.04 0.07 0.13 -0.55 8.53 8.22 1xlwA1 ASN 68 HA 0.03 0.06 0.67 -0.75 4.76 4.76 1xlwA1 ASN 68 HB2 0.03 -0.02 0.07 -0.04 2.88 2.92 1xlwA1 ASN 68 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 1xlwA1 ASN 68 HD21 0.04 0.33 0.11 -0.04 7.03 7.47 1xlwA1 ASN 68 HD22 0.04 -0.06 0.06 -0.04 7.74 7.74 1xlwA1 ILE 69 H 0.03 0.14 0.16 -0.55 8.25 8.03 1xlwA1 ILE 69 HA 0.04 0.17 0.84 -0.75 4.18 4.48 1xlwA1 ILE 69 HB 0.03 -0.02 0.06 -0.04 1.89 1.92 1xlwA1 ILE 69 HG12 0.02 0.00 -0.02 -0.04 1.49 1.45 1xlwA1 ILE 69 HG13 0.03 -0.02 0.03 -0.04 1.21 1.21 1xlwA1 ILE 69 HG23 0.05 -0.04 -0.30 -0.04 0.93 0.60 1xlwA1 ILE 69 HD13 0.01 0.03 -0.21 -0.04 0.88 0.67 1xlwA1 ASP 70 H 0.08 0.18 0.08 -0.55 8.40 8.20 1xlwA1 ASP 70 HA 0.10 0.10 0.69 -0.75 4.63 4.77 1xlwA1 ASP 70 HB2 0.12 0.07 0.09 -0.04 2.71 2.95 1xlwA1 ASP 70 HB3 0.18 0.04 0.15 -0.04 2.70 3.03 1xlwA1 GLN 71 H 0.06 0.30 0.14 -0.55 8.47 8.43 1xlwA1 GLN 71 HA 0.06 0.15 0.67 -0.75 4.36 4.49 1xlwA1 GLN 71 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 1xlwA1 GLN 71 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 1xlwA1 GLN 71 HG2 0.03 -0.01 -0.08 -0.04 2.40 2.31 1xlwA1 GLN 71 HG3 0.04 0.04 -0.23 -0.04 2.39 2.19 1xlwA1 GLN 71 HE21 0.03 0.01 0.03 -0.04 6.97 6.99 1xlwA1 GLN 71 HE22 0.03 -0.04 0.03 -0.04 7.69 7.67 1xlwA1 SER 72 H 0.07 0.06 -0.27 -0.55 8.46 7.77 1xlwA1 SER 72 HA -0.24 0.13 0.36 -0.75 4.49 3.98 1xlwA1 SER 72 HB2 -0.28 -0.05 0.00 -0.04 3.95 3.58 1xlwA1 SER 72 HB3 -1.20 0.05 0.01 -0.04 3.93 2.75 1xlwA1 PHE 73 H 0.12 0.05 -0.39 -0.55 8.34 7.57 1xlwA1 PHE 73 HA 0.03 0.30 0.91 -0.75 4.62 5.10 1xlwA1 PHE 73 HB2 0.24 -0.10 0.09 -0.04 3.15 3.33 1xlwA1 PHE 73 HB3 0.07 -0.01 0.08 -0.04 3.06 3.16 1xlwA1 PHE 73 HD2 0.13 -0.00 -0.05 -0.04 7.28 7.31 1xlwA1 PHE 73 HE2 -0.30 -0.01 -0.05 -0.04 7.38 6.99 1xlwA1 PHE 73 HZ -0.15 0.12 -0.02 -0.04 7.32 7.22 1xlwA1 PRO 74 HA 0.09 -0.01 0.32 -0.51 4.44 4.33 1xlwA1 PRO 74 HB2 0.05 0.02 -0.01 -0.04 2.28 2.30 1xlwA1 PRO 74 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1xlwA1 PRO 74 HG2 0.03 0.03 0.04 -0.04 2.03 2.08 1xlwA1 PRO 74 HG3 0.03 0.10 0.04 -0.04 2.03 2.16 1xlwA1 PRO 74 HD2 0.05 0.10 0.03 -0.04 3.68 3.82 1xlwA1 PRO 74 HD3 0.00 0.32 -0.42 -0.04 3.65 3.52 1xlwA1 GLY 75 H 0.06 0.13 0.16 -0.55 8.43 8.23 1xlwA1 GLY 75 HA2 0.04 0.01 0.34 -0.51 4.01 3.88 1xlwA1 GLY 75 HA3 0.05 0.13 0.45 -0.51 4.01 4.13 1xlwA1 PHE 76 H 0.19 0.46 -0.24 -0.55 8.34 8.19 1xlwA1 PHE 76 HA -0.10 0.14 0.79 -0.75 4.62 4.70 1xlwA1 PHE 76 HB2 -0.08 0.11 -0.04 -0.04 3.15 3.10 1xlwA1 PHE 76 HB3 -0.04 0.14 0.15 -0.04 3.06 3.28 1xlwA1 PHE 76 HD2 -0.42 0.06 0.03 -0.04 7.28 6.90 1xlwA1 PHE 76 HE2 -1.97 0.13 -0.04 -0.04 7.38 5.45 1xlwA1 PHE 76 HZ -1.17 0.08 -0.40 -0.04 7.32 5.79 1xlwA1 HIS 77 H -0.25 0.28 0.17 -0.55 8.41 8.06 1xlwA1 HIS 77 HA -0.30 0.07 0.27 -0.75 4.63 3.92 1xlwA1 HIS 77 HB2 -0.25 0.08 0.10 -0.04 3.26 3.16 1xlwA1 HIS 77 HB3 -0.43 0.03 0.08 -0.04 3.20 2.83 1xlwA1 HIS 77 HD2 -0.21 0.02 -0.02 -0.04 6.97 6.71 1xlwA1 HIS 77 HE1 -0.18 -0.00 -0.04 -0.04 7.75 7.48 1xlwA1 GLY 78 H -2.50 0.12 -0.24 -0.55 8.43 5.27 1xlwA1 GLY 78 HA2 -0.58 0.06 0.28 -0.51 4.01 3.27 1xlwA1 GLY 78 HA3 -2.06 0.04 0.22 -0.51 4.01 1.70 1xlwA1 SER 79 H -0.49 0.20 -0.28 -0.55 8.46 7.34 1xlwA1 SER 79 HA 0.68 0.18 0.81 -0.75 4.49 5.41 1xlwA1 SER 79 HB2 0.57 -0.01 -0.01 -0.04 3.95 4.46 1xlwA1 SER 79 HB3 0.80 -0.02 -0.03 -0.04 3.93 4.64 1xlwA1 GLU 80 H -0.14 0.43 0.04 -0.55 8.60 8.38 1xlwA1 GLU 80 HA 0.04 0.08 0.41 -0.75 4.29 4.06 1xlwA1 GLU 80 HB2 -0.08 -0.01 -0.09 -0.04 2.09 1.87 1xlwA1 GLU 80 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.93 1xlwA1 GLU 80 HG2 0.07 0.04 -0.02 -0.04 2.34 2.38 1xlwA1 GLU 80 HG3 0.06 0.20 0.06 -0.04 2.34 2.62 1xlwA1 MET 81 H -0.49 0.53 -0.22 -0.55 8.47 7.74 1xlwA1 MET 81 HA -0.36 0.06 0.44 -0.75 4.52 3.90 1xlwA1 MET 81 HB2 -0.76 -0.11 0.05 -0.04 2.15 1.29 1xlwA1 MET 81 HB3 -1.26 0.03 0.09 -0.04 2.03 0.85 1xlwA1 MET 81 HG2 -0.70 0.15 -0.15 -0.04 2.63 1.89 1xlwA1 MET 81 HG3 -2.01 -0.03 -0.31 -0.04 2.56 0.17 1xlwA1 MET 81 HE3 -1.08 -0.03 -0.08 -0.04 2.10 0.86 1xlwA1 TRP 82 H -0.09 0.29 -0.53 -0.55 7.97 7.09 1xlwA1 TRP 82 HA -0.14 0.04 0.69 -0.75 4.62 4.46 1xlwA1 TRP 82 HB2 0.00 0.15 0.06 -0.04 3.23 3.40 1xlwA1 TRP 82 HB3 -0.04 -0.08 0.07 -0.04 3.23 3.13 1xlwA1 TRP 82 HD1 0.14 0.10 0.15 -0.04 7.22 7.57 1xlwA1 TRP 82 HE1 0.27 0.04 0.05 -0.04 10.20 10.51 1xlwA1 TRP 82 HE3 -0.12 0.03 0.01 -0.04 7.59 7.48 1xlwA1 TRP 82 HZ2 -1.23 -0.03 -0.09 -0.04 7.44 6.05 1xlwA1 TRP 82 HZ3 -0.06 -0.04 -0.02 -0.04 7.13 6.96 1xlwA1 TRP 82 HH2 -0.36 0.09 0.06 -0.04 7.19 6.94 1xlwA1 ASN 83 H 0.05 0.21 -0.10 -0.55 8.53 8.14 1xlwA1 ASN 83 HA 0.05 0.02 0.52 -0.75 4.76 4.60 1xlwA1 ASN 83 HB2 0.01 0.12 0.14 -0.04 2.88 3.11 1xlwA1 ASN 83 HB3 0.02 0.07 0.06 -0.04 2.79 2.90 1xlwA1 ASN 83 HD21 0.11 0.29 0.03 -0.04 7.03 7.42 1xlwA1 ASN 83 HD22 0.05 -0.04 0.03 -0.04 7.74 7.74 1xlwA1 PRO 84 HA -0.08 -0.04 0.37 -0.51 4.44 4.17 1xlwA1 PRO 84 HB2 -0.03 0.09 -0.03 -0.04 2.28 2.26 1xlwA1 PRO 84 HB3 -0.06 0.00 0.06 -0.04 2.02 1.98 1xlwA1 PRO 84 HG2 -0.02 0.11 0.04 -0.04 2.03 2.12 1xlwA1 PRO 84 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 1xlwA1 PRO 84 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 1xlwA1 PRO 84 HD3 0.00 0.10 0.23 -0.04 3.65 3.94 1xlwA1 ASN 85 H -0.10 0.05 0.04 -0.55 8.53 7.98 1xlwA1 ASN 85 HA -0.05 0.19 0.70 -0.75 4.76 4.85 1xlwA1 ASN 85 HB2 -0.07 -0.02 0.10 -0.04 2.88 2.85 1xlwA1 ASN 85 HB3 -0.10 0.09 -0.11 -0.04 2.79 2.63 1xlwA1 ASN 85 HD21 -0.21 0.51 -0.14 -0.04 7.03 7.14 1xlwA1 ASN 85 HD22 -0.09 -0.06 -0.03 -0.04 7.74 7.51 1xlwA1 THR 86 H -0.05 0.26 -0.10 -0.55 8.28 7.84 1xlwA1 THR 86 HA -0.02 0.11 0.56 -0.75 4.39 4.29 1xlwA1 THR 86 HB -0.07 -0.24 -0.25 -0.04 4.32 3.72 1xlwA1 THR 86 HG23 -0.02 0.09 -0.11 -0.04 1.22 1.13 1xlwA1 ASP 87 H -0.02 0.13 0.04 -0.55 8.40 8.00 1xlwA1 ASP 87 HA -0.01 0.02 0.34 -0.75 4.63 4.22 1xlwA1 ASP 87 HB2 -0.02 -0.03 -0.07 -0.04 2.71 2.56 1xlwA1 ASP 87 HB3 -0.01 0.11 -0.05 -0.04 2.70 2.71 1xlwA1 LEU 88 H -0.01 0.06 0.16 -0.55 8.37 8.04 1xlwA1 LEU 88 HA -0.00 0.39 0.57 -0.75 4.35 4.55 1xlwA1 LEU 88 HB2 -0.00 -0.11 -0.01 -0.04 1.64 1.47 1xlwA1 LEU 88 HB3 -0.00 0.10 -0.18 -0.04 1.64 1.52 1xlwA1 LEU 88 HG -0.01 -0.12 0.02 -0.04 1.64 1.49 1xlwA1 LEU 88 HD13 0.00 0.03 -0.12 -0.04 0.93 0.80 1xlwA1 LEU 88 HD23 -0.01 0.06 -0.12 -0.04 0.89 0.77 1xlwA1 SER 89 H 0.01 0.59 0.24 -0.55 8.46 8.75 1xlwA1 SER 89 HA 0.00 -0.00 0.53 -0.75 4.49 4.27 1xlwA1 SER 89 HB2 0.01 0.14 -0.20 -0.04 3.95 3.86 1xlwA1 SER 89 HB3 0.02 0.14 -0.25 -0.04 3.93 3.80 1xlwA1 GLU 90 H -0.01 0.15 0.10 -0.55 8.60 8.29 1xlwA1 GLU 90 HA -0.02 0.09 0.59 -0.75 4.29 4.20 1xlwA1 GLU 90 HB2 -0.03 -0.05 0.02 -0.04 2.09 1.99 1xlwA1 GLU 90 HB3 -0.06 0.15 0.02 -0.04 1.99 2.05 1xlwA1 GLU 90 HG2 -0.06 0.02 0.07 -0.04 2.34 2.32 1xlwA1 GLU 90 HG3 -0.04 -0.06 0.10 -0.04 2.34 2.29 1xlwA1 ASP 91 H 0.02 0.03 -0.32 -0.55 8.40 7.59 1xlwA1 ASP 91 HA 0.03 0.06 0.58 -0.75 4.63 4.55 1xlwA1 ASP 91 HB2 0.04 -0.02 0.02 -0.04 2.71 2.71 1xlwA1 ASP 91 HB3 0.07 -0.01 0.10 -0.04 2.70 2.81 1xlwA1 CYS 92 H 0.02 0.19 -0.03 -0.55 8.50 8.13 1xlwA1 CYS 92 HA 0.30 0.24 0.63 -0.75 4.58 4.99 1xlwA1 CYS 92 HB2 0.10 -0.06 -0.36 -0.04 2.97 2.62 1xlwA1 CYS 92 HB3 0.07 0.28 -0.70 -0.04 2.97 2.57 1xlwA1 LEU 93 H -0.18 0.03 -0.02 -0.55 8.37 7.65 1xlwA1 LEU 93 HA -0.16 0.25 0.55 -0.75 4.35 4.24 1xlwA1 LEU 93 HB2 -0.54 0.02 0.09 -0.04 1.64 1.17 1xlwA1 LEU 93 HB3 -1.00 0.02 0.05 -0.04 1.64 0.67 1xlwA1 LEU 93 HG -0.17 -0.07 0.05 -0.04 1.64 1.41 1xlwA1 LEU 93 HD13 -0.16 0.05 0.00 -0.04 0.93 0.78 1xlwA1 LEU 93 HD23 -0.00 0.00 -0.17 -0.04 0.89 0.68 1xlwA1 TYR 94 H 0.22 0.51 0.31 -0.55 8.29 8.79 1xlwA1 TYR 94 HA -0.02 0.24 0.87 -0.75 4.56 4.90 1xlwA1 TYR 94 HB2 0.05 -0.05 -0.11 -0.04 3.06 2.91 1xlwA1 TYR 94 HB3 -0.02 -0.04 -0.16 -0.04 2.98 2.71 1xlwA1 TYR 94 HD2 -0.08 0.08 -0.64 -0.04 7.15 6.46 1xlwA1 TYR 94 HE2 0.03 0.06 -0.34 -0.04 6.85 6.56 1xlwA1 LEU 95 H 0.01 0.75 0.32 -0.55 8.37 8.91 1xlwA1 LEU 95 HA 0.05 0.11 1.02 -0.75 4.35 4.78 1xlwA1 LEU 95 HB2 -0.22 0.14 0.18 -0.04 1.64 1.70 1xlwA1 LEU 95 HB3 -0.28 -0.04 -0.06 -0.04 1.64 1.21 1xlwA1 LEU 95 HG -0.54 0.10 -0.07 -0.04 1.64 1.09 1xlwA1 LEU 95 HD13 -0.95 -0.01 -0.33 -0.04 0.93 -0.41 1xlwA1 LEU 95 HD23 -0.89 -0.00 -0.11 -0.04 0.89 -0.15 1xlwA1 ASN 96 H -0.03 0.72 0.48 -0.55 8.53 9.16 1xlwA1 ASN 96 HA -0.24 0.28 1.13 -0.75 4.76 5.19 1xlwA1 ASN 96 HB2 -0.16 -0.04 0.07 -0.04 2.88 2.71 1xlwA1 ASN 96 HB3 -0.86 0.04 0.01 -0.04 2.79 1.95 1xlwA1 ASN 96 HD21 0.30 -0.08 -0.22 -0.04 7.03 6.98 1xlwA1 ASN 96 HD22 0.33 0.05 -0.09 -0.04 7.74 7.99 1xlwA1 VAL 97 H -0.31 0.69 0.36 -0.55 8.24 8.43 1xlwA1 VAL 97 HA 0.02 0.34 1.08 -0.75 4.13 4.82 1xlwA1 VAL 97 HB -0.19 -0.06 0.10 -0.04 2.12 1.93 1xlwA1 VAL 97 HG13 -0.18 0.01 -0.16 -0.04 0.97 0.60 1xlwA1 VAL 97 HG23 -0.31 -0.01 -0.23 -0.04 0.95 0.36 1xlwA1 TRP 98 H 0.47 0.77 0.36 -0.55 7.97 9.03 1xlwA1 TRP 98 HA 0.12 0.29 1.11 -0.75 4.62 5.38 1xlwA1 TRP 98 HB2 0.08 -0.05 0.09 -0.04 3.23 3.31 1xlwA1 TRP 98 HB3 0.04 0.04 -0.11 -0.04 3.23 3.16 1xlwA1 TRP 98 HD1 -0.05 0.07 -0.18 -0.04 7.22 7.01 1xlwA1 TRP 98 HE1 -0.08 0.01 -0.12 -0.04 10.20 9.97 1xlwA1 TRP 98 HE3 0.13 0.28 -0.17 -0.04 7.59 7.79 1xlwA1 TRP 98 HZ2 0.16 0.05 -0.07 -0.04 7.44 7.53 1xlwA1 TRP 98 HZ3 0.19 0.05 -0.17 -0.04 7.13 7.17 1xlwA1 TRP 98 HH2 0.25 0.17 -0.05 -0.04 7.19 7.52 1xlwA1 ILE 99 H 0.30 0.77 0.31 -0.55 8.25 9.08 1xlwA1 ILE 99 HA 0.21 0.21 0.95 -0.75 4.18 4.79 1xlwA1 ILE 99 HB 0.22 0.17 0.12 -0.04 1.89 2.36 1xlwA1 ILE 99 HG12 0.46 -0.04 -0.00 -0.04 1.49 1.87 1xlwA1 ILE 99 HG13 0.24 -0.04 -0.11 -0.04 1.21 1.26 1xlwA1 ILE 99 HG23 0.28 -0.02 -0.23 -0.04 0.93 0.91 1xlwA1 ILE 99 HD13 0.34 -0.01 0.01 -0.04 0.88 1.18 1xlwA1 PRO 100 HA 0.09 0.01 0.55 -0.51 4.44 4.58 1xlwA1 PRO 100 HB2 0.08 0.12 -0.10 -0.04 2.28 2.34 1xlwA1 PRO 100 HB3 0.07 0.12 0.07 -0.04 2.02 2.24 1xlwA1 PRO 100 HG2 0.08 0.04 -0.00 -0.04 2.03 2.11 1xlwA1 PRO 100 HG3 0.08 0.03 -0.08 -0.04 2.03 2.01 1xlwA1 PRO 100 HD2 0.13 0.11 0.15 -0.04 3.68 4.03 1xlwA1 PRO 100 HD3 0.13 0.26 0.04 -0.04 3.65 4.04 1xlwA1 ALA 101 H 0.07 0.41 0.28 -0.55 8.40 8.62 1xlwA1 ALA 101 HA 0.07 -0.03 0.43 -0.75 4.34 4.05 1xlwA1 ALA 101 HB3 0.05 -0.01 -0.07 -0.04 1.41 1.34 1xlwA1 PRO 102 HA 0.06 -0.03 0.35 -0.51 4.44 4.31 1xlwA1 PRO 102 HB2 0.04 0.17 -0.03 -0.04 2.28 2.42 1xlwA1 PRO 102 HB3 0.04 -0.06 0.10 -0.04 2.02 2.06 1xlwA1 PRO 102 HG2 0.04 0.08 0.01 -0.04 2.03 2.12 1xlwA1 PRO 102 HG3 0.04 -0.04 0.07 -0.04 2.03 2.06 1xlwA1 PRO 102 HD2 0.04 0.14 0.44 -0.04 3.68 4.27 1xlwA1 PRO 102 HD3 0.04 0.00 0.14 -0.04 3.65 3.79 1xlwA1 LYS 103 H 0.07 -0.04 0.11 -0.55 8.42 8.01 1xlwA1 LYS 103 HA 0.11 0.23 0.42 -0.75 4.32 4.32 1xlwA1 LYS 103 HB2 0.08 -0.12 0.15 -0.04 1.87 1.93 1xlwA1 LYS 103 HB3 0.05 -0.09 0.07 -0.04 1.79 1.78 1xlwA1 LYS 103 HG2 0.06 0.15 -0.11 -0.04 1.46 1.52 1xlwA1 LYS 103 HG3 0.11 0.17 0.01 -0.04 1.46 1.71 1xlwA1 LYS 103 HD2 0.07 -0.08 0.00 -0.04 1.69 1.64 1xlwA1 LYS 103 HD3 0.04 -0.12 -0.00 -0.04 1.68 1.55 1xlwA1 LYS 103 HE2 0.02 -0.05 -0.21 -0.04 2.99 2.70 1xlwA1 LYS 103 HE3 -0.05 -0.03 0.07 -0.04 2.99 2.95 1xlwA1 PRO 104 HA 0.05 0.05 0.59 -0.51 4.44 4.62 1xlwA1 PRO 104 HB2 0.06 -0.13 0.10 -0.04 2.28 2.26 1xlwA1 PRO 104 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 1xlwA1 PRO 104 HG2 0.09 0.16 0.01 -0.04 2.03 2.24 1xlwA1 PRO 104 HG3 0.10 0.00 0.02 -0.04 2.03 2.11 1xlwA1 PRO 104 HD2 0.12 0.17 0.28 -0.04 3.68 4.20 1xlwA1 PRO 104 HD3 0.11 0.24 0.19 -0.04 3.65 4.15 1xlwA1 LYS 105 H 0.04 0.03 0.14 -0.55 8.42 8.08 1xlwA1 LYS 105 HA 0.03 0.23 0.77 -0.75 4.32 4.60 1xlwA1 LYS 105 HB2 0.03 -0.04 0.09 -0.04 1.87 1.91 1xlwA1 LYS 105 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.76 1xlwA1 LYS 105 HG2 0.03 0.08 -0.20 -0.04 1.46 1.33 1xlwA1 LYS 105 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.40 1xlwA1 LYS 105 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.61 1xlwA1 LYS 105 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 1xlwA1 LYS 105 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.89 1xlwA1 LYS 105 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1xlwA1 ASN 106 H 0.04 0.00 -0.09 -0.55 8.53 7.93 1xlwA1 ASN 106 HA 0.03 0.19 0.31 -0.75 4.76 4.54 1xlwA1 ASN 106 HB2 0.02 -0.04 -0.42 -0.04 2.88 2.41 1xlwA1 ASN 106 HB3 0.03 -0.05 0.10 -0.04 2.79 2.82 1xlwA1 ASN 106 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1xlwA1 ASN 106 HD22 0.02 -0.04 -0.00 -0.04 7.74 7.68 1xlwA1 ALA 107 H 0.05 0.80 0.17 -0.55 8.40 8.87 1xlwA1 ALA 107 HA 0.03 0.02 0.54 -0.75 4.34 4.18 1xlwA1 ALA 107 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 1xlwA1 THR 108 H -0.01 0.10 0.27 -0.55 8.28 8.09 1xlwA1 THR 108 HA -0.01 0.20 0.76 -0.75 4.39 4.59 1xlwA1 THR 108 HB -0.07 -0.05 0.15 -0.04 4.32 4.30 1xlwA1 THR 108 HG23 -0.08 -0.01 -0.33 -0.04 1.22 0.76 1xlwA1 VAL 109 H 0.01 0.87 0.45 -0.55 8.24 9.03 1xlwA1 VAL 109 HA 0.06 0.22 0.92 -0.75 4.13 4.58 1xlwA1 VAL 109 HB 0.06 -0.01 0.10 -0.04 2.12 2.23 1xlwA1 VAL 109 HG13 0.11 -0.03 -0.22 -0.04 0.97 0.80 1xlwA1 VAL 109 HG23 0.06 0.01 -0.16 -0.04 0.95 0.83 1xlwA1 LEU 110 H 0.08 0.82 0.35 -0.55 8.37 9.08 1xlwA1 LEU 110 HA 0.03 0.26 0.87 -0.75 4.35 4.75 1xlwA1 LEU 110 HB2 -0.03 0.07 0.14 -0.04 1.64 1.77 1xlwA1 LEU 110 HB3 -0.23 -0.09 0.02 -0.04 1.64 1.30 1xlwA1 LEU 110 HG -0.38 0.00 -0.06 -0.04 1.64 1.16 1xlwA1 LEU 110 HD13 -0.08 0.06 -0.35 -0.04 0.93 0.52 1xlwA1 LEU 110 HD23 -0.32 -0.02 -0.16 -0.04 0.89 0.35 1xlwA1 ILE 111 H 0.22 0.76 0.26 -0.55 8.25 8.94 1xlwA1 ILE 111 HA 0.29 0.27 1.21 -0.75 4.18 5.20 1xlwA1 ILE 111 HB 0.07 -0.03 0.09 -0.04 1.89 1.98 1xlwA1 ILE 111 HG12 0.13 -0.02 -0.11 -0.04 1.49 1.45 1xlwA1 ILE 111 HG13 0.12 -0.03 -0.28 -0.04 1.21 0.98 1xlwA1 ILE 111 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.68 1xlwA1 ILE 111 HD13 0.06 0.01 -0.08 -0.04 0.88 0.83 1xlwA1 TRP 112 H 0.48 0.80 0.39 -0.55 7.97 9.10 1xlwA1 TRP 112 HA -0.30 0.22 0.79 -0.75 4.62 4.58 1xlwA1 TRP 112 HB2 -0.05 0.01 0.03 -0.04 3.23 3.17 1xlwA1 TRP 112 HB3 0.11 -0.01 0.19 -0.04 3.23 3.49 1xlwA1 TRP 112 HD1 -0.15 -0.01 -0.12 -0.04 7.22 6.90 1xlwA1 TRP 112 HE1 -1.80 -0.07 -0.11 -0.04 10.20 8.18 1xlwA1 TRP 112 HE3 -2.69 0.09 -0.22 -0.04 7.59 4.73 1xlwA1 TRP 112 HZ2 -0.26 -0.10 -0.05 -0.04 7.44 6.99 1xlwA1 TRP 112 HZ3 -0.21 -0.00 -0.26 -0.04 7.13 6.62 1xlwA1 TRP 112 HH2 0.03 -0.11 -0.17 -0.04 7.19 6.90 1xlwA1 ILE 113 H -1.05 0.59 0.43 -0.55 8.25 7.67 1xlwA1 ILE 113 HA -0.43 0.16 1.00 -0.75 4.18 4.15 1xlwA1 ILE 113 HB -0.47 -0.00 0.19 -0.04 1.89 1.57 1xlwA1 ILE 113 HG12 -0.25 0.05 -0.15 -0.04 1.49 1.11 1xlwA1 ILE 113 HG13 -0.25 0.11 -0.22 -0.04 1.21 0.80 1xlwA1 ILE 113 HG23 -0.44 0.00 -0.02 -0.04 0.93 0.43 1xlwA1 ILE 113 HD13 -0.23 -0.01 -0.11 -0.04 0.88 0.50 1xlwA1 TYR 114 H -0.53 0.22 0.11 -0.55 8.29 7.54 1xlwA1 TYR 114 HA -0.62 -0.04 0.45 -0.75 4.56 3.58 1xlwA1 TYR 114 HB2 0.14 0.02 0.12 -0.04 3.06 3.31 1xlwA1 TYR 114 HB3 -0.04 0.03 0.01 -0.04 2.98 2.94 1xlwA1 TYR 114 HD2 0.07 0.13 -0.26 -0.04 7.15 7.05 1xlwA1 TYR 114 HE2 -0.25 0.07 -0.03 -0.04 6.85 6.60 1xlwA1 GLY 115 H 0.07 0.05 0.25 -0.55 8.43 8.25 1xlwA1 GLY 115 HA2 -0.10 0.06 0.86 -0.51 4.01 4.32 1xlwA1 GLY 115 HA3 -0.08 -0.01 0.58 -0.51 4.01 3.99 1xlwA1 GLY 116 H -0.15 -0.18 0.30 -0.55 8.43 7.86 1xlwA1 GLY 116 HA2 -0.09 0.07 0.33 -0.51 4.01 3.81 1xlwA1 GLY 116 HA3 0.01 0.48 0.63 -0.51 4.01 4.62 1xlwA1 GLY 117 H -0.28 -0.20 0.27 -0.55 8.43 7.67 1xlwA1 GLY 117 HA2 -0.30 0.06 0.35 -0.51 4.01 3.62 1xlwA1 GLY 117 HA3 -0.14 0.21 0.30 -0.51 4.01 3.87 1xlwA1 PHE 118 H -0.27 -0.03 -0.29 -0.55 8.34 7.20 1xlwA1 PHE 118 HA 0.19 0.06 0.21 -0.75 4.62 4.32 1xlwA1 PHE 118 HB2 -0.19 0.25 0.25 -0.04 3.15 3.42 1xlwA1 PHE 118 HB3 -0.58 0.00 0.25 -0.04 3.06 2.70 1xlwA1 PHE 118 HD2 -0.03 0.09 -0.14 -0.04 7.28 7.15 1xlwA1 PHE 118 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 1xlwA1 PHE 118 HZ -0.03 -0.07 -0.07 -0.04 7.32 7.12 1xlwA1 GLN 119 H 0.09 0.38 -0.22 -0.55 8.47 8.17 1xlwA1 GLN 119 HA 0.20 -0.06 0.96 -0.75 4.36 4.70 1xlwA1 GLN 119 HB2 0.05 0.08 -0.02 -0.04 2.15 2.22 1xlwA1 GLN 119 HB3 0.10 -0.08 0.07 -0.04 2.02 2.07 1xlwA1 GLN 119 HG2 0.06 0.20 -0.01 -0.04 2.40 2.61 1xlwA1 GLN 119 HG3 0.06 -0.02 0.00 -0.04 2.39 2.39 1xlwA1 GLN 119 HE21 0.17 0.52 -0.13 -0.04 6.97 7.49 1xlwA1 GLN 119 HE22 0.16 0.55 -0.02 -0.04 7.69 8.35 1xlwA1 THR 120 H 0.06 0.26 0.19 -0.55 8.28 8.24 1xlwA1 THR 120 HA 0.02 0.24 0.75 -0.75 4.39 4.65 1xlwA1 THR 120 HB 0.00 -0.04 0.17 -0.04 4.32 4.42 1xlwA1 THR 120 HG23 0.02 0.02 -0.17 -0.04 1.22 1.04 1xlwA1 GLY 121 H -0.08 0.17 0.14 -0.55 8.43 8.12 1xlwA1 GLY 121 HA2 -0.15 0.03 0.40 -0.51 4.01 3.78 1xlwA1 GLY 121 HA3 -0.29 0.30 0.91 -0.51 4.01 4.42 1xlwA1 THR 122 H -0.45 0.28 0.23 -0.55 8.28 7.79 1xlwA1 THR 122 HA -0.68 0.15 0.48 -0.75 4.39 3.59 1xlwA1 THR 122 HB -0.20 0.26 -0.02 -0.04 4.32 4.32 1xlwA1 THR 122 HG23 -0.14 -0.08 -0.12 -0.04 1.22 0.85 1xlwA1 SER 123 H 0.14 0.24 0.07 -0.55 8.46 8.36 1xlwA1 SER 123 HA 0.49 0.12 0.50 -0.75 4.49 4.85 1xlwA1 SER 123 HB2 0.41 0.02 0.03 -0.04 3.95 4.36 1xlwA1 SER 123 HB3 0.47 0.18 -0.10 -0.04 3.93 4.44 1xlwA1 SER 124 H -0.10 0.02 -0.48 -0.55 8.46 7.36 1xlwA1 SER 124 HA -0.72 0.21 0.23 -0.75 4.49 3.46 1xlwA1 SER 124 HB2 -1.10 0.04 -0.02 -0.04 3.95 2.82 1xlwA1 SER 124 HB3 -0.73 -0.00 -0.11 -0.04 3.93 3.05 1xlwA1 LEU 125 H -0.13 0.16 -0.30 -0.55 8.37 7.55 1xlwA1 LEU 125 HA -0.25 0.09 0.47 -0.75 4.35 3.90 1xlwA1 LEU 125 HB2 -1.02 -0.06 -0.00 -0.04 1.64 0.51 1xlwA1 LEU 125 HB3 -0.56 -0.01 0.10 -0.04 1.64 1.12 1xlwA1 LEU 125 HG -0.14 0.08 0.06 -0.04 1.64 1.61 1xlwA1 LEU 125 HD13 -0.16 0.05 0.08 -0.04 0.93 0.86 1xlwA1 LEU 125 HD23 -0.17 0.03 -0.16 -0.04 0.89 0.55 1xlwA1 HIS 126 H -0.14 0.21 0.18 -0.55 8.41 8.11 1xlwA1 HIS 126 HA -0.12 0.13 0.47 -0.75 4.63 4.36 1xlwA1 HIS 126 HB2 -0.12 0.08 0.14 -0.04 3.26 3.31 1xlwA1 HIS 126 HB3 -0.22 -0.02 0.12 -0.04 3.20 3.04 1xlwA1 HIS 126 HD2 -0.11 -0.02 -0.10 -0.04 6.97 6.70 1xlwA1 HIS 126 HE1 0.06 0.00 -0.01 -0.04 7.75 7.76 1xlwA1 VAL 127 H -0.50 0.13 -0.22 -0.55 8.24 7.10 1xlwA1 VAL 127 HA -0.46 0.12 0.45 -0.75 4.13 3.48 1xlwA1 VAL 127 HB -0.33 -0.09 -0.02 -0.04 2.12 1.64 1xlwA1 