============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. PHE 9 1.000 -20.612 9.687 47.332 -99.200 -91.000 TRP 15 1.040 -15.249 19.923 53.622 -99.200 -91.000 TRP6 15 1.020 -13.071 19.688 52.730 -99.200 -91.000 HIS 16 0.900 -13.515 17.110 45.593 -99.200 -91.000 HIS 19 0.900 -14.860 24.135 52.144 -99.200 -91.000 HIS 27 0.900 -1.513 26.858 53.715 -99.200 -91.000 PHE 29 1.000 3.149 17.112 55.128 -99.200 -91.000 PHE 36 1.000 5.431 10.432 60.571 -99.200 -91.000 HIS 38 0.900 -2.623 15.707 64.737 -99.200 -91.000 PHE 39 1.000 -3.873 13.989 58.895 -99.200 -91.000 HIS 47 0.900 6.701 -12.856 64.439 -99.200 -91.000 HIS 49 0.900 7.926 -1.963 65.080 -99.200 -91.000 TYR 54 0.840 -3.321 8.173 57.336 -99.200 -91.000 HIS 65 0.900 -15.785 12.877 62.272 -99.200 -91.000 PHE 84 1.000 -12.198 -11.564 58.882 -99.200 -91.000 HIS 99 0.900 -10.317 -13.664 50.839 -99.200 -91.000 PHE 131 1.000 3.899 -33.593 45.972 -99.200 -91.000 TRP 140 1.040 7.360 -37.586 43.532 -99.200 -91.000 TRP6 140 1.020 5.179 -38.067 44.309 -99.200 -91.000 TYR 143 0.840 10.386 -41.726 32.878 -99.200 -91.000 TYR 173 0.840 13.171 -15.088 53.365 -99.200 -91.000 TRP 181 1.040 11.333 -24.292 35.370 -99.200 -91.000 TRP6 181 1.020 12.649 -23.241 33.710 -99.200 -91.000 PHE 182 1.000 5.323 -19.974 39.309 -99.200 -91.000 HIS 190 0.900 4.215 -18.519 29.769 -99.200 -91.000 PHE 205 1.000 5.640 -30.924 33.231 -99.200 -91.000 PHE 212 1.000 -7.432 -30.637 36.250 -99.200 -91.000 TRP 227 1.040 8.530 -32.332 26.471 -99.200 -91.000 TRP6 227 1.020 9.143 -32.528 28.749 -99.200 -91.000 PHE 228 1.000 6.291 -38.067 32.096 -99.200 -91.000 HIS 241 0.900 8.099 -37.783 36.207 -99.200 -91.000 PHE 242 1.000 2.196 -34.452 33.731 -99.200 -91.000 PHE 255 1.000 -4.010 -33.949 32.412 -99.200 -91.000 PHE 263 1.000 -1.045 -32.034 46.814 -99.200 -91.000 PHE 265 1.000 -8.438 -24.494 44.467 -99.200 -91.000 TRP 266 1.040 -12.799 -27.057 50.424 -99.200 -91.000 TRP6 266 1.020 -10.647 -26.616 51.297 -99.200 -91.000 TRP 268 1.040 -15.472 -22.361 51.358 -99.200 -91.000 TRP6 268 1.020 -13.283 -22.463 52.253 -99.200 -91.000 TYR 273 0.840 -9.746 -11.807 46.842 -99.200 -91.000 TRP 276 1.040 -3.698 -15.855 50.869 -99.200 -91.000 TRP6 276 1.020 -1.817 -14.900 51.936 -99.200 -91.000 HIS 286 0.900 11.639 -21.083 44.556 -99.200 -91.000 PHE 289 1.000 3.136 -26.624 54.563 -99.200 -91.000 PHE 292 1.000 1.737 -22.026 51.845 -99.200 -91.000 HIS 300 0.900 -4.992 -15.766 62.064 -99.200 -91.000 TRP 301 1.040 -0.042 -9.185 63.514 -99.200 -91.000 TRP6 301 1.020 -0.349 -6.986 62.704 -99.200 -91.000 HIS 305 0.900 -4.354 -3.231 61.866 -99.200 -91.000 PHE 306 1.000 -10.957 -5.566 57.345 -99.200 -91.000 TRP 325 1.040 -10.003 12.960 49.527 -99.200 -91.000 TRP6 325 1.020 -11.876 14.381 49.808 -99.200 -91.000 TYR 326 0.840 -6.287 10.864 46.895 -99.200 -91.000 PHE 330 1.000 -9.146 15.742 45.122 -99.200 -91.000 TYR 340 0.840 11.209 3.666 44.825 -99.200 -91.000 TYR 343 0.840 14.846 -10.767 45.812 -99.200 -91.000 HIS 345 0.900 9.898 -9.574 38.947 -99.200 -91.000 PHE 347 1.000 2.664 -5.847 46.423 -99.200 -91.000 TYR 350 0.840 -1.689 -11.305 44.021 -99.200 -91.000 PHE 351 1.000 -2.316 -6.748 46.086 -99.200 -91.000 TYR 362 0.840 -22.640 -2.720 34.209 -99.200 -91.000 HIS 372 0.900 -20.974 4.549 42.865 -99.200 -91.000 TRP 379 1.040 -0.828 3.105 36.701 -99.200 -91.000 TRP6 379 1.020 1.187 4.228 36.192 -99.200 -91.000 HIS 388 0.900 16.588 6.835 36.076 -99.200 -91.000 PHE 390 1.000 6.145 4.415 35.695 -99.200 -91.000 TYR 391 0.840 8.566 7.389 39.666 -99.200 -91.000 HIS 395 0.900 8.016 13.999 40.197 -99.200 -91.000 PHE 405 1.000 6.480 6.834 45.486 -99.200 -91.000 HIS 413 0.900 20.626 -10.523 47.732 -99.200 -91.000 HIS 420 0.900 24.747 -1.231 44.731 -99.200 -91.000 HIS 421 0.900 17.649 -1.097 51.222 -99.200 -91.000 PHE 428 1.000 9.730 4.687 50.228 -99.200 -91.000 HIS 464 0.900 9.366 24.094 28.660 -99.200 -91.000 PHE 467 1.000 9.850 19.219 38.772 -99.200 -91.000 PHE 478 1.000 8.023 -3.639 53.171 -99.200 -91.000 PHE 484 1.000 4.006 -12.066 60.585 -99.200 -91.000 TYR 493 0.840 -1.716 -2.572 48.974 -99.200 -91.000 HIS 495 0.900 -8.675 -8.371 54.915 -99.200 -91.000 PHE 498 1.000 -15.033 -7.084 53.039 -99.200 -91.000 TRP 504 1.040 -16.902 2.466 45.058 -99.200 -91.000 TRP6 504 1.020 -14.806 1.495 44.551 -99.200 -91.000 PHE 509 1.000 -15.014 -10.717 48.055 -99.200 -91.000 TRP 512 1.040 -21.572 -13.011 37.531 -99.200 -91.000 TRP6 512 1.020 -22.096 -15.271 37.082 -99.200 -91.000 HIS 537 0.900 -17.934 -13.956 13.945 -99.200 -91.000 PHE 547 1.000 -3.488 -9.172 7.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtbB1 ALA 1001 HA 0.04 -0.13 0.16 -0.75 4.34 3.65 1xtbB1 ALA 1001 HB3 0.08 0.04 -0.02 -0.04 1.41 1.47 1xtbB1 ALA 1002 H 0.05 0.10 0.07 -0.55 8.40 8.07 1xtbB1 ALA 1002 HA 0.03 0.08 0.35 -0.75 4.34 4.04 1xtbB1 ALA 1002 HB3 0.02 0.02 0.09 -0.04 1.41 1.51 1xtbB1 LEU 1003 H 0.02 0.14 -0.12 -0.55 8.37 7.86 1xtbB1 LEU 1003 HA -0.15 0.06 0.39 -0.75 4.35 3.90 1xtbB1 LEU 1003 HB2 -0.22 0.22 0.14 -0.04 1.64 1.74 1xtbB1 LEU 1003 HB3 -0.54 -0.07 0.05 -0.04 1.64 1.03 1xtbB1 LEU 1003 HG -1.56 -0.01 -0.26 -0.04 1.64 -0.23 1xtbB1 LEU 1003 HD13 -0.31 0.01 0.03 -0.04 0.93 0.62 1xtbB1 LEU 1003 HD23 -0.58 0.01 -0.11 -0.04 0.89 0.17 1xtbB1 THR 1004 H -0.02 0.11 -0.23 -0.55 8.28 7.59 1xtbB1 THR 1004 HA 0.13 0.05 0.33 -0.75 4.39 4.15 1xtbB1 THR 1004 HB 0.15 0.00 0.06 -0.04 4.32 4.50 1xtbB1 THR 1004 HG23 0.19 -0.01 -0.05 -0.04 1.22 1.31 1xtbB1 ARG 1005 H 0.04 0.32 -0.46 -0.55 8.46 7.81 1xtbB1 ARG 1005 HA 0.07 0.09 0.64 -0.75 4.34 4.39 1xtbB1 ARG 1005 HB2 0.04 0.10 0.07 -0.04 1.90 2.07 1xtbB1 ARG 1005 HB3 0.04 -0.10 0.06 -0.04 1.80 1.76 1xtbB1 ARG 1005 HG2 0.05 -0.04 -0.04 -0.04 1.67 1.60 1xtbB1 ARG 1005 HG3 0.04 0.23 -0.05 -0.04 1.67 1.85 1xtbB1 ARG 1005 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 1xtbB1 ARG 1005 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 1xtbB1 ASN 1006 H 0.06 0.42 -0.13 -0.55 8.53 8.33 1xtbB1 ASN 1006 HA 0.05 0.07 0.50 -0.75 4.76 4.63 1xtbB1 ASN 1006 HB2 0.02 0.13 0.17 -0.04 2.88 3.16 1xtbB1 ASN 1006 HB3 0.12 0.02 0.21 -0.04 2.79 3.11 1xtbB1 ASN 1006 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1xtbB1 ASN 1006 HD22 0.01 0.11 0.01 -0.04 7.74 7.83 1xtbB1 PRO 1007 HA 0.06 0.13 0.53 -0.51 4.44 4.65 1xtbB1 PRO 1007 HB2 0.03 -0.00 0.04 -0.04 2.28 2.30 1xtbB1 PRO 1007 HB3 0.03 0.09 0.14 -0.04 2.02 2.25 1xtbB1 PRO 1007 HG2 0.02 -0.06 0.14 -0.04 2.03 2.09 1xtbB1 PRO 1007 HG3 0.02 0.07 0.12 -0.04 2.03 2.20 1xtbB1 PRO 1007 HD2 0.03 0.07 0.29 -0.04 3.68 4.04 1xtbB1 PRO 1007 HD3 0.04 0.28 0.28 -0.04 3.65 4.21 1xtbB1 GLN 1008 H 0.05 0.18 -0.07 -0.55 8.47 8.09 1xtbB1 GLN 1008 HA 0.01 0.08 0.47 -0.75 4.36 4.16 1xtbB1 GLN 1008 HB2 0.03 0.02 0.04 -0.04 2.15 2.20 1xtbB1 GLN 1008 HB3 -0.01 0.04 -0.08 -0.04 2.02 1.93 1xtbB1 GLN 1008 HG2 -0.04 0.13 -0.16 -0.04 2.40 2.29 1xtbB1 GLN 1008 HG3 -0.04 -0.00 -0.03 -0.04 2.39 2.27 1xtbB1 GLN 1008 HE21 0.00 0.03 -0.03 -0.04 6.97 6.94 1xtbB1 GLN 1008 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.59 1xtbB1 PHE 1009 H 0.19 0.14 -0.38 -0.55 8.34 7.73 1xtbB1 PHE 1009 HA 0.02 0.04 0.43 -0.75 4.62 4.36 1xtbB1 PHE 1009 HB2 -0.00 -0.06 0.07 -0.04 3.15 3.12 1xtbB1 PHE 1009 HB3 0.02 0.30 0.12 -0.04 3.06 3.45 1xtbB1 PHE 1009 HD2 0.03 0.04 -0.08 -0.04 7.28 7.23 1xtbB1 PHE 1009 HE2 0.06 0.01 -0.08 -0.04 7.38 7.33 1xtbB1 PHE 1009 HZ 0.05 0.09 -0.02 -0.04 7.32 7.40 1xtbB1 GLN 1010 H 0.12 0.45 -0.11 -0.55 8.47 8.37 1xtbB1 GLN 1010 HA -0.14 0.07 0.41 -0.75 4.36 3.94 1xtbB1 GLN 1010 HB2 0.05 0.02 0.14 -0.04 2.15 2.32 1xtbB1 GLN 1010 HB3 0.02 -0.05 0.01 -0.04 2.02 1.96 1xtbB1 GLN 1010 HG2 0.16 0.23 0.00 -0.04 2.40 2.75 1xtbB1 GLN 1010 HG3 0.08 -0.03 0.00 -0.04 2.39 2.40 1xtbB1 GLN 1010 HE21 0.20 -0.10 0.05 -0.04 6.97 7.09 1xtbB1 GLN 1010 HE22 0.28 0.51 0.16 -0.04 7.69 8.59 1xtbB1 LYS 1011 H 0.01 0.48 -0.25 -0.55 8.42 8.11 1xtbB1 LYS 1011 HA 0.04 0.02 0.41 -0.75 4.32 4.04 1xtbB1 LYS 1011 HB2 0.03 0.06 0.13 -0.04 1.87 2.04 1xtbB1 LYS 1011 HB3 0.01 0.10 0.15 -0.04 1.79 2.01 1xtbB1 LYS 1011 HG2 0.06 -0.03 -0.21 -0.04 1.46 1.25 1xtbB1 LYS 1011 HG3 0.07 -0.02 0.03 -0.04 1.46 1.49 1xtbB1 LYS 1011 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 1xtbB1 LYS 1011 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1xtbB1 LYS 1011 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1xtbB1 LYS 1011 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.99 1xtbB1 LEU 1012 H -0.03 0.48 -0.23 -0.55 8.37 8.05 1xtbB1 LEU 1012 HA 0.08 -0.05 0.39 -0.75 4.35 4.01 1xtbB1 LEU 1012 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 1xtbB1 LEU 1012 HB3 -0.09 0.19 0.17 -0.04 1.64 1.87 1xtbB1 LEU 1012 HG 0.37 0.01 -0.19 -0.04 1.64 1.78 1xtbB1 LEU 1012 HD13 -0.15 -0.04 -0.04 -0.04 0.93 0.66 1xtbB1 LEU 1012 HD23 0.20 0.00 -0.09 -0.04 0.89 0.96 1xtbB1 GLN 1013 H -0.24 0.67 -0.11 -0.55 8.47 8.24 1xtbB1 GLN 1013 HA -0.05 0.02 0.43 -0.75 4.36 4.01 1xtbB1 GLN 1013 HB2 -0.65 0.04 0.10 -0.04 2.15 1.60 1xtbB1 GLN 1013 HB3 -0.26 0.08 0.20 -0.04 2.02 2.00 1xtbB1 GLN 1013 HG2 -0.06 -0.04 -0.18 -0.04 2.40 2.07 1xtbB1 GLN 1013 HG3 -0.10 0.03 0.07 -0.04 2.39 2.34 1xtbB1 GLN 1013 HE21 0.18 -0.02 0.01 -0.04 6.97 7.10 1xtbB1 GLN 1013 HE22 -0.14 0.05 0.02 -0.04 7.69 7.58 1xtbB1 GLN 1014 H 0.00 0.68 -0.10 -0.55 8.47 8.52 1xtbB1 GLN 1014 HA -0.01 0.02 0.44 -0.75 4.36 4.06 1xtbB1 GLN 1014 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 1xtbB1 GLN 1014 HB3 0.06 0.06 0.15 -0.04 2.02 2.25 1xtbB1 GLN 1014 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 1xtbB1 GLN 1014 HG3 -0.02 -0.03 -0.14 -0.04 2.39 2.16 1xtbB1 GLN 1014 HE21 -0.04 0.00 0.01 -0.04 6.97 6.90 1xtbB1 GLN 1014 HE22 -0.05 -0.02 -0.00 -0.04 7.69 7.58 1xtbB1 TRP 1015 H 0.28 0.59 -0.15 -0.55 7.97 8.15 1xtbB1 TRP 1015 HA -0.07 -0.00 0.42 -0.75 4.62 4.21 1xtbB1 TRP 1015 HB2 0.06 0.07 0.13 -0.04 3.23 3.45 1xtbB1 TRP 1015 HB3 0.14 0.14 0.16 -0.04 3.23 3.63 1xtbB1 TRP 1015 HD1 0.14 0.01 -0.01 -0.04 7.22 7.32 1xtbB1 TRP 1015 HE1 0.16 -0.03 -0.05 -0.04 10.20 10.25 1xtbB1 TRP 1015 HE3 0.44 0.13 -0.38 -0.04 7.59 7.74 1xtbB1 TRP 1015 HZ2 0.09 -0.03 -0.07 -0.04 7.44 7.39 1xtbB1 TRP 1015 HZ3 0.53 0.10 -0.13 -0.04 