VAL 127 HG13 -0.33 0.00 -0.04 -0.04 0.97 0.55 1xlwA1 VAL 127 HG23 -0.83 0.02 -0.11 -0.04 0.95 -0.01 1xlwA1 TYR 128 H -0.58 0.31 -0.72 -0.55 8.29 6.76 1xlwA1 TYR 128 HA -2.48 0.14 0.69 -0.75 4.56 2.16 1xlwA1 TYR 128 HB2 -0.30 0.26 -0.08 -0.04 3.06 2.90 1xlwA1 TYR 128 HB3 -0.70 -0.02 0.08 -0.04 2.98 2.30 1xlwA1 TYR 128 HD2 -0.44 0.11 -0.21 -0.04 7.15 6.58 1xlwA1 TYR 128 HE2 0.25 0.01 -0.00 -0.04 6.85 7.06 1xlwA1 ASP 129 H -0.45 0.28 -0.36 -0.55 8.40 7.32 1xlwA1 ASP 129 HA -0.27 0.07 0.38 -0.75 4.63 4.06 1xlwA1 ASP 129 HB2 -0.16 0.16 0.16 -0.04 2.71 2.83 1xlwA1 ASP 129 HB3 -0.21 -0.04 0.16 -0.04 2.70 2.57 1xlwA1 GLY 130 H -2.51 0.22 0.14 -0.55 8.43 5.73 1xlwA1 GLY 130 HA2 -0.30 0.10 0.23 -0.51 4.01 3.53 1xlwA1 GLY 130 HA3 -1.10 0.09 0.26 -0.51 4.01 2.75 1xlwA1 LYS 131 H -1.03 0.10 -0.56 -0.55 8.42 6.38 1xlwA1 LYS 131 HA -0.39 0.12 0.24 -0.75 4.32 3.53 1xlwA1 LYS 131 HB2 -0.23 0.04 -0.07 -0.04 1.87 1.56 1xlwA1 LYS 131 HB3 -0.28 0.00 -0.05 -0.04 1.79 1.41 1xlwA1 LYS 131 HG2 -1.20 -0.04 -0.07 -0.04 1.46 0.12 1xlwA1 LYS 131 HG3 -1.00 0.01 -0.28 -0.04 1.46 0.16 1xlwA1 LYS 131 HD2 -0.26 0.02 -0.11 -0.04 1.69 1.30 1xlwA1 LYS 131 HD3 -0.25 -0.00 -0.07 -0.04 1.68 1.31 1xlwA1 LYS 131 HE2 -0.63 0.00 -0.05 -0.04 2.99 2.28 1xlwA1 LYS 131 HE3 -0.63 -0.02 -0.07 -0.04 2.99 2.23 1xlwA1 PHE 132 H -0.63 0.23 -0.16 -0.55 8.34 7.22 1xlwA1 PHE 132 HA -0.18 0.04 0.41 -0.75 4.62 4.14 1xlwA1 PHE 132 HB2 -0.09 0.39 0.09 -0.04 3.15 3.49 1xlwA1 PHE 132 HB3 0.04 -0.02 -0.01 -0.04 3.06 3.03 1xlwA1 PHE 132 HD2 -0.39 0.12 -0.08 -0.04 7.28 6.89 1xlwA1 PHE 132 HE2 -0.26 -0.03 -0.04 -0.04 7.38 7.02 1xlwA1 PHE 132 HZ -0.07 -0.03 -0.02 -0.04 7.32 7.16 1xlwA1 LEU 133 H -0.03 0.18 -0.26 -0.55 8.37 7.71 1xlwA1 LEU 133 HA 0.01 0.04 0.31 -0.75 4.35 3.96 1xlwA1 LEU 133 HB2 -0.09 0.07 0.02 -0.04 1.64 1.60 1xlwA1 LEU 133 HB3 -0.06 0.03 -0.14 -0.04 1.64 1.43 1xlwA1 LEU 133 HG -0.12 0.02 -0.06 -0.04 1.64 1.44 1xlwA1 LEU 133 HD13 -0.38 -0.00 -0.12 -0.04 0.93 0.39 1xlwA1 LEU 133 HD23 -0.12 0.03 -0.05 -0.04 0.89 0.71 1xlwA1 ALA 134 H -0.06 0.33 -0.28 -0.55 8.40 7.85 1xlwA1 ALA 134 HA 0.06 0.37 0.35 -0.75 4.34 4.36 1xlwA1 ALA 134 HB3 0.10 -0.02 -0.13 -0.04 1.41 1.32 1xlwA1 ARG 135 H -0.02 0.50 -0.19 -0.55 8.46 8.21 1xlwA1 ARG 135 HA 0.05 0.05 0.28 -0.75 4.34 3.97 1xlwA1 ARG 135 HB2 -0.06 -0.03 0.00 -0.04 1.90 1.77 1xlwA1 ARG 135 HB3 0.05 0.03 0.10 -0.04 1.80 1.94 1xlwA1 ARG 135 HG2 0.04 -0.13 -0.26 -0.04 1.67 1.27 1xlwA1 ARG 135 HG3 0.23 0.01 -0.34 -0.04 1.67 1.53 1xlwA1 ARG 135 HD2 0.07 0.04 0.01 -0.04 3.22 3.31 1xlwA1 ARG 135 HD3 0.03 -0.11 -0.16 -0.04 3.22 2.94 1xlwA1 VAL 136 H 0.11 0.58 -0.11 -0.55 8.24 8.27 1xlwA1 VAL 136 HA 0.12 0.06 0.43 -0.75 4.13 3.98 1xlwA1 VAL 136 HB 0.11 0.09 0.07 -0.04 2.12 2.35 1xlwA1 VAL 136 HG13 0.05 -0.03 -0.11 -0.04 0.97 0.84 1xlwA1 VAL 136 HG23 0.32 -0.03 -0.02 -0.04 0.95 1.18 1xlwA1 GLU 137 H 0.05 0.60 -0.03 -0.55 8.60 8.68 1xlwA1 GLU 137 HA 0.04 0.17 0.94 -0.75 4.29 4.69 1xlwA1 GLU 137 HB2 0.01 0.10 0.03 -0.04 2.09 2.19 1xlwA1 GLU 137 HB3 0.01 -0.04 0.06 -0.04 1.99 1.97 1xlwA1 GLU 137 HG2 0.03 -0.08 -0.25 -0.04 2.34 1.99 1xlwA1 GLU 137 HG3 0.01 0.02 -0.12 -0.04 2.34 2.21 1xlwA1 ARG 138 H 0.05 0.36 -0.17 -0.55 8.46 8.15 1xlwA1 ARG 138 HA 0.06 0.19 0.39 -0.75 4.34 4.22 1xlwA1 ARG 138 HB2 0.04 0.04 -0.42 -0.04 1.90 1.52 1xlwA1 ARG 138 HB3 0.05 -0.09 0.22 -0.04 1.80 1.94 1xlwA1 ARG 138 HG2 0.06 0.02 0.02 -0.04 1.67 1.72 1xlwA1 ARG 138 HG3 0.06 0.00 -0.08 -0.04 1.67 1.60 1xlwA1 ARG 138 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 1xlwA1 ARG 138 HD3 0.05 -0.04 -0.06 -0.04 3.22 3.13 1xlwA1 VAL 139 H 0.03 0.04 -0.36 -0.55 8.24 7.40 1xlwA1 VAL 139 HA 0.03 0.17 0.87 -0.75 4.13 4.45 1xlwA1 VAL 139 HB 0.00 0.13 -0.05 -0.04 2.12 2.16 1xlwA1 VAL 139 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.79 1xlwA1 VAL 139 HG23 -0.01 -0.04 -0.31 -0.04 0.95 0.55 1xlwA1 ILE 140 H 0.07 0.53 0.20 -0.55 8.25 8.50 1xlwA1 ILE 140 HA 0.16 0.29 0.92 -0.75 4.18 4.80 1xlwA1 ILE 140 HB 0.10 -0.01 0.05 -0.04 1.89 1.99 1xlwA1 ILE 140 HG12 0.16 0.02 0.08 -0.04 1.49 1.72 1xlwA1 ILE 140 HG13 0.11 -0.03 -0.15 -0.04 1.21 1.10 1xlwA1 ILE 140 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.84 1xlwA1 ILE 140 HD13 0.13 0.01 -0.28 -0.04 0.88 0.71 1xlwA1 VAL 141 H 0.29 0.45 0.28 -0.55 8.24 8.71 1xlwA1 VAL 141 HA 0.24 0.30 1.04 -0.75 4.13 4.96 1xlwA1 VAL 141 HB 0.36 -0.11 0.14 -0.04 2.12 2.47 1xlwA1 VAL 141 HG13 0.37 -0.02 -0.10 -0.04 0.97 1.18 1xlwA1 VAL 141 HG23 0.05 0.01 -0.13 -0.04 0.95 0.84 1xlwA1 VAL 142 H 0.32 0.83 0.45 -0.55 8.24 9.29 1xlwA1 VAL 142 HA 0.23 0.42 1.11 -0.75 4.13 5.14 1xlwA1 VAL 142 HB 0.17 -0.04 0.09 -0.04 2.12 2.30 1xlwA1 VAL 142 HG13 0.03 0.00 -0.08 -0.04 0.97 0.89 1xlwA1 VAL 142 HG23 0.13 -0.01 -0.17 -0.04 0.95 0.86 1xlwA1 SER 143 H 0.22 0.47 0.40 -0.55 8.46 9.01 1xlwA1 SER 143 HA 0.27 0.27 0.66 -0.75 4.49 4.94 1xlwA1 SER 143 HB2 0.49 0.00 0.21 -0.04 3.95 4.61 1xlwA1 SER 143 HB3 0.57 0.03 0.03 -0.04 3.93 4.52 1xlwA1 MET 144 H 0.14 0.36 0.28 -0.55 8.47 8.71 1xlwA1 MET 144 HA 0.10 0.18 1.11 -0.75 4.52 5.15 1xlwA1 MET 144 HB2 -0.21 0.12 0.02 -0.04 2.15 2.03 1xlwA1 MET 144 HB3 -0.18 -0.03 -0.11 -0.04 2.03 1.67 1xlwA1 MET 144 HG2 0.16 -0.03 -0.62 -0.04 2.63 2.10 1xlwA1 MET 144 HG3 -0.13 0.04 -0.17 -0.04 2.56 2.26 1xlwA1 MET 144 HE3 -0.12 0.02 -0.11 -0.04 2.10 1.85 1xlwA1 ASN 145 H 0.28 0.73 0.39 -0.55 8.53 9.38 1xlwA1 ASN 145 HA 0.44 0.02 0.97 -0.75 4.76 5.44 1xlwA1 ASN 145 HB2 0.24 0.29 0.32 -0.04 2.88 3.68 1xlwA1 ASN 145 HB3 0.18 -0.04 0.10 -0.04 2.79 2.98 1xlwA1 ASN 145 HD21 0.10 -0.11 -0.11 -0.04 7.03 6.86 1xlwA1 ASN 145 HD22 0.16 0.41 0.11 -0.04 7.74 8.37 1xlwA1 TYR 146 H -0.01 0.21 0.12 -0.55 8.29 8.05 1xlwA1 TYR 146 HA 0.14 0.15 0.71 -0.75 4.56 4.80 1xlwA1 TYR 146 HB2 0.04 0.09 0.14 -0.04 3.06 3.29 1xlwA1 TYR 146 HB3 0.03 0.01 -0.15 -0.04 2.98 2.83 1xlwA1 TYR 146 HD2 -0.09 0.12 -0.18 -0.04 7.15 6.96 1xlwA1 TYR 146 HE2 -0.49 -0.09 -0.07 -0.04 6.85 6.16 1xlwA1 ARG 147 H 0.14 0.13 0.09 -0.55 8.46 8.27 1xlwA1 ARG 147 HA 0.05 0.02 0.33 -0.75 4.34 3.99 1xlwA1 ARG 147 HB2 -0.03 -0.03 0.00 -0.04 1.90 1.80 1xlwA1 ARG 147 HB3 0.00 0.02 -0.32 -0.04 1.80 1.46 1xlwA1 ARG 147 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 1xlwA1 ARG 147 HG3 0.01 -0.07 -0.01 -0.04 1.67 1.56 1xlwA1 ARG 147 HD2 -0.05 0.23 -0.03 -0.04 3.22 3.32 1xlwA1 ARG 147 HD3 -0.06 0.03 0.04 -0.04 3.22 3.19 1xlwA1 VAL 148 H 0.09 0.18 0.12 -0.55 8.24 8.09 1xlwA1 VAL 148 HA 0.52 0.22 0.67 -0.75 4.13 4.79 1xlwA1 VAL 148 HB 0.22 -0.12 -0.59 -0.04 2.12 1.60 1xlwA1 VAL 148 HG13 0.13 0.07 -0.45 -0.04 0.97 0.67 1xlwA1 VAL 148 HG23 0.06 -0.02 -0.29 -0.04 0.95 0.67 1xlwA1 GLY 149 H 0.35 0.78 0.47 -0.55 8.43 9.49 1xlwA1 GLY 149 HA2 0.28 0.08 0.45 -0.51 4.01 4.31 1xlwA1 GLY 149 HA3 0.14 0.05 0.56 -0.51 4.01 4.25 1xlwA1 ALA 150 H -0.16 0.20 0.18 -0.55 8.40 8.08 1xlwA1 ALA 150 HA -0.53 0.04 0.34 -0.75 4.34 3.43 1xlwA1 ALA 150 HB3 -0.82 0.04 0.04 -0.04 1.41 0.63 1xlwA1 LEU 151 H 0.02 0.14 -0.13 -0.55 8.37 7.86 1xlwA1 LEU 151 HA 0.15 0.13 0.47 -0.75 4.35 4.36 1xlwA1 LEU 151 HB2 -0.00 0.10 0.06 -0.04 1.64 1.76 1xlwA1 LEU 151 HB3 -0.10 0.02 0.06 -0.04 1.64 1.58 1xlwA1 LEU 151 HG -0.02 -0.08 0.03 -0.04 1.64 1.53 1xlwA1 LEU 151 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 1xlwA1 LEU 151 HD23 -0.37 0.02 0.01 -0.04 0.89 0.50 1xlwA1 GLY 152 H 0.11 0.33 -0.79 -0.55 8.43 7.53 1xlwA1 GLY 152 HA2 -0.15 0.13 0.60 -0.51 4.01 4.09 1xlwA1 GLY 152 HA3 -0.14 0.11 -0.34 -0.51 4.01 3.14 1xlwA1 PHE 153 H 0.19 0.29 -0.15 -0.55 8.34 8.11 1xlwA1 PHE 153 HA 0.07 -0.05 0.84 -0.75 4.62 4.73 1xlwA1 PHE 153 HB2 0.18 0.15 -0.40 -0.04 3.15 3.05 1xlwA1 PHE 153 HB3 0.07 0.13 -0.22 -0.04 3.06 2.99 1xlwA1 PHE 153 HD2 0.04 0.01 -0.16 -0.04 7.28 7.13 1xlwA1 PHE 153 HE2 0.07 0.03 -0.01 -0.04 7.38 7.43 1xlwA1 PHE 153 HZ 0.13 0.02 -0.16 -0.04 7.32 7.27 1xlwA1 LEU 154 H 0.09 0.44 0.09 -0.55 8.37 8.44 1xlwA1 LEU 154 HA 0.22 -0.02 0.48 -0.75 4.35 4.29 1xlwA1 LEU 154 HB2 -0.27 0.01 0.17 -0.04 1.64 1.51 1xlwA1 LEU 154 HB3 -0.26 0.04 0.04 -0.04 1.64 1.42 1xlwA1 LEU 154 HG -0.16 0.03 -0.19 -0.04 1.64 1.28 1xlwA1 LEU 154 HD13 -0.17 -0.02 0.00 -0.04 0.93 0.71 1xlwA1 LEU 154 HD23 -0.94 0.00 -0.12 -0.04 0.89 -0.22 1xlwA1 ALA 155 H 0.11 0.17 0.19 -0.55 8.40 8.32 1xlwA1 ALA 155 HA 0.02 0.26 0.62 -0.75 4.34 4.49 1xlwA1 ALA 155 HB3 0.06 -0.02 -0.11 -0.04 1.41 1.30 1xlwA1 LEU 156 H -0.00 0.89 0.06 -0.55 8.37 8.77 1xlwA1 LEU 156 HA -0.00 0.06 0.38 -0.75 4.35 4.03 1xlwA1 LEU 156 HB2 -0.03 0.04 0.09 -0.04 1.64 1.70 1xlwA1 LEU 156 HB3 -0.01 -0.06 0.12 -0.04 1.64 1.65 1xlwA1 LEU 156 HG -0.01 -0.07 0.05 -0.04 1.64 1.56 1xlwA1 LEU 156 HD13 -0.02 0.03 0.14 -0.04 0.93 1.04 1xlwA1 LEU 156 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.75 1xlwA1 PRO 157 HA 0.03 0.15 0.33 -0.51 4.44 4.44 1xlwA1 PRO 157 HB2 0.02 0.02 0.03 -0.04 2.28 2.32 1xlwA1 PRO 157 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 1xlwA1 PRO 157 HG2 0.02 0.00 0.09 -0.04 2.03 2.10 1xlwA1 PRO 157 HG3 0.02 -0.00 0.09 -0.04 2.03 2.10 1xlwA1 PRO 157 HD2 0.01 0.07 0.11 -0.04 3.68 3.83 1xlwA1 PRO 157 HD3 0.02 0.14 -0.07 -0.04 3.65 3.70 1xlwA1 GLY 158 H 0.03 0.22 0.19 -0.55 8.43 8.33 1xlwA1 GLY 158 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 1xlwA1 GLY 158 HA3 0.01 0.08 0.54 -0.51 4.01 4.14 1xlwA1 ASN 159 H 0.01 0.53 -0.31 -0.55 8.53 8.21 1xlwA1 ASN 159 HA 0.00 0.12 0.58 -0.75 4.76 4.71 1xlwA1 ASN 159 HB2 0.00 0.03 -0.02 -0.04 2.88 2.85 1xlwA1 ASN 159 HB3 -0.00 0.17 0.09 -0.04 2.79 3.01 1xlwA1 ASN 159 HD21 -0.00 -0.10 -0.14 -0.04 7.03 6.75 1xlwA1 ASN 159 HD22 -0.00 0.02 -0.10 -0.04 7.74 7.61 1xlwA1 PRO 160 HA -0.01 0.09 0.20 -0.51 4.44 4.21 1xlwA1 PRO 160 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 1xlwA1 PRO 160 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 1xlwA1 PRO 160 HG2 -0.00 0.00 0.08 -0.04 2.03 2.06 1xlwA1 PRO 160 HG3 -0.01 0.09 0.10 -0.04 2.03 2.18 1xlwA1 PRO 160 HD2 0.00 0.01 0.17 -0.04 3.68 3.82 1xlwA1 PRO 160 HD3 0.00 0.31 0.39 -0.04 3.65 4.32 1xlwA1 GLU 161 H 0.01 -0.04 -0.59 -0.55 8.60 7.44 1xlwA1 GLU 161 HA 0.03 0.14 0.43 -0.75 4.29 4.14 1xlwA1 GLU 161 HB2 0.01 -0.04 -0.10 -0.04 2.09 1.92 1xlwA1 GLU 161 HB3 0.04 0.06 -0.01 -0.04 1.99 2.04 1xlwA1 GLU 161 HG2 0.01 -0.09 -0.02 -0.04 2.34 2.20 1xlwA1 GLU 161 HG3 0.01 -0.02 0.01 -0.04 2.34 2.31 1xlwA1 ALA 162 H 0.01 0.32 -0.29 -0.55 8.40 7.88 1xlwA1 ALA 162 HA 0.04 0.39 0.43 -0.75 4.34 4.44 1xlwA1 ALA 162 HB3 -0.12 -0.01 -0.11 -0.04 1.41 1.12 1xlwA1 PRO 163 HA 0.03 0.02 0.38 -0.51 4.44 4.36 1xlwA1 PRO 163 HB2 0.06 -0.04 -0.01 -0.04 2.28 2.24 1xlwA1 PRO 163 HB3 0.02 -0.05 -0.16 -0.04 2.02 1.79 1xlwA1 PRO 163 HG2 0.04 0.16 -0.01 -0.04 2.03 2.18 1xlwA1 PRO 163 HG3 -0.02 -0.03 0.02 -0.04 2.03 1.96 1xlwA1 PRO 163 HD2 0.04 0.33 0.09 -0.04 3.68 4.09 1xlwA1 PRO 163 HD3 0.02 0.18 -0.16 -0.04 3.65 3.65 1xlwA1 GLY 164 H 0.05 0.23 -0.32 -0.55 8.43 7.84 1xlwA1 GLY 164 HA2 0.09 0.21 0.03 -0.51 4.01 3.83 1xlwA1 GLY 164 HA3 0.09 0.09 0.73 -0.51 4.01 4.42 1xlwA1 ASN 165 H 0.17 0.25 0.09 -0.55 8.53 8.49 1xlwA1 ASN 165 HA 0.07 -0.01 0.31 -0.75 4.76 4.38 1xlwA1 ASN 165 HB2 0.11 0.19 -0.33 -0.04 2.88 2.81 1xlwA1 ASN 165 HB3 -0.34 -0.07 0.15 -0.04 2.79 2.49 1xlwA1 ASN 165 HD21 0.06 0.58 0.23 -0.04 7.03 7.85 1xlwA1 ASN 165 HD22 0.11 -0.20 0.04 -0.04 7.74 7.65 1xlwA1 MET 166 H -0.14 0.20 -0.43 -0.55 8.47 7.55 1xlwA1 MET 166 HA 0.12 0.02 0.30 -0.75 4.52 4.20 1xlwA1 MET 166 HB2 -0.12 0.11 -0.06 -0.04 2.15 2.03 1xlwA1 MET 166 HB3 -0.03 0.08 -0.13 -0.04 2.03 1.91 1xlwA1 MET 166 HG2 0.04 0.20 -0.57 -0.04 2.63 2.25 1xlwA1 MET 166 HG3 0.04 -0.06 -0.27 -0.04 2.56 2.23 1xlwA1 MET 166 HE3 0.11 -0.04 -0.40 -0.04 2.10 1.73 1xlwA1 GLY 167 H -0.93 0.44 -0.13 -0.55 8.43 7.26 1xlwA1 GLY 167 HA2 -0.03 -0.07 0.50 -0.51 4.01 3.90 1xlwA1 GLY 167 HA3 -0.28 0.30 0.27 -0.51 4.01 3.79 1xlwA1 LEU 168 H -0.34 0.10 -0.25 -0.55 8.37 7.33 1xlwA1 LEU 168 HA -0.34 0.05 0.61 -0.75 4.35 3.93 1xlwA1 LEU 168 HB2 -0.81 0.12 0.14 -0.04 1.64 1.05 1xlwA1 LEU 168 HB3 -1.89 0.01 -0.01 -0.04 1.64 -0.30 1xlwA1 LEU 168 HG 0.11 -0.04 -0.01 -0.04 1.64 1.66 1xlwA1 LEU 168 HD13 -0.46 -0.01 0.02 -0.04 0.93 0.45 1xlwA1 LEU 168 HD23 -0.30 0.01 -0.00 -0.04 0.89 0.56 1xlwA1 PHE 169 H -0.17 0.60 -0.07 -0.55 8.34 8.14 1xlwA1 PHE 169 HA 0.07 0.01 0.58 -0.75 4.62 4.52 1xlwA1 PHE 169 HB2 -0.04 0.13 0.19 -0.04 3.15 3.39 1xlwA1 PHE 169 HB3 0.04 0.01 0.10 -0.04 3.06 3.16 1xlwA1 PHE 169 HD2 0.06 0.07 -0.07 -0.04 7.28 7.30 1xlwA1 PHE 169 HE2 0.14 -0.01 -0.07 -0.04 7.38 7.39 1xlwA1 PHE 169 HZ 0.17 -0.11 -0.22 -0.04 7.32 7.12 1xlwA1 ASP 170 H 0.07 0.39 -0.15 -0.55 8.40 8.16 1xlwA1 ASP 170 HA 0.24 0.06 0.45 -0.75 4.63 4.64 1xlwA1 ASP 170 HB2 0.18 0.12 0.24 -0.04 2.71 3.21 1xlwA1 ASP 170 HB3 0.32 0.04 0.05 -0.04 2.70 3.07 1xlwA1 GLN 171 H 0.01 0.52 -0.07 -0.55 8.47 8.38 1xlwA1 GLN 171 HA -0.06 0.00 0.42 -0.75 4.36 3.97 1xlwA1 GLN 171 HB2 0.04 0.17 0.13 -0.04 2.15 2.45 1xlwA1 GLN 171 HB3 -0.06 -0.03 -0.04 -0.04 2.02 1.85 1xlwA1 GLN 171 HG2 -0.37 -0.05 0.00 -0.04 2.40 1.94 1xlwA1 GLN 171 HG3 -0.37 0.19 0.11 -0.04 2.39 2.28 1xlwA1 GLN 171 HE21 -0.58 -0.06 -0.08 -0.04 6.97 6.21 1xlwA1 GLN 171 HE22 -2.24 0.02 -0.12 -0.04 7.69 5.31 1xlwA1 GLN 172 H 0.14 0.41 -0.40 -0.55 8.47 8.07 1xlwA1 GLN 172 HA 0.11 0.02 0.22 -0.75 4.36 3.95 1xlwA1 GLN 172 HB2 0.35 0.07 0.08 -0.04 2.15 2.61 1xlwA1 GLN 172 HB3 0.31 0.08 0.12 -0.04 2.02 2.48 1xlwA1 GLN 172 HG2 0.22 -0.00 -0.08 -0.04 2.40 2.50 1xlwA1 GLN 172 HG3 0.27 -0.01 -0.04 -0.04 2.39 2.57 1xlwA1 GLN 172 HE21 0.10 -0.09 -0.14 -0.04 6.97 6.80 1xlwA1 GLN 172 HE22 0.20 0.01 -0.21 -0.04 7.69 7.66 1xlwA1 LEU 173 H 0.19 0.57 -0.16 -0.55 8.37 8.43 1xlwA1 LEU 173 HA 0.18 -0.01 0.41 -0.75 4.35 4.17 1xlwA1 LEU 173 HB2 0.22 0.04 0.10 -0.04 1.64 1.96 1xlwA1 LEU 173 HB3 0.34 0.08 0.12 -0.04 1.64 2.13 1xlwA1 LEU 173 HG 0.35 0.08 -0.12 -0.04 1.64 1.91 1xlwA1 LEU 173 HD13 0.16 -0.04 0.04 -0.04 0.93 1.04 1xlwA1 LEU 173 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.80 1xlwA1 ALA 174 H -0.07 0.59 -0.18 -0.55 8.40 8.19 1xlwA1 ALA 174 HA -0.24 0.00 0.56 -0.75 4.34 3.90 1xlwA1 ALA 174 HB3 -0.79 0.02 0.01 -0.04 1.41 0.62 1xlwA1 LEU 175 H -0.03 0.47 -0.21 -0.55 8.37 8.06 1xlwA1 LEU 175 HA 0.03 -0.00 0.51 -0.75 4.35 4.13 1xlwA1 LEU 175 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 1xlwA1 LEU 175 HB3 0.03 0.10 0.04 -0.04 1.64 1.77 1xlwA1 LEU 175 HG -0.16 0.10 -0.09 -0.04 1.64 1.45 1xlwA1 LEU 175 HD13 -0.43 -0.01 -0.09 -0.04 0.93 0.35 1xlwA1 LEU 175 HD23 -0.17 -0.04 -0.09 -0.04 0.89 0.55 1xlwA1 GLN 176 H 0.11 0.61 -0.01 -0.55 8.47 8.63 1xlwA1 GLN 176 HA 0.08 0.02 0.56 -0.75 4.36 4.26 1xlwA1 GLN 176 HB2 0.14 0.15 0.24 -0.04 2.15 2.65 1xlwA1 GLN 176 HB3 0.11 0.00 -0.00 -0.04 2.02 2.08 1xlwA1 GLN 176 HG2 0.08 0.00 0.05 -0.04 2.40 2.49 1xlwA1 GLN 176 HG3 0.12 0.08 0.05 -0.04 2.39 2.59 1xlwA1 GLN 176 HE21 0.13 -0.05 -0.03 -0.04 6.97 6.97 1xlwA1 GLN 176 HE22 0.14 0.05 -0.04 -0.04 7.69 7.80 1xlwA1 TRP 177 H 0.27 0.59 -0.10 -0.55 7.97 8.18 1xlwA1 TRP 177 HA 0.03 -0.04 0.43 -0.75 4.62 4.28 1xlwA1 TRP 177 HB2 0.04 0.08 0.14 -0.04 3.23 3.45 1xlwA1 TRP 177 HB3 -0.05 0.16 0.12 -0.04 3.23 3.41 1xlwA1 TRP 177 HD1 0.09 0.02 0.02 -0.04 7.22 7.31 1xlwA1 TRP 177 HE1 0.10 -0.02 -0.06 -0.04 10.20 10.19 1xlwA1 TRP 177 HE3 -0.07 0.09 -0.40 -0.04 7.59 7.17 1xlwA1 TRP 177 HZ2 0.14 -0.00 -0.12 -0.04 7.44 7.42 1xlwA1 TRP 177 HZ3 -0.29 0.01 -0.18 -0.04 7.13 6.63 1xlwA1 TRP 177 HH2 -0.56 0.01 -0.16 -0.04 7.19 6.44 1xlwA1 VAL 178 H 0.31 0.57 -0.16 -0.55 8.24 8.41 1xlwA1 VAL 178 HA 0.12 -0.07 0.49 -0.75 4.13 3.92 1xlwA1 VAL 178 HB 0.12 0.24 0.15 -0.04 2.12 2.59 1xlwA1 VAL 178 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 1xlwA1 VAL 178 HG23 0.25 0.02 -0.02 -0.04 0.95 1.16 1xlwA1 GLN 179 H 0.05 0.58 -0.07 -0.55 8.47 8.49 1xlwA1 GLN 179 HA -0.00 -0.00 0.45 -0.75 4.36 4.06 1xlwA1 GLN 179 HB2 0.03 0.07 0.26 -0.04 2.15 2.46 1xlwA1 GLN 179 HB3 0.00 -0.08 0.02 -0.04 2.02 1.93 1xlwA1 GLN 179 HG2 0.06 0.15 0.11 -0.04 2.40 2.69 1xlwA1 GLN 179 HG3 0.05 -0.03 0.04 -0.04 2.39 2.41 1xlwA1 GLN 179 HE21 0.04 0.37 0.08 -0.04 6.97 7.42 1xlwA1 GLN 179 HE22 0.06 -0.02 -0.02 -0.04 7.69 7.67 1xlwA1 LYS 180 H -0.09 0.68 -0.04 -0.55 8.42 8.41 1xlwA1 LYS 180 HA -0.11 0.03 0.49 -0.75 4.32 3.97 1xlwA1 LYS 180 HB2 -0.21 0.08 0.14 -0.04 1.87 1.85 1xlwA1 LYS 180 HB3 -0.17 -0.12 0.09 -0.04 1.79 1.56 1xlwA1 LYS 180 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.34 1xlwA1 LYS 180 HG3 -0.04 0.02 0.04 -0.04 1.46 1.44 1xlwA1 LYS 180 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 1xlwA1 LYS 180 HD3 -0.01 0.05 -0.10 -0.04 1.68 1.58 1xlwA1 LYS 180 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.86 1xlwA1 LYS 180 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 1xlwA1 ASN 181 H -0.40 0.40 -0.21 -0.55 8.53 7.77 1xlwA1 ASN 181 HA -0.32 0.12 0.82 -0.75 4.76 4.63 1xlwA1 ASN 181 HB2 -2.12 0.23 0.02 -0.04 2.88 0.98 1xlwA1 ASN 181 HB3 -0.91 -0.08 0.01 -0.04 2.79 1.77 1xlwA1 ASN 181 HD21 -0.64 -0.08 -0.00 -0.04 7.03 6.27 1xlwA1 ASN 181 HD22 -1.76 0.29 0.12 -0.04 7.74 6.35 1xlwA1 ILE 182 H -0.18 0.68 0.12 -0.55 8.25 8.33 1xlwA1 ILE 182 HA 0.11 0.03 0.22 -0.75 4.18 3.78 1xlwA1 ILE 182 HB 0.01 0.06 0.12 -0.04 1.89 2.04 1xlwA1 ILE 182 HG12 0.07 0.02 -0.12 -0.04 1.49 1.42 1xlwA1 ILE 182 HG13 0.09 -0.07 -0.02 -0.04 1.21 1.17 1xlwA1 ILE 182 HG23 0.02 0.04 -0.33 -0.04 0.93 0.63 1xlwA1 ILE 182 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 1xlwA1 ALA 183 H -0.03 0.20 -0.26 -0.55 8.40 7.76 1xlwA1 ALA 183 HA 0.03 0.33 0.50 -0.75 4.34 4.45 1xlwA1 ALA 183 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 1xlwA1 ALA 184 H -0.03 0.30 -0.26 -0.55 8.40 7.86 1xlwA1 ALA 184 HA -0.10 0.02 0.36 -0.75 4.34 3.87 1xlwA1 ALA 184 HB3 -0.22 0.02 0.14 -0.04 1.41 1.31 1xlwA1 PHE 185 H 0.24 0.30 -0.36 -0.55 8.34 7.97 1xlwA1 PHE 185 HA -0.01 0.09 0.69 -0.75 4.62 4.63 1xlwA1 PHE 185 HB2 0.01 0.10 0.00 -0.04 3.15 3.22 1xlwA1 PHE 185 HB3 0.03 -0.03 0.06 -0.04 3.06 3.08 1xlwA1 PHE 185 HD2 -0.24 0.08 -0.07 -0.04 7.28 7.01 1xlwA1 PHE 185 HE2 -1.06 -0.02 -0.14 -0.04 7.38 6.12 1xlwA1 PHE 185 HZ 0.02 -0.02 -0.13 -0.04 7.32 7.14 1xlwA1 GLY 186 H 0.07 0.45 -0.34 -0.55 8.43 8.06 1xlwA1 GLY 186 HA2 0.05 0.09 0.24 -0.51 4.01 3.88 1xlwA1 GLY 186 HA3 0.09 0.18 0.56 -0.51 4.01 4.33 1xlwA1 GLY 187 H 0.10 0.40 0.00 -0.55 8.43 8.39 1xlwA1 GLY 187 HA2 0.07 0.13 0.48 -0.51 4.01 4.18 1xlwA1 GLY 187 HA3 0.08 -0.03 0.04 -0.51 4.01 3.59 1xlwA1 ASN 188 H 0.04 0.80 0.07 -0.55 8.53 8.90 1xlwA1 ASN 188 HA 0.02 0.17 0.83 -0.75 4.76 5.02 1xlwA1 ASN 188 HB2 0.02 0.06 -0.20 -0.04 2.88 2.71 1xlwA1 ASN 188 HB3 0.01 0.08 0.04 -0.04 2.79 2.88 1xlwA1 ASN 188 HD21 0.01 -0.01 -0.11 -0.04 7.03 6.88 1xlwA1 ASN 188 HD22 0.01 0.11 -0.06 -0.04 7.74 7.75 1xlwA1 PRO 189 HA 0.03 0.09 0.23 -0.51 4.44 4.27 1xlwA1 PRO 189 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 1xlwA1 PRO 189 HB3 -0.00 0.14 0.13 -0.04 2.02 2.24 1xlwA1 PRO 189 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.02 1xlwA1 PRO 189 HG3 -0.01 0.08 0.09 -0.04 2.03 2.14 1xlwA1 PRO 189 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 1xlwA1 PRO 189 HD3 0.01 0.18 0.02 -0.04 3.65 3.82 1xlwA1 LYS 190 H 0.01 0.04 -0.49 -0.55 8.42 7.43 1xlwA1 LYS 190 HA 0.00 0.21 0.59 -0.75 4.32 4.36 1xlwA1 LYS 190 HB2 0.00 -0.02 -0.01 -0.04 1.87 1.80 1xlwA1 LYS 190 HB3 -0.00 0.02 0.12 -0.04 1.79 1.88 1xlwA1 LYS 190 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.45 1xlwA1 LYS 190 HG3 0.00 -0.05 -0.08 -0.04 1.46 1.29 1xlwA1 LYS 190 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1xlwA1 LYS 190 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1xlwA1 LYS 190 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1xlwA1 LYS 190 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1xlwA1 SER 191 H 0.01 0.51 -0.38 -0.55 8.46 8.05 1xlwA1 SER 191 HA -0.02 0.16 0.75 -0.75 4.49 4.62 1xlwA1 SER 191 HB2 -0.02 -0.02 -0.06 -0.04 3.95 3.82 1xlwA1 SER 191 HB3 -0.01 -0.02 0.23 -0.04 3.93 4.08 1xlwA1 VAL 192 H 0.02 0.21 -0.04 -0.55 8.24 7.88 1xlwA1 VAL 192 HA 0.05 0.25 1.04 -0.75 4.13 4.71 1xlwA1 VAL 192 HB 0.10 -0.02 0.11 -0.04 2.12 2.27 1xlwA1 VAL 192 HG13 0.11 -0.00 -0.13 -0.04 0.97 0.91 1xlwA1 VAL 192 HG23 0.06 -0.00 -0.22 -0.04 0.95 0.75 1xlwA1 THR 193 H 0.04 0.86 0.41 -0.55 8.28 9.04 1xlwA1 THR 193 HA 0.13 0.21 1.11 -0.75 4.39 5.08 1xlwA1 THR 193 HB -0.01 0.00 0.15 -0.04 4.32 4.41 1xlwA1 THR 193 HG23 0.12 -0.02 -0.35 -0.04 1.22 0.93 1xlwA1 LEU 194 H 0.13 0.52 0.35 -0.55 8.37 8.82 1xlwA1 LEU 194 HA 0.10 0.22 0.85 -0.75 4.35 4.75 1xlwA1 LEU 194 HB2 -0.16 -0.08 0.15 -0.04 1.64 1.50 1xlwA1 LEU 194 HB3 -0.18 -0.00 0.07 -0.04 1.64 1.48 1xlwA1 LEU 194 HG -0.54 0.08 0.03 -0.04 1.64 1.16 1xlwA1 LEU 194 HD13 -1.02 -0.00 -0.07 -0.04 0.93 -0.21 1xlwA1 LEU 194 HD23 -0.18 0.00 -0.13 -0.04 0.89 0.54 1xlwA1 PHE 195 H 0.38 0.75 0.38 -0.55 8.34 9.30 1xlwA1 PHE 195 HA 0.02 0.32 0.64 -0.75 4.62 4.85 1xlwA1 PHE 195 HB2 0.30 -0.09 0.10 -0.04 3.15 3.42 1xlwA1 PHE 195 HB3 0.17 0.09 -0.09 -0.04 3.06 3.18 1xlwA1 PHE 195 HD2 0.38 0.05 -0.20 -0.04 7.28 7.47 1xlwA1 PHE 195 HE2 -0.19 0.01 -0.29 -0.04 7.38 6.88 1xlwA1 PHE 195 HZ -0.47 0.02 -0.15 -0.04 7.32 6.67 1xlwA1 GLY 196 H -0.04 0.43 0.26 -0.55 8.43 8.54 1xlwA1 GLY 196 HA2 -1.80 0.09 0.46 -0.51 4.01 2.26 1xlwA1 GLY 196 HA3 -0.60 0.18 0.13 -0.51 4.01 3.21 1xlwA1 GLU 197 H -0.65 0.32 0.19 -0.55 8.60 7.91 1xlwA1 GLU 197 HA -0.01 0.46 1.00 -0.75 4.29 4.99 1xlwA1 GLU 197 HB2 0.35 0.04 -0.05 -0.04 2.09 2.40 1xlwA1 GLU 197 HB3 0.18 -0.04 0.11 -0.04 1.99 2.20 1xlwA1 GLU 197 HG2 -0.04 0.16 0.05 -0.04 2.34 2.47 1xlwA1 GLU 197 HG3 0.02 -0.11 0.00 -0.04 2.34 2.22 1xlwA1 SER 198 H 0.04 0.64 0.21 -0.55 8.46 8.80 1xlwA1 SER 198 HA 0.30 0.55 0.57 -0.75 4.49 5.15 1xlwA1 SER 198 HB2 0.09 0.02 0.14 -0.04 3.95 4.16 1xlwA1 SER 198 HB3 -0.07 -0.17 0.28 -0.04 3.93 3.92 1xlwA1 ALA 199 H -0.24 -0.04 0.38 -0.55 8.40 7.96 1xlwA1 ALA 199 HA 0.02 0.13 0.50 -0.75 4.34 4.24 1xlwA1 ALA 199 HB3 -1.01 0.04 0.13 -0.04 1.41 0.53 1xlwA1 GLY 200 H -0.20 0.30 -0.12 -0.55 8.43 7.86 1xlwA1 GLY 200 HA2 -0.31 0.16 0.41 -0.51 4.01 3.76 1xlwA1 GLY 200 HA3 -0.42 0.24 -0.03 -0.51 4.01 3.29 1xlwA1 ALA 201 H -0.11 0.07 -1.00 -0.55 8.40 6.81 1xlwA1 ALA 201 HA -0.14 0.16 0.37 -0.75 4.34 3.98 1xlwA1 ALA 201 HB3 -0.03 0.07 -0.19 -0.04 1.41 1.22 1xlwA1 ALA 202 H 0.08 0.62 -0.16 -0.55 8.40 8.39 1xlwA1 ALA 202 HA -0.10 -0.13 0.30 -0.75 4.34 3.65 1xlwA1 ALA 202 HB3 0.10 0.03 -0.08 -0.04 1.41 1.42 1xlwA1 SER 203 H 0.00 0.50 -0.46 -0.55 8.46 7.95 1xlwA1 SER 203 HA 0.04 0.00 0.35 -0.75 4.49 4.14 1xlwA1 SER 203 HB2 -0.14 0.18 0.07 -0.04 3.95 4.02 1xlwA1 SER 203 HB3 -0.07 -0.02 -0.07 -0.04 3.93 3.73 1xlwA1 VAL 204 H -0.08 0.40 -0.27 -0.55 8.24 7.74 1xlwA1 VAL 204 HA -0.01 0.05 0.35 -0.75 4.13 3.77 1xlwA1 VAL 204 HB -0.11 0.04 0.08 -0.04 2.12 2.09 1xlwA1 VAL 204 HG13 -0.07 0.01 -0.27 -0.04 0.97 0.60 1xlwA1 VAL 204 HG23 -0.15 0.04 -0.16 -0.04 0.95 0.65 1xlwA1 SER 205 H -0.09 0.49 -0.32 -0.55 8.46 8.00 1xlwA1 SER 205 HA 0.02 0.08 0.35 -0.75 4.49 4.18 1xlwA1 SER 205 HB2 -0.34 -0.01 0.08 -0.04 3.95 3.64 1xlwA1 SER 205 HB3 -0.48 0.07 0.09 -0.04 3.93 3.57 1xlwA1 LEU 206 H 0.04 0.45 -0.24 -0.55 8.37 8.08 1xlwA1 LEU 206 HA -0.01 0.01 0.58 -0.75 4.35 4.18 1xlwA1 LEU 206 HB2 0.02 0.12 0.10 -0.04 1.64 1.84 1xlwA1 LEU 206 HB3 0.24 -0.06 -0.04 -0.04 1.64 1.75 1xlwA1 LEU 206 HG 0.08 0.10 0.00 -0.04 1.64 1.78 1xlwA1 LEU 206 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1xlwA1 LEU 206 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.65 1xlwA1 HIS 207 H 0.02 0.60 -0.04 -0.55 8.41 8.44 1xlwA1 HIS 207 HA 0.01 -0.01 0.64 -0.75 4.63 4.50 1xlwA1 HIS 207 HB2 -0.24 0.14 0.08 -0.04 3.26 3.21 1xlwA1 HIS 207 HB3 -0.18 0.02 -0.05 -0.04 3.20 2.96 1xlwA1 HIS 207 HD2 -0.13 -0.01 -0.33 -0.04 6.97 6.45 1xlwA1 HIS 207 HE1 0.07 0.03 -0.08 -0.04 7.75 7.72 1xlwA1 LEU 208 H 0.20 0.36 -0.33 -0.55 8.37 8.04 1xlwA1 LEU 208 HA 0.43 0.08 0.43 -0.75 4.35 4.54 1xlwA1 LEU 208 HB2 0.27 0.21 0.11 -0.04 1.64 2.19 1xlwA1 LEU 208 HB3 0.39 -0.03 -0.03 -0.04 1.64 1.93 1xlwA1 LEU 208 HG 0.29 0.05 -0.09 -0.04 1.64 1.85 1xlwA1 LEU 208 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.83 1xlwA1 LEU 208 HD23 0.39 0.04 -0.13 -0.04 0.89 1.15 1xlwA1 LEU 209 H 0.08 0.17 -0.34 -0.55 8.37 7.73 1xlwA1 LEU 209 HA 0.11 0.17 0.79 -0.75 4.35 4.66 1xlwA1 LEU 209 HB2 -0.12 0.04 0.10 -0.04 1.64 1.61 1xlwA1 LEU 209 HB3 -0.09 -0.08 0.13 -0.04 1.64 1.57 1xlwA1 LEU 209 HG -0.01 0.16 0.06 -0.04 1.64 1.81 1xlwA1 LEU 209 HD13 -0.58 -0.05 0.00 -0.04 0.93 0.26 1xlwA1 LEU 209 HD23 0.17 0.01 -0.15 -0.04 0.89 0.87 1xlwA1 SER 210 H -0.09 0.30 -0.25 -0.55 8.46 7.87 1xlwA1 SER 210 HA -0.28 0.18 0.68 -0.75 4.49 4.32 1xlwA1 SER 210 HB2 -1.26 0.05 0.09 -0.04 3.95 2.79 1xlwA1 SER 210 HB3 -0.53 -0.06 0.19 -0.04 3.93 3.49 1xlwA1 PRO 211 HA 0.03 0.10 0.37 -0.51 4.44 4.43 1xlwA1 PRO 211 HB2 -0.03 0.00 0.06 -0.04 2.28 2.28 1xlwA1 PRO 211 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1xlwA1 PRO 211 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.02 1xlwA1 PRO 211 HG3 -0.05 0.09 0.08 -0.04 2.03 2.11 1xlwA1 PRO 211 HD2 -0.11 0.11 0.25 -0.04 3.68 3.88 1xlwA1 PRO 211 HD3 -0.11 0.31 0.41 -0.04 3.65 4.23 1xlwA1 GLY 212 H -0.06 0.15 -0.22 -0.55 8.43 7.76 1xlwA1 GLY 212 HA2 0.06 0.07 0.35 -0.51 4.01 3.98 1xlwA1 GLY 212 HA3 0.08 0.01 0.25 -0.51 4.01 3.84 1xlwA1 SER 213 H 0.03 0.45 -0.35 -0.55 8.46 8.05 1xlwA1 SER 213 HA 0.20 0.13 0.79 -0.75 4.49 4.86 1xlwA1 SER 213 HB2 0.23 0.29 0.14 -0.04 3.95 4.57 1xlwA1 SER 213 HB3 0.36 -0.03 0.04 -0.04 3.93 4.27 1xlwA1 HIS 214 H 0.18 0.29 -0.19 -0.55 8.41 8.15 1xlwA1 HIS 214 HA -0.04 0.08 0.23 -0.75 4.63 4.14 1xlwA1 HIS 214 HB2 -0.01 0.00 0.11 -0.04 3.26 3.33 1xlwA1 HIS 214 HB3 -0.01 0.02 0.15 -0.04 3.20 3.32 1xlwA1 HIS 214 HD2 -0.06 0.01 -0.29 -0.04 6.97 6.58 1xlwA1 HIS 214 HE1 -0.05 -0.04 0.03 -0.04 7.75 7.65 1xlwA1 SER 215 H 0.14 0.11 -0.32 -0.55 8.46 7.85 1xlwA1 SER 215 HA 0.07 0.18 0.42 -0.75 4.49 4.42 1xlwA1 SER 215 HB2 0.05 -0.01 0.11 -0.04 3.95 4.06 1xlwA1 SER 215 HB3 0.07 -0.05 0.02 -0.04 3.93 3.93 1xlwA1 LEU 216 H 0.15 0.55 -0.40 -0.55 8.37 8.12 1xlwA1 LEU 216 HA 0.10 0.12 0.70 -0.75 4.35 4.51 1xlwA1 LEU 216 HB2 0.22 0.07 0.04 -0.04 1.64 1.94 1xlwA1 LEU 216 HB3 0.12 -0.08 0.01 -0.04 1.64 1.65 1xlwA1 LEU 216 HG 0.14 -0.02 -0.05 -0.04 1.64 1.67 1xlwA1 LEU 216 HD13 0.14 -0.03 0.03 -0.04 0.93 1.03 1xlwA1 LEU 216 HD23 0.09 0.00 -0.18 -0.04 0.89 0.75 1xlwA1 PHE 217 H -0.04 0.37 -0.13 -0.55 8.34 7.99 1xlwA1 PHE 217 HA -0.00 0.07 0.44 -0.75 4.62 4.37 1xlwA1 PHE 217 HB2 -0.00 -0.03 0.09 -0.04 3.15 3.16 1xlwA1 PHE 217 HB3 -0.02 0.07 -0.23 -0.04 3.06 2.84 1xlwA1 PHE 217 HD2 0.00 0.06 -0.19 -0.04 7.28 7.11 1xlwA1 PHE 217 HE2 0.05 -0.01 -0.37 -0.04 7.38 7.01 1xlwA1 PHE 217 HZ 0.07 -0.06 -0.43 -0.04 7.32 6.86 1xlwA1 THR 218 H 0.13 0.73 0.41 -0.55 8.28 9.00 1xlwA1 THR 218 HA -0.17 0.18 0.90 -0.75 4.39 4.55 1xlwA1 THR 218 HB -0.03 0.03 0.13 -0.04 4.32 4.41 1xlwA1 THR 218 HG23 -0.07 -0.01 0.02 -0.04 1.22 1.12 1xlwA1 ARG 219 H 0.16 0.30 0.41 -0.55 8.46 8.78 1xlwA1 ARG 219 HA 0.09 0.22 0.85 -0.75 4.34 4.74 1xlwA1 ARG 219 HB2 -0.12 -0.02 -0.01 -0.04 1.90 1.71 1xlwA1 ARG 219 HB3 -0.12 -0.04 -0.04 -0.04 1.80 1.56 1xlwA1 ARG 219 HG2 -0.12 0.01 0.13 -0.04 1.67 1.66 1xlwA1 ARG 219 HG3 -0.16 0.01 -0.22 -0.04 1.67 1.26 1xlwA1 ARG 219 HD2 -1.57 -0.04 -0.08 -0.04 3.22 1.49 1xlwA1 ARG 219 HD3 -0.48 -0.09 0.04 -0.04 3.22 2.64 1xlwA1 ALA 220 H 0.31 0.48 0.29 -0.55 8.40 8.94 1xlwA1 ALA 220 HA 0.16 0.22 1.00 -0.75 4.34 4.97 1xlwA1 ALA 220 HB3 0.15 0.00 -0.14 -0.04 1.41 1.38 1xlwA1 ILE 221 H 0.09 0.68 0.34 -0.55 8.25 8.81 1xlwA1 ILE 221 HA -0.19 0.20 0.98 -0.75 4.18 4.42 1xlwA1 ILE 221 HB 0.20 -0.05 0.24 -0.04 1.89 2.25 1xlwA1 ILE 221 HG12 -0.47 0.02 -0.10 -0.04 1.49 0.89 1xlwA1 ILE 221 HG13 0.10 0.07 -0.25 -0.04 1.21 1.09 1xlwA1 ILE 221 HG23 -0.04 -0.04 -0.18 -0.04 0.93 0.62 1xlwA1 ILE 221 HD13 -0.34 -0.00 -0.11 -0.04 0.88 0.38 1xlwA1 LEU 222 H -0.10 0.87 0.40 -0.55 8.37 9.00 1xlwA1 LEU 222 HA -0.05 0.12 0.94 -0.75 4.35 4.61 1xlwA1 LEU 222 HB2 -0.16 -0.04 0.24 -0.04 1.64 1.64 1xlwA1 LEU 222 HB3 -0.17 0.15 0.10 -0.04 1.64 1.67 1xlwA1 LEU 222 HG -0.19 0.05 -0.10 -0.04 1.64 1.36 1xlwA1 LEU 222 HD13 -0.11 -0.03 -0.33 -0.04 0.93 0.42 1xlwA1 LEU 222 HD23 -0.66 0.00 -0.01 -0.04 0.89 0.18 1xlwA1 GLN 223 H 0.07 0.64 0.31 -0.55 8.47 8.94 1xlwA1 GLN 223 HA 0.19 0.14 0.95 -0.75 4.36 4.88 1xlwA1 GLN 223 HB2 0.21 -0.00 0.22 -0.04 2.15 2.54 1xlwA1 GLN 223 HB3 0.25 -0.13 0.01 -0.04 2.02 2.11 1xlwA1 GLN 223 HG2 0.64 0.01 -0.15 -0.04 2.40 2.86 1xlwA1 GLN 223 HG3 0.42 0.06 -0.20 -0.04 2.39 2.63 1xlwA1 GLN 223 HE21 0.36 0.03 -0.15 -0.04 6.97 7.16 1xlwA1 GLN 223 HE22 0.32 -0.14 -0.13 -0.04 7.69 7.70 1xlwA1 SER 224 H 0.02 0.82 0.41 -0.55 8.46 9.16 1xlwA1 SER 224 HA 0.13 0.11 0.50 -0.75 4.49 4.47 1xlwA1 SER 224 HB2 -0.05 -0.05 0.20 -0.04 3.95 4.01 1xlwA1 SER 224 HB3 -0.03 0.03 0.29 -0.04 3.93 4.18 1xlwA1 GLY 225 H 0.07 0.32 -0.13 -0.55 8.43 8.14 1xlwA1 GLY 225 HA2 0.38 0.09 0.29 -0.51 4.01 4.26 1xlwA1 GLY 225 HA3 0.30 0.12 0.51 -0.51 4.01 4.42 1xlwA1 SER 226 H -0.27 0.40 0.15 -0.55 8.46 8.19 1xlwA1 SER 226 HA -0.41 0.17 0.24 -0.75 4.49 3.74 1xlwA1 SER 226 HB2 -0.85 0.00 0.01 -0.04 3.95 3.08 1xlwA1 SER 226 HB3 -0.57 0.20 0.02 -0.04 3.93 3.54 1xlwA1 PHE 227 H -0.35 0.24 0.09 -0.55 8.34 7.77 1xlwA1 PHE 227 HA -0.27 0.06 0.18 -0.75 4.62 3.83 1xlwA1 PHE 227 HB2 -0.11 0.04 -0.00 -0.04 3.15 3.03 1xlwA1 PHE 227 HB3 -0.11 0.08 0.02 -0.04 3.06 3.01 1xlwA1 PHE 227 HD2 -0.05 0.02 -0.37 -0.04 7.28 6.84 1xlwA1 PHE 227 HE2 0.15 0.02 -0.24 -0.04 7.38 7.26 1xlwA1 PHE 227 HZ 0.10 0.07 -0.22 -0.04 7.32 7.22 1xlwA1 ASN 228 H -1.07 0.01 -0.40 -0.55 8.53 6.53 1xlwA1 ASN 228 HA -0.24 0.13 0.47 -0.75 4.76 4.36 1xlwA1 ASN 228 HB2 -0.21 0.05 0.03 -0.04 2.88 2.71 1xlwA1 ASN 228 HB3 -0.58 -0.02 -0.05 -0.04 2.79 2.10 1xlwA1 ASN 228 HD21 -0.06 0.31 0.05 -0.04 7.03 7.29 1xlwA1 ASN 228 HD22 -0.10 0.02 -0.10 -0.04 7.74 7.52 1xlwA1 ALA 229 H -0.63 0.29 -0.35 -0.55 8.40 7.16 1xlwA1 ALA 229 HA -0.58 0.14 0.54 -0.75 4.34 3.69 1xlwA1 ALA 229 HB3 -1.39 -0.01 0.14 -0.04 1.41 0.11 1xlwA1 PRO 230 HA -0.25 0.13 0.34 -0.51 4.44 4.15 1xlwA1 PRO 230 HB2 -0.25 0.02 -0.02 -0.04 2.28 1.99 1xlwA1 PRO 230 HB3 -0.25 0.05 0.10 -0.04 2.02 1.87 1xlwA1 PRO 230 HG2 -0.89 -0.05 0.01 -0.04 2.03 1.06 1xlwA1 PRO 230 HG3 -1.70 0.11 -0.00 -0.04 2.03 0.39 1xlwA1 PRO 230 HD2 -0.75 0.11 0.32 -0.04 3.68 3.32 1xlwA1 PRO 230 HD3 -0.60 0.23 0.28 -0.04 3.65 3.52 1xlwA1 TRP 231 H -0.86 0.07 -0.31 -0.55 7.97 6.32 1xlwA1 TRP 231 HA -0.14 0.16 0.51 -0.75 4.62 4.39 1xlwA1 TRP 231 HB2 -0.16 0.04 0.06 -0.04 3.23 3.14 1xlwA1 TRP 231 HB3 -0.26 0.04 0.04 -0.04 3.23 3.00 1xlwA1 TRP 231 HD1 -0.65 -0.01 0.06 -0.04 7.22 6.57 1xlwA1 TRP 231 HE1 -1.33 0.29 0.08 -0.04 10.20 9.20 1xlwA1 TRP 231 HE3 0.02 0.10 -0.43 -0.04 7.59 7.23 1xlwA1 TRP 231 HZ2 -0.04 0.01 0.07 -0.04 7.44 7.44 1xlwA1 TRP 231 HZ3 -0.06 -0.05 -0.09 -0.04 7.13 6.89 1xlwA1 TRP 231 HH2 -0.06 0.04 -0.38 -0.04 7.19 6.74 1xlwA1 ALA 232 H -0.55 0.48 -0.40 -0.55 8.40 7.39 1xlwA1 ALA 232 HA 0.23 0.04 0.10 -0.75 4.34 3.95 1xlwA1 ALA 232 HB3 -0.67 0.05 0.02 -0.04 1.41 0.76 1xlwA1 VAL 233 H -0.12 0.27 -0.16 -0.55 8.24 7.67 1xlwA1 VAL 233 HA -0.16 0.23 1.00 -0.75 4.13 4.45 1xlwA1 VAL 233 HB -0.04 -0.03 0.01 -0.04 2.12 2.02 1xlwA1 VAL 233 HG13 -0.06 -0.02 -0.21 -0.04 0.97 0.64 1xlwA1 VAL 233 HG23 -0.02 0.02 -0.20 -0.04 0.95 0.70 1xlwA1 THR 234 H -0.11 0.77 0.16 -0.55 8.28 8.54 1xlwA1 THR 234 HA -0.05 0.07 0.67 -0.75 4.39 4.34 1xlwA1 THR 234 HB -0.05 0.05 0.02 -0.04 4.32 4.30 1xlwA1 THR 234 HG23 -0.07 0.03 -0.03 -0.04 1.22 1.11 1xlwA1 SER 235 H -0.00 0.15 0.19 -0.55 8.46 8.26 1xlwA1 SER 235 HA 0.01 0.11 0.57 -0.75 4.49 4.43 1xlwA1 SER 235 HB2 0.05 0.00 0.21 -0.04 3.95 4.17 1xlwA1 SER 235 HB3 0.03 0.18 0.20 -0.04 3.93 4.30 1xlwA1 LEU 236 H 0.04 0.17 0.23 -0.55 8.37 8.27 1xlwA1 LEU 236 HA 0.02 0.16 0.53 -0.75 4.35 4.31 1xlwA1 LEU 236 HB2 0.04 -0.03 0.22 -0.04 1.64 1.83 1xlwA1 LEU 236 HB3 0.05 0.04 0.04 -0.04 1.64 1.73 1xlwA1 LEU 236 HG 0.03 0.02 0.10 -0.04 1.64 1.75 1xlwA1 LEU 236 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1xlwA1 LEU 236 HD23 0.02 0.03 0.09 -0.04 0.89 1.00 1xlwA1 TYR 237 H 0.16 0.04 -0.11 -0.55 8.29 7.83 1xlwA1 TYR 237 HA -0.00 0.13 0.60 -0.75 4.56 4.53 1xlwA1 TYR 237 HB2 -0.00 0.01 0.12 -0.04 3.06 3.14 1xlwA1 TYR 237 HB3 -0.00 -0.02 0.09 -0.04 2.98 3.00 1xlwA1 TYR 237 HD2 0.00 0.00 -0.02 -0.04 7.15 7.09 1xlwA1 TYR 237 HE2 0.01 0.02 0.01 -0.04 6.85 6.84 1xlwA1 GLU 238 H 0.08 0.02 -0.12 -0.55 8.60 8.02 1xlwA1 GLU 238 HA -0.11 0.08 0.52 -0.75 4.29 4.03 1xlwA1 GLU 238 HB2 -0.02 0.01 0.15 -0.04 2.09 2.18 1xlwA1 GLU 238 HB3 -0.06 0.11 0.04 -0.04 1.99 2.03 1xlwA1 GLU 238 HG2 0.03 0.07 0.08 -0.04 2.34 2.47 1xlwA1 GLU 238 HG3 0.09 -0.12 0.10 -0.04 2.34 2.37 1xlwA1 ALA 239 H -0.03 0.57 -0.16 -0.55 8.40 8.23 1xlwA1 ALA 239 HA -0.07 0.07 0.42 -0.75 4.34 4.00 1xlwA1 ALA 239 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1xlwA1 ARG 240 H -0.07 0.42 -0.17 -0.55 8.46 8.10 1xlwA1 ARG 240 HA -0.03 0.09 0.54 -0.75 4.34 4.18 1xlwA1 ARG 240 HB2 -0.04 0.02 0.19 -0.04 1.90 2.03 1xlwA1 ARG 240 HB3 -0.13 0.09 0.26 -0.04 1.80 1.98 1xlwA1 ARG 240 HG2 -0.12 0.00 -0.15 -0.04 1.67 1.36 1xlwA1 ARG 240 HG3 -0.05 -0.05 0.02 -0.04 1.67 1.55 1xlwA1 ARG 240 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 1xlwA1 ARG 240 HD3 -0.03 -0.02 0.04 -0.04 3.22 3.18 1xlwA1 ASN 241 H -0.22 0.44 -0.05 -0.55 8.53 8.15 1xlwA1 ASN 241 HA -0.12 -0.04 0.41 -0.75 4.76 4.26 1xlwA1 ASN 241 HB2 -0.39 0.08 0.21 -0.04 2.88 2.73 1xlwA1 ASN 241 HB3 -0.18 0.13 0.12 -0.04 2.79 2.82 1xlwA1 ASN 241 HD21 -0.05 -0.04 0.04 -0.04 7.03 6.94 1xlwA1 ASN 241 HD22 -0.08 0.08 0.02 -0.04 7.74 7.72 1xlwA1 ARG 242 H -0.10 0.44 -0.25 -0.55 8.46 8.01 1xlwA1 ARG 242 HA -0.05 0.18 0.65 -0.75 4.34 4.36 1xlwA1 ARG 242 HB2 -0.20 0.05 0.17 -0.04 1.90 1.87 1xlwA1 ARG 242 HB3 -0.39 -0.07 0.05 -0.04 1.80 1.34 1xlwA1 ARG 242 HG2 -0.16 0.06 -0.03 -0.04 1.67 1.50 1xlwA1 ARG 242 HG3 -0.15 0.28 0.15 -0.04 1.67 1.91 1xlwA1 ARG 242 HD2 -0.26 -0.05 -0.10 -0.04 3.22 2.78 1xlwA1 ARG 242 HD3 -0.40 0.07 0.05 -0.04 3.22 2.89 1xlwA1 THR 243 H 0.03 0.65 0.08 -0.55 8.28 8.49 1xlwA1 THR 243 HA 0.15 -0.02 0.50 -0.75 4.39 4.27 1xlwA1 THR 243 HB 0.01 0.14 0.32 -0.04 4.32 4.75 1xlwA1 THR 243 HG23 -0.04 -0.04 -0.15 -0.04 1.22 0.95 1xlwA1 LEU 244 H -0.01 0.63 -0.04 -0.55 8.37 8.41 1xlwA1 LEU 244 HA -0.00 -0.01 0.52 -0.75 4.35 4.11 1xlwA1 LEU 244 HB2 -0.03 0.09 0.11 -0.04 1.64 1.76 1xlwA1 LEU 244 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.53 1xlwA1 LEU 244 HG -0.03 0.24 0.09 -0.04 1.64 1.90 1xlwA1 LEU 244 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.81 1xlwA1 LEU 244 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 1xlwA1 ASN 245 H 0.00 0.64 -0.08 -0.55 8.53 8.54 1xlwA1 ASN 245 HA 0.02 -0.04 0.64 -0.75 4.76 4.62 1xlwA1 ASN 245 HB2 0.02 0.12 0.33 -0.04 2.88 3.31 1xlwA1 ASN 245 HB3 0.04 -0.04 0.03 -0.04 2.79 2.78 1xlwA1 ASN 245 HD21 -0.03 -0.19 0.04 -0.04 7.03 6.82 1xlwA1 ASN 245 HD22 -0.02 0.58 0.13 -0.04 7.74 8.39 1xlwA1 LEU 246 H 0.10 0.66 -0.16 -0.55 8.37 8.42 1xlwA1 LEU 246 HA 0.11 0.05 0.43 -0.75 4.35 4.17 1xlwA1 LEU 246 HB2 0.25 0.07 0.10 -0.04 1.64 2.03 1xlwA1 LEU 246 HB3 0.08 0.13 0.10 -0.04 1.64 1.91 1xlwA1 LEU 246 HG 0.04 -0.02 -0.18 -0.04 1.64 1.44 1xlwA1 LEU 246 HD13 0.11 0.00 -0.09 -0.04 0.93 0.91 1xlwA1 LEU 246 HD23 -0.13 -0.02 -0.05 -0.04 0.89 0.65 1xlwA1 ALA 247 H 0.03 0.44 -0.24 -0.55 8.40 8.08 1xlwA1 ALA 247 HA 0.01 0.04 0.36 -0.75 4.34 4.00 1xlwA1 ALA 247 HB3 -0.00 0.05 -0.09 -0.04 1.41 1.32 1xlwA1 LYS 248 H 0.01 0.75 -0.05 -0.55 8.42 8.58 1xlwA1 LYS 248 HA 0.01 -0.10 0.43 -0.75 4.32 3.89 1xlwA1 LYS 248 HB2 0.01 0.04 0.18 -0.04 1.87 2.05 1xlwA1 LYS 248 HB3 0.01 0.22 0.20 -0.04 1.79 2.19 1xlwA1 LYS 248 HG2 -0.00 0.02 -0.12 -0.04 1.46 1.32 1xlwA1 LYS 248 HG3 0.00 -0.08 0.05 -0.04 1.46 1.39 1xlwA1 LYS 248 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1xlwA1 LYS 248 HD3 -0.00 0.04 0.01 -0.04 1.68 1.68 1xlwA1 LYS 248 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1xlwA1 LYS 248 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1xlwA1 LEU 249 H 0.03 0.61 -0.22 -0.55 8.37 8.24 1xlwA1 LEU 249 HA 0.00 -0.01 