7.13 7.59 1xtbB1 TRP 1015 HH2 0.20 0.03 -0.12 -0.04 7.19 7.26 1xtbB1 HIS 1016 H 0.49 0.61 -0.09 -0.55 8.41 8.88 1xtbB1 HIS 1016 HA 0.39 -0.08 0.45 -0.75 4.63 4.64 1xtbB1 HIS 1016 HB2 0.18 -0.01 0.13 -0.04 3.26 3.52 1xtbB1 HIS 1016 HB3 -0.03 0.20 0.21 -0.04 3.20 3.53 1xtbB1 HIS 1016 HD2 -0.89 -0.04 0.03 -0.04 6.97 6.03 1xtbB1 HIS 1016 HE1 -0.59 0.07 -0.04 -0.04 7.75 7.15 1xtbB1 ARG 1017 H -0.00 0.54 -0.12 -0.55 8.46 8.33 1xtbB1 ARG 1017 HA -0.21 0.04 0.45 -0.75 4.34 3.87 1xtbB1 ARG 1017 HB2 -0.09 0.08 0.13 -0.04 1.90 1.97 1xtbB1 ARG 1017 HB3 -0.09 -0.06 0.09 -0.04 1.80 1.70 1xtbB1 ARG 1017 HG2 0.01 -0.01 0.08 -0.04 1.67 1.71 1xtbB1 ARG 1017 HG3 -0.01 0.21 0.07 -0.04 1.67 1.90 1xtbB1 ARG 1017 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.12 1xtbB1 ARG 1017 HD3 -0.03 -0.03 0.04 -0.04 3.22 3.16 1xtbB1 GLU 1018 H -0.35 0.32 -0.39 -0.55 8.60 7.64 1xtbB1 GLU 1018 HA -0.31 0.13 0.76 -0.75 4.29 4.11 1xtbB1 GLU 1018 HB2 -0.91 0.07 0.16 -0.04 2.09 1.37 1xtbB1 GLU 1018 HB3 -0.78 -0.09 0.05 -0.04 1.99 1.13 1xtbB1 GLU 1018 HG2 -0.21 -0.04 -0.01 -0.04 2.34 2.04 1xtbB1 GLU 1018 HG3 -0.22 0.17 0.03 -0.04 2.34 2.28 1xtbB1 HIS 1019 H -0.71 0.47 0.14 -0.55 8.41 7.77 1xtbB1 HIS 1019 HA -0.34 0.21 0.96 -0.75 4.63 4.70 1xtbB1 HIS 1019 HB2 -2.00 0.00 -0.04 -0.04 3.26 1.19 1xtbB1 HIS 1019 HB3 -0.55 -0.07 0.08 -0.04 3.20 2.62 1xtbB1 HIS 1019 HD2 -0.29 0.21 -0.12 -0.04 6.97 6.73 1xtbB1 HIS 1019 HE1 -0.22 -0.04 -0.04 -0.04 7.75 7.41 1xtbB1 GLY 1020 H -0.40 0.53 0.23 -0.55 8.43 8.24 1xtbB1 GLY 1020 HA2 0.20 -0.04 0.42 -0.51 4.01 4.07 1xtbB1 GLY 1020 HA3 -0.72 0.19 0.44 -0.51 4.01 3.41 1xtbB1 SER 1021 H -0.19 0.18 -0.15 -0.55 8.46 7.75 1xtbB1 SER 1021 HA 0.10 0.13 0.42 -0.75 4.49 4.39 1xtbB1 SER 1021 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 1xtbB1 SER 1021 HB3 -0.05 0.01 0.08 -0.04 3.93 3.93 1xtbB1 GLU 1022 H 0.02 0.44 -0.59 -0.55 8.60 7.92 1xtbB1 GLU 1022 HA 0.03 0.09 0.57 -0.75 4.29 4.23 1xtbB1 GLU 1022 HB2 0.03 0.06 0.04 -0.04 2.09 2.18 1xtbB1 GLU 1022 HB3 0.01 -0.10 0.07 -0.04 1.99 1.94 1xtbB1 GLU 1022 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.20 1xtbB1 GLU 1022 HG3 -0.04 -0.02 -0.05 -0.04 2.34 2.19 1xtbB1 LEU 1023 H 0.20 0.39 -0.08 -0.55 8.37 8.34 1xtbB1 LEU 1023 HA 0.21 -0.09 0.39 -0.75 4.35 4.11 1xtbB1 LEU 1023 HB2 0.37 0.19 0.16 -0.04 1.64 2.32 1xtbB1 LEU 1023 HB3 0.29 -0.11 -0.09 -0.04 1.64 1.70 1xtbB1 LEU 1023 HG 0.42 0.09 0.01 -0.04 1.64 2.13 1xtbB1 LEU 1023 HD13 0.76 0.01 -0.08 -0.04 0.93 1.58 1xtbB1 LEU 1023 HD23 0.36 -0.04 -0.15 -0.04 0.89 1.01 1xtbB1 ASN 1024 H 0.19 0.12 0.15 -0.55 8.53 8.45 1xtbB1 ASN 1024 HA 0.14 0.26 0.88 -0.75 4.76 5.28 1xtbB1 ASN 1024 HB2 0.09 0.22 -0.07 -0.04 2.88 3.09 1xtbB1 ASN 1024 HB3 0.15 -0.09 0.19 -0.04 2.79 3.00 1xtbB1 ASN 1024 HD21 0.08 0.06 0.04 -0.04 7.03 7.17 1xtbB1 ASN 1024 HD22 0.08 0.15 0.04 -0.04 7.74 7.97 1xtbB1 LEU 1025 H 0.14 0.32 0.07 -0.55 8.37 8.36 1xtbB1 LEU 1025 HA 0.18 0.06 0.32 -0.75 4.35 4.16 1xtbB1 LEU 1025 HB2 0.13 0.07 0.15 -0.04 1.64 1.95 1xtbB1 LEU 1025 HB3 0.24 -0.01 -0.06 -0.04 1.64 1.77 1xtbB1 LEU 1025 HG 0.13 0.04 -0.10 -0.04 1.64 1.67 1xtbB1 LEU 1025 HD13 0.09 -0.01 -0.30 -0.04 0.93 0.67 1xtbB1 LEU 1025 HD23 0.18 -0.06 -0.39 -0.04 0.89 0.58 1xtbB1 ARG 1026 H 0.14 0.24 -0.08 -0.55 8.46 8.21 1xtbB1 ARG 1026 HA 0.14 0.03 0.36 -0.75 4.34 4.12 1xtbB1 ARG 1026 HB2 0.08 0.21 0.15 -0.04 1.90 2.30 1xtbB1 ARG 