0.25 -0.75 4.35 3.83 1xlwA1 LEU 249 HB2 0.07 0.10 0.11 -0.04 1.64 1.87 1xlwA1 LEU 249 HB3 0.04 -0.07 0.08 -0.04 1.64 1.65 1xlwA1 LEU 249 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 1xlwA1 LEU 249 HD13 0.13 0.02 -0.18 -0.04 0.93 0.86 1xlwA1 LEU 249 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 1xlwA1 THR 250 H 0.03 0.32 -0.53 -0.55 8.28 7.55 1xlwA1 THR 250 HA 0.02 0.15 0.88 -0.75 4.39 4.68 1xlwA1 THR 250 HB 0.03 -0.08 0.10 -0.04 4.32 4.33 1xlwA1 THR 250 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 1xlwA1 GLY 251 H 0.01 0.50 -0.08 -0.55 8.43 8.31 1xlwA1 GLY 251 HA2 0.01 -0.01 0.35 -0.51 4.01 3.84 1xlwA1 GLY 251 HA3 0.01 0.03 0.52 -0.51 4.01 4.06 1xlwA1 CYS 252 H 0.01 0.75 -0.02 -0.55 8.50 8.70 1xlwA1 CYS 252 HA 0.01 0.21 0.66 -0.75 4.58 4.70 1xlwA1 CYS 252 HB2 0.01 0.01 0.04 -0.04 2.97 2.99 1xlwA1 CYS 252 HB3 0.01 -0.03 0.12 -0.04 2.97 3.03 1xlwA1 SER 253 H 0.01 0.11 -0.34 -0.55 8.46 7.68 1xlwA1 SER 253 HA 0.00 -0.00 0.38 -0.75 4.49 4.11 1xlwA1 SER 253 HB2 0.00 0.00 -0.01 -0.04 3.95 3.90 1xlwA1 SER 253 HB3 0.00 0.00 -0.03 -0.04 3.93 3.86 1xlwA1 ARG 254 H -0.00 0.22 0.18 -0.55 8.46 8.31 1xlwA1 ARG 254 HA 0.00 0.15 0.77 -0.75 4.34 4.51 1xlwA1 ARG 254 HB2 -0.00 0.03 -0.15 -0.04 1.90 1.74 1xlwA1 ARG 254 HB3 0.00 -0.24 -0.02 -0.04 1.80 1.49 1xlwA1 ARG 254 HG2 0.00 0.30 -0.61 -0.04 1.67 1.32 1xlwA1 ARG 254 HG3 0.00 0.02 -0.41 -0.04 1.67 1.24 1xlwA1 ARG 254 HD2 0.00 -0.18 -0.01 -0.04 3.22 3.00 1xlwA1 ARG 254 HD3 0.00 0.17 0.02 -0.04 3.22 3.37 1xlwA1 GLU 255 H 0.00 0.14 0.10 -0.55 8.60 8.30 1xlwA1 GLU 255 HA 0.00 0.12 0.52 -0.75 4.29 4.18 1xlwA1 GLU 255 HB2 0.00 0.01 0.01 -0.04 2.09 2.07 1xlwA1 GLU 255 HB3 0.00 0.04 0.09 -0.04 1.99 2.09 1xlwA1 GLU 255 HG2 0.00 -0.12 0.17 -0.04 2.34 2.35 1xlwA1 GLU 255 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 1xlwA1 ASN 256 H 0.00 0.08 -0.02 -0.55 8.53 8.05 1xlwA1 ASN 256 HA 0.00 0.15 0.65 -0.75 4.76 4.81 1xlwA1 ASN 256 HB2 0.00 0.07 0.06 -0.04 2.88 2.97 1xlwA1 ASN 256 HB3 0.00 -0.02 0.10 -0.04 2.79 2.83 1xlwA1 ASN 256 HD21 0.00 0.05 0.01 -0.04 7.03 7.05 1xlwA1 ASN 256 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 1xlwA1 GLU 257 H -0.00 0.23 0.18 -0.55 8.60 8.47 1xlwA1 GLU 257 HA -0.01 0.15 0.45 -0.75 4.29 4.13 1xlwA1 GLU 257 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.16 1xlwA1 GLU 257 HB3 -0.01 0.07 0.05 -0.04 1.99 2.05 1xlwA1 GLU 257 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 1xlwA1 GLU 257 HG3 -0.00 0.02 0.09 -0.04 2.34 2.41 1xlwA1 THR 258 H -0.00 0.09 -0.09 -0.55 8.28 7.73 1xlwA1 THR 258 HA -0.00 0.15 0.47 -0.75 4.39 4.26 1xlwA1 THR 258 HB 0.00 -0.04 0.04 -0.04 4.32 4.28 1xlwA1 THR 258 HG23 0.01 0.03 -0.01 -0.04 1.22 1.20 1xlwA1 GLU 259 H 0.00 0.06 -0.63 -0.55 8.60 7.48 1xlwA1 GLU 259 HA 0.01 0.11 0.66 -0.75 4.29 4.32 1xlwA1 GLU 259 HB2 0.00 0.10 0.05 -0.04 2.09 2.21 1xlwA1 GLU 259 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1xlwA1 GLU 259 HG2 0.01 0.05 -0.08 -0.04 2.34 2.28 1xlwA1 GLU 259 HG3 0.00 -0.11 -0.05 -0.04 2.34 2.14 1xlwA1 ILE 260 H -0.00 0.21 -0.11 -0.55 8.25 7.79 1xlwA1 ILE 260 HA -0.00 0.28 0.67 -0.75 4.18 4.37 1xlwA1 ILE 260 HB -0.03 0.07 0.13 -0.04 1.89 2.03 1xlwA1 ILE 260 HG12 -0.01 0.02 0.10 -0.04 1.49 1.57 1xlwA1 ILE 260 HG13 -0.01 0.01 0.03 -0.04 1.21 1.20 1xlwA1 ILE 260 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1xlwA1 ILE 260 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 1xlwA1 ILE 261 H -0.01 0.32 -0.22 -0.55 8.25 7.79 1xlwA1 ILE 261 HA -0.03 0.05 0.19 -0.75 4.18 3.63 1xlwA1 ILE 261 HB 0.01 0.00 0.01 -0.04 1.89 1.88 1xlwA1 ILE 261 HG12 -0.04 0.11 0.01 -0.04 1.49 1.52 1xlwA1 ILE 261 HG13 -0.05 -0.02 -0.22 -0.04 1.21 0.88 1xlwA1 ILE 261 HG23 0.09 0.03 -0.22 -0.04 0.93 0.79 1xlwA1 ILE 261 HD13 -0.20 -0.01 -0.17 -0.04 0.88 0.46 1xlwA1 LYS 262 H 0.02 0.36 -0.15 -0.55 8.42 8.10 1xlwA1 LYS 262 HA 0.05 0.07 0.40 -0.75 4.32 4.08 1xlwA1 LYS 262 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 1xlwA1 LYS 262 HB3 0.02 -0.00 0.08 -0.04 1.79 1.85 1xlwA1 LYS 262 HG2 0.02 0.01 -0.10 -0.04 1.46 1.36 1xlwA1 LYS 262 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1xlwA1 LYS 262 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1xlwA1 LYS 262 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.60 1xlwA1 LYS 262 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1xlwA1 LYS 262 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1xlwA1 CYS 263 H 0.02 0.41 -0.40 -0.55 8.50 7.99 1xlwA1 CYS 263 HA 0.03 -0.02 0.36 -0.75 4.58 4.18 1xlwA1 CYS 263 HB2 0.02 -0.05 0.11 -0.04 2.97 3.01 1xlwA1 CYS 263 HB3 0.02 0.22 0.22 -0.04 2.97 3.39 1xlwA1 LEU 264 H 0.05 0.61 -0.05 -0.55 8.37 8.43 1xlwA1 LEU 264 HA 0.09 -0.04 0.36 -0.75 4.35 4.01 1xlwA1 LEU 264 HB2 0.08 0.10 0.06 -0.04 1.64 1.84 1xlwA1 LEU 264 HB3 0.29 -0.06 -0.05 -0.04 1.64 1.79 1xlwA1 LEU 264 HG 0.01 0.05 -0.04 -0.04 1.64 1.62 1xlwA1 LEU 264 HD13 -0.16 -0.02 -0.16 -0.04 0.93 0.55 1xlwA1 LEU 264 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.76 1xlwA1 ARG 265 H 0.13 0.51 -0.39 -0.55 8.46 8.16 1xlwA1 ARG 265 HA 0.03 0.02 0.53 -0.75 4.34 4.16 1xlwA1 ARG 265 HB2 0.06 0.12 0.11 -0.04 1.90 2.15 1xlwA1 ARG 265 HB3 0.02 -0.07 0.06 -0.04 1.80 1.77 1xlwA1 ARG 265 HG2 0.09 -0.08 -0.07 -0.04 1.67 1.57 1xlwA1 ARG 265 HG3 0.19 0.10 -0.10 -0.04 1.67 1.82 1xlwA1 ARG 265 HD2 0.02 -0.13 0.07 -0.04 3.22 3.14 1xlwA1 ARG 265 HD3 0.01 0.08 -0.02 -0.04 3.22 3.26 1xlwA1 ASN 266 H 0.04 0.55 -0.31 -0.55 8.53 8.26 1xlwA1 ASN 266 HA 0.01 0.06 0.80 -0.75 4.76 4.88 1xlwA1 ASN 266 HB2 0.02 0.21 0.14 -0.04 2.88 3.21 1xlwA1 ASN 266 HB3 0.01 -0.13 0.05 -0.04 2.79 2.68 1xlwA1 ASN 266 HD21 0.01 -0.10 -0.05 -0.04 7.03 6.86 1xlwA1 ASN 266 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.70 1xlwA1 LYS 267 H 0.04 0.26 -0.20 -0.55 8.42 7.96 1xlwA1 LYS 267 HA 0.02 -0.03 0.48 -0.75 4.32 4.03 1xlwA1 LYS 267 HB2 0.05 0.17 0.07 -0.04 1.87 2.13 1xlwA1 LYS 267 HB3 0.03 -0.10 0.02 -0.04 1.79 1.70 1xlwA1 LYS 267 HG2 0.04 0.10 -0.02 -0.04 1.46 1.54 1xlwA1 LYS 267 HG3 0.05 -0.03 -0.02 -0.04 1.46 1.42 1xlwA1 LYS 267 HD2 0.03 0.01 0.03 -0.04 1.69 1.71 1xlwA1 LYS 267 HD3 0.02 -0.13 0.06 -0.04 1.68 1.59 1xlwA1 LYS 267 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.85 1xlwA1 LYS 267 HE3 0.02 0.28 0.01 -0.04 2.99 3.26 1xlwA1 ASP 268 H 0.01 0.07 0.18 -0.55 8.40 8.11 1xlwA1 ASP 268 HA -0.00 0.22 0.68 -0.75 4.63 4.77 1xlwA1 ASP 268 HB2 0.01 -0.09 0.15 -0.04 2.71 2.74 1xlwA1 ASP 268 HB3 0.00 -0.10 0.06 -0.04 2.70 2.63 1xlwA1 PRO 269 HA -0.02 0.13 0.33 -0.51 4.44 4.36 1xlwA1 PRO 269 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 1xlwA1 PRO 269 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 1xlwA1 PRO 269 HG2 -0.01 0.02 0.11 -0.04 2.03 2.10 1xlwA1 PRO 269 HG3 -0.03 0.05 0.12 -0.04 2.03 2.13 1xlwA1 PRO 269 HD2 -0.01 0.06 0.28 -0.04 3.68 3.96 1xlwA1 PRO 269 HD3 -0.03 0.32 0.24 -0.04 3.65 4.14 1xlwA1 GLN 270 H 0.00 0.10 -0.38 -0.55 8.47 7.65 1xlwA1 GLN 270 HA 0.02 0.08 0.28 -0.75 4.36 3.99 1xlwA1 GLN 270 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 1xlwA1 GLN 270 HB3 0.01 0.01 0.01 -0.04 2.02 2.02 1xlwA1 GLN 270 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 1xlwA1 GLN 270 HG3 0.02 0.01 -0.02 -0.04 2.39 2.36 1xlwA1 GLN 270 HE21 0.01 0.08 -0.04 -0.04 6.97 6.99 1xlwA1 GLN 270 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1xlwA1 GLU 271 H 0.02 0.43 -0.25 -0.55 8.60 8.25 1xlwA1 GLU 271 HA 0.04 0.06 0.53 -0.75 4.29 4.17 1xlwA1 GLU 271 HB2 0.02 -0.07 0.09 -0.04 2.09 2.10 1xlwA1 GLU 271 HB3 0.03 0.08 0.11 -0.04 1.99 2.17 1xlwA1 GLU 271 HG2 0.04 0.05 -0.21 -0.04 2.34 2.17 1xlwA1 GLU 271 HG3 0.04 -0.02 0.07 -0.04 2.34 2.39 1xlwA1 ILE 272 H 0.03 0.36 -0.15 -0.55 8.25 7.94 1xlwA1 ILE 272 HA 0.05 0.09 0.56 -0.75 4.18 4.13 1xlwA1 ILE 272 HB 0.03 0.11 0.14 -0.04 1.89 2.13 1xlwA1 ILE 272 HG12 0.11 -0.01 -0.02 -0.04 1.49 1.53 1xlwA1 ILE 272 HG13 0.06 -0.04 -0.06 -0.04 1.21 1.13 1xlwA1 ILE 272 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 1xlwA1 ILE 272 HD13 0.09 0.06 -0.09 -0.04 0.88 0.90 1xlwA1 LEU 273 H 0.03 0.56 -0.06 -0.55 8.37 8.35 1xlwA1 LEU 273 HA 0.04 -0.05 0.35 -0.75 4.35 3.94 1xlwA1 LEU 273 HB2 0.03 0.07 0.10 -0.04 1.64 1.81 1xlwA1 LEU 273 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 1xlwA1 LEU 273 HG 0.02 0.09 0.02 -0.04 1.64 1.73 1xlwA1 LEU 273 HD13 0.02 0.02 -0.16 -0.04 0.93 0.76 1xlwA1 LEU 273 HD23 0.03 -0.04 0.01 -0.04 0.89 0.85 1xlwA1 LEU 274 H 0.06 0.45 -0.16 -0.55 8.37 8.18 1xlwA1 LEU 274 HA 0.10 -0.02 0.37 -0.75 4.35 4.04 1xlwA1 LEU 274 HB2 0.08 0.10 0.17 -0.04 1.64 1.95 1xlwA1 LEU 274 HB3 0.12 -0.01 -0.01 -0.04 1.64 1.70 1xlwA1 LEU 274 HG 0.08 -0.04 0.05 -0.04 1.64 1.69 1xlwA1 LEU 274 HD13 0.05 0.01 0.05 -0.04 0.93 1.00 1xlwA1 LEU 274 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1xlwA1 ASN 275 H 0.11 0.39 -0.36 -0.55 8.53 8.12 1xlwA1 ASN 275 HA 0.40 0.13 0.85 -0.75 4.76 5.39 1xlwA1 ASN 275 HB2 0.11 0.13 0.08 -0.04 2.88 3.16 1xlwA1 ASN 275 HB3 0.16 -0.06 0.08 -0.04 2.79 2.93 1xlwA1 ASN 275 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.97 1xlwA1 ASN 275 HD22 0.07 0.33 0.06 -0.04 7.74 8.16 1xlwA1 GLU 276 H 0.11 0.43 -0.16 -0.55 8.60 8.43 1xlwA1 GLU 276 HA 0.33 0.04 0.40 -0.75 4.29 4.30 1xlwA1 GLU 276 HB2 0.10 0.15 0.16 -0.04 2.09 2.45 1xlwA1 GLU 276 HB3 0.25 -0.09 0.00 -0.04 1.99 2.11 1xlwA1 GLU 276 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.27 1xlwA1 GLU 276 HG3 0.04 0.32 0.04 -0.04 2.34 2.70 1xlwA1 ALA 277 H -0.09 0.26 -0.22 -0.55 8.40 7.80 1xlwA1 ALA 277 HA -0.16 0.00 0.27 -0.75 4.34 3.70 1xlwA1 ALA 277 HB3 -0.63 0.02 0.07 -0.04 1.41 0.83 1xlwA1 PHE 278 H -0.01 0.26 -0.44 -0.55 8.34 7.60 1xlwA1 PHE 278 HA 0.00 0.21 0.39 -0.75 4.62 4.47 1xlwA1 PHE 278 HB2 0.02 0.08 0.02 -0.04 3.15 3.23 1xlwA1 PHE 278 HB3 0.00 -0.02 0.09 -0.04 3.06 3.09 1xlwA1 PHE 278 HD2 0.02 0.06 0.03 -0.04 7.28 7.34 1xlwA1 PHE 278 HE2 0.02 0.08 0.04 -0.04 7.38 7.48 1xlwA1 PHE 278 HZ 0.02 -0.04 0.01 -0.04 7.32 7.26 1xlwA1 VAL 279 H 0.08 0.37 -0.28 -0.55 8.24 7.86 1xlwA1 VAL 279 HA 0.08 0.02 0.22 -0.75 4.13 3.69 1xlwA1 VAL 279 HB 0.04 -0.04 0.24 -0.04 2.12 2.31 1xlwA1 VAL 279 HG13 0.27 0.02 -0.01 -0.04 0.97 1.21 1xlwA1 VAL 279 HG23 -0.17 0.07 -0.03 -0.04 0.95 0.78 1xlwA1 VAL 280 H -0.01 0.19 -0.63 -0.55 8.24 7.25 1xlwA1 VAL 280 HA -0.04 0.14 0.81 -0.75 4.13 4.29 1xlwA1 VAL 280 HB -0.01 0.06 -0.00 -0.04 2.12 2.13 1xlwA1 VAL 280 HG13 -0.08 -0.03 -0.10 -0.04 0.97 0.71 1xlwA1 VAL 280 HG23 -0.04 -0.03 -0.13 -0.04 0.95 0.71 1xlwA1 PRO 281 HA -0.15 0.10 0.48 -0.51 4.44 4.35 1xlwA1 PRO 281 HB2 -0.73 0.01 -0.02 -0.04 2.28 1.51 1xlwA1 PRO 281 HB3 -0.22 0.00 0.10 -0.04 2.02 1.87 1xlwA1 PRO 281 HG2 -0.02 -0.06 0.15 -0.04 2.03 2.06 1xlwA1 PRO 281 HG3 -0.04 0.02 0.10 -0.04 2.03 2.06 1xlwA1 PRO 281 HD2 -0.02 0.10 0.25 -0.04 3.68 3.97 1xlwA1 PRO 281 HD3 -0.05 0.15 0.13 -0.04 3.65 3.85 1xlwA1 TYR 282 H -0.02 0.12 0.00 -0.55 8.29 7.85 1xlwA1 TYR 282 HA 0.01 0.16 0.84 -0.75 4.56 4.82 1xlwA1 TYR 282 HB2 0.01 -0.07 0.03 -0.04 3.06 2.99 1xlwA1 TYR 282 HB3 0.00 0.11 0.06 -0.04 2.98 3.11 1xlwA1 TYR 282 HD2 0.02 0.01 -0.01 -0.04 7.15 7.13 1xlwA1 TYR 282 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.78 1xlwA1 GLY 283 H 0.06 0.18 0.12 -0.55 8.43 8.24 1xlwA1 GLY 283 HA2 0.00 0.13 0.75 -0.51 4.01 4.38 1xlwA1 GLY 283 HA3 -0.02 0.06 0.34 -0.51 4.01 3.87 1xlwA1 THR 284 H -0.06 0.09 0.19 -0.55 8.28 7.95 1xlwA1 THR 284 HA -0.17 0.34 0.72 -0.75 4.39 4.53 1xlwA1 THR 284 HB -0.31 0.09 0.12 -0.04 4.32 4.18 1xlwA1 THR 284 HG23 -0.09 0.10 -0.19 -0.04 1.22 1.00 1xlwA1 PRO 285 HA -0.02 0.12 0.54 -0.51 4.44 4.56 1xlwA1 PRO 285 HB2 0.28 -0.06 -0.04 -0.04 2.28 2.43 1xlwA1 PRO 285 HB3 0.20 0.01 0.16 -0.04 2.02 2.35 1xlwA1 PRO 285 HG2 -0.35 -0.00 -0.09 -0.04 2.03 1.55 1xlwA1 PRO 285 HG3 -0.07 0.34 -0.01 -0.04 2.03 2.25 1xlwA1 PRO 285 HD2 -0.72 0.08 0.08 -0.04 3.68 3.07 1xlwA1 PRO 285 HD3 -0.42 0.22 0.11 -0.04 3.65 3.52 1xlwA1 LEU 286 H -0.10 0.03 -0.59 -0.55 8.37 7.16 1xlwA1 LEU 286 HA -0.29 0.16 0.74 -0.75 4.35 4.21 1xlwA1 LEU 286 HB2 -0.16 0.03 -0.02 -0.04 1.64 1.45 1xlwA1 LEU 286 HB3 -0.32 -0.01 0.09 -0.04 1.64 1.37 1xlwA1 LEU 286 HG -0.80 0.04 -0.25 -0.04 1.64 0.59 1xlwA1 LEU 286 HD13 -0.41 -0.00 -0.06 -0.04 0.93 0.41 1xlwA1 LEU 286 HD23 -1.03 -0.02 0.00 -0.04 0.89 -0.20 1xlwA1 SER 287 H -0.09 0.43 -0.18 -0.55 8.46 8.08 1xlwA1 SER 287 HA -0.04 0.03 0.34 -0.75 4.49 4.07 1xlwA1 SER 287 HB2 -0.06 0.16 0.16 -0.04 3.95 4.17 1xlwA1 SER 287 HB3 -0.05 0.01 -0.08 -0.04 3.93 3.77 1xlwA1 VAL 288 H -0.01 0.20 0.04 -0.55 8.24 7.93 1xlwA1 VAL 288 HA 0.03 0.16 0.79 -0.75 4.13 4.35 1xlwA1 VAL 288 HB 0.09 0.04 0.16 -0.04 2.12 2.37 1xlwA1 VAL 288 HG13 0.12 0.03 -0.18 -0.04 0.97 0.90 1xlwA1 VAL 288 HG23 0.16 0.05 -0.10 -0.04 0.95 1.02 1xlwA1 ASN 289 H -0.00 0.17 -0.09 -0.55 8.53 8.06 1xlwA1 ASN 289 HA -0.21 0.08 0.21 -0.75 4.76 4.08 1xlwA1 ASN 289 HB2 0.02 -0.07 0.03 -0.04 2.88 2.82 1xlwA1 ASN 289 HB3 -0.41 0.05 -0.04 -0.04 2.79 2.35 1xlwA1 ASN 289 HD21 -0.07 0.09 0.01 -0.04 7.03 7.03 1xlwA1 ASN 289 HD22 0.01 0.06 -0.17 -0.04 7.74 7.60 1xlwA1 PHE 290 H 0.12 0.09 -0.22 -0.55 8.34 7.78 1xlwA1 PHE 290 HA 0.03 0.19 0.72 -0.75 4.62 4.81 1xlwA1 PHE 290 HB2 0.14 -0.16 -0.17 -0.04 3.15 2.91 1xlwA1 PHE 290 HB3 0.19 0.02 -0.38 -0.04 3.06 2.85 1xlwA1 PHE 290 HD2 0.06 -0.00 -0.14 -0.04 7.28 7.15 1xlwA1 PHE 290 HE2 0.02 0.03 -0.06 -0.04 7.38 7.32 1xlwA1 PHE 290 HZ 0.02 0.11 -0.09 -0.04 7.32 7.32 1xlwA1 GLY 291 H -0.06 0.20 -0.05 -0.55 8.43 7.98 1xlwA1 GLY 291 HA2 -0.89 0.14 0.74 -0.51 4.01 3.49 1xlwA1 GLY 291 HA3 -0.42 0.11 0.23 -0.51 4.01 3.42 1xlwA1 PRO 292 HA -0.10 -0.07 0.55 -0.51 4.44 4.31 1xlwA1 PRO 292 HB2 -0.27 0.05 0.12 -0.04 2.28 2.14 1xlwA1 PRO 292 HB3 -0.24 -0.01 0.11 -0.04 2.02 1.84 1xlwA1 PRO 292 HG2 -0.82 0.09 0.11 -0.04 2.03 1.37 1xlwA1 PRO 292 HG3 -1.00 -0.04 0.08 -0.04 2.03 1.03 1xlwA1 PRO 292 HD2 -0.94 0.36 0.22 -0.04 3.68 3.28 1xlwA1 PRO 292 HD3 -2.43 0.07 0.19 -0.04 3.65 1.44 1xlwA1 THR 293 H 0.00 0.11 0.26 -0.55 8.28 8.10 1xlwA1 THR 293 HA -0.03 0.35 0.90 -0.75 4.39 4.86 1xlwA1 THR 293 HB 0.02 -0.03 -0.01 -0.04 4.32 4.25 1xlwA1 THR 293 HG23 0.02 0.09 -0.12 -0.04 1.22 1.17 1xlwA1 VAL 294 H -0.00 0.17 0.08 -0.55 8.24 7.94 1xlwA1 VAL 294 HA 0.01 0.09 0.70 -0.75 4.13 4.18 1xlwA1 VAL 294 HB 0.01 -0.04 0.15 -0.04 2.12 2.20 1xlwA1 VAL 294 HG13 -0.00 -0.00 -0.29 -0.04 0.97 0.64 1xlwA1 VAL 294 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 1xlwA1 ASP 295 H 0.07 0.11 0.21 -0.55 8.40 8.24 1xlwA1 ASP 295 HA 0.06 0.19 0.66 -0.75 4.63 4.78 1xlwA1 ASP 295 HB2 0.12 0.13 0.07 -0.04 2.71 3.00 1xlwA1 ASP 295 HB3 0.10 0.04 -0.08 -0.04 2.70 2.73 1xlwA1 GLY 296 H 0.04 0.40 -0.06 -0.55 8.43 8.26 1xlwA1 GLY 296 HA2 0.03 0.06 0.25 -0.51 4.01 3.84 1xlwA1 GLY 296 HA3 0.04 0.08 0.45 -0.51 4.01 4.07 1xlwA1 ASP 297 H 0.13 -0.17 -0.45 -0.55 8.40 7.36 1xlwA1 ASP 297 HA 0.12 0.23 0.76 -0.75 4.63 4.98 1xlwA1 ASP 297 HB2 0.13 0.13 -0.27 -0.04 2.71 2.65 1xlwA1 ASP 297 HB3 0.34 -0.15 -0.00 -0.04 2.70 2.84 1xlwA1 PHE 298 H 0.42 0.14 0.04 -0.55 8.34 8.38 1xlwA1 PHE 298 HA -0.07 0.13 0.54 -0.75 4.62 4.46 1xlwA1 PHE 298 HB2 -0.86 0.06 0.06 -0.04 3.15 2.37 1xlwA1 PHE 298 HB3 -0.20 -0.06 0.06 -0.04 3.06 2.81 1xlwA1 PHE 298 HD2 -0.63 -0.01 -0.16 -0.04 7.28 6.44 1xlwA1 PHE 298 HE2 -0.27 0.01 -0.16 -0.04 7.38 6.91 1xlwA1 PHE 298 HZ -1.02 0.03 -0.17 -0.04 7.32 6.12 1xlwA1 LEU 299 H 0.14 -0.07 -0.03 -0.55 8.37 7.86 1xlwA1 LEU 299 HA -0.08 0.30 0.84 -0.75 4.35 4.65 1xlwA1 LEU 299 HB2 0.09 -0.00 0.19 -0.04 1.64 1.88 1xlwA1 LEU 299 HB3 0.00 -0.09 0.12 -0.04 1.64 1.63 1xlwA1 LEU 299 HG 0.05 0.05 -0.08 -0.04 1.64 1.62 1xlwA1 LEU 299 HD13 -0.05 0.01 -0.15 -0.04 0.93 0.69 1xlwA1 LEU 299 HD23 -0.14 0.08 0.02 -0.04 0.89 0.81 1xlwA1 THR 300 H -0.06 0.32 0.02 -0.55 8.28 8.02 1xlwA1 THR 300 HA 0.00 0.00 0.32 -0.75 4.39 3.96 1xlwA1 THR 300 HB -0.02 0.01 0.06 -0.04 4.32 4.33 1xlwA1 THR 300 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.08 1xlwA1 ASP 301 H -0.05 0.25 -0.14 -0.55 8.40 7.92 1xlwA1 ASP 301 HA -0.02 0.10 0.53 -0.75 4.63 4.49 1xlwA1 ASP 301 HB2 -0.03 0.11 -0.37 -0.04 2.71 2.38 1xlwA1 ASP 301 HB3 -0.04 0.02 -0.13 -0.04 2.70 2.51 1xlwA1 MET 302 H -0.02 0.14 0.11 -0.55 8.47 8.16 1xlwA1 MET 302 HA -0.04 0.14 0.54 -0.75 4.52 4.41 1xlwA1 MET 302 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.25 1xlwA1 MET 302 HB3 0.00 0.02 0.09 -0.04 2.03 2.11 1xlwA1 MET 302 HG2 -0.00 0.02 0.08 -0.04 2.63 2.69 1xlwA1 MET 302 HG3 -0.00 -0.02 0.12 -0.04 2.56 2.62 1xlwA1 MET 302 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 1xlwA1 PRO 303 HA -0.25 0.12 0.34 -0.51 4.44 4.13 1xlwA1 PRO 303 HB2 -1.67 0.02 -0.09 -0.04 2.28 0.50 1xlwA1 PRO 303 HB3 -0.73 0.09 0.06 -0.04 2.02 1.40 1xlwA1 PRO 303 HG2 -0.09 0.08 -0.01 -0.04 2.03 1.97 1xlwA1 PRO 303 HG3 -0.22 0.07 -0.00 -0.04 2.03 1.84 1xlwA1 PRO 303 HD2 -0.05 0.06 0.19 -0.04 3.68 3.84 1xlwA1 PRO 303 HD3 -0.10 0.21 0.21 -0.04 3.65 3.93 1xlwA1 ASP 304 H 0.08 0.13 -0.27 -0.55 8.40 7.78 1xlwA1 ASP 304 HA 0.31 0.09 0.36 -0.75 4.63 4.64 1xlwA1 ASP 304 HB2 0.10 0.06 -0.06 -0.04 2.71 2.78 1xlwA1 ASP 304 HB3 0.15 0.07 0.03 -0.04 2.70 2.91 1xlwA1 ILE 305 H 0.03 0.29 -0.38 -0.55 8.25 7.64 1xlwA1 ILE 305 HA 0.05 0.09 0.41 -0.75 4.18 3.97 1xlwA1 ILE 305 HB -0.00 0.06 0.06 -0.04 1.89 1.97 1xlwA1 ILE 305 HG12 0.03 0.02 -0.04 -0.04 1.49 1.46 1xlwA1 ILE 305 HG13 0.02 -0.08 0.04 -0.04 1.21 1.14 1xlwA1 ILE 305 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 1xlwA1 ILE 305 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 1xlwA1 LEU 306 H -0.02 0.28 -0.10 -0.55 8.37 7.99 1xlwA1 LEU 306 HA -0.04 0.02 0.31 -0.75 4.35 3.90 1xlwA1 LEU 306 HB2 -0.07 0.03 0.10 -0.04 1.64 1.66 1xlwA1 LEU 306 HB3 -0.01 0.30 0.07 -0.04 1.64 1.95 1xlwA1 LEU 306 HG -0.06 -0.03 -0.13 -0.04 1.64 1.38 1xlwA1 LEU 306 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 1xlwA1 LEU 306 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 1xlwA1 LEU 307 H 0.12 0.44 -0.33 -0.55 8.37 8.06 1xlwA1 LEU 307 HA 0.30 0.09 0.26 -0.75 4.35 4.25 1xlwA1 LEU 307 HB2 0.47 -0.02 -0.00 -0.04 1.64 2.05 1xlwA1 LEU 307 HB3 0.29 0.02 0.07 -0.04 1.64 