1026 HB3 0.11 -0.03 0.06 -0.04 1.80 1.90 1xtbB1 ARG 1026 HG2 0.09 -0.05 -0.10 -0.04 1.67 1.56 1xtbB1 ARG 1026 HG3 0.05 -0.05 0.07 -0.04 1.67 1.70 1xtbB1 ARG 1026 HD2 0.04 0.31 0.13 -0.04 3.22 3.67 1xtbB1 ARG 1026 HD3 0.06 -0.04 0.02 -0.04 3.22 3.22 1xtbB1 HIS 1027 H 0.22 0.18 -0.27 -0.55 8.41 8.00 1xtbB1 HIS 1027 HA 0.07 0.03 0.45 -0.75 4.63 4.43 1xtbB1 HIS 1027 HB2 0.06 -0.02 0.11 -0.04 3.26 3.38 1xtbB1 HIS 1027 HB3 0.07 0.16 0.19 -0.04 3.20 3.59 1xtbB1 HIS 1027 HD2 0.06 0.01 -0.05 -0.04 6.97 6.94 1xtbB1 HIS 1027 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1xtbB1 LEU 1028 H 0.13 0.57 -0.02 -0.55 8.37 8.51 1xtbB1 LEU 1028 HA -0.13 -0.01 0.39 -0.75 4.35 3.85 1xtbB1 LEU 1028 HB2 -0.01 0.14 0.16 -0.04 1.64 1.90 1xtbB1 LEU 1028 HB3 -0.15 -0.03 0.03 -0.04 1.64 1.45 1xtbB1 LEU 1028 HG 0.12 0.08 -0.05 -0.04 1.64 1.75 1xtbB1 LEU 1028 HD13 0.05 0.02 -0.08 -0.04 0.93 0.87 1xtbB1 LEU 1028 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1xtbB1 PHE 1029 H 0.23 0.61 -0.10 -0.55 8.34 8.53 1xtbB1 PHE 1029 HA 0.01 0.04 0.52 -0.75 4.62 4.44 1xtbB1 PHE 1029 HB2 0.01 0.11 0.11 -0.04 3.15 3.35 1xtbB1 PHE 1029 HB3 0.01 -0.04 -0.04 -0.04 3.06 2.94 1xtbB1 PHE 1029 HD2 0.03 0.10 -0.02 -0.04 7.28 7.34 1xtbB1 PHE 1029 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.27 1xtbB1 PHE 1029 HZ 0.05 -0.13 -0.40 -0.04 7.32 6.80 1xtbB1 ASP 1030 H 0.11 0.53 -0.13 -0.55 8.40 8.37 1xtbB1 ASP 1030 HA 0.06 -0.01 0.40 -0.75 4.63 4.33 1xtbB1 ASP 1030 HB2 0.05 0.09 0.19 -0.04 2.71 3.01 1xtbB1 ASP 1030 HB3 0.05 -0.08 0.05 -0.04 2.70 2.68 1xtbB1 THR 1031 H -0.10 0.40 -0.41 -0.55 8.28 7.62 1xtbB1 THR 1031 HA -0.04 0.17 0.94 -0.75 4.39 4.70 1xtbB1 THR 1031 HB -0.10 -0.09 0.18 -0.04 4.32 4.27 1xtbB1 THR 1031 HG23 -0.21 0.00 -0.04 -0.04 1.22 0.94 1xtbB1 ASP 1032 H -0.03 0.41 -0.35 -0.55 8.40 7.88 1xtbB1 ASP 1032 HA -0.03 0.07 0.81 -0.75 4.63 4.72 1xtbB1 ASP 1032 HB2 -0.04 0.08 -0.10 -0.04 2.71 2.61 1xtbB1 ASP 1032 HB3 -0.09 0.20 0.21 -0.04 2.70 2.98 1xtbB1 LYS 1033 H -0.02 0.22 0.05 -0.55 8.42 8.11 1xtbB1 LYS 1033 HA 0.02 0.15 0.43 -0.75 4.32 4.17 1xtbB1 LYS 1033 HB2 0.00 0.08 0.11 -0.04 1.87 2.02 1xtbB1 LYS 1033 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.85 1xtbB1 LYS 1033 HG2 -0.02 -0.02 -0.27 -0.04 1.46 1.10 1xtbB1 LYS 1033 HG3 0.00 0.00 0.08 -0.04 1.46 1.50 1xtbB1 LYS 1033 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1xtbB1 LYS 1033 HD3 -0.00 0.03 0.02 -0.04 1.68 1.68 1xtbB1 LYS 1033 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 1xtbB1 LYS 1033 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1xtbB1 GLU 1034 H -0.11 0.08 -0.47 -0.55 8.60 7.55 1xtbB1 GLU 1034 HA -0.15 0.17 0.74 -0.75 4.29 4.30 1xtbB1 GLU 1034 HB2 -0.47 0.04 0.00 -0.04 2.09 1.62 1xtbB1 GLU 1034 HB3 -0.91 -0.01 0.12 -0.04 1.99 1.15 1xtbB1 GLU 1034 HG2 -0.12 -0.06 -0.11 -0.04 2.34 2.01 1xtbB1 GLU 1034 HG3 -0.14 0.04 -0.01 -0.04 2.34 2.18 1xtbB1 ARG 1035 H -0.07 0.59 -0.23 -0.55 8.46 8.21 1xtbB1 ARG 1035 HA 0.05 0.03 0.31 -0.75 4.34 3.97 1xtbB1 ARG 1035 HB2 -0.24 0.23 0.17 -0.04 1.90 2.01 1xtbB1 ARG 1035 HB3 -0.26 -0.05 0.09 -0.04 1.80 1.53 1xtbB1 ARG 1035 HG2 -0.19 -0.06 -0.13 -0.04 1.67 1.26 1xtbB1 ARG 1035 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 1xtbB1 ARG 1035 HD2 -0.77 0.00 -0.19 -0.04 3.22 2.23 1xtbB1 ARG 1035 HD3 -3.13 -0.05 -0.08 -0.04 3.22 -0.07 1xtbB1 PHE 1036 H 0.24 0.19 -0.12 -0.55 8.34 