1.98 1xlwA1 LEU 307 HG 0.14 0.05 -0.36 -0.04 1.64 1.42 1xlwA1 LEU 307 HD13 -0.20 0.01 -0.12 -0.04 0.93 0.58 1xlwA1 LEU 307 HD23 0.11 -0.03 -0.09 -0.04 0.89 0.84 1xlwA1 GLU 308 H 0.15 0.47 -0.12 -0.55 8.60 8.55 1xlwA1 GLU 308 HA 0.23 0.02 0.38 -0.75 4.29 4.16 1xlwA1 GLU 308 HB2 0.12 -0.03 0.14 -0.04 2.09 2.28 1xlwA1 GLU 308 HB3 0.11 0.07 0.19 -0.04 1.99 2.32 1xlwA1 GLU 308 HG2 0.09 -0.07 -0.01 -0.04 2.34 2.31 1xlwA1 GLU 308 HG3 0.14 0.03 -0.17 -0.04 2.34 2.30 1xlwA1 LEU 309 H 0.05 0.33 -0.48 -0.55 8.37 7.73 1xlwA1 LEU 309 HA 0.22 0.11 0.54 -0.75 4.35 4.48 1xlwA1 LEU 309 HB2 -0.05 0.03 -0.02 -0.04 1.64 1.56 1xlwA1 LEU 309 HB3 -0.03 -0.05 0.10 -0.04 1.64 1.62 1xlwA1 LEU 309 HG 0.06 0.05 -0.07 -0.04 1.64 1.64 1xlwA1 LEU 309 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.83 1xlwA1 LEU 309 HD23 0.12 0.02 -0.12 -0.04 0.89 0.86 1xlwA1 GLY 310 H -0.24 0.31 -0.36 -0.55 8.43 7.58 1xlwA1 GLY 310 HA2 -1.85 0.08 0.24 -0.51 4.01 1.97 1xlwA1 GLY 310 HA3 -3.26 0.01 0.17 -0.51 4.01 0.42 1xlwA1 GLN 311 H -0.37 0.54 -0.07 -0.55 8.47 8.03 1xlwA1 GLN 311 HA -0.45 0.13 0.71 -0.75 4.36 4.00 1xlwA1 GLN 311 HB2 -0.12 -0.11 0.21 -0.04 2.15 2.09 1xlwA1 GLN 311 HB3 -0.15 -0.03 0.07 -0.04 2.02 1.87 1xlwA1 GLN 311 HG2 -0.22 0.04 -0.22 -0.04 2.40 1.95 1xlwA1 GLN 311 HG3 -0.13 -0.11 -0.05 -0.04 2.39 2.06 1xlwA1 GLN 311 HE21 -0.27 -0.07 -0.06 -0.04 6.97 6.53 1xlwA1 GLN 311 HE22 -0.37 0.47 -0.09 -0.04 7.69 7.66 1xlwA1 PHE 312 H -0.68 0.54 0.08 -0.55 8.34 7.73 1xlwA1 PHE 312 HA -0.02 0.14 0.54 -0.75 4.62 4.52 1xlwA1 PHE 312 HB2 0.16 0.04 -0.13 -0.04 3.15 3.17 1xlwA1 PHE 312 HB3 0.03 -0.03 -0.23 -0.04 3.06 2.79 1xlwA1 PHE 312 HD2 -0.21 0.15 -0.49 -0.04 7.28 6.69 1xlwA1 PHE 312 HE2 -0.72 0.12 0.00 -0.04 7.38 6.74 1xlwA1 PHE 312 HZ -0.31 0.08 0.08 -0.04 7.32 7.13 1xlwA1 LYS 313 H 0.27 0.66 0.21 -0.55 8.42 9.01 1xlwA1 LYS 313 HA 0.04 -0.03 0.38 -0.75 4.32 3.96 1xlwA1 LYS 313 HB2 -0.11 0.04 0.11 -0.04 1.87 1.87 1xlwA1 LYS 313 HB3 0.11 -0.08 0.07 -0.04 1.79 1.85 1xlwA1 LYS 313 HG2 -0.22 0.04 -0.37 -0.04 1.46 0.86 1xlwA1 LYS 313 HG3 -0.95 -0.03 0.01 -0.04 1.46 0.45 1xlwA1 LYS 313 HD2 -0.90 -0.01 -0.08 -0.04 1.69 0.66 1xlwA1 LYS 313 HD3 -0.50 -0.11 -0.21 -0.04 1.68 0.82 1xlwA1 LYS 313 HE2 -0.95 0.03 -0.20 -0.04 2.99 1.83 1xlwA1 LYS 313 HE3 -0.39 0.03 -0.00 -0.04 2.99 2.58 1xlwA1 LYS 314 H 0.02 0.10 0.19 -0.55 8.42 8.18 1xlwA1 LYS 314 HA 0.09 0.11 0.56 -0.75 4.32 4.32 1xlwA1 LYS 314 HB2 0.02 -0.06 0.25 -0.04 1.87 2.04 1xlwA1 LYS 314 HB3 0.03 -0.01 0.09 -0.04 1.79 1.86 1xlwA1 LYS 314 HG2 -0.11 0.03 0.14 -0.04 1.46 1.48 1xlwA1 LYS 314 HG3 -0.06 -0.06 0.10 -0.04 1.46 1.40 1xlwA1 LYS 314 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.60 1xlwA1 LYS 314 HD3 -0.21 0.05 -0.21 -0.04 1.68 1.27 1xlwA1 LYS 314 HE2 -0.25 -0.07 0.11 -0.04 2.99 2.74 1xlwA1 LYS 314 HE3 -0.97 -0.06 0.06 -0.04 2.99 1.99 1xlwA1 THR 315 H 0.36 0.36 0.26 -0.55 8.28 8.72 1xlwA1 THR 315 HA 0.10 0.03 0.51 -0.75 4.39 4.28 1xlwA1 THR 315 HB -0.01 0.09 -0.14 -0.04 4.32 4.22 1xlwA1 THR 315 HG23 0.17 0.03 -0.22 -0.04 1.22 1.16 1xlwA1 GLN 316 H 0.10 0.15 0.22 -0.55 8.47 8.39 1xlwA1 GLN 316 HA 0.26 0.30 0.80 -0.75 4.36 4.96 1xlwA1 GLN 316 HB2 0.04 -0.05 0.12 -0.04 2.15 2.22 1xlwA1 GLN 316 HB3 0.47 0.05 0.09 -0.04 2.02 2.59 1xlwA1 GLN 316 HG2 0.16 0.13 0.14 -0.04 2.40 2.79 1xlwA1 GLN 316 HG3 0.17 -0.10 0.12 -0.04 2.39 2.53 1xlwA1 GLN 316 HE21 0.04 0.05 0.05 -0.04 6.97 7.08 1xlwA1 GLN 316 HE22 0.08 -0.05 0.02 -0.04 7.69 7.70 1xlwA1 ILE 317 H 0.19 0.43 0.41 -0.55 8.25 8.73 1xlwA1 ILE 317 HA 0.17 0.35 1.04 -0.75 4.18 4.99 1xlwA1 ILE 317 HB -0.14 -0.08 -0.02 -0.04 1.89 1.60 1xlwA1 ILE 317 HG12 -0.15 0.15 0.03 -0.04 1.49 1.48 1xlwA1 ILE 317 HG13 -0.07 -0.16 0.07 -0.04 1.21 1.01 1xlwA1 ILE 317 HG23 -0.48 0.02 -0.17 -0.04 0.93 0.26 1xlwA1 ILE 317 HD13 -0.37 -0.01 -0.09 -0.04 0.88 0.36 1xlwA1 LEU 318 H -0.31 0.57 0.42 -0.55 8.37 8.50 1xlwA1 LEU 318 HA -0.39 0.21 0.99 -0.75 4.35 4.41 1xlwA1 LEU 318 HB2 -2.08 0.07 -0.06 -0.04 1.64 -0.48 1xlwA1 LEU 318 HB3 -0.98 -0.07 0.18 -0.04 1.64 0.72 1xlwA1 LEU 318 HG -1.00 0.04 -0.01 -0.04 1.64 0.63 1xlwA1 LEU 318 HD13 -1.40 -0.00 -0.12 -0.04 0.93 -0.64 1xlwA1 LEU 318 HD23 -0.47 -0.02 -0.28 -0.04 0.89 0.08 1xlwA1 VAL 319 H -0.17 0.79 0.45 -0.55 8.24 8.77 1xlwA1 VAL 319 HA -0.20 0.23 1.17 -0.75 4.13 4.57 1xlwA1 VAL 319 HB -0.20 -0.04 0.03 -0.04 2.12 1.87 1xlwA1 VAL 319 HG13 -0.13 0.01 0.02 -0.04 0.97 0.83 1xlwA1 VAL 319 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1xlwA1 GLY 320 H -0.43 0.59 0.50 -0.55 8.43 8.54 1xlwA1 GLY 320 HA2 -1.70 0.21 0.71 -0.51 4.01 2.72 1xlwA1 GLY 320 HA3 -3.00 -0.02 0.46 -0.51 4.01 0.94 1xlwA1 VAL 321 H -0.35 0.58 0.40 -0.55 8.24 8.31 1xlwA1 VAL 321 HA 0.04 0.01 0.88 -0.75 4.13 4.31 1xlwA1 VAL 321 HB 0.20 0.00 0.09 -0.04 2.12 2.36 1xlwA1 VAL 321 HG13 0.15 -0.00 -0.21 -0.04 0.97 0.86 1xlwA1 VAL 321 HG23 0.39 0.02 -0.09 -0.04 0.95 1.23 1xlwA1 ASN 322 H 0.11 0.12 0.21 -0.55 8.53 8.42 1xlwA1 ASN 322 HA 0.17 0.25 0.86 -0.75 4.76 5.28 1xlwA1 ASN 322 HB2 0.07 -0.08 -0.04 -0.04 2.88 2.79 1xlwA1 ASN 322 HB3 0.15 0.17 -0.11 -0.04 2.79 2.97 1xlwA1 ASN 322 HD21 -0.09 -0.29 -0.01 -0.04 7.03 6.61 1xlwA1 ASN 322 HD22 0.04 0.45 0.03 -0.04 7.74 8.22 1xlwA1 LYS 323 H -0.14 0.52 0.29 -0.55 8.42 8.54 1xlwA1 LYS 323 HA -0.09 0.05 0.34 -0.75 4.32 3.86 1xlwA1 LYS 323 HB2 -0.39 0.04 0.12 -0.04 1.87 1.59 1xlwA1 LYS 323 HB3 -0.09 -0.06 0.18 -0.04 1.79 1.78 1xlwA1 LYS 323 HG2 0.09 0.00 -0.18 -0.04 1.46 1.33 1xlwA1 LYS 323 HG3 0.21 -0.00 0.05 -0.04 1.46 1.68 1xlwA1 LYS 323 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 1xlwA1 LYS 323 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1xlwA1 LYS 323 HE2 0.10 -0.00 -0.03 -0.04 2.99 3.02 1xlwA1 LYS 323 HE3 0.14 0.00 0.00 -0.04 2.99 3.10 1xlwA1 ASP 324 H 0.04 0.48 -0.09 -0.55 8.40 8.28 1xlwA1 ASP 324 HA 0.11 0.23 0.98 -0.75 4.63 5.20 1xlwA1 ASP 324 HB2 0.01 0.05 -0.11 -0.04 2.71 2.62 1xlwA1 ASP 324 HB3 0.06 -0.02 0.07 -0.04 2.70 2.77 1xlwA1 GLU 325 H 0.11 0.38 -0.26 -0.55 8.60 8.29 1xlwA1 GLU 325 HA 0.01 -0.08 0.40 -0.75 4.29 3.87 1xlwA1 GLU 325 HB2 0.17 -0.02 0.13 -0.04 2.09 2.33 1xlwA1 GLU 325 HB3 -0.03 0.06 0.06 -0.04 1.99 2.03 1xlwA1 GLU 325 HG2 0.11 0.35 0.15 -0.04 2.34 2.91 1xlwA1 GLU 325 HG3 0.18 0.03 0.08 -0.04 2.34 2.59 1xlwA1 GLY 326 H 0.11 0.12 -0.26 -0.55 8.43 7.86 1xlwA1 GLY 326 HA2 0.21 0.10 0.16 -0.51 4.01 3.97 1xlwA1 GLY 326 HA3 0.07 0.24 0.33 -0.51 4.01 4.14 1xlwA1 THR 327 H 0.03 0.38 -0.23 -0.55 8.28 7.91 1xlwA1 THR 327 HA 0.11 0.05 0.23 -0.75 4.39 4.03 1xlwA1 THR 327 HB -0.11 -0.03 0.00 -0.04 4.32 4.14 1xlwA1 THR 327 HG23 0.19 0.01 0.00 -0.04 1.22 1.38 1xlwA1 ALA 328 H -0.31 0.17 -0.06 -0.55 8.40 7.65 1xlwA1 ALA 328 HA -0.66 0.03 0.32 -0.75 4.34 3.28 1xlwA1 ALA 328 HB3 -0.85 0.02 0.06 -0.04 1.41 0.60 1xlwA1 PHE 329 H -0.04 0.33 -0.53 -0.55 8.34 7.54 1xlwA1 PHE 329 HA 0.13 0.13 0.16 -0.75 4.62 4.28 1xlwA1 PHE 329 HB2 -0.01 0.09 -0.03 -0.04 3.15 3.16 1xlwA1 PHE 329 HB3 0.22 0.00 -0.03 -0.04 3.06 3.21 1xlwA1 PHE 329 HD2 -0.15 0.13 -0.05 -0.04 7.28 7.17 1xlwA1 PHE 329 HE2 -0.42 0.06 0.00 -0.04 7.38 6.98 1xlwA1 PHE 329 HZ -0.94 -0.09 -0.01 -0.04 7.32 6.25 1xlwA1 LEU 330 H 0.11 0.46 -0.20 -0.55 8.37 8.19 1xlwA1 LEU 330 HA 0.25 0.06 0.29 -0.75 4.35 4.20 1xlwA1 LEU 330 HB2 0.00 0.06 -0.01 -0.04 1.64 1.65 1xlwA1 LEU 330 HB3 -1.21 -0.02 0.02 -0.04 1.64 0.39 1xlwA1 LEU 330 HG -0.02 0.12 0.07 -0.04 1.64 1.76 1xlwA1 LEU 330 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.71 1xlwA1 LEU 330 HD23 -0.33 -0.01 -0.15 -0.04 0.89 0.36 1xlwA1 VAL 331 H 0.23 0.29 -0.33 -0.55 8.24 7.88 1xlwA1 VAL 331 HA 0.30 0.17 0.59 -0.75 4.13 4.44 1xlwA1 VAL 331 HB 0.33 -0.04 0.09 -0.04 2.12 2.46 1xlwA1 VAL 331 HG13 0.50 -0.02 -0.25 -0.04 0.97 1.16 1xlwA1 VAL 331 HG23 0.08 0.05 -0.07 -0.04 0.95 0.96 1xlwA1 TYR 332 H 0.38 0.39 -0.51 -0.55 8.29 8.00 1xlwA1 TYR 332 HA 0.12 0.17 0.84 -0.75 4.56 4.94 1xlwA1 TYR 332 HB2 0.14 0.15 0.17 -0.04 3.06 3.49 1xlwA1 TYR 332 HB3 0.07 -0.01 0.22 -0.04 2.98 3.22 1xlwA1 TYR 332 HD2 0.07 0.05 0.02 -0.04 7.15 7.25 1xlwA1 TYR 332 HE2 0.09 -0.06 -0.03 -0.04 6.85 6.81 1xlwA1 GLY 333 H 0.16 0.14 -0.37 -0.55 8.43 7.81 1xlwA1 GLY 333 HA2 0.06 -0.01 0.10 -0.51 4.01 3.66 1xlwA1 GLY 333 HA3 0.01 0.23 0.93 -0.51 4.01 4.67 1xlwA1 ALA 334 H 0.15 0.21 0.11 -0.55 8.40 8.32 1xlwA1 ALA 334 HA 0.13 0.13 0.63 -0.75 4.34 4.47 1xlwA1 ALA 334 HB3 0.21 0.02 0.14 -0.04 1.41 1.74 1xlwA1 PRO 335 HA 0.12 0.06 0.47 -0.51 4.44 4.58 1xlwA1 PRO 335 HB2 0.08 -0.08 0.05 -0.04 2.28 2.29 1xlwA1 PRO 335 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 1xlwA1 PRO 335 HG2 0.08 -0.02 0.06 -0.04 2.03 2.11 1xlwA1 PRO 335 HG3 0.07 0.12 0.08 -0.04 2.03 2.27 1xlwA1 PRO 335 HD2 0.16 0.05 0.15 -0.04 3.68 4.00 1xlwA1 PRO 335 HD3 0.10 0.26 0.25 -0.04 3.65 4.22 1xlwA1 GLY 336 H 0.06 0.16 0.15 -0.55 8.43 8.25 1xlwA1 GLY 336 HA2 -0.06 -0.02 0.30 -0.51 4.01 3.73 1xlwA1 GLY 336 HA3 -0.14 0.04 0.47 -0.51 4.01 3.88 1xlwA1 PHE 337 H 0.23 0.35 -0.27 -0.55 8.34 8.10 1xlwA1 PHE 337 HA -0.08 0.08 0.63 -0.75 4.62 4.49 1xlwA1 PHE 337 HB2 0.14 0.31 0.00 -0.04 3.15 3.56 1xlwA1 PHE 337 HB3 0.23 -0.11 -0.25 -0.04 3.06 2.88 1xlwA1 PHE 337 HD2 -0.23 0.04 -0.26 -0.04 7.28 6.80 1xlwA1 PHE 337 HE2 -0.15 -0.01 -0.07 -0.04 7.38 7.11 1xlwA1 PHE 337 HZ 0.06 -0.03 0.02 -0.04 7.32 7.32 1xlwA1 SER 338 H 0.22 0.28 0.12 -0.55 8.46 8.54 1xlwA1 SER 338 HA 0.28 0.19 0.50 -0.75 4.49 4.70 1xlwA1 SER 338 HB2 0.12 0.18 -0.08 -0.04 3.95 4.13 1xlwA1 SER 338 HB3 0.12 -0.07 -0.04 -0.04 3.93 3.90 1xlwA1 LYS 339 H 0.21 0.24 0.12 -0.55 8.42 8.44 1xlwA1 LYS 339 HA 0.28 0.10 0.60 -0.75 4.32 4.54 1xlwA1 LYS 339 HB2 0.02 0.00 0.17 -0.04 1.87 2.03 1xlwA1 LYS 339 HB3 0.08 0.01 0.13 -0.04 1.79 1.96 1xlwA1 LYS 339 HG2 -0.29 -0.00 0.05 -0.04 1.46 1.18 1xlwA1 LYS 339 HG3 -0.31 0.05 -0.23 -0.04 1.46 0.93 1xlwA1 LYS 339 HD2 -1.37 -0.01 -0.02 -0.04 1.69 0.26 1xlwA1 LYS 339 HD3 -1.47 -0.00 -0.01 -0.04 1.68 0.16 1xlwA1 LYS 339 HE2 -1.93 -0.04 -0.03 -0.04 2.99 0.95 1xlwA1 LYS 339 HE3 -0.63 0.04 -0.02 -0.04 2.99 2.34 1xlwA1 ASP 340 H 0.12 -0.02 -0.38 -0.55 8.40 7.57 1xlwA1 ASP 340 HA 0.02 0.24 0.76 -0.75 4.63 4.90 1xlwA1 ASP 340 HB2 0.03 -0.01 0.03 -0.04 2.71 2.71 1xlwA1 ASP 340 HB3 -0.00 0.02 0.16 -0.04 2.70 2.84 1xlwA1 ASN 341 H 0.20 0.40 -0.15 -0.55 8.53 8.43 1xlwA1 ASN 341 HA 0.08 0.14 0.32 -0.75 4.76 4.54 1xlwA1 ASN 341 HB2 0.01 -0.09 0.20 -0.04 2.88 2.95 1xlwA1 ASN 341 HB3 0.03 0.17 0.04 -0.04 2.79 2.98 1xlwA1 ASN 341 HD21 0.00 0.06 -0.12 -0.04 7.03 6.93 1xlwA1 ASN 341 HD22 0.01 0.06 -0.08 -0.04 7.74 7.68 1xlwA1 ASN 342 H -0.01 0.16 0.13 -0.55 8.53 8.27 1xlwA1 ASN 342 HA 0.11 0.17 0.34 -0.75 4.76 4.62 1xlwA1 ASN 342 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 1xlwA1 ASN 342 HB3 0.05 0.02 0.07 -0.04 2.79 2.89 1xlwA1 ASN 342 HD21 -0.04 0.02 0.00 -0.04 7.03 6.97 1xlwA1 ASN 342 HD22 -0.01 0.02 0.02 -0.04 7.74 7.72 1xlwA1 SER 343 H -0.20 0.02 -0.35 -0.55 8.46 7.39 1xlwA1 SER 343 HA -0.41 0.25 0.27 -0.75 4.49 3.84 1xlwA1 SER 343 HB2 -1.65 0.09 -0.30 -0.04 3.95 2.05 1xlwA1 SER 343 HB3 -1.12 0.00 0.09 -0.04 3.93 2.86 1xlwA1 ILE 344 H -0.24 -0.07 -0.35 -0.55 8.25 7.04 1xlwA1 ILE 344 HA -0.21 0.02 0.57 -0.75 4.18 3.80 1xlwA1 ILE 344 HB -0.12 -0.05 0.10 -0.04 1.89 1.77 1xlwA1 ILE 344 HG12 -0.13 -0.09 -0.08 -0.04 1.49 1.15 1xlwA1 ILE 344 HG13 -0.08 -0.01 -0.02 -0.04 1.21 1.05 1xlwA1 ILE 344 HG23 -0.09 0.07 -0.06 -0.04 0.93 0.80 1xlwA1 ILE 344 HD13 -0.11 0.01 -0.17 -0.04 0.88 0.57 1xlwA1 ILE 345 H -0.17 0.05 0.26 -0.55 8.25 7.84 1xlwA1 ILE 345 HA -0.17 0.21 0.97 -0.75 4.18 4.43 1xlwA1 ILE 345 HB -0.09 -0.11 0.06 -0.04 1.89 1.71 1xlwA1 ILE 345 HG12 -0.22 0.10 -0.02 -0.04 1.49 1.30 1xlwA1 ILE 345 HG13 0.08 -0.17 -0.18 -0.04 1.21 0.90 1xlwA1 ILE 345 HG23 -0.64 0.09 -0.21 -0.04 0.93 0.12 1xlwA1 ILE 345 HD13 0.36 0.04 -0.24 -0.04 0.88 1.00 1xlwA1 THR 346 H -0.08 0.09 0.14 -0.55 8.28 7.88 1xlwA1 THR 346 HA -0.12 0.31 0.89 -0.75 4.39 4.71 1xlwA1 THR 346 HB -0.11 -0.06 0.19 -0.04 4.32 4.30 1xlwA1 THR 346 HG23 -0.05 0.06 -0.02 -0.04 1.22 1.16 1xlwA1 ARG 347 H -0.42 0.24 0.17 -0.55 8.46 7.90 1xlwA1 ARG 347 HA -1.23 0.12 0.45 -0.75 4.34 2.93 1xlwA1 ARG 347 HB2 -0.31 0.08 0.16 -0.04 1.90 1.79 1xlwA1 ARG 347 HB3 -0.14 -0.03 0.14 -0.04 1.80 1.73 1xlwA1 ARG 347 HG2 0.00 -0.02 -0.17 -0.04 1.67 1.44 1xlwA1 ARG 347 HG3 0.02 0.04 0.05 -0.04 1.67 1.73 1xlwA1 ARG 347 HD2 0.13 0.03 0.02 -0.04 3.22 3.36 1xlwA1 ARG 347 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.20 1xlwA1 LYS 348 H -0.10 0.08 -0.17 -0.55 8.42 7.68 1xlwA1 LYS 348 HA 0.03 0.12 0.29 -0.75 4.32 4.01 1xlwA1 LYS 348 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 1xlwA1 LYS 348 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 1xlwA1 LYS 348 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 1xlwA1 LYS 348 HG3 0.02 0.03 -0.08 -0.04 1.46 1.40 1xlwA1 LYS 348 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 1xlwA1 LYS 348 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1xlwA1 LYS 348 HE2 0.04 0.03 -0.01 -0.04 2.99 3.00 1xlwA1 LYS 348 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1xlwA1 GLU 349 H -0.02 -0.02 -0.23 -0.55 8.60 7.78 1xlwA1 GLU 349 HA 0.06 0.10 0.56 -0.75 4.29 4.25 1xlwA1 GLU 349 HB2 -0.01 -0.14 0.15 -0.04 2.09 2.05 1xlwA1 GLU 349 HB3 0.04 0.26 -0.04 -0.04 1.99 2.20 1xlwA1 GLU 349 HG2 0.02 0.05 -0.12 -0.04 2.34 2.25 1xlwA1 GLU 349 HG3 -0.00 -0.07 -0.02 -0.04 2.34 2.21 1xlwA1 PHE 350 H 0.14 0.60 -0.11 -0.55 8.34 8.42 1xlwA1 PHE 350 HA 0.20 0.03 0.41 -0.75 4.62 4.51 1xlwA1 PHE 350 HB2 0.16 -0.03 0.04 -0.04 3.15 3.27 1xlwA1 PHE 350 HB3 0.01 0.19 0.21 -0.04 3.06 3.42 1xlwA1 PHE 350 HD2 0.26 0.07 -0.09 -0.04 7.28 7.48 1xlwA1 PHE 350 HE2 0.17 -0.05 -0.25 -0.04 7.38 7.20 1xlwA1 PHE 350 HZ 0.10 0.04 -0.20 -0.04 7.32 7.22 1xlwA1 GLN 351 H 0.25 0.65 -0.04 -0.55 8.47 8.78 1xlwA1 GLN 351 HA 0.13 0.02 0.36 -0.75 4.36 4.12 1xlwA1 GLN 351 HB2 0.10 0.05 0.12 -0.04 2.15 2.39 1xlwA1 GLN 351 HB3 0.10 -0.01 -0.01 -0.04 2.02 2.06 1xlwA1 GLN 351 HG2 0.21 -0.01 -0.00 -0.04 2.40 2.55 1xlwA1 GLN 351 HG3 0.26 0.10 0.04 -0.04 2.39 2.75 1xlwA1 GLN 351 HE21 0.08 -0.02 -0.04 -0.04 6.97 6.95 1xlwA1 GLN 351 HE22 0.12 0.01 -0.03 -0.04 7.69 7.75 1xlwA1 GLU 352 H 0.08 0.41 -0.28 -0.55 8.60 8.25 1xlwA1 GLU 352 HA 0.05 0.03 0.52 -0.75 4.29 4.14 1xlwA1 GLU 352 HB2 0.07 0.05 0.28 -0.04 2.09 2.45 1xlwA1 GLU 352 HB3 0.06 -0.02 0.07 -0.04 1.99 2.06 1xlwA1 GLU 352 HG2 0.05 0.15 0.08 -0.04 2.34 2.57 1xlwA1 GLU 352 HG3 0.04 -0.07 0.03 -0.04 2.34 2.31 1xlwA1 GLY 353 H 0.08 0.83 0.03 -0.55 8.43 8.82 1xlwA1 GLY 353 HA2 0.14 -0.01 0.52 -0.51 4.01 4.14 1xlwA1 GLY 353 HA3 0.13 0.03 0.37 -0.51 4.01 4.03 1xlwA1 LEU 354 H -0.06 0.54 -0.17 -0.55 8.37 8.14 1xlwA1 LEU 354 HA 0.27 -0.02 0.39 -0.75 4.35 4.24 1xlwA1 LEU 354 HB2 0.03 0.18 0.07 -0.04 1.64 1.87 1xlwA1 LEU 354 HB3 0.06 -0.04 -0.01 -0.04 1.64 1.62 1xlwA1 LEU 354 HG -0.46 0.12 -0.05 -0.04 1.64 1.20 1xlwA1 LEU 354 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.91 1xlwA1 LEU 354 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.59 1xlwA1 LYS 355 H 0.07 0.31 -0.39 -0.55 8.42 7.85 1xlwA1 LYS 355 HA 0.08 0.10 0.35 -0.75 4.32 4.09 1xlwA1 LYS 355 HB2 0.04 0.14 0.24 -0.04 1.87 2.24 1xlwA1 LYS 355 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 1xlwA1 LYS 355 HG2 0.04 0.03 0.01 -0.04 1.46 1.49 1xlwA1 LYS 355 HG3 0.04 -0.00 0.03 -0.04 1.46 1.49 1xlwA1 LYS 355 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 1xlwA1 LYS 355 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1xlwA1 LYS 355 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1xlwA1 LYS 355 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1xlwA1 ILE 356 H 0.03 0.36 -0.13 -0.55 8.25 7.96 1xlwA1 ILE 356 HA -0.10 0.04 0.46 -0.75 4.18 3.82 1xlwA1 ILE 356 HB -0.15 0.12 0.20 -0.04 1.89 2.01 1xlwA1 ILE 356 HG12 0.01 0.07 0.07 -0.04 1.49 1.60 1xlwA1 ILE 356 HG13 -0.03 0.11 -0.07 -0.04 1.21 1.18 1xlwA1 ILE 356 HG23 -0.54 -0.04 -0.16 -0.04 0.93 0.15 1xlwA1 ILE 356 HD13 -0.02 -0.03 0.01 -0.04 0.88 0.80 1xlwA1 PHE 357 H 0.16 0.50 -0.12 -0.55 8.34 8.32 1xlwA1 PHE 357 HA -0.18 0.03 0.36 -0.75 4.62 4.08 1xlwA1 PHE 357 HB2 -0.04 0.05 0.05 -0.04 3.15 3.17 1xlwA1 PHE 357 HB3 -0.54 -0.06 0.01 -0.04 3.06 2.43 1xlwA1 PHE 357 HD2 -0.13 0.10 -0.02 -0.04 7.28 7.19 1xlwA1 PHE 357 HE2 -0.06 -0.06 -0.08 -0.04 7.38 7.14 1xlwA1 PHE 357 HZ 0.06 0.06 -0.45 -0.04 7.32 6.95 1xlwA1 PHE 358 H 0.20 0.46 -0.44 -0.55 8.34 8.01 1xlwA1 PHE 358 HA 0.09 0.10 0.77 -0.75 4.62 4.82 1xlwA1 PHE 358 HB2 0.08 0.15 0.11 -0.04 3.15 3.45 1xlwA1 PHE 358 HB3 0.13 -0.13 0.08 -0.04 3.06 3.10 1xlwA1 PHE 358 HD2 0.08 0.03 -0.06 -0.04 7.28 7.29 1xlwA1 PHE 358 HE2 -0.91 -0.04 -0.10 -0.04 7.38 6.29 1xlwA1 PHE 358 HZ -0.61 -0.03 -0.11 -0.04 7.32 6.53 1xlwA1 PRO 359 HA -0.05 0.16 0.29 -0.51 4.44 4.33 1xlwA1 PRO 359 HB2 -0.14 -0.07 -0.04 -0.04 2.28 1.98 1xlwA1 PRO 359 HB3 -0.07 0.17 0.07 -0.04 2.02 2.15 1xlwA1 PRO 359 HG2 0.04 -0.07 -0.05 -0.04 2.03 1.91 1xlwA1 PRO 359 HG3 0.01 0.10 -0.18 -0.04 2.03 1.92 1xlwA1 PRO 359 HD2 0.03 0.04 -0.06 -0.04 3.68 3.65 1xlwA1 PRO 359 HD3 -0.03 0.27 -0.40 -0.04 3.65 3.44 1xlwA1 GLY 360 H 0.06 0.13 -0.16 -0.55 8.43 7.91 1xlwA1 GLY 360 HA2 -0.01 0.16 0.65 -0.51 4.01 4.30 1xlwA1 GLY 360 HA3 0.06 -0.02 0.31 -0.51 4.01 3.84 1xlwA1 VAL 361 H 0.08 0.45 -0.50 -0.55 8.24 7.73 1xlwA1 VAL 361 HA 0.06 0.08 0.64 -0.75 4.13 4.15 1xlwA1 VAL 361 HB 0.21 0.27 0.03 -0.04 2.12 2.59 1xlwA1 VAL 361 HG13 0.09 0.02 -0.11 -0.04 0.97 0.93 1xlwA1 VAL 361 HG23 0.35 -0.02 -0.13 -0.04 0.95 1.11 1xlwA1 SER 362 H 0.02 0.10 0.18 -0.55 8.46 8.21 1xlwA1 SER 362 HA 0.05 0.12 0.36 -0.75 4.49 4.27 1xlwA1 SER 362 HB2 0.08 -0.02 0.16 -0.04 3.95 4.13 1xlwA1 SER 362 HB3 0.04 0.15 0.18 -0.04 3.93 4.26 1xlwA1 GLU 363 H 0.07 0.17 0.19 -0.55 8.60 8.48 1xlwA1 GLU 363 HA 0.07 0.18 0.51 -0.75 4.29 4.30 1xlwA1 GLU 363 HB2 0.07 0.01 0.18 -0.04 2.09 2.31 1xlwA1 GLU 363 HB3 0.09 0.00 -0.04 -0.04 1.99 2.00 1xlwA1 GLU 363 HG2 0.05 0.01 0.03 -0.04 2.34 2.40 1xlwA1 GLU 363 HG3 0.06 0.00 0.04 -0.04 2.34 2.40 1xlwA1 PHE 364 H 0.21 0.10 -0.10 -0.55 8.34 8.00 1xlwA1 PHE 364 HA 0.05 0.08 0.49 -0.75 4.62 4.49 1xlwA1 