8.10 1xtbB1 PHE 1036 HA 0.10 0.04 0.31 -0.75 4.62 4.32 1xtbB1 PHE 1036 HB2 0.14 0.03 0.05 -0.04 3.15 3.33 1xtbB1 PHE 1036 HB3 0.04 0.01 0.04 -0.04 3.06 3.11 1xtbB1 PHE 1036 HD2 0.05 -0.01 -0.09 -0.04 7.28 7.19 1xtbB1 PHE 1036 HE2 0.04 -0.01 -0.07 -0.04 7.38 7.29 1xtbB1 PHE 1036 HZ 0.04 -0.02 -0.10 -0.04 7.32 7.20 1xtbB1 ASN 1037 H 0.02 0.10 -0.28 -0.55 8.53 7.82 1xtbB1 ASN 1037 HA -0.26 0.04 0.38 -0.75 4.76 4.17 1xtbB1 ASN 1037 HB2 -0.14 0.08 0.09 -0.04 2.88 2.86 1xtbB1 ASN 1037 HB3 -0.04 0.01 0.02 -0.04 2.79 2.74 1xtbB1 ASN 1037 HD21 0.05 0.01 0.02 -0.04 7.03 7.06 1xtbB1 ASN 1037 HD22 -0.04 -0.00 0.04 -0.04 7.74 7.69 1xtbB1 HIS 1038 H -0.21 0.50 -0.18 -0.55 8.41 7.98 1xtbB1 HIS 1038 HA -0.37 0.06 0.57 -0.75 4.63 4.14 1xtbB1 HIS 1038 HB2 -0.57 0.09 0.07 -0.04 3.26 2.81 1xtbB1 HIS 1038 HB3 -1.05 -0.08 0.04 -0.04 3.20 2.06 1xtbB1 HIS 1038 HD2 -0.18 0.01 -0.17 -0.04 6.97 6.59 1xtbB1 HIS 1038 HE1 -0.08 -0.03 -0.01 -0.04 7.75 7.58 1xtbB1 PHE 1039 H -0.23 0.37 -0.30 -0.55 8.34 7.63 1xtbB1 PHE 1039 HA -0.54 0.21 0.89 -0.75 4.62 4.44 1xtbB1 PHE 1039 HB2 -0.32 -0.04 0.08 -0.04 3.15 2.83 1xtbB1 PHE 1039 HB3 -0.75 -0.03 -0.09 -0.04 3.06 2.15 1xtbB1 PHE 1039 HD2 -0.01 0.08 -0.03 -0.04 7.28 7.28 1xtbB1 PHE 1039 HE2 -0.03 -0.06 -0.16 -0.04 7.38 7.09 1xtbB1 PHE 1039 HZ -0.03 -0.28 -0.15 -0.04 7.32 6.83 1xtbB1 SER 1040 H -0.32 0.41 -0.08 -0.55 8.46 7.92 1xtbB1 SER 1040 HA -0.19 0.10 0.98 -0.75 4.49 4.63 1xtbB1 SER 1040 HB2 -0.36 -0.10 -0.02 -0.04 3.95 3.43 1xtbB1 SER 1040 HB3 -0.71 -0.06 -0.01 -0.04 3.93 3.11 1xtbB1 LEU 1041 H 0.11 0.58 0.27 -0.55 8.37 8.78 1xtbB1 LEU 1041 HA 0.07 0.18 0.94 -0.75 4.35 4.79 1xtbB1 LEU 1041 HB2 0.24 0.06 -0.14 -0.04 1.64 1.76 1xtbB1 LEU 1041 HB3 0.18 -0.09 0.15 -0.04 1.64 1.84 1xtbB1 LEU 1041 HG 0.15 -0.05 -0.17 -0.04 1.64 1.53 1xtbB1 LEU 1041 HD13 0.12 0.02 0.09 -0.04 0.93 1.12 1xtbB1 LEU 1041 HD23 0.18 0.03 -0.12 -0.04 0.89 0.94 1xtbB1 THR 1042 H 0.08 0.25 0.15 -0.55 8.28 8.22 1xtbB1 THR 1042 HA 0.12 0.20 1.09 -0.75 4.39 5.05 1xtbB1 THR 1042 HB 0.10 0.03 0.13 -0.04 4.32 4.54 1xtbB1 THR 1042 HG23 0.20 -0.02 -0.20 -0.04 1.22 1.15 1xtbB1 LEU 1043 H 0.10 0.73 0.34 -0.55 8.37 9.00 1xtbB1 LEU 1043 HA 0.15 0.21 1.02 -0.75 4.35 4.97 1xtbB1 LEU 1043 HB2 0.02 -0.07 0.20 -0.04 1.64 1.75 1xtbB1 LEU 1043 HB3 0.27 0.02 -0.02 -0.04 1.64 1.87 1xtbB1 LEU 1043 HG 0.08 0.05 -0.13 -0.04 1.64 1.60 1xtbB1 LEU 1043 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 1xtbB1 LEU 1043 HD23 0.20 0.05 -0.12 -0.04 0.89 0.99 1xtbB1 ASN 1044 H 0.05 0.30 0.14 -0.55 8.53 8.46 1xtbB1 ASN 1044 HA -0.72 0.07 0.88 -0.75 4.76 4.23 1xtbB1 ASN 1044 HB2 -0.25 0.04 0.03 -0.04 2.88 2.66 1xtbB1 ASN 1044 HB3 -0.07 0.08 0.20 -0.04 2.79 2.96 1xtbB1 ASN 1044 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.96 1xtbB1 ASN 1044 HD22 -0.00 0.06 -0.00 -0.04 7.74 7.76 1xtbB1 THR 1045 H -0.44 0.54 0.23 -0.55 8.28 8.06 1xtbB1 THR 1045 HA -0.74 0.22 0.62 -0.75 4.39 3.74 1xtbB1 THR 1045 HB -0.88 0.04 0.09 -0.04 4.32 3.53 1xtbB1 THR 1045 HG23 -1.17 0.03 -0.09 -0.04 1.22 -0.05 1xtbB1 ASN 1046 H -0.30 0.05 -0.25 -0.55 8.53 7.48 1xtbB1 ASN 1046 HA -0.24 0.02 0.26 -0.75 4.76 4.05 1xtbB1 ASN 1046 HB2 -0.31 0.44 0.23 -0.04 2.88 3.20 1xtbB1 ASN 1046 HB3 -0.44 -0.02 0.16 -0.04 2.79 2.45 1xtbB1 ASN 1046 HD21 0.03 -0.00 -0.06 -0.04 7.03 6.96 1xtbB1 ASN 1046 HD22 0.03 0.05 -0.08 -0.04 7.74 7.70 1xtbB1 HIS 1047 H -0.35 -0.01 -0.68 -0.55 8.41 6.82 1xtbB1 HIS 1047 HA -0.23 0.21 0.68 -0.75 4.63 4.54 1xtbB1 HIS 1047 HB2 -1.13 -0.00 -0.07 -0.04 3.26 2.02 1xtbB1 HIS 1047 HB3 -0.59 -0.07 0.14 -0.04 3.20 2.64 1xtbB1 HIS 1047 HD2 -0.78 0.11 -0.07 -0.04 6.97 6.18 1xtbB1 HIS 1047 HE1 -0.14 -0.01 -0.02 -0.04 7.75 7.54 1xtbB1 GLY 1048 H -0.13 0.03 -0.09 -0.55 8.43 7.70 1xtbB1 GLY 1048 HA2 0.07 0.04 0.37 -0.51 4.01 3.98 1xtbB1 GLY 1048 HA3 0.04 0.22 0.86 -0.51 4.01 4.62 1xtbB1 HIS 1049 H 0.21 0.10 0.27 -0.55 8.41 8.44 1xtbB1 HIS 1049 HA -0.04 0.33 1.18 -0.75 4.63 5.35 1xtbB1 HIS 1049 HB2 0.02 -0.05 0.13 -0.04 3.26 3.32 1xtbB1 HIS 1049 HB3 0.03 0.08 -0.02 -0.04 3.20 3.24 1xtbB1 HIS 1049 HD2 -0.02 -0.12 -0.09 -0.04 6.97 6.69 1xtbB1 HIS 1049 HE1 0.02 0.06 -0.06 -0.04 7.75 7.73 1xtbB1 ILE 1050 H 0.05 0.65 0.37 -0.55 8.25 8.77 1xtbB1 ILE 1050 HA 0.18 0.25 1.12 -0.75 4.18 4.97 1xtbB1 ILE 1050 HB 0.02 -0.03 0.15 -0.04 1.89 1.99 1xtbB1 ILE 1050 HG12 0.10 0.01 -0.11 -0.04 1.49 1.45 1xtbB1 ILE 1050 HG13 -0.02 -0.08 -0.41 -0.04 1.21 0.66 1xtbB1 ILE 1050 HG23 0.12 0.00 -0.24 -0.04 0.93 0.78 1xtbB1 ILE 1050 HD13 -0.08 0.00 -0.11 -0.04 0.88 0.65 1xtbB1 LEU 1051 H 0.15 0.95 0.38 -0.55 8.37 9.31 1xtbB1 LEU 1051 HA 0.14 0.23 1.10 -0.75 4.35 5.07 1xtbB1 LEU 1051 HB2 0.15 -0.04 0.02 -0.04 1.64 1.73 1xtbB1 LEU 1051 HB3 0.14 -0.00 0.22 -0.04 1.64 1.96 1xtbB1 LEU 1051 HG 0.21 -0.02 -0.28 -0.04 1.64 1.50 1xtbB1 LEU 1051 HD13 0.16 0.04 -0.18 -0.04 0.93 0.90 1xtbB1 LEU 1051 HD23 0.26 -0.00 -0.06 -0.04 0.89 1.04 1xtbB1 LEU 1052 H 0.15 0.86 0.35 -0.55 8.37 9.18 1xtbB1 LEU 1052 HA 0.19 0.19 0.96 -0.75 4.35 4.94 1xtbB1 LEU 1052 HB2 0.13 -0.03 0.00 -0.04 1.64 1.69 1xtbB1 LEU 1052 HB3 0.17 0.02 0.23 -0.04 1.64 2.03 1xtbB1 LEU 1052 HG 0.37 -0.04 -0.25 -0.04 1.64 1.67 1xtbB1 LEU 1052 HD13 0.18 0.02 -0.18 -0.04 0.93 0.91 1xtbB1 LEU 1052 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.81 1xtbB1 ASP 1053 H 0.22 0.78 0.25 -0.55 8.40 9.09 1xtbB1 ASP 1053 HA 0.09 0.12 0.97 -0.75 4.63 5.06 1xtbB1 ASP 1053 HB2 0.34 -0.01 0.07 -0.04 2.71 3.07 1xtbB1 ASP 1053 HB3 0.23 0.04 0.30 -0.04 2.70 3.22 1xtbB1 TYR 1054 H -0.10 0.58 0.28 -0.55 8.29 8.50 1xtbB1 TYR 1054 HA 0.14 0.18 0.94 -0.75 4.56 5.07 1xtbB1 TYR 1054 HB2 0.12 -0.01 0.09 -0.04 3.06 3.22 1xtbB1 TYR 1054 HB3 0.12 -0.06 -0.13 -0.04 2.98 2.86 1xtbB1 TYR 1054 HD2 0.09 -0.03 -0.11 -0.04 7.15 7.06 1xtbB1 TYR 1054 HE2 0.20 -0.02 -0.20 -0.04 6.85 6.79 1xtbB1 SER 1055 H 0.07 0.04 -0.10 -0.55 8.46 7.92 1xtbB1 SER 1055 HA -0.09 0.12 0.51 -0.75 4.49 4.28 1xtbB1 SER 1055 HB2 0.15 -0.03 -0.12 -0.04 3.95 3.91 1xtbB1 SER 1055 HB3 0.11 0.09 0.00 -0.04 3.93 4.09 1xtbB1 LYS 1056 H 0.19 0.10 -0.25 -0.55 8.42 7.91 1xtbB1 LYS 1056 HA 0.39 0.14 0.58 -0.75 4.32 4.67 1xtbB1 LYS 1056 HB2 0.08 0.13 0.10 -0.04 1.87 2.14 1xtbB1 LYS 1056 HB3 0.06 0.02 0.20 -0.04 1.79 2.03 1xtbB1 LYS 1056 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.32 1xtbB1 LYS 1056 HG3 0.07 -0.09 -0.07 -0.04 1.46 1.34 1xtbB1 LYS 1056 HD2 -0.13 -0.02 -0.09 -0.04 1.69 1.41 1xtbB1 LYS 1056 HD3 -0.14 0.11 -0.06 -0.04 1.68 1.54 1xtbB1 LYS 1056 HE2 -0.23 -0.02 -0.36 -0.04 2.99 2.34 1xtbB1 LYS 1056 HE3 -0.28 -0.01 -0.10 -0.04 2.99 2.55 1xtbB1 ASN 1057 H 0.09 0.29 -0.81 -0.55 8.53 7.55 1xtbB1 ASN 1057 HA 0.24 0.10 0.82 -0.75 4.76 5.17 1xtbB1 ASN 1057 HB2 0.16 0.20 0.02 -0.04 2.88 3.22 1xtbB1 ASN 1057 HB3 0.27 -0.05 -0.09 -0.04 2.79 2.88 1xtbB1 ASN 1057 