PHE 364 HB2 0.02 0.04 0.08 -0.04 3.15 3.24 1xlwA1 PHE 364 HB3 0.02 -0.03 0.06 -0.04 3.06 3.07 1xlwA1 PHE 364 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.17 1xlwA1 PHE 364 HE2 0.12 0.04 -0.07 -0.04 7.38 7.43 1xlwA1 PHE 364 HZ 0.08 0.04 -0.06 -0.04 7.32 7.34 1xlwA1 GLY 365 H 0.10 0.04 -0.31 -0.55 8.43 7.71 1xlwA1 GLY 365 HA2 -0.15 0.04 0.36 -0.51 4.01 3.74 1xlwA1 GLY 365 HA3 -0.03 0.08 0.26 -0.51 4.01 3.81 1xlwA1 LYS 366 H 0.03 0.45 -0.28 -0.55 8.42 8.07 1xlwA1 LYS 366 HA -0.02 0.04 0.30 -0.75 4.32 3.89 1xlwA1 LYS 366 HB2 0.05 0.06 0.10 -0.04 1.87 2.04 1xlwA1 LYS 366 HB3 0.05 -0.06 -0.05 -0.04 1.79 1.69 1xlwA1 LYS 366 HG2 0.03 -0.02 -0.07 -0.04 1.46 1.36 1xlwA1 LYS 366 HG3 0.07 0.08 -0.08 -0.04 1.46 1.48 1xlwA1 LYS 366 HD2 0.07 -0.09 -0.09 -0.04 1.69 1.54 1xlwA1 LYS 366 HD3 0.10 0.11 -0.21 -0.04 1.68 1.64 1xlwA1 LYS 366 HE2 0.07 0.30 -0.17 -0.04 2.99 3.14 1xlwA1 LYS 366 HE3 0.05 -0.20 -0.08 -0.04 2.99 2.72 1xlwA1 GLU 367 H 0.01 0.60 -0.06 -0.55 8.60 8.61 1xlwA1 GLU 367 HA 0.08 0.00 0.47 -0.75 4.29 4.09 1xlwA1 GLU 367 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 1xlwA1 GLU 367 HB3 -0.02 0.07 0.11 -0.04 1.99 2.11 1xlwA1 GLU 367 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.32 1xlwA1 GLU 367 HG3 0.05 -0.02 -0.15 -0.04 2.34 2.18 1xlwA1 SER 368 H -0.15 0.60 -0.24 -0.55 8.46 8.12 1xlwA1 SER 368 HA 0.01 -0.02 0.39 -0.75 4.49 4.11 1xlwA1 SER 368 HB2 0.16 -0.06 0.06 -0.04 3.95 4.07 1xlwA1 SER 368 HB3 -0.45 0.12 0.10 -0.04 3.93 3.66 1xlwA1 ILE 369 H 0.06 0.45 -0.19 -0.55 8.25 8.03 1xlwA1 ILE 369 HA -0.34 0.01 0.35 -0.75 4.18 3.45 1xlwA1 ILE 369 HB -0.04 0.15 0.13 -0.04 1.89 2.09 1xlwA1 ILE 369 HG12 -0.33 -0.05 -0.01 -0.04 1.49 1.05 1xlwA1 ILE 369 HG13 -0.02 0.24 0.05 -0.04 1.21 1.44 1xlwA1 ILE 369 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 1xlwA1 ILE 369 HD13 -0.90 -0.01 -0.06 -0.04 0.88 -0.13 1xlwA1 LEU 370 H 0.11 0.51 -0.12 -0.55 8.37 8.33 1xlwA1 LEU 370 HA 0.26 -0.03 0.32 -0.75 4.35 4.15 1xlwA1 LEU 370 HB2 0.31 0.00 0.07 -0.04 1.64 1.98 1xlwA1 LEU 370 HB3 0.14 0.12 0.17 -0.04 1.64 2.03 1xlwA1 LEU 370 HG 0.04 -0.05 -0.05 -0.04 1.64 1.54 1xlwA1 LEU 370 HD13 0.28 -0.02 -0.03 -0.04 0.93 1.12 1xlwA1 LEU 370 HD23 0.08 0.00 -0.18 -0.04 0.89 0.75 1xlwA1 PHE 371 H 0.14 0.89 -0.10 -0.55 8.34 8.72 1xlwA1 PHE 371 HA -0.15 -0.03 0.43 -0.75 4.62 4.12 1xlwA1 PHE 371 HB2 -0.07 -0.01 0.05 -0.04 3.15 3.08 1xlwA1 PHE 371 HB3 -0.11 0.12 0.11 -0.04 3.06 3.15 1xlwA1 PHE 371 HD2 -0.10 0.01 -0.10 -0.04 7.28 7.05 1xlwA1 PHE 371 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.19 1xlwA1 PHE 371 HZ -0.08 -0.02 -0.03 -0.04 7.32 7.14 1xlwA1 HIS 372 H -0.08 0.60 -0.18 -0.55 8.41 8.20 1xlwA1 HIS 372 HA -0.43 0.03 0.34 -0.75 4.63 3.81 1xlwA1 HIS 372 HB2 -0.80 0.00 0.12 -0.04 3.26 2.54 1xlwA1 HIS 372 HB3 -1.02 0.05 0.14 -0.04 3.20 2.33 1xlwA1 HIS 372 HD2 -1.20 -0.02 -0.13 -0.04 6.97 5.57 1xlwA1 HIS 372 HE1 -0.08 0.01 -0.01 -0.04 7.75 7.61 1xlwA1 TYR 373 H -0.06 0.49 -0.22 -0.55 8.29 7.95 1xlwA1 TYR 373 HA -0.25 0.14 0.59 -0.75 4.56 4.29 1xlwA1 TYR 373 HB2 0.05 0.15 0.02 -0.04 3.06 3.24 1xlwA1 TYR 373 HB3 0.05 -0.10 0.06 -0.04 2.98 2.95 1xlwA1 TYR 373 HD2 -0.02 0.08 0.04 -0.04 7.15 7.21 1xlwA1 TYR 373 HE2 0.07 -0.04 -0.07 -0.04 6.85 6.78 1xlwA1 THR 374 H -0.56 0.43 -0.24 -0.55 8.28 7.35 1xlwA1 THR 374 HA -2.35 0.16 0.93 -0.75 4.39 2.37 1xlwA1 THR 374 HB -1.07 -0.10 0.19 -0.04 4.32 3.29 1xlwA1 THR 374 HG23 -0.45 -0.03 -0.10 -0.04 1.22 0.59 1xlwA1 ASP 375 H -0.75 0.23 -0.27 -0.55 8.40 7.06 1xlwA1 ASP 375 HA -0.60 0.10 0.83 -0.75 4.63 4.21 1xlwA1 ASP 375 HB2 -0.62 0.10 0.07 -0.04 2.71 2.22 1xlwA1 ASP 375 HB3 -0.47 0.00 0.15 -0.04 2.70 2.34 1xlwA1 TRP 376 H -0.39 0.21 -0.01 -0.55 7.97 7.23 1xlwA1 TRP 376 HA -0.14 0.01 0.20 -0.75 4.62 3.93 1xlwA1 TRP 376 HB2 -0.12 0.03 -0.02 -0.04 3.23 3.08 1xlwA1 TRP 376 HB3 -0.12 -0.03 0.01 -0.04 3.23 3.04 1xlwA1 TRP 376 HD1 -0.13 0.00 -0.03 -0.04 7.22 7.02 1xlwA1 TRP 376 HE1 -0.32 -0.05 0.02 -0.04 10.20 9.81 1xlwA1 TRP 376 HE3 -0.17 -0.02 -0.12 -0.04 7.59 7.23 1xlwA1 TRP 376 HZ2 -1.93 -0.06 -0.04 -0.04 7.44 5.37 1xlwA1 TRP 376 HZ3 -0.17 0.06 0.00 -0.04 7.13 6.98 1xlwA1 TRP 376 HH2 -0.58 -0.02 -0.18 -0.04 7.19 6.37 1xlwA1 VAL 377 H 0.17 0.04 0.09 -0.55 8.24 7.99 1xlwA1 VAL 377 HA 0.03 0.23 0.45 -0.75 4.13 4.07 1xlwA1 VAL 377 HB 0.04 -0.03 0.10 -0.04 2.12 2.19 1xlwA1 VAL 377 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 1xlwA1 VAL 377 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 1xlwA1 GLN 380 HA -0.06 -0.02 0.19 -0.75 4.36 3.72 1xlwA1 GLN 380 HB2 -0.06 0.05 1.86 -0.04 2.15 3.97 1xlwA1 GLN 380 HB3 -0.13 -0.36 -1.81 -0.04 2.02 -0.32 1xlwA1 GLN 380 HG2 -0.05 -0.01 -0.11 -0.04 2.40 2.20 1xlwA1 GLN 380 HG3 -0.03 0.03 0.04 -0.04 2.39 2.39 1xlwA1 GLN 380 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.84 1xlwA1 GLN 380 HE22 -0.03 -0.00 -0.08 -0.04 7.69 7.53 1xlwA1 ARG 381 H -0.20 0.10 -0.08 -0.55 8.46 7.73 1xlwA1 ARG 381 HA -0.12 0.09 0.43 -0.75 4.34 3.99 1xlwA1 ARG 381 HB2 -0.32 -0.01 0.17 -0.04 1.90 1.70 1xlwA1 ARG 381 HB3 -0.18 -0.11 0.01 -0.04 1.80 1.47 1xlwA1 ARG 381 HG2 -0.09 0.03 0.03 -0.04 1.67 1.60 1xlwA1 ARG 381 HG3 -0.12 0.06 0.01 -0.04 1.67 1.58 1xlwA1 ARG 381 HD2 -0.05 0.03 0.01 -0.04 3.22 3.17 1xlwA1 ARG 381 HD3 -0.10 -0.02 0.03 -0.04 3.22 3.09 1xlwA1 PRO 382 HA -0.11 0.16 0.40 -0.51 4.44 4.37 1xlwA1 PRO 382 HB2 -0.08 -0.01 0.02 -0.04 2.28 2.17 1xlwA1 PRO 382 HB3 -0.07 0.05 0.13 -0.04 2.02 2.09 1xlwA1 PRO 382 HG2 -0.06 0.02 0.11 -0.04 2.03 2.06 1xlwA1 PRO 382 HG3 -0.06 0.12 0.14 -0.04 2.03 2.18 1xlwA1 PRO 382 HD2 -0.08 0.03 0.21 -0.04 3.68 3.79 1xlwA1 PRO 382 HD3 -0.09 0.22 0.28 -0.04 3.65 4.02 1xlwA1 GLU 383 H -0.13 0.13 -0.16 -0.55 8.60 7.89 1xlwA1 GLU 383 HA -0.11 0.16 0.74 -0.75 4.29 4.33 1xlwA1 GLU 383 HB2 -0.03 -0.01 0.16 -0.04 2.09 2.17 1xlwA1 GLU 383 HB3 -0.06 0.05 0.05 -0.04 1.99 1.99 1xlwA1 GLU 383 HG2 -0.06 0.02 -0.10 -0.04 2.34 2.16 1xlwA1 GLU 383 HG3 -0.01 0.05 -0.00 -0.04 2.34 2.34 1xlwA1 ASN 384 H -0.35 0.42 -0.43 -0.55 8.53 7.62 1xlwA1 ASN 384 HA -0.48 0.03 0.35 -0.75 4.76 3.91 1xlwA1 ASN 384 HB2 -1.02 0.19 0.15 -0.04 2.88 2.15 1xlwA1 ASN 384 HB3 -2.88 0.03 -0.01 -0.04 2.79 -0.11 1xlwA1 ASN 384 HD21 -0.73 -0.05 0.19 -0.04 7.03 6.39 1xlwA1 ASN 384 HD22 -1.94 0.08 0.07 -0.04 7.74 5.91 1xlwA1 TYR 385 H -0.23 0.24 -0.07 -0.55 8.29 7.67 1xlwA1 TYR 385 HA 0.12 0.11 0.36 -0.75 4.56 4.39 1xlwA1 TYR 385 HB2 -0.02 0.18 -0.03 -0.04 3.06 3.15 1xlwA1 TYR 385 HB3 0.20 -0.00 -0.17 -0.04 2.98 2.97 1xlwA1 TYR 385 HD2 -0.31 0.07 0.00 -0.04 7.15 6.87 1xlwA1 TYR 385 HE2 -0.01 0.06 0.02 -0.04 6.85 6.88 1xlwA1 ARG 386 H 0.06 0.10 -0.22 -0.55 8.46 7.85 1xlwA1 ARG 386 HA 0.28 0.06 0.45 -0.75 4.34 4.38 1xlwA1 ARG 386 HB2 -0.18 -0.00 0.23 -0.04 1.90 1.90 1xlwA1 ARG 386 HB3 -0.04 0.04 0.15 -0.04 1.80 1.91 1xlwA1 ARG 386 HG2 0.03 -0.07 -0.22 -0.04 1.67 1.38 1xlwA1 ARG 386 HG3 -0.40 0.07 0.03 -0.04 1.67 1.33 1xlwA1 ARG 386 HD2 -1.00 -0.04 -0.09 -0.04 3.22 2.05 1xlwA1 ARG 386 HD3 -0.41 0.05 -0.16 -0.04 3.22 2.66 1xlwA1 GLU 387 H 0.08 0.72 -0.03 -0.55 8.60 8.83 1xlwA1 GLU 387 HA 0.21 0.01 0.50 -0.75 4.29 4.26 1xlwA1 GLU 387 HB2 0.10 0.11 0.10 -0.04 2.09 2.36 1xlwA1 GLU 387 HB3 0.15 -0.08 0.06 -0.04 1.99 2.08 1xlwA1 GLU 387 HG2 0.10 -0.08 0.06 -0.04 2.34 2.38 1xlwA1 GLU 387 HG3 0.01 0.17 -0.06 -0.04 2.34 2.42 1xlwA1 ALA 388 H 0.26 0.46 -0.16 -0.55 8.40 8.42 1xlwA1 ALA 388 HA 0.36 0.01 0.38 -0.75 4.34 4.33 1xlwA1 ALA 388 HB3 0.39 0.03 0.07 -0.04 1.41 1.86 1xlwA1 LEU 389 H 0.53 0.54 -0.11 -0.55 8.37 8.78 1xlwA1 LEU 389 HA 0.17 0.04 0.51 -0.75 4.35 4.32 1xlwA1 LEU 389 HB2 0.39 0.04 0.11 -0.04 1.64 2.14 1xlwA1 LEU 389 HB3 0.28 0.08 0.07 -0.04 1.64 2.03 1xlwA1 LEU 389 HG -0.16 -0.04 -0.12 -0.04 1.64 1.28 1xlwA1 LEU 389 HD13 -0.29 0.01 -0.07 -0.04 0.93 0.54 1xlwA1 LEU 389 HD23 0.09 0.00 -0.02 -0.04 0.89 0.92 1xlwA1 GLY 390 H 0.21 0.44 -0.22 -0.55 8.43 8.31 1xlwA1 GLY 390 HA2 0.02 0.05 0.27 -0.51 4.01 3.85 1xlwA1 GLY 390 HA3 0.16 0.08 0.20 -0.51 4.01 3.95 1xlwA1 ASP 391 H 0.18 0.53 -0.19 -0.55 8.40 8.37 1xlwA1 ASP 391 HA 0.18 -0.07 0.47 -0.75 4.63 4.46 1xlwA1 ASP 391 HB2 0.32 0.17 0.21 -0.04 2.71 3.36 1xlwA1 ASP 391 HB3 0.44 -0.06 0.06 -0.04 2.70 3.10 1xlwA1 VAL 392 H -0.06 0.72 -0.07 -0.55 8.24 8.27 1xlwA1 VAL 392 HA -0.27 -0.02 0.36 -0.75 4.13 3.45 1xlwA1 VAL 392 HB -0.07 0.13 0.19 -0.04 2.12 2.33 1xlwA1 VAL 392 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.94 1xlwA1 VAL 392 HG23 -0.46 0.04 -0.01 -0.04 0.95 0.48 1xlwA1 VAL 393 H -0.12 0.58 -0.20 -0.55 8.24 7.96 1xlwA1 VAL 393 HA -0.22 0.07 0.34 -0.75 4.13 3.56 1xlwA1 VAL 393 HB -0.24 0.03 0.15 -0.04 2.12 2.02 1xlwA1 VAL 393 HG13 -0.34 -0.02 -0.07 -0.04 0.97 0.50 1xlwA1 VAL 393 HG23 -0.99 0.05 -0.00 -0.04 0.95 -0.03 1xlwA1 GLY 394 H 0.03 0.63 -0.09 -0.55 8.43 8.45 1xlwA1 GLY 394 HA2 0.25 0.02 0.34 -0.51 4.01 4.11 1xlwA1 GLY 394 HA3 0.15 -0.09 0.33 -0.51 4.01 3.89 1xlwA1 ASP 395 H 0.08 0.90 0.04 -0.55 8.40 8.87 1xlwA1 ASP 395 HA 0.10 -0.17 0.47 -0.75 4.63 4.28 1xlwA1 ASP 395 HB2 0.30 0.16 0.13 -0.04 2.71 3.26 1xlwA1 ASP 395 HB3 0.36 -0.05 -0.02 -0.04 2.70 2.96 1xlwA1 TYR 396 H -0.48 0.60 -0.11 -0.55 8.29 7.75 1xlwA1 TYR 396 HA -1.17 0.02 0.29 -0.75 4.56 2.94 1xlwA1 TYR 396 HB2 -2.68 -0.03 0.09 -0.04 3.06 0.40 1xlwA1 TYR 396 HB3 -0.76 0.08 0.14 -0.04 2.98 2.40 1xlwA1 TYR 396 HD2 -0.45 -0.02 -0.02 -0.04 7.15 6.62 1xlwA1 TYR 396 HE2 0.03 0.05 -0.04 -0.04 6.85 6.85 1xlwA1 ASN 397 H -0.31 0.41 -0.13 -0.55 8.53 7.95 1xlwA1 ASN 397 HA -0.65 0.10 0.56 -0.75 4.76 4.02 1xlwA1 ASN 397 HB2 -0.42 0.22 0.16 -0.04 2.88 2.80 1xlwA1 ASN 397 HB3 -0.99 -0.10 0.02 -0.04 2.79 1.68 1xlwA1 ASN 397 HD21 -0.18 0.02 0.01 -0.04 7.03 6.83 1xlwA1 ASN 397 HD22 -0.26 0.25 0.17 -0.04 7.74 7.85 1xlwA1 PHE 398 H -0.04 0.41 -0.10 -0.55 8.34 8.07 1xlwA1 PHE 398 HA 0.08 0.20 1.01 -0.75 4.62 5.16 1xlwA1 PHE 398 HB2 0.07 0.01 0.15 -0.04 3.15 3.34 1xlwA1 PHE 398 HB3 0.12 -0.13 -0.01 -0.04 3.06 3.00 1xlwA1 PHE 398 HD2 0.10 0.01 -0.08 -0.04 7.28 7.27 1xlwA1 PHE 398 HE2 -0.48 -0.02 0.00 -0.04 7.38 6.85 1xlwA1 PHE 398 HZ -0.93 0.00 -0.00 -0.04 7.32 6.35 1xlwA1 ILE 399 H 0.16 0.47 0.22 -0.55 8.25 8.55 1xlwA1 ILE 399 HA 0.21 0.01 0.17 -0.75 4.18 3.81 1xlwA1 ILE 399 HB 0.16 0.00 0.12 -0.04 1.89 2.13 1xlwA1 ILE 399 HG12 0.25 -0.06 -0.04 -0.04 1.49 1.61 1xlwA1 ILE 399 HG13 0.24 -0.00 -0.02 -0.04 1.21 1.38 1xlwA1 ILE 399 HG23 0.14 0.01 -0.20 -0.04 0.93 0.84 1xlwA1 ILE 399 HD13 0.26 0.02 -0.05 -0.04 0.88 1.07 1xlwA1 CYS 400 H 0.05 0.49 0.16 -0.55 8.50 8.65 1xlwA1 CYS 400 HA 0.08 0.00 0.41 -0.75 4.58 4.32 1xlwA1 CYS 400 HB2 0.07 0.25 0.04 -0.04 2.97 3.29 1xlwA1 CYS 400 HB3 0.18 -0.00 -0.01 -0.04 2.97 3.09 1xlwA1 PRO 401 HA -0.06 0.10 0.42 -0.51 4.44 4.39 1xlwA1 PRO 401 HB2 -0.21 -0.01 -0.22 -0.04 2.28 1.79 1xlwA1 PRO 401 HB3 -0.26 0.06 -0.37 -0.04 2.02 1.41 1xlwA1 PRO 401 HG2 -0.35 0.10 -0.25 -0.04 2.03 1.48 1xlwA1 PRO 401 HG3 -0.26 0.15 -0.04 -0.04 2.03 1.83 1xlwA1 PRO 401 HD2 -0.07 -0.15 -0.87 -0.04 3.68 2.54 1xlwA1 PRO 401 HD3 -0.12 0.27 -0.07 -0.04 3.65 3.68 1xlwA1 ALA 402 H 0.05 0.56 -0.26 -0.55 8.40 8.20 1xlwA1 ALA 402 HA 0.03 0.00 0.31 -0.75 4.34 3.93 1xlwA1 ALA 402 HB3 0.16 0.00 -0.00 -0.04 1.41 1.53 1xlwA1 LEU 403 H 0.08 0.53 -0.18 -0.55 8.37 8.25 1xlwA1 LEU 403 HA -0.24 0.02 0.39 -0.75 4.35 3.77 1xlwA1 LEU 403 HB2 -0.02 0.11 0.09 -0.04 1.64 1.78 1xlwA1 LEU 403 HB3 -0.07 -0.01 -0.07 -0.04 1.64 1.44 1xlwA1 LEU 403 HG -0.19 -0.01 -0.05 -0.04 1.64 1.34 1xlwA1 LEU 403 HD13 -0.09 -0.01 -0.20 -0.04 0.93 0.59 1xlwA1 LEU 403 HD23 -0.91 -0.02 -0.09 -0.04 0.89 -0.17 1xlwA1 GLU 404 H 0.04 0.55 -0.18 -0.55 8.60 8.46 1xlwA1 GLU 404 HA 0.06 0.02 0.46 -0.75 4.29 4.07 1xlwA1 GLU 404 HB2 0.05 0.03 0.05 -0.04 2.09 2.18 1xlwA1 GLU 404 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 1xlwA1 GLU 404 HG2 0.04 0.04 -0.07 -0.04 2.34 2.31 1xlwA1 GLU 404 HG3 0.04 -0.03 -0.20 -0.04 2.34 2.11 1xlwA1 PHE 405 H 0.11 0.68 -0.14 -0.55 8.34 8.44 1xlwA1 PHE 405 HA -0.07 0.02 0.43 -0.75 4.62 4.24 1xlwA1 PHE 405 HB2 -0.25 -0.08 0.04 -0.04 3.15 2.82 1xlwA1 PHE 405 HB3 -0.12 0.12 0.09 -0.04 3.06 3.11 1xlwA1 PHE 405 HD2 -0.23 -0.01 -0.15 -0.04 7.28 6.86 1xlwA1 PHE 405 HE2 -0.12 0.04 -0.09 -0.04 7.38 7.17 1xlwA1 PHE 405 HZ -0.22 0.09 -0.06 -0.04 7.32 7.09 1xlwA1 THR 406 H 0.09 0.49 -0.33 -0.55 8.28 7.99 1xlwA1 THR 406 HA -0.09 0.04 0.33 -0.75 4.39 3.91 1xlwA1 THR 406 HB -0.44 0.07 0.07 -0.04 4.32 3.98 1xlwA1 THR 406 HG23 -0.49 -0.02 -0.16 -0.04 1.22 0.51 1xlwA1 LYS 407 H 0.04 0.53 -0.13 -0.55 8.42 8.30 1xlwA1 LYS 407 HA 0.36 -0.04 0.35 -0.75 4.32 4.23 1xlwA1 LYS 407 HB2 0.10 0.09 0.16 -0.04 1.87 2.18 1xlwA1 LYS 407 HB3 0.12 -0.04 -0.03 -0.04 1.79 1.81 1xlwA1 LYS 407 HG2 0.31 -0.07 -0.02 -0.04 1.46 1.64 1xlwA1 LYS 407 HG3 0.28 0.19 0.05 -0.04 1.46 1.94 1xlwA1 LYS 407 HD2 0.09 -0.01 -0.07 -0.04 1.69 1.66 1xlwA1 LYS 407 HD3 0.09 -0.00 -0.04 -0.04 1.68 1.69 1xlwA1 LYS 407 HE2 0.15 -0.02 -0.08 -0.04 2.99 3.01 1xlwA1 LYS 407 HE3 0.11 -0.04 -0.19 -0.04 2.99 2.82 1xlwA1 LYS 408 H 0.03 0.59 -0.13 -0.55 8.42 8.35 1xlwA1 LYS 408 HA 0.13 0.01 0.29 -0.75 4.32 3.99 1xlwA1 LYS 408 HB2 -0.01 0.05 0.04 -0.04 1.87 1.91 1xlwA1 LYS 408 HB3 0.14 0.06 -0.11 -0.04 1.79 1.84 1xlwA1 LYS 408 HG2 0.10 -0.03 -0.02 -0.04 1.46 1.47 1xlwA1 LYS 408 HG3 0.06 0.05 0.03 -0.04 1.46 1.56 1xlwA1 LYS 408 HD2 0.07 -0.04 -0.10 -0.04 1.69 1.58 1xlwA1 LYS 408 HD3 0.12 0.00 -0.11 -0.04 1.68 1.66 1xlwA1 LYS 408 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.95 1xlwA1 LYS 408 HE3 0.09 -0.02 -0.03 -0.04 2.99 2.99 1xlwA1 PHE 409 H -0.10 0.51 -0.28 -0.55 8.34 7.92 1xlwA1 PHE 409 HA -0.25 0.08 0.43 -0.75 4.62 4.13 1xlwA1 PHE 409 HB2 -1.07 0.04 0.06 -0.04 3.15 2.14 1xlwA1 PHE 409 HB3 -0.33 0.00 0.06 -0.04 3.06 2.75 1xlwA1 PHE 409 HD2 -0.53 -0.03 -0.19 -0.04 7.28 6.48 1xlwA1 PHE 409 HE2 -0.02 0.14 -0.02 -0.04 7.38 7.44 1xlwA1 PHE 409 HZ 0.16 0.13 0.04 -0.04 7.32 7.61 1xlwA1 SER 410 H 0.18 0.56 -0.12 -0.55 8.46 8.53 1xlwA1 SER 410 HA 0.22 0.13 0.41 -0.75 4.49 4.50 1xlwA1 SER 410 HB2 0.17 0.03 0.20 -0.04 3.95 4.30 1xlwA1 SER 410 HB3 0.23 0.03 0.13 -0.04 3.93 4.27 1xlwA1 GLU 411 H 0.13 0.37 -0.48 -0.55 8.60 8.08 1xlwA1 GLU 411 HA -0.06 -0.09 0.36 -0.75 4.29 3.74 1xlwA1 GLU 411 HB2 0.02 0.25 0.10 -0.04 2.09 2.42 1xlwA1 GLU 411 HB3 -0.31 -0.03 0.05 -0.04 1.99 1.66 1xlwA1 GLU 411 HG2 -0.08 -0.11 0.05 -0.04 2.34 2.17 1xlwA1 GLU 411 HG3 0.02 0.01 0.04 -0.04 2.34 2.36 1xlwA1 TRP 412 H 0.26 0.40 -0.52 -0.55 7.97 7.56 1xlwA1 TRP 412 HA -0.04 0.13 0.82 -0.75 4.62 4.78 1xlwA1 TRP 412 HB2 -0.03 0.15 0.14 -0.04 3.23 3.45 1xlwA1 TRP 412 HB3 -0.18 -0.03 0.22 -0.04 3.23 3.20 1xlwA1 TRP 412 HD1 0.17 0.32 0.08 -0.04 7.22 7.75 1xlwA1 TRP 412 HE1 0.06 0.11 -0.05 -0.04 10.20 10.28 1xlwA1 TRP 412 HE3 -0.14 -0.03 0.08 -0.04 7.59 7.46 1xlwA1 TRP 412 HZ2 -0.03 0.05 -0.09 -0.04 7.44 7.34 1xlwA1 TRP 412 HZ3 -0.09 -0.08 0.01 -0.04 7.13 6.93 1xlwA1 TRP 412 HH2 -0.06 -0.07 -0.04 -0.04 7.19 6.98 1xlwA1 GLY 413 H 0.06 0.49 -0.27 -0.55 8.43 8.16 1xlwA1 GLY 413 HA2 0.02 -0.07 0.26 -0.51 4.01 3.72 1xlwA1 GLY 413 HA3 0.06 0.17 0.71 -0.51 4.01 4.44 1xlwA1 ASN 414 H 0.12 0.13 -0.11 -0.55 8.53 8.12 1xlwA1 ASN 414 HA 0.11 0.07 0.30 -0.75 4.76 4.48 1xlwA1 ASN 414 HB2 0.22 0.00 0.05 -0.04 2.88 3.11 1xlwA1 ASN 414 HB3 0.28 0.18 -0.04 -0.04 2.79 3.17 1xlwA1 ASN 414 HD21 0.09 0.03 -0.26 -0.04 7.03 6.85 1xlwA1 ASN 414 HD22 0.12 -0.06 -0.13 -0.04 7.74 7.62 1xlwA1 ASN 415 H 0.10 0.09 0.18 -0.55 8.53 8.35 1xlwA1 ASN 415 HA -0.05 0.06 0.75 -0.75 4.76 4.76 1xlwA1 ASN 415 HB2 0.13 0.01 0.20 -0.04 2.88 3.18 1xlwA1 ASN 415 HB3 -0.18 0.02 0.03 -0.04 2.79 2.61 1xlwA1 ASN 415 HD21 0.11 -0.05 0.05 -0.04 7.03 7.10 1xlwA1 ASN 415 HD22 0.20 0.09 0.07 -0.04 7.74 8.06 1xlwA1 ALA 416 H -0.29 0.25 0.38 -0.55 8.40 8.20 1xlwA1 ALA 416 HA -0.05 0.25 0.98 -0.75 4.34 4.77 1xlwA1 ALA 416 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 1xlwA1 PHE 417 H -0.04 0.56 0.39 -0.55 8.34 8.69 1xlwA1 PHE 417 HA 0.05 0.16 0.94 -0.75 4.62 5.01 1xlwA1 PHE 417 HB2 -0.89 -0.04 0.18 -0.04 3.15 2.36 1xlwA1 PHE 417 HB3 -1.82 0.00 -0.01 -0.04 3.06 1.20 1xlwA1 PHE 417 HD2 -0.37 0.13 -0.20 -0.04 7.28 6.79 1xlwA1 PHE 417 HE2 0.05 0.09 -0.11 -0.04 7.38 7.37 1xlwA1 PHE 417 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 1xlwA1 PHE 418 H 0.84 0.28 0.22 -0.55 8.34 9.14 1xlwA1 PHE 418 HA 0.20 0.47 1.19 -0.75 4.62 5.73 1xlwA1 PHE 418 HB2 -0.16 -0.01 -0.06 -0.04 3.15 2.88 1xlwA1 PHE 418 HB3 0.41 -0.01 0.10 -0.04 3.06 3.51 1xlwA1 PHE 418 HD2 -0.10 -0.04 -0.25 -0.04 7.28 6.84 1xlwA1 PHE 418 HE2 -0.09 -0.03 -0.30 -0.04 7.38 6.92 1xlwA1 PHE 418 HZ -0.05 -0.07 -0.16 -0.04 7.32 7.00 1xlwA1 TYR 419 H -0.48 0.50 0.51 -0.55 8.29 8.27 1xlwA1 TYR 419 HA 0.27 0.32 1.22 -0.75 4.56 5.62 1xlwA1 TYR 419 HB2 0.10 -0.02 -0.00 -0.04 3.06 3.09 1xlwA1 TYR 419 HB3 0.05 0.06 -0.06 -0.04 2.98 2.99 1xlwA1 TYR 419 HD2 0.36 0.03 -0.31 -0.04 7.15 7.19 1xlwA1 TYR 419 HE2 0.16 -0.00 -0.26 -0.04 6.85 6.70 1xlwA1 TYR 420 H 0.51 0.70 0.32 -0.55 8.29 9.27 1xlwA1 TYR 420 HA 0.23 0.18 0.89 -0.75 4.56 5.11 1xlwA1 TYR 420 HB2 0.27 0.03 -0.13 -0.04 3.06 3.18 1xlwA1 TYR 420 HB3 0.38 -0.05 0.13 -0.04 2.98 3.39 1xlwA1 TYR 420 HD2 0.19 0.01 -0.08 -0.04 7.15 7.24 1xlwA1 TYR 420 HE2 0.12 0.02 -0.12 -0.04 6.85 6.84 1xlwA1 PHE 421 H 0.34 0.77 0.35 -0.55 8.34 9.25 1xlwA1 PHE 421 HA 0.03 0.11 0.76 -0.75 4.62 4.76 1xlwA1 PHE 421 HB2 0.22 0.05 0.01 -0.04 3.15 3.39 1xlwA1 PHE 421 HB3 0.11 -0.07 0.12 -0.04 3.06 3.18 1xlwA1 PHE 421 HD2 -0.11 -0.02 -0.09 -0.04 7.28 7.03 1xlwA1 PHE 421 HE2 -0.26 0.08 -0.12 -0.04 7.38 7.04 1xlwA1 PHE 421 HZ -0.76 0.04 0.02 -0.04 7.32 6.57 1xlwA1 GLU 422 H -0.46 0.73 0.40 -0.55 8.60 8.74 1xlwA1 GLU 422 HA -0.31 0.09 1.03 -0.75 4.29 4.35 1xlwA1 GLU 422 HB2 -0.12 -0.02 0.20 -0.04 2.09 2.11 1xlwA1 GLU 422 HB3 -0.29 0.01 -0.09 -0.04 1.99 1.57 1xlwA1 GLU 422 HG2 -0.07 0.09 0.00 -0.04 2.34 2.32 1xlwA1 GLU 422 HG3 -0.12 0.01 -0.06 -0.04 2.34 2.13 1xlwA1 HIS 423 H -1.30 0.13 0.03 -0.55 8.41 6.72 1xlwA1 HIS 423 HA -0.32 0.18 1.02 -0.75 4.63 4.76 1xlwA1 HIS 423 HB2 -0.55 -0.08 0.03 -0.04 3.26 2.62 1xlwA1 HIS 423 HB3 -1.04 0.02 0.05 -0.04 3.20 2.18 1xlwA1 HIS 423 HD2 -0.47 -0.02 -0.30 -0.04 6.97 6.14 1xlwA1 HIS 423 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.66 1xlwA1 ARG 424 H -0.45 0.20 0.09 -0.55 8.46 7.75 1xlwA1 ARG 424 HA -0.16 0.07 0.78 -0.75 4.34 4.27 1xlwA1 ARG 424 HB2 -0.15 -0.05 -0.12 -0.04 1.90 1.54 1xlwA1 ARG 424 HB3 -0.21 -0.02 0.07 -0.04 1.80 1.60 1xlwA1 ARG 424 HG2 -0.10 0.17 -0.30 -0.04 1.67 1.40 1xlwA1 ARG 424 HG3 -0.09 0.02 -0.04 -0.04 1.67 1.51 1xlwA1 ARG 424 HD2 -0.07 0.01 -0.08 -0.04 3.22 3.04 1xlwA1 ARG 424 HD3 -0.07 -0.07 -0.05 -0.04 3.22 2.99 1xlwA1 SER 425 H 0.06 0.16 0.10 -0.55 8.46 8.23 1xlwA1 SER 425 HA 0.37 -0.01 0.37 -0.75 4.49 4.47 1xlwA1 SER 425 HB2 0.45 0.10 0.13 -0.04 3.95 4.59 1xlwA1 SER 425 HB3 0.14 0.01 0.10 -0.04 3.93 4.14 1xlwA1 SER 426 H 0.26 0.07 0.21 -0.55 8.46 8.45 1xlwA1 SER 426 HA 0.02 0.14 0.54 -0.75 4.49 4.44 1xlwA1 SER 426 HB2 0.04 0.09 0.12 -0.04 3.95 4.15 1xlwA1 SER 426 HB3 0.12 -0.05 0.18 -0.04 3.93 4.14 1xlwA1 LYS 427 H 0.03 -0.09 -0.33 -0.55 8.42 7.47 1xlwA1 LYS 427 HA -0.08 0.24 0.58 -0.75 4.32 4.30 1xlwA1 LYS 427 HB2 -0.18 -0.08 -0.07 -0.04 1.87 1.51 1xlwA1 LYS 427 HB3 -0.18 0.05 0.05 -0.04 1.79 1.66 1xlwA1 LYS 427 HG2 -0.24 0.14 -0.10 -0.04 1.46 1.21 1xlwA1 LYS 427 HG3 -0.31 -0.22 -0.07 -0.04 1.46 0.82 1xlwA1 LYS 427 HD2 -0.88 0.12 -0.32 -0.04 1.69 0.57 1xlwA1 LYS 427 HD3 -1.44 -0.13 -0.10 -0.04 1.68 -0.04 1xlwA1 LYS 427 HE2 -0.27 -0.06 -0.03 -0.04 2.99 2.58 1xlwA1 LYS 427 HE3 -0.30 0.16 -0.02 -0.04 2.99 2.79 1xlwA1 LEU 428 H -0.01 0.31 -0.47 -0.55 8.37 7.66 1xlwA1 LEU 428 HA -0.06 -0.02 0.27 -0.75 4.35 3.79 1xlwA1 LEU 428 HB2 -0.04 0.14 0.10 -0.04 1.64 1.80 1xlwA1 LEU 428 HB3 -0.04 0.12 0.01 -0.04 1.64 1.68 1xlwA1 LEU 428 HG -0.15 -0.11 0.05 -0.04 1.64 1.39 1xlwA1 LEU 428 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.71 1xlwA1 LEU 428 HD23 -0.66 -0.02 0.03 -0.04 0.89 0.19 1xlwA1 PRO 429 HA -0.05 0.19 0.60 -0.51 4.44 4.67 1xlwA1 PRO 429 HB2 -0.50 -0.12 0.03 -0.04 2.28 1.65 1xlwA1 PRO 429 HB3 -0.18 0.06 0.11 -0.04 2.02 1.97 1xlwA1 PRO 429 HG2 -0.64 -0.09 0.03 -0.04 2.03 1.29 1xlwA1 PRO 429 HG3 -0.19 0.05 -0.02 -0.04 2.03 1.83 1xlwA1 PRO 429 HD2 -0.10 0.01 0.19 -0.04 3.68 3.73 1xlwA1 PRO 429 HD3 -0.06 0.20 0.14 -0.04 3.65 3.89 1xlwA1 TRP 430 H 0.09 0.00 -0.15 -0.55 7.97 7.36 1xlwA1 TRP 430 HA 0.03 0.10 0.57 -0.75 4.62 4.57 1xlwA1 TRP 430 HB2 -0.23 -0.01 -0.02 -0.04 3.23 2.92 1xlwA1 TRP 430 HB3 -0.25 0.04 0.03 -0.04 3.23 3.01 1xlwA1 TRP 430 HD1 -0.41 -0.03 0.02 -0.04 7.22 6.76 1xlwA1 TRP 430 HE1 0.31 0.22 0.04 -0.04 10.20 10.73 1xlwA1 TRP 430 HE3 -0.19 0.05 0.04 -0.04 7.59 7.44 1xlwA1 TRP 430 HZ2 0.30 0.13 -0.39 -0.04 7.44 7.45 1xlwA1 TRP 430 HZ3 -0.49 -0.00 -0.03 -0.04 7.13 6.57 1xlwA1 TRP 430 HH2 0.19 0.02 -0.10 -0.04 7.19 7.26 1xlwA1 PRO 431 HA -0.02 0.14 0.36 -0.51 4.44 4.41 1xlwA1 PRO 431 HB2 -0.08 -0.20 0.03 -0.04 2.28 1.99 1xlwA1 PRO 431 HB3 0.04 0.19 0.15 -0.04 2.02 2.36 1xlwA1 PRO 431 HG2 -0.93 -0.13 0.06 -0.04 2.03 0.99 1xlwA1 PRO 431 HG3 -0.02 0.19 0.25 -0.04 2.03 2.41 1xlwA1 PRO 431 HD2 0.14 -0.01 0.23 -0.04 3.68 4.01 1xlwA1 PRO 431 HD3 0.00 0.25 0.28 -0.04 3.65 4.14 1xlwA1 GLU 432 H 0.01 0.17 0.15 -0.55 8.60 8.39 1xlwA1 GLU 432 HA -0.03 0.14 0.37 -0.75 4.29 4.02 1xlwA1 GLU 432 HB2 0.06 -0.02 0.12 -0.04 2.09 2.22 1xlwA1 GLU 432 HB3 0.06 0.01 -0.06 -0.04 1.99 1.96 1xlwA1 GLU 432 HG2 -0.00 0.08 0.04 -0.04 2.34 2.42 1xlwA1 GLU 432 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1xlwA1 TRP 433 H 0.16 0.09 -0.24 -0.55 7.97 7.44 1xlwA1 TRP 433 HA 0.04 0.07 0.38 -0.75 4.62 4.36 1xlwA1 TRP 433 HB2 0.07 0.03 0.03 -0.04 3.23 3.32 1xlwA1 TRP 433 HB3 0.05 -0.03 0.06 -0.04 3.23 3.26 1xlwA1 TRP 433 HD1 0.05 -0.08 -0.05 -0.04 7.22 7.10 1xlwA1 TRP 433 HE1 0.09 0.33 0.10 -0.04 10.20 10.68 1xlwA1 TRP 433 HE3 0.13 -0.03 -0.37 -0.04 7.59 7.28 1xlwA1 TRP 433 HZ2 0.23 -0.06 -0.31 -0.04 7.44 7.25 1xlwA1 TRP 433 HZ3 0.11 -0.04 -0.09 -0.04 7.13 7.07 1xlwA1 TRP 433 HH2 0.15 -0.02 -0.16 -0.04 7.19 7.12 1xlwA1 MET 434 H -0.60 0.33 -0.47 -0.55 8.47 7.18 1xlwA1 MET 434 HA -0.30 0.04 0.41 -0.75 4.52 3.92 1xlwA1 MET 434 HB2 -0.46 0.16 -0.10 -0.04 2.15 1.70 1xlwA1 MET 434 HB3 -0.54 -0.15 -0.05 -0.04 2.03 1.25 1xlwA1 MET 434 HG2 -2.52 -0.00 -0.16 -0.04 2.63 -0.10 1xlwA1 MET 434 HG3 -1.46 0.03 -0.06 -0.04 2.56 1.02 1xlwA1 MET 434 HE3 -0.26 0.02 -0.11 -0.04 2.10 1.72 1xlwA1 GLY 435 H -0.07 0.34 -0.49 -0.55 8.43 7.67 1xlwA1 GLY 435 HA2 -0.03 0.07 0.24 -0.51 4.01 3.79 1xlwA1 GLY 435 HA3 0.01 -0.04 0.18 -0.51 4.01 3.65 1xlwA1 VAL 436 H -0.01 0.11 0.06 -0.55 8.24 7.85 1xlwA1 VAL 436 HA -0.02 0.10 0.45 -0.75 4.13 3.90 1xlwA1 VAL 436 HB -0.03 -0.21 0.19 -0.04 2.12 2.03 1xlwA1 VAL 436 HG13 0.03 0.08 -0.26 -0.04 0.97 0.78 1xlwA1 VAL 436 HG23 -0.12 0.00 -0.22 -0.04 0.95 0.57 1xlwA1 MET 437 H 0.02 0.19 0.10 -0.55 8.47 8.22 1xlwA1 MET 437 HA -0.03 0.21 -0.14 -0.75 4.52 3.81 1xlwA1 MET 437 HB2 -0.02 -0.05 0.00 -0.04 2.15 2.04 1xlwA1 MET 437 HB3 -0.08 0.07 -0.00 -0.04 2.03 1.97 1xlwA1 MET 437 HG2 -0.29 0.00 -0.11 -0.04 2.63 2.19 1xlwA1 MET 437 HG3 -0.20 0.22 -0.33 -0.04 2.56 2.22 1xlwA1 MET 437 HE3 -1.32 -0.01 -0.01 -0.04 2.10 0.72 1xlwA1 HIS 438 H -0.01 0.24 0.11 -0.55 8.41 8.21 1xlwA1 HIS 438 HA -0.15 -0.07 0.59 -0.75 4.63 4.25 1xlwA1 HIS 438 HB2 -0.27 0.19 0.30 -0.04 3.26 3.44 1xlwA1 HIS 438 HB3 -0.37 0.00 0.18 -0.04 3.20 2.97 1xlwA1 HIS 438 HD2 -0.48 0.02 -0.15 -0.04 6.97 6.32 1xlwA1 HIS 438 HE1 -0.47 0.13 0.17 -0.04 7.75 7.54 1xlwA1 GLY 439 H -0.50 0.08 0.19 -0.55 8.43 7.66 1xlwA1 GLY 439 HA2 -0.42 -0.01 0.37 -0.51 4.01 3.44 1xlwA1 GLY 439 HA3 -0.60 0.25 0.63 -0.51 4.01 3.78 1xlwA1 TYR 440 H 0.09 0.44 -0.25 -0.55 8.29 8.03 1xlwA1 TYR 440 HA 0.21 0.17 0.57 -0.75 4.56 4.76 1xlwA1 TYR 440 HB2 0.13 0.11 0.01 -0.04 3.06 3.27 1xlwA1 TYR 440 HB3 0.22 -0.06 0.14 -0.04 2.98 3.24 1xlwA1 TYR 440 HD2 0.12 0.00 -0.18 -0.04 7.15 7.06 1xlwA1 TYR 440 HE2 0.13 0.04 -0.04 -0.04 6.85 6.94 1xlwA1 GLU 441 H -0.14 0.06 -0.23 -0.55 8.60 7.74 1xlwA1 GLU 441 HA -0.80 0.19 0.77 -0.75 4.29 3.69 1xlwA1 GLU 441 HB2 -1.52 0.06 0.01 -0.04 2.09 0.60 1xlwA1 GLU 441 HB3 -0.91 -0.03 -0.01 -0.04 1.99 1.00 1xlwA1 GLU 441 HG2 -0.21 0.05 -0.49 -0.04 2.34 1.66 1xlwA1 GLU 441 HG3 -0.14 0.05 -0.15 -0.04 2.34 2.06 1xlwA1 ILE 442 H -0.00 0.24 -0.20 -0.55 8.25 7.73 1xlwA1 ILE 442 HA 0.07 0.07 0.14 -0.75 4.18 3.71 1xlwA1 ILE 442 HB 0.13 0.09 0.14 -0.04 1.89 2.21 1xlwA1 ILE 442 HG12 0.33 0.01 -0.02 -0.04 1.49 1.76 1xlwA1 ILE 442 HG13 0.08 -0.19 0.01 -0.04 1.21 1.07 1xlwA1 ILE 442 HG23 0.13 0.05 -0.17 -0.04 0.93 0.90 1xlwA1 ILE 442 HD13 0.43 0.02 0.04 -0.04 0.88 1.33 1xlwA1 GLU 443 H 0.05 0.12 -0.22 -0.55 8.60 8.01 1xlwA1 GLU 443 HA -0.11 0.18 0.36 -0.75 4.29 3.97 1xlwA1 GLU 443 HB2 -0.16 0.01 0.02 -0.04 2.09 1.91 1xlwA1 GLU 443 HB3 -0.07 0.04 0.04 -0.04 1.99 1.96 1xlwA1 GLU 443 HG2 0.23 -0.05 -0.13 -0.04 2.34 2.35 1xlwA1 GLU 443 HG3 -0.21 -0.00 -0.19 -0.04 2.34 1.90 1xlwA1 PHE 444 H 0.20 0.21 -0.56 -0.55 8.34 7.63 1xlwA1 PHE 444 HA -0.21 0.03 0.54 -0.75 4.62 4.22 1xlwA1 PHE 444 HB2 -0.21 0.13 0.09 -0.04 3.15 3.11 1xlwA1 PHE 444 HB3 -0.15 0.01 -0.07 -0.04 3.06 2.81 1xlwA1 PHE 444 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.19 1xlwA1 PHE 444 HE2 0.10 -0.02 -0.02 -0.04 7.38 7.39 1xlwA1 PHE 444 HZ 0.32 -0.11 -0.07 -0.04 7.32 7.42 1xlwA1 VAL 445 H -0.16 0.40 -0.09 -0.55 8.24 7.84 1xlwA1 VAL 445 HA -0.60 0.04 0.27 -0.75 4.13 3.09 1xlwA1 VAL 445 HB -0.16 0.08 0.06 -0.04 2.12 2.05 1xlwA1 VAL 445 HG13 -0.30 0.01 -0.20 -0.04 0.97 0.44 1xlwA1 VAL 445 HG23 -0.79 -0.01 -0.12 -0.04 0.95 -0.01 1xlwA1 PHE 446 H 0.03 0.40 -0.21 -0.55 8.34 8.00 1xlwA1 PHE 446 HA -0.12 0.12 0.38 -0.75 4.62 4.25 1xlwA1 PHE 446 HB2 -0.23 0.04 0.01 -0.04 3.15 2.93 1xlwA1 PHE 446 HB3 -0.16 0.00 -0.08 -0.04 3.06 2.78 1xlwA1 PHE 446 HD2 -0.33 0.07 -0.25 -0.04 7.28 6.72 1xlwA1 PHE 446 HE2 -1.34 -0.04 -0.18 -0.04 7.38 5.78 1xlwA1 PHE 446 HZ -1.91 -0.03 -0.11 -0.04 7.32 5.24 1xlwA1 GLY 447 H -0.17 0.21 -0.57 -0.55 8.43 7.34 1xlwA1 GLY 447 HA2 -0.22 0.05 0.14 -0.51 4.01 3.48 1xlwA1 GLY 447 HA3 -0.10 0.10 0.19 -0.51 4.01 3.69 1xlwA1 LEU 448 H -0.35 0.43 -0.03 -0.55 8.37 7.88 1xlwA1 LEU 448 HA -0.83 0.07 0.36 -0.75 4.35 3.20 1xlwA1 LEU 448 HB2 -0.35 0.04 0.10 -0.04 1.64 1.39 1xlwA1 LEU 448 HB3 -0.20 -0.04 -0.07 -0.04 1.64 1.29 1xlwA1 LEU 448 HG -0.26 0.00 -0.00 -0.04 1.64 1.33 1xlwA1 LEU 448 HD13 -0.16 0.04 -0.10 -0.04 0.93 0.68 1xlwA1 LEU 448 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.44 1xlwA1 PRO 449 HA -0.68 0.11 0.41 -0.51 4.44 3.77 1xlwA1 PRO 449 HB2 -0.53 0.13 -0.29 -0.04 2.28 1.56 1xlwA1 PRO 449 HB3 -0.79 -0.10 -0.18 -0.04 2.02 0.91 1xlwA1 PRO 449 HG2 -1.82 0.01 -0.12 -0.04 2.03 0.06 1xlwA1 PRO 449 HG3 -2.23 -0.02 -0.13 -0.04 2.03 -0.39 1xlwA1 PRO 449 HD2 -0.64 0.12 -0.08 -0.04 3.68 3.04 1xlwA1 PRO 449 HD3 -0.82 0.15 -0.04 -0.04 3.65 2.91 1xlwA1 LEU 450 H -0.36 0.41 -0.65 -0.55 8.37 7.22 1xlwA1 LEU 450 HA -0.23 0.03 0.50 -0.75 4.35 3.89 1xlwA1 LEU 450 HB2 -0.03 0.20 0.03 -0.04 1.64 1.81 1xlwA1 LEU 450 HB3 -0.32 -0.04 0.05 -0.04 1.64 1.28 1xlwA1 LEU 450 HG -0.19 -0.07 -0.07 -0.04 1.64 1.27 1xlwA1 LEU 450 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 1xlwA1 LEU 450 HD23 -0.15 -0.03 -0.11 -0.04 0.89 0.56 1xlwA1 GLU 451 H -0.21 0.52 -0.29 -0.55 8.60 8.08 1xlwA1 GLU 451 HA 0.23 0.04 0.65 -0.75 4.29 4.45 1xlwA1 GLU 451 HB2 0.05 0.04 0.09 -0.04 2.09 2.22 1xlwA1 GLU 451 HB3 -0.07 0.22 0.23 -0.04 1.99 2.33 1xlwA1 GLU 451 HG2 0.11 0.06 0.00 -0.04 2.34 2.47 1xlwA1 GLU 451 HG3 0.09 -0.31 -0.21 -0.04 2.34 1.88 1xlwA1 ARG 452 H -0.00 0.24 0.18 -0.55 8.46 8.32 1xlwA1 ARG 452 HA -0.00 0.13 0.39 -0.75 4.34 4.10 1xlwA1 ARG 452 HB2 -0.01 -0.00 0.15 -0.04 1.90 2.00 1xlwA1 ARG 452 HB3 -0.00 0.01 -0.04 -0.04 1.80 1.72 1xlwA1 ARG 452 HG2 -0.06 0.02 0.03 -0.04 1.67 1.63 1xlwA1 ARG 452 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.60 1xlwA1 ARG 452 HD2 -0.05 -0.02 -0.22 -0.04 3.22 2.88 1xlwA1 ARG 452 HD3 -0.12 0.13 -0.04 -0.04 3.22 3.15 1xlwA1 ARG 453 H 0.06 0.07 -0.13 -0.55 8.46 7.91 1xlwA1 ARG 453 HA 0.02 0.10 0.46 -0.75 4.34 4.16 1xlwA1 ARG 453 HB2 0.05 0.02 0.00 -0.04 1.90 1.93 1xlwA1 ARG 453 HB3 0.02 0.04 0.06 -0.04 1.80 1.88 1xlwA1 ARG 453 HG2 0.07 -0.05 0.06 -0.04 1.67 1.71 1xlwA1 ARG 453 HG3 0.05 0.04 0.02 -0.04 1.67 1.74 1xlwA1 ARG 453 HD2 0.03 -0.06 -0.08 -0.04 3.22 3.07 1xlwA1 ARG 453 HD3 0.04 0.02 0.00 -0.04 3.22 3.23 1xlwA1 ASP 454 H 0.05 0.29 -0.52 -0.55 8.40 7.68 1xlwA1 ASP 454 HA -0.01 0.08 0.13 -0.75 4.63 4.07 1xlwA1 ASP 454 HB2 0.10 0.14 0.08 -0.04 2.71 2.98 1xlwA1 ASP 454 HB3 0.18 -0.07 -0.03 -0.04 2.70 2.74 1xlwA1 GLN 455 H 0.00 0.29 -0.60 -0.55 8.47 7.62 1xlwA1 GLN 455 HA -0.01 0.10 0.26 -0.75 4.36 3.95 1xlwA1 GLN 455 HB2 -0.06 -0.08 0.16 -0.04 2.15 2.13 1xlwA1 GLN 455 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 1xlwA1 GLN 455 HG2 -0.16 0.26 -0.11 -0.04 2.40 2.35 1xlwA1 GLN 455 HG3 -0.10 -0.07 -0.03 -0.04 2.39 2.15 1xlwA1 GLN 455 HE21 -0.07 -0.02 -0.07 -0.04 6.97 6.76 1xlwA1 GLN 455 HE22 -0.12 0.00 -0.11 -0.04 7.69 7.42 1xlwA1 TYR 456 H 0.15 0.12 -0.31 -0.55 8.29 7.70 1xlwA1 TYR 456 HA -0.00 0.01 0.68 -0.75 4.56 4.49 1xlwA1 TYR 456 HB2 -0.08 0.15 -0.03 -0.04 3.06 3.05 1xlwA1 TYR 456 HB3 -0.03 -0.13 0.01 -0.04 2.98 2.79 1xlwA1 TYR 456 HD2 -0.05 -0.02 -0.08 -0.04 7.15 6.96 1xlwA1 TYR 456 HE2 -0.11 -0.01 -0.15 -0.04 6.85 6.54 1xlwA1 THR 457 H 0.16 0.01 0.11 -0.55 8.28 8.01 1xlwA1 THR 457 HA 0.05 0.23 0.49 -0.75 4.39 4.40 1xlwA1 THR 457 HB 0.04 -0.04 0.19 -0.04 4.32 4.48 1xlwA1 THR 457 HG23 0.07 0.05 0.08 -0.04 1.22 1.37 1xlwA1 LYS 458 H 0.02 0.21 0.17 -0.55 8.42 8.26 1xlwA1 LYS 458 HA -0.01 0.18 0.57 -0.75 4.32 4.31 1xlwA1 LYS 458 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 1xlwA1 LYS 458 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.84 1xlwA1 LYS 458 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 1xlwA1 LYS 458 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.28 1xlwA1 LYS 458 HD2 -0.03 0.01 0.05 -0.04 1.69 1.69 1xlwA1 LYS 458 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1xlwA1 LYS 458 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1xlwA1 LYS 458 HE3 -0.04 -0.06 0.01 -0.04 2.99 2.86 1xlwA1 ALA 459 H 0.01 0.09 -0.08 -0.55 8.40 7.88 1xlwA1 ALA 459 HA -0.03 0.17 0.41 -0.75 4.34 4.14 1xlwA1 ALA 459 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1xlwA1 GLU 460 H 0.04 0.04 -0.58 -0.55 8.60 7.54 1xlwA1 GLU 460 HA 0.05 0.03 0.36 -0.75 4.29 3.97 1xlwA1 GLU 460 HB2 0.15 0.15 0.05 -0.04 2.09 2.40 1xlwA1 GLU 460 HB3 0.15 0.03 -0.04 -0.04 1.99 2.08 1xlwA1 GLU 460 HG2 0.22 0.03 -0.06 -0.04 2.34 2.49 1xlwA1 GLU 460 HG3 0.15 -0.07 -0.04 -0.04 2.34 2.35 1xlwA1 GLU 461 H -0.03 0.43 -0.11 -0.55 8.60 8.35 1xlwA1 GLU 461 HA -0.15 0.06 0.26 -0.75 4.29 3.70 1xlwA1 GLU 461 HB2 -0.08 0.12 0.06 -0.04 2.09 2.16 1xlwA1 GLU 461 HB3 -0.06 0.02 0.12 -0.04 1.99 2.03 1xlwA1 GLU 461 HG2 -0.11 -0.06 -0.25 -0.04 2.34 1.88 1xlwA1 GLU 461 HG3 -0.15 0.07 0.01 -0.04 2.34 2.22 1xlwA1 ILE 462 H -0.04 0.51 -0.20 -0.55 8.25 7.97 1xlwA1 ILE 462 HA -0.04 0.05 0.35 -0.75 4.18 3.77 1xlwA1 ILE 462 HB -0.04 0.09 0.12 -0.04 1.89 2.02 1xlwA1 ILE 462 HG12 -0.03 0.26 0.08 -0.04 1.49 1.75 1xlwA1 ILE 462 HG13 -0.03 -0.04 -0.01 -0.04 1.21 1.09 1xlwA1 ILE 462 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1xlwA1 ILE 462 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.76 1xlwA1 LEU 463 H -0.04 0.48 -0.14 -0.55 8.37 8.13 1xlwA1 LEU 463 HA -0.05 0.05 0.39 -0.75 4.35 3.99 1xlwA1 LEU 463 HB2 -0.15 0.02 -0.01 -0.04 1.64 1.45 1xlwA1 LEU 463 HB3 -0.01 0.02 0.07 -0.04 1.64 1.68 1xlwA1 LEU 463 HG -0.03 0.01 -0.34 -0.04 1.64 1.23 1xlwA1 LEU 463 HD13 -0.10 0.03 -0.11 -0.04 0.93 0.71 1xlwA1 LEU 463 HD23 -0.51 -0.05 -0.23 -0.04 0.89 0.06 1xlwA1 SER 464 H 0.04 0.64 -0.18 -0.55 8.46 8.41 1xlwA1 SER 464 HA 0.05 -0.02 0.36 -0.75 4.49 4.13 1xlwA1 SER 464 HB2 -0.17 -0.11 0.06 -0.04 3.95 3.68 1xlwA1 SER 464 HB3 -0.18 0.10 0.02 -0.04 3.93 3.83 1xlwA1 ARG 465 H -0.06 0.66 -0.15 -0.55 8.46 8.35 1xlwA1 ARG 465 HA -0.05 0.03 0.41 -0.75 4.34 3.97 1xlwA1 ARG 465 HB2 -0.07 0.04 0.06 -0.04 1.90 1.88 1xlwA1 ARG 465 HB3 -0.04 0.06 0.09 -0.04 1.80 1.87 1xlwA1 ARG 465 HG2 -0.03 -0.03 -0.05 -0.04 1.67 1.52 1xlwA1 ARG 465 HG3 -0.01 -0.03 -0.15 -0.04 1.67 1.43 1xlwA1 ARG 465 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.15 1xlwA1 ARG 465 HD3 -0.07 -0.00 -0.01 -0.04 3.22 3.10 1xlwA1 SER 466 H -0.02 0.52 -0.26 -0.55 8.46 8.16 1xlwA1 SER 466 HA 0.03 0.00 0.46 -0.75 4.49 4.23 1xlwA1 SER 466 HB2 0.01 0.03 0.09 -0.04 3.95 4.03 1xlwA1 SER 466 HB3 -0.00 0.09 0.15 -0.04 3.93 4.13 1xlwA1 ILE 467 H -0.04 0.57 -0.09 -0.55 8.25 8.14 1xlwA1 ILE 467 HA 0.05 -0.01 0.26 -0.75 4.18 3.73 1xlwA1 ILE 467 HB -0.21 0.13 0.04 -0.04 1.89 1.81 1xlwA1 ILE 467 HG12 -0.21 -0.05 -0.07 -0.04 1.49 1.12 1xlwA1 ILE 467 HG13 -0.07 0.10 -0.01 -0.04 1.21 1.19 1xlwA1 ILE 467 HG23 -1.18 -0.01 -0.27 -0.04 0.93 -0.57 1xlwA1 ILE 467 HD13 -0.06 -0.05 -0.17 -0.04 0.88 0.57 1xlwA1 VAL 468 H -0.09 0.70 -0.15 -0.55 8.24 8.14 1xlwA1 VAL 468 HA -0.10 0.04 0.38 -0.75 4.13 3.69 1xlwA1 VAL 468 HB -0.05 0.09 0.14 -0.04 2.12 2.26 1xlwA1 VAL 468 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.72 1xlwA1 VAL 468 HG23 -0.13 0.05 -0.06 -0.04 0.95 0.77 1xlwA1 LYS 469 H 0.04 0.51 -0.25 -0.55 8.42 8.17 1xlwA1 LYS 469 HA 0.07 0.03 0.40 -0.75 4.32 4.07 1xlwA1 LYS 469 HB2 0.05 0.02 0.10 -0.04 1.87 2.01 1xlwA1 LYS 469 HB3 0.07 0.09 0.19 -0.04 1.79 2.10 1xlwA1 LYS 469 HG2 0.07 -0.14 0.04 -0.04 1.46 1.38 1xlwA1 LYS 469 HG3 0.10 0.09 -0.12 -0.04 1.46 1.49 1xlwA1 LYS 469 HD2 0.10 -0.04 0.03 -0.04 1.69 1.74 1xlwA1 LYS 469 HD3 0.08 -0.00 0.11 -0.04 1.68 1.83 1xlwA1 LYS 469 HE2 0.05 0.05 0.01 -0.04 2.99 3.06 1xlwA1 LYS 469 HE3 0.06 -0.09 0.01 -0.04 2.99 2.93 1xlwA1 ARG 470 H 0.20 0.61 -0.15 -0.55 8.46 8.57 1xlwA1 ARG 470 HA 0.20 0.11 0.12 -0.75 4.34 4.03 1xlwA1 ARG 470 HB2 0.54 0.04 0.09 -0.04 1.90 2.53 1xlwA1 ARG 470 HB3 0.54 -0.04 -0.10 -0.04 1.80 2.16 1xlwA1 ARG 470 HG2 0.29 -0.01 -0.45 -0.04 1.67 1.47 1xlwA1 ARG 470 HG3 0.23 0.10 -0.11 -0.04 1.67 1.85 1xlwA1 ARG 470 HD2 0.38 -0.10 -0.14 -0.04 3.22 3.32 1xlwA1 ARG 470 HD3 0.67 0.10 -0.06 -0.04 3.22 3.88 1xlwA1 TRP 471 H 0.52 0.70 -0.19 -0.55 7.97 8.45 1xlwA1 TRP 471 HA 0.00 -0.04 0.31 -0.75 4.62 4.14 1xlwA1 TRP 471 HB2 -0.06 0.20 0.11 -0.04 3.23 3.43 1xlwA1 TRP 471 HB3 -0.15 -0.01 -0.10 -0.04 3.23 2.94 1xlwA1 TRP 471 HD1 -0.06 0.03 -0.12 -0.04 7.22 7.03 1xlwA1 TRP 471 HE1 0.18 -0.08 -0.14 -0.04 10.20 10.12 1xlwA1 TRP 471 HE3 0.09 0.10 -0.08 -0.04 7.59 7.66 1xlwA1 TRP 471 HZ2 -0.22 -0.10 -0.17 -0.04 7.44 6.91 1xlwA1 TRP 471 HZ3 0.19 0.00 -0.12 -0.04 7.13 7.16 1xlwA1 TRP 471 HH2 -0.91 -0.08 -0.15 -0.04 7.19 6.00 1xlwA1 ALA 472 H 0.15 0.57 -0.18 -0.55 8.40 8.40 1xlwA1 ALA 472 HA -0.02 0.00 0.38 -0.75 4.34 3.94 1xlwA1 ALA 472 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1xlwA1 ASN 473 H 0.07 0.79 0.02 -0.55 8.53 8.86 1xlwA1 ASN 473 HA -0.11 -0.00 0.58 -0.75 4.76 4.48 1xlwA1 ASN 473 HB2 0.11 0.12 0.18 -0.04 2.88 3.25 1xlwA1 ASN 473 HB3 0.17 0.07 0.10 -0.04 2.79 3.09 1xlwA1 ASN 473 HD21 0.13 -0.22 0.03 -0.04 7.03 6.93 1xlwA1 ASN 473 HD22 0.13 0.50 0.11 -0.04 7.74 8.43 1xlwA1 PHE 474 H 0.08 0.61 -0.38 -0.55 8.34 8.10 1xlwA1 PHE 474 HA -0.20 -0.19 0.20 -0.75 4.62 3.68 1xlwA1 PHE 474 HB2 -0.38 -0.01 -0.08 -0.04 3.15 2.64 1xlwA1 PHE 474 HB3 -0.28 0.16 0.01 -0.04 3.06 2.91 1xlwA1 PHE 474 HD2 -0.35 0.00 -0.35 -0.04 7.28 6.55 1xlwA1 PHE 474 HE2 0.00 0.03 -0.29 -0.04 7.38 7.08 1xlwA1 PHE 474 HZ -0.01 0.12 -0.66 -0.04 7.32 6.73 1xlwA1 ALA 475 H -0.03 0.54 -0.16 -0.55 8.40 8.20 1xlwA1 ALA 475 HA -0.23 -0.00 0.33 -0.75 4.34 3.69 1xlwA1 ALA 475 HB3 -0.10 0.02 0.01 -0.04 1.41 1.29 1xlwA1 LYS 476 H -0.32 0.63 -0.07 -0.55 8.42 8.11 1xlwA1 LYS 476 HA -0.28 0.05 0.40 -0.75 4.32 3.73 1xlwA1 LYS 476 HB2 -1.63 -0.01 0.08 -0.04 1.87 0.26 1xlwA1 LYS 476 HB3 -0.81 -0.05 0.06 -0.04 1.79 0.96 1xlwA1 LYS 476 HG2 -0.23 -0.07 0.04 -0.04 1.46 1.16 1xlwA1 LYS 476 HG3 -0.29 0.23 0.08 -0.04 1.46 1.43 1xlwA1 LYS 476 HD2 -0.24 -0.05 -0.11 -0.04 1.69 1.26 1xlwA1 LYS 476 HD3 -0.28 -0.05 -0.00 -0.04 1.68 1.30 1xlwA1 LYS 476 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.90 1xlwA1 LYS 476 HE3 -0.08 -0.03 -0.02 -0.04 2.99 2.82 1xlwA1 TYR 477 H -0.30 0.39 -0.21 -0.55 8.29 7.62 1xlwA1 TYR 477 HA -0.07 0.19 0.85 -0.75 4.56 4.77 1xlwA1 TYR 477 HB2 -0.05 0.07 0.04 -0.04 3.06 3.07 1xlwA1 TYR 477 HB3 -0.03 -0.08 0.10 -0.04 2.98 2.92 1xlwA1 TYR 477 HD2 -0.02 0.07 -0.06 -0.04 7.15 7.10 1xlwA1 TYR 477 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1xlwA1 GLY 478 H -0.30 0.52 0.07 -0.55 8.43 8.18 1xlwA1 GLY 478 HA2 -0.65 0.08 0.31 -0.51 4.01 3.23 1xlwA1 GLY 478 HA3 -0.14 0.04 0.41 -0.51 4.01 3.81 1xlwA1 ASN 479 H -0.06 0.26 -0.28 -0.55 8.53 7.90 1xlwA1 ASN 479 HA -0.41 0.21 0.87 -0.75 4.76 4.67 1xlwA1 ASN 479 HB2 0.03 0.14 -0.41 -0.04 2.88 2.60 1xlwA1 ASN 479 HB3 0.02 -0.07 -0.02 -0.04 2.79 2.67 1xlwA1 ASN 479 HD21 0.11 -0.06 -0.06 -0.04 7.03 6.98 1xlwA1 ASN 479 HD22 0.06 0.04 -0.07 -0.04 7.74 7.73 1xlwA1 PRO 480 HA -0.04 0.27 0.31 -0.51 4.44 4.47 1xlwA1 PRO 480 HB2 -0.25 -0.07 0.09 -0.04 2.28 2.01 1xlwA1 PRO 480 HB3 -0.60 0.03 -0.04 -0.04 2.02 1.37 1xlwA1 PRO 480 HG2 -1.23 -0.01 -0.07 -0.04 2.03 0.69 1xlwA1 PRO 480 HG3 -1.97 0.00 -0.04 -0.04 2.03 -0.01 1xlwA1 PRO 480 HD2 -1.82 0.13 0.03 -0.04 3.68 1.97 1xlwA1 PRO 480 HD3 -1.28 0.19 -0.02 -0.04 3.65 2.49 1xlwA1 GLN 481 H 0.03 0.54 -0.12 -0.55 8.47 8.37 1xlwA1 GLN 481 HA 0.19 0.08 0.60 -0.75 4.36 4.48 1xlwA1 GLN 481 HB2 0.08 0.02 -0.10 -0.04 2.15 2.11 1xlwA1 GLN 481 HB3 0.10 -0.01 -0.14 -0.04 2.02 1.93 1xlwA1 GLN 481 HG2 0.02 0.03 -0.25 -0.04 2.40 2.16 1xlwA1 GLN 481 HG3 0.07 0.01 -0.11 -0.04 2.39 2.32 1xlwA1 GLN 481 HE21 0.24 0.46 0.02 -0.04 6.97 7.65 1xlwA1 GLN 481 HE22 0.05 -0.00 -0.13 -0.04 7.69 7.56 1xlwA1 GLU 482 H 0.15 0.25 0.04 -0.55 8.60 8.49 1xlwA1 GLU 482 HA 0.10 0.16 0.59 -0.75 4.29 4.39 1xlwA1 GLU 482 HB2 0.12 0.11 0.04 -0.04 2.09 2.31 1xlwA1 GLU 482 HB3 0.09 -0.03 0.13 -0.04 1.99 2.13 1xlwA1 GLU 482 HG2 0.07 0.08 0.06 -0.04 2.34 2.51 1xlwA1 GLU 482 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 1xlwA1 THR 483 H 0.07 0.23 -0.04 -0.55 8.28 7.99 1xlwA1 THR 483 HA 0.06 0.17 0.36 -0.75 4.39 4.23 1xlwA1 THR 483 HB 0.03 0.02 0.04 -0.04 4.32 4.38 1xlwA1 THR 483 HG23 0.05 0.03 -0.13 -0.04 1.22 1.13 1xlwA1 GLN 484 H 0.04 0.03 -0.15 -0.55 8.47 7.85 1xlwA1 GLN 484 HA 0.03 0.21 0.55 -0.75 4.36 4.39 1xlwA1 GLN 484 HB2 0.03 -0.00 0.02 -0.04 2.15 2.16 1xlwA1 GLN 484 HB3 0.02 0.04 0.02 -0.04 2.02 2.05 1xlwA1 GLN 484 HG2 0.02 0.05 -0.08 -0.04 2.40 2.36 1xlwA1 GLN 484 HG3 0.04 -0.12 -0.05 -0.04 2.39 2.21 1xlwA1 GLN 484 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 1xlwA1 GLN 484 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.64 1xlwA1 ASN 485 H 0.03 0.07 -0.18 -0.55 8.53 7.90 1xlwA1 ASN 485 HA 0.02 0.30 0.84 -0.75 4.76 5.16 1xlwA1 ASN 485 HB2 0.02 -0.02 0.03 -0.04 2.88 2.87 1xlwA1 ASN 485 HB3 0.01 0.04 0.10 -0.04 2.79 2.91 1xlwA1 ASN 485 HD21 0.01 0.03 -0.06 -0.04 7.03 6.96 1xlwA1 ASN 485 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 1xlwA1 GLN 486 H 0.02 0.24 -0.34 -0.55 8.47 7.84 1xlwA1 GLN 486 HA 0.03 0.05 0.23 -0.75 4.36 3.92 1xlwA1 GLN 486 HB2 0.02 0.07 0.09 -0.04 2.15 2.29 1xlwA1 GLN 486 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 1xlwA1 GLN 486 HG2 0.02 0.01 0.00 -0.04 2.40 2.39 1xlwA1 GLN 486 HG3 0.02 -0.00 -0.08 -0.04 2.39 2.29 1xlwA1 GLN 486 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1xlwA1 GLN 486 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1xlwA1 SER 487 H 0.04 0.06 -0.28 -0.55 8.46 7.73 1xlwA1 SER 487 HA 0.03 0.14 0.69 -0.75 4.49 4.60 1xlwA1 SER 487 HB2 0.07 0.20 0.01 -0.04 3.95 4.18 1xlwA1 SER 487 HB3 0.06 0.04 0.03 -0.04 3.93 4.01 1xlwA1 THR 488 H 0.03 0.08 0.12 -0.55 8.28 7.95 1xlwA1 THR 488 HA 0.05 0.01 0.48 -0.75 4.39 4.17 1xlwA1 THR 488 HB 0.02 -0.04 -0.05 -0.04 4.32 4.21 1xlwA1 THR 488 HG23 0.02 0.05 -0.08 -0.04 1.22 1.17 1xlwA1 SER 489 H 0.08 0.07 0.14 -0.55 8.46 8.21 1xlwA1 SER 489 HA 0.16 0.07 0.52 -0.75 4.49 4.49 1xlwA1 SER 489 HB2 0.10 0.04 0.05 -0.04 3.95 4.10 1xlwA1 SER 489 HB3 0.11 -0.05 0.09 -0.04 3.93 4.04 1xlwA1 TRP 490 H 0.37 0.14 0.01 -0.55 7.97 7.94 1xlwA1 TRP 490 HA 0.17 0.12 0.63 -0.75 4.62 4.78 1xlwA1 TRP 490 HB2 0.12 0.03 -0.02 -0.04 3.23 3.31 1xlwA1 TRP 490 HB3 0.11 -0.02 0.00 -0.04 3.23 3.28 1xlwA1 TRP 490 HD1 0.34 0.29 -0.14 -0.04 7.22 7.66 1xlwA1 TRP 490 HE1 0.38 -0.04 0.06 -0.04 10.20 10.56 1xlwA1 TRP 490 HE3 0.08 0.25 -0.00 -0.04 7.59 7.88 1xlwA1 TRP 490 HZ2 0.28 -0.10 -0.68 -0.04 7.44 6.90 1xlwA1 TRP 490 HZ3 0.14 -0.02 -0.11 -0.04 7.13 7.10 1xlwA1 TRP 490 HH2 0.04 -0.07 -0.18 -0.04 7.19 6.94 1xlwA1 PRO 491 HA 0.28 0.03 0.45 -0.51 4.44 4.69 1xlwA1 PRO 491 HB2 0.18 0.14 -0.03 -0.04 2.28 2.53 1xlwA1 PRO 491 HB3 0.18 -0.03 0.02 -0.04 2.02 2.15 1xlwA1 PRO 491 HG2 0.36 0.05 -0.15 -0.04 2.03 2.25 1xlwA1 PRO 491 HG3 0.18 -0.02 -0.03 -0.04 2.03 2.12 1xlwA1 PRO 491 HD2 0.41 0.02 0.11 -0.04 3.68 4.18 1xlwA1 PRO 491 HD3 0.24 0.27 0.09 -0.04 3.65 4.20 1xlwA1 VAL 492 H 0.15 0.05 0.15 -0.55 8.24 8.05 1xlwA1 VAL 492 HA -0.42 0.23 0.73 -0.75 4.13 3.92 1xlwA1 VAL 492 HB -0.00 -0.10 0.13 -0.04 2.12 2.11 1xlwA1 VAL 492 HG13 -0.10 -0.04 -0.08 -0.04 0.97 0.71 1xlwA1 VAL 492 HG23 -0.24 0.01 0.08 -0.04 0.95 0.76 1xlwA1 PHE 493 H 0.03 0.83 0.42 -0.55 8.34 9.07 1xlwA1 PHE 493 HA 0.09 0.00 0.79 -0.75 4.62 4.75 1xlwA1 PHE 493 HB2 0.21 -0.01 0.08 -0.04 3.15 3.39 1xlwA1 PHE 493 HB3 0.06 -0.00 -0.00 -0.04 3.06 3.07 1xlwA1 PHE 493 HD2 0.12 0.13 -0.33 -0.04 7.28 7.15 1xlwA1 PHE 493 HE2 -0.11 -0.04 -0.24 -0.04 7.38 6.94 1xlwA1 PHE 493 HZ -0.10 0.01 -0.09 -0.04 7.32 7.09 1xlwA1 LYS 494 H -0.28 0.03 0.23 -0.55 8.42 7.84 1xlwA1 LYS 494 HA 0.04 0.31 0.76 -0.75 4.32 4.68 1xlwA1 LYS 494 HB2 -0.08 -0.12 0.09 -0.04 1.87 1.72 1xlwA1 LYS 494 HB3 -0.05 -0.07 0.06 -0.04 1.79 1.69 1xlwA1 LYS 494 HG2 -0.00 0.10 -0.02 -0.04 1.46 1.50 1xlwA1 LYS 494 HG3 0.00 0.10 -0.40 -0.04 1.46 1.13 1xlwA1 LYS 494 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.57 1xlwA1 LYS 494 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.56 1xlwA1 LYS 494 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1xlwA1 LYS 494 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 1xlwA1 SER 495 H -0.01 0.27 0.08 -0.55 8.46 8.25 1xlwA1 SER 495 HA -0.07 0.08 0.18 -0.75 4.49 3.92 1xlwA1 SER 495 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1xlwA1 SER 495 HB3 0.06 0.13 0.08 -0.04 3.93 4.16 1xlwA1 THR 496 H -0.08 -0.02 -0.33 -0.55 8.28 7.30 1xlwA1 THR 496 HA -0.06 0.18 0.66 -0.75 4.39 4.43 1xlwA1 THR 496 HB -0.04 0.03 -0.01 -0.04 4.32 4.26 1xlwA1 THR 496 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 1xlwA1 GLU 497 H -0.11 0.01 0.00 -0.55 8.60 7.95 1xlwA1 GLU 497 HA -0.07 0.16 0.43 -0.75 4.29 4.05 1xlwA1 GLU 497 HB2 -0.07 -0.02 0.12 -0.04 2.09 2.07 1xlwA1 GLU 497 HB3 -0.05 0.02 0.00 -0.04 1.99 1.92 1xlwA1 GLU 497 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 1xlwA1 GLU 497 HG3 -0.04 -0.06 -0.09 -0.04 2.34 2.10 1xlwA1 GLN 498 H -0.38 0.39 0.04 -0.55 8.47 7.98 1xlwA1 GLN 498 HA -1.46 0.07 0.29 -0.75 4.36 2.51 1xlwA1 GLN 498 HB2 -0.15 0.05 -0.11 -0.04 2.15 1.90 1xlwA1 GLN 498 HB3 -0.24 -0.11 0.12 -0.04 2.02 1.75 1xlwA1 GLN 498 HG2 -0.36 -0.02 -0.10 -0.04 2.40 1.87 1xlwA1 GLN 498 HG3 -0.28 0.05 -0.53 -0.04 2.39 1.59 1xlwA1 GLN 498 HE21 -0.02 -0.13 -0.01 -0.04 6.97 6.77 1xlwA1 GLN 498 HE22 -0.07 0.38 -0.01 -0.04 7.69 7.95 1xlwA1 LYS 499 H -0.13 -0.02 -0.07 -0.55 8.42 7.64 1xlwA1 LYS 499 HA 0.06 0.25 0.79 -0.75 4.32 4.66 1xlwA1 LYS 499 HB2 0.11 0.11 0.05 -0.04 1.87 2.10 1xlwA1 LYS 499 HB3 0.11 0.03 0.01 -0.04 1.79 1.90 1xlwA1 LYS 499 HG2 0.00 0.04 -0.06 -0.04 1.46 1.40 1xlwA1 LYS 499 HG3 -0.01 -0.14 -0.06 -0.04 1.46 1.20 1xlwA1 LYS 499 HD2 0.06 0.04 -0.01 -0.04 1.69 1.75 1xlwA1 LYS 499 HD3 0.05 0.01 -0.03 -0.04 1.68 1.66 1xlwA1 LYS 499 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 1xlwA1 LYS 499 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1xlwA1 TYR 500 H -0.02 0.67 0.40 -0.55 8.29 8.78 1xlwA1 TYR 500 HA 0.50 0.21 0.71 -0.75 4.56 5.23 1xlwA1 TYR 500 HB2 0.53 0.05 -0.16 -0.04 3.06 3.44 1xlwA1 TYR 500 HB3 0.42 0.01 -0.17 -0.04 2.98 3.20 1xlwA1 TYR 500 HD2 0.19 0.12 -0.34 -0.04 7.15 7.08 1xlwA1 TYR 500 HE2 0.02 0.02 -0.40 -0.04 6.85 6.45 1xlwA1 LEU 501 H 0.27 0.65 0.39 -0.55 8.37 9.13 1xlwA1 LEU 501 HA -0.13 0.31 0.98 -0.75 4.35 4.75 1xlwA1 LEU 501 HB2 -0.80 0.04 0.02 -0.04 1.64 0.86 1xlwA1 LEU 501 HB3 -1.33 -0.02 0.13 -0.04 1.64 0.37 1xlwA1 LEU 501 HG -0.36 0.04 -0.28 -0.04 1.64 1.00 1xlwA1 LEU 501 HD13 -0.14 0.03 -0.19 -0.04 0.93 0.60 1xlwA1 LEU 501 HD23 -0.74 -0.01 -0.13 -0.04 0.89 -0.04 1xlwA1 THR 502 H -0.03 0.58 0.38 -0.55 8.28 8.66 1xlwA1 THR 502 HA 0.27 0.19 1.02 -0.75 4.39 5.11 1xlwA1 THR 502 HB 0.17 -0.01 0.11 -0.04 4.32 4.55 1xlwA1 THR 502 HG23 0.28 0.03 -0.03 -0.04 1.22 1.46 1xlwA1 LEU 503 H 0.07 0.58 0.34 -0.55 8.37 8.80 1xlwA1 LEU 503 HA -0.07 0.23 0.92 -0.75 4.35 4.68 1xlwA1 LEU 503 HB2 0.10 -0.18 0.16 -0.04 1.64 1.69 1xlwA1 LEU 503 HB3 -0.01 0.04 -0.00 -0.04 1.64 1.62 1xlwA1 LEU 503 HG 0.04 0.02 -0.26 -0.04 1.64 1.39 1xlwA1 LEU 503 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1xlwA1 LEU 503 HD23 -0.12 0.06 -0.14 -0.04 0.89 0.65 1xlwA1 ASN 504 H -0.11 0.44 0.08 -0.55 8.53 8.40 1xlwA1 ASN 504 HA -0.24 0.03 0.44 -0.75 4.76 4.24 1xlwA1 ASN 504 HB2 -0.07 -0.07 0.05 -0.04 2.88 2.75 1xlwA1 ASN 504 HB3 -0.11 0.08 -0.22 -0.04 2.79 2.50 1xlwA1 ASN 504 HD21 -0.01 0.61 0.06 -0.04 7.03 7.65 1xlwA1 ASN 504 HD22 -0.01 -0.10 -0.29 -0.04 7.74 7.30 1xlwA1 THR 505 H -0.13 0.12 0.07 -0.55 8.28 7.79 1xlwA1 THR 505 HA -0.15 0.21 0.52 -0.75 4.39 4.22 1xlwA1 THR 505 HB -0.10 0.03 0.03 -0.04 4.32 4.24 1xlwA1 THR 505 HG23 -0.52 -0.00 -0.15 -0.04 1.22 0.51 1xlwA1 GLU 506 H -0.04 -0.06 -0.18 -0.55 8.60 7.77 1xlwA1 GLU 506 HA -0.02 0.21 0.71 -0.75 4.29 4.43 1xlwA1 GLU 506 HB2 -0.01 0.08 -0.01 -0.04 2.09 2.11 1xlwA1 GLU 506 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.97 1xlwA1 GLU 506 HG2 -0.01 -0.15 0.08 -0.04 2.34 2.21 1xlwA1 GLU 506 HG3 -0.01 0.06 0.06 -0.04 2.34 2.41 1xlwA1 SER 507 H -0.02 0.09 -0.08 -0.55 8.46 7.91 1xlwA1 SER 507 HA -0.01 0.21 0.82 -0.75 4.49 4.76 1xlwA1 SER 507 HB2 -0.00 0.09 -0.09 -0.04 3.95 3.90 1xlwA1 SER 507 HB3 -0.00 0.03 -0.18 -0.04 3.93 3.74 1xlwA1 THR 508 H -0.02 0.21 0.10 -0.55 8.28 8.02 1xlwA1 THR 508 HA -0.03 0.10 0.83 -0.75 4.39 4.53 1xlwA1 THR 508 HB -0.05 0.09 0.18 -0.04 4.32 4.49 1xlwA1 THR 508 HG23 -0.02 -0.00 0.09 -0.04 1.22 1.24 1xlwA1 ARG 509 H -0.03 0.13 0.27 -0.55 8.46 8.28 1xlwA1 ARG 509 HA -0.03 0.22 1.05 -0.75 4.34 4.83 1xlwA1 ARG 509 HB2 -0.02 -0.08 0.03 -0.04 1.90 1.79 1xlwA1 ARG 509 HB3 -0.04 0.12 -0.08 -0.04 1.80 1.76 1xlwA1 ARG 509 HG2 -0.01 0.05 -0.11 -0.04 1.67 1.56 1xlwA1 ARG 509 HG3 -0.01 -0.03 -0.60 -0.04 1.67 0.99 1xlwA1 ARG 509 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 1xlwA1 ARG 509 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 1xlwA1 ILE 510 H -0.04 0.16 0.19 -0.55 8.25 8.01 1xlwA1 ILE 510 HA -0.11 0.30 1.03 -0.75 4.18 4.65 1xlwA1 ILE 510 HB -0.02 -0.06 0.18 -0.04 1.89 1.95 1xlwA1 ILE 510 HG12 0.02 -0.08 0.07 -0.04 1.49 1.45 1xlwA1 ILE 510 HG13 0.06 0.03 0.05 -0.04 1.21 1.30 1xlwA1 ILE 510 HG23 0.00 0.01 -0.07 -0.04 0.93 0.84 1xlwA1 ILE 510 HD13 0.02 0.06 -0.13 -0.04 0.88 0.79 1xlwA1 MET 511 H -0.45 0.73 0.38 -0.55 8.47 8.58 1xlwA1 MET 511 HA -0.19 0.14 0.77 -0.75 4.52 4.48 1xlwA1 MET 511 HB2 -1.27 0.00 -0.03 -0.04 2.15 0.80 1xlwA1 MET 511 HB3 -0.26 0.00 0.08 -0.04 2.03 1.80 1xlwA1 MET 511 HG2 -0.11 0.00 -0.13 -0.04 2.63 2.35 1xlwA1 MET 511 HG3 -0.18 0.00 -0.50 -0.04 2.56 1.84 1xlwA1 MET 511 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.10 1xlwA1 THR 512 H -0.04 0.19 0.16 -0.55 8.28 8.04 1xlwA1 THR 512 HA 0.10 0.34 0.93 -0.75 4.39 5.00 1xlwA1 THR 512 HB 0.01 0.22 0.02 -0.04 4.32 4.53 1xlwA1 THR 512 HG23 -0.02 -0.03 -0.20 -0.04 1.22 0.92 1xlwA1 LYS 513 H 0.12 0.63 0.22 -0.55 8.42 8.84 1xlwA1 LYS 513 HA 0.04 0.08 0.33 -0.75 4.32 4.01 1xlwA1 LYS 513 HB2 0.04 0.03 -0.15 -0.04 1.87 1.75 1xlwA1 LYS 513 HB3 0.03 -0.08 0.09 -0.04 1.79 1.78 1xlwA1 LYS 513 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.43 1xlwA1 LYS 513 HG3 -0.01 0.13 -0.06 -0.04 1.46 1.48 1xlwA1 LYS 513 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.53 1xlwA1 LYS 513 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.55 1xlwA1 LYS 513 HE2 -0.03 0.12 0.01 -0.04 2.99 3.05 1xlwA1 LYS 513 HE3 -0.03 0.06 0.01 -0.04 2.99 2.99 1xlwA1 LEU 514 H -0.02 0.14 -0.13 -0.55 8.37 7.80 1xlwA1 LEU 514 HA -0.13 -0.00 0.38 -0.75 4.35 3.85 1xlwA1 LEU 514 HB2 -1.34 0.04 -0.06 -0.04 1.64 0.24 1xlwA1 LEU 514 HB3 -0.46 0.03 -0.03 -0.04 1.64 1.14 1xlwA1 LEU 514 HG -0.27 -0.00 -0.30 -0.04 1.64 1.02 1xlwA1 LEU 514 HD13 -0.86 -0.02 -0.04 -0.04 0.93 -0.04 1xlwA1 LEU 514 HD23 -0.27 0.00 -0.14 -0.04 0.89 0.44 1xlwA1 ARG 515 H -0.04 0.13 0.18 -0.55 8.46 8.17 1xlwA1 ARG 515 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 1xlwA1 ARG 515 HB2 0.05 0.18 -0.17 -0.04 1.90 1.93 1xlwA1 ARG 515 HB3 0.14 -0.11 0.16 -0.04 1.80 1.95 1xlwA1 ARG 515 HG2 -0.03 -0.04 -0.06 -0.04 1.67 1.50 1xlwA1 ARG 515 HG3 0.08 0.01 -0.12 -0.04 1.67 1.60 1xlwA1 ARG 515 HD2 0.20 -0.02 0.03 -0.04 3.22 3.39 1xlwA1 ARG 515 HD3 0.12 0.02 0.05 -0.04 3.22 3.36 1xlwA1 ALA 516 H 0.03 0.34 -0.18 -0.55 8.40 8.05 1xlwA1 ALA 516 HA 0.05 0.12 0.16 -0.75 4.34 3.91 1xlwA1 ALA 516 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 1xlwA1 GLN 517 H 0.05 0.07 -0.14 -0.55 8.47 7.90 1xlwA1 GLN 517 HA 0.08 0.10 0.30 -0.75 4.36 4.09 1xlwA1 GLN 517 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 1xlwA1 GLN 517 HB3 0.03 -0.06 0.10 -0.04 2.02 2.05 1xlwA1 GLN 517 HG2 -0.07 0.00 -0.06 -0.04 2.40 2.23 1xlwA1 GLN 517 HG3 0.10 0.00 0.03 -0.04 2.39 2.48 1xlwA1 GLN 517 HE21 -0.06 0.01 0.00 -0.04 6.97 6.87 1xlwA1 GLN 517 HE22 -0.06 0.02 0.00 -0.04 7.69 7.60 1xlwA1 GLN 518 H 0.12 0.02 -0.23 -0.55 8.47 7.85 1xlwA1 GLN 518 HA 0.17 0.09 0.35 -0.75 4.36 4.21 1xlwA1 GLN 518 HB2 0.24 0.05 0.10 -0.04 2.15 2.51 1xlwA1 GLN 518 HB3 0.46 -0.00 -0.01 -0.04 2.02 2.43 1xlwA1 GLN 518 HG2 0.19 0.03 0.00 -0.04 2.40 2.58 1xlwA1 GLN 518 HG3 0.01 0.06 -0.02 -0.04 2.39 2.40 1xlwA1 GLN 518 HE21 0.07 -0.03 0.04 -0.04 6.97 7.01 1xlwA1 GLN 518 HE22 0.12 0.05 0.02 -0.04 7.69 7.84 1xlwA1 CYS 519 H 0.17 0.66 -0.13 -0.55 8.50 8.65 1xlwA1 CYS 519 HA 0.39 -0.03 0.39 -0.75 4.58 4.57 1xlwA1 CYS 519 HB2 0.12 0.18 0.05 -0.04 2.97 3.27 1xlwA1 CYS 519 HB3 0.15 -0.01 0.01 -0.04 2.97 3.08 1xlwA1 ARG 520 H 0.11 0.49 -0.13 -0.55 8.46 8.38 1xlwA1 ARG 520 HA 0.08 0.04 0.49 -0.75 4.34 4.19 1xlwA1 ARG 520 HB2 0.08 0.12 0.14 -0.04 1.90 2.20 1xlwA1 ARG 520 HB3 0.07 -0.03 -0.01 -0.04 1.80 1.78 1xlwA1 ARG 520 HG2 0.06 -0.02 0.03 -0.04 1.67 1.70 1xlwA1 ARG 520 HG3 0.06 0.15 0.06 -0.04 1.67 1.91 1xlwA1 ARG 520 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 1xlwA1 ARG 520 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.19 1xlwA1 PHE 521 H 0.03 0.39 -0.20 -0.55 8.34 8.01 1xlwA1 PHE 521 HA -0.12 -0.02 0.52 -0.75 4.62 4.26 1xlwA1 PHE 521 HB2 -1.08 0.00 0.13 -0.04 3.15 2.16 1xlwA1 PHE 521 HB3 -0.85 0.26 0.22 -0.04 3.06 2.65 1xlwA1 PHE 521 HD2 -1.26 0.01 -0.04 -0.04 7.28 5.96 1xlwA1 PHE 521 HE2 -1.23 -0.01 -0.10 -0.04 7.38 6.00 1xlwA1 PHE 521 HZ -0.27 -0.01 -0.25 -0.04 7.32 6.76 1xlwA1 TRP 522 H 0.12 0.38 -0.01 -0.55 7.97 7.92 1xlwA1 TRP 522 HA -0.13 0.00 0.44 -0.75 4.62 4.18 1xlwA1 TRP 522 HB2 0.14 -0.00 0.04 -0.04 3.23 3.37 1xlwA1 TRP 522 HB3 0.17 0.06 -0.05 -0.04 3.23 3.37 1xlwA1 TRP 522 HD1 0.27 -0.01 -0.20 -0.04 7.22 7.25 1xlwA1 TRP 522 HE1 0.55 -0.05 -0.04 -0.04 10.20 10.63 1xlwA1 TRP 522 HE3 -0.26 0.04 0.01 -0.04 7.59 7.35 1xlwA1 TRP 522 HZ2 -0.13 -0.05 0.02 -0.04 7.44 7.24 1xlwA1 TRP 522 HZ3 -2.55 0.03 -0.05 -0.04 7.13 4.53 1xlwA1 TRP 522 HH2 -0.79 -0.00 -0.04 -0.04 7.19 6.31 1xlwA1 THR 523 H 0.19 0.64 -0.10 -0.55 8.28 8.46 1xlwA1 THR 523 HA 0.14 0.09 0.45 -0.75 4.39 4.32 1xlwA1 THR 523 HB 0.11 0.05 0.08 -0.04 4.32 4.52 1xlwA1 THR 523 HG23 0.08 -0.02 -0.06 -0.04 1.22 1.18 1xlwA1 SER 524 H 0.06 0.43 -0.02 -0.55 8.46 8.38 1xlwA1 SER 524 HA 0.05 0.26 0.89 -0.75 4.49 4.93 1xlwA1 SER 524 HB2 0.06 0.07 0.08 -0.04 3.95 4.12 1xlwA1 SER 524 HB3 0.06 -0.05 0.02 -0.04 3.93 3.92 1xlwA1 PHE 525 H 0.00 0.32 0.10 -0.55 8.34 8.20 1xlwA1 PHE 525 HA -0.08 0.21 1.10 -0.75 4.62 5.09 1xlwA1 PHE 525 HB2 -0.08 -0.05 0.06 -0.04 3.15 3.04 1xlwA1 PHE 525 HB3 -0.38 0.08 0.25 -0.04 3.06 2.97 1xlwA1 PHE 525 HD2 -0.23 0.03 0.00 -0.04 7.28 7.04 1xlwA1 PHE 525 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.26 1xlwA1 PHE 525 HZ 0.11 -0.06 -0.09 -0.04 7.32 7.25 1xlwA1 PHE 526 H -0.47 0.70 0.22 -0.55 8.34 8.24 1xlwA1 PHE 526 HA -1.02 -0.10 0.24 -0.75 4.62 2.98 1xlwA1 PHE 526 HB2 -1.32 -0.05 0.04 -0.04 3.15 1.78 1xlwA1 PHE 526 HB3 -0.15 0.17 0.12 -0.04 3.06 3.15 1xlwA1 PHE 526 HD2 -0.09 0.04 -0.09 -0.04 7.28 7.11 1xlwA1 PHE 526 HE2 -0.04 0.01 -0.08 -0.04 7.38 7.22 1xlwA1 PHE 526 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.20 1xlwA1 PRO 527 HA -0.08 0.04 0.39 -0.51 4.44 4.27 1xlwA1 PRO 527 HB2 -0.02 -0.00 -0.10 -0.04 2.28 2.11 1xlwA1 PRO 527 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 1xlwA1 PRO 527 HG2 0.01 0.12 -0.16 -0.04 2.03 1.97 1xlwA1 PRO 527 HG3 0.09 0.09 0.01 -0.04 2.03 2.18 1xlwA1 PRO 527 HD2 -0.10 -0.05 -1.08 -0.04 3.68 2.41 1xlwA1 PRO 527 HD3 0.08 0.37 -0.17 -0.04 3.65 3.89 1xlwA1 LYS 528 H -0.38 0.48 -0.52 -0.55 8.42 7.45 1xlwA1 LYS 528 HA -0.12 0.07 0.61 -0.75 4.32 4.13 1xlwA1 LYS 528 HB2 -0.27 0.11 0.09 -0.04 1.87 1.76 1xlwA1 LYS 528 HB3 -0.06 -0.13 0.01 -0.04 1.79 1.57 1xlwA1 LYS 528 HG2 -0.03 -0.07 -0.01 -0.04 1.46 1.32 1xlwA1 LYS 528 HG3 -0.07 0.09 -0.05 -0.04 1.46 1.39 1xlwA1 LYS 528 HD2 0.17 -0.01 0.09 -0.04 1.69 1.90 1xlwA1 LYS 528 HD3 0.07 -0.12 0.02 -0.04 1.68 1.62 1xlwA1 LYS 528 HE2 0.04 -0.10 0.03 -0.04 2.99 2.91 1xlwA1 LYS 528 HE3 0.04 0.18 0.08 -0.04 2.99 3.25 1xlwA1 VAL 529 H -0.58 0.26 -0.12 -0.55 8.24 7.25 1xlwA1 VAL 529 HA -0.11 0.04 0.18 -0.75 4.13 3.48 1xlwA1 VAL 529 HB -0.09 -0.15 0.05 -0.04 2.12 1.88 1xlwA1 VAL 529 HG13 -0.57 0.02 -0.01 -0.04 0.97 0.38 1xlwA1 VAL 529 HG23 -0.71 0.05 0.08 -0.04 0.95 0.33