HD21 0.28 -0.08 -0.13 -0.04 7.03 7.05 1xtbB1 ASN 1057 HD22 0.32 0.44 0.06 -0.04 7.74 8.51 1xtbB1 LEU 1058 H 0.42 0.17 0.03 -0.55 8.37 8.44 1xtbB1 LEU 1058 HA 0.21 0.08 0.44 -0.75 4.35 4.33 1xtbB1 LEU 1058 HB2 0.42 -0.03 0.18 -0.04 1.64 2.18 1xtbB1 LEU 1058 HB3 0.44 0.05 0.14 -0.04 1.64 2.23 1xtbB1 LEU 1058 HG 0.14 -0.06 0.01 -0.04 1.64 1.69 1xtbB1 LEU 1058 HD13 -0.17 0.05 0.06 -0.04 0.93 0.84 1xtbB1 LEU 1058 HD23 0.16 0.05 -0.10 -0.04 0.89 0.96 1xtbB1 VAL 1059 H -0.03 0.69 0.03 -0.55 8.24 8.39 1xtbB1 VAL 1059 HA -0.05 0.15 0.82 -0.75 4.13 4.29 1xtbB1 VAL 1059 HB -0.32 -0.11 0.01 -0.04 2.12 1.66 1xtbB1 VAL 1059 HG13 -0.32 -0.01 -0.37 -0.04 0.97 0.23 1xtbB1 VAL 1059 HG23 -0.33 0.02 -0.22 -0.04 0.95 0.38 1xtbB1 THR 1060 H -0.22 0.08 0.21 -0.55 8.28 7.80 1xtbB1 THR 1060 HA -0.03 0.30 0.79 -0.75 4.39 4.70 1xtbB1 THR 1060 HB 0.06 -0.03 0.15 -0.04 4.32 4.46 1xtbB1 THR 1060 HG23 0.13 0.06 -0.18 -0.04 1.22 1.19 1xtbB1 GLU 1061 H 0.19 0.25 0.15 -0.55 8.60 8.64 1xtbB1 GLU 1061 HA 0.15 0.15 0.40 -0.75 4.29 4.23 1xtbB1 GLU 1061 HB2 0.01 -0.04 0.13 -0.04 2.09 2.15 1xtbB1 GLU 1061 HB3 -0.06 0.05 0.04 -0.04 1.99 1.98 1xtbB1 GLU 1061 HG2 0.17 -0.02 0.10 -0.04 2.34 2.55 1xtbB1 GLU 1061 HG3 -0.02 0.03 0.06 -0.04 2.34 2.38 1xtbB1 GLU 1062 H -0.03 0.10 -0.18 -0.55 8.60 7.94 1xtbB1 GLU 1062 HA -0.08 0.09 0.38 -0.75 4.29 3.93 1xtbB1 GLU 1062 HB2 -0.03 0.04 0.07 -0.04 2.09 2.13 1xtbB1 GLU 1062 HB3 -0.12 -0.03 0.04 -0.04 1.99 1.85 1xtbB1 GLU 1062 HG2 -0.56 0.02 -0.26 -0.04 2.34 1.51 1xtbB1 GLU 1062 HG3 -0.12 -0.00 0.01 -0.04 2.34 2.19 1xtbB1 VAL 1063 H -0.34 0.03 -0.25 -0.55 8.24 7.13 1xtbB1 VAL 1063 HA -0.78 0.10 0.45 -0.75 4.13 3.14 1xtbB1 VAL 1063 HB -0.50 -0.21 0.23 -0.04 2.12 1.60 1xtbB1 VAL 1063 HG13 -1.47 0.05 -0.08 -0.04 0.97 -0.57 1xtbB1 VAL 1063 HG23 -0.87 0.04 0.04 -0.04 0.95 0.12 1xtbB1 MET 1064 H -0.17 0.60 -0.05 -0.55 8.47 8.31 1xtbB1 MET 1064 HA -0.19 0.03 0.38 -0.75 4.52 3.98 1xtbB1 MET 1064 HB2 0.07 0.10 0.11 -0.04 2.15 2.39 1xtbB1 MET 1064 HB3 0.04 -0.01 0.01 -0.04 2.03 2.03 1xtbB1 MET 1064 HG2 0.13 0.07 -0.08 -0.04 2.63 2.70 1xtbB1 MET 1064 HG3 0.46 0.06 -0.06 -0.04 2.56 2.98 1xtbB1 MET 1064 HE3 -0.05 0.00 -0.04 -0.04 2.10 1.98 1xtbB1 HIS 1065 H -0.04 0.44 -0.32 -0.55 8.41 7.95 1xtbB1 HIS 1065 HA -0.10 0.01 0.45 -0.75 4.63 4.24 1xtbB1 HIS 1065 HB2 -0.10 0.05 0.10 -0.04 3.26 3.28 1xtbB1 HIS 1065 HB3 -0.14 0.13 0.16 -0.04 3.20 3.31 1xtbB1 HIS 1065 HD2 -0.07 0.02 -0.06 -0.04 6.97 6.81 1xtbB1 HIS 1065 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 1xtbB1 MET 1066 H -0.21 0.52 -0.05 -0.55 8.47 8.18 1xtbB1 MET 1066 HA -0.25 -0.00 0.44 -0.75 4.52 3.96 1xtbB1 MET 1066 HB2 -0.34 0.12 0.18 -0.04 2.15 2.07 1xtbB1 MET 1066 HB3 -0.17 -0.01 0.04 -0.04 2.03 1.84 1xtbB1 MET 1066 HG2 -0.14 -0.06 0.02 -0.04 2.63 2.42 1xtbB1 MET 1066 HG3 -0.26 0.21 0.10 -0.04 2.56 2.57 1xtbB1 MET 1066 HE3 -1.18 0.01 -0.10 -0.04 2.10 0.78 1xtbB1 LEU 1067 H -0.26 0.59 -0.18 -0.55 8.37 7.97 1xtbB1 LEU 1067 HA -0.11 0.04 0.40 -0.75 4.35 3.93 1xtbB1 LEU 1067 HB2 -0.20 0.09 0.14 -0.04 1.64 1.63 1xtbB1 LEU 1067 HB3 -0.14 -0.07 -0.05 -0.04 1.64 1.34 1xtbB1 LEU 1067 HG -0.46 0.14 0.02 -0.04 1.64 1.29 1xtbB1 LEU 1067 HD13 -0.43 -0.03 -0.19 -0.04 0.93 0.25 1xtbB1 LEU 1067 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1xtbB1 LEU 1068 H -0.14 0.65 -0.12 -0.55 8.37 8.20 1xtbB1 LEU 1068 HA -0.08 -0.01 0.41 -0.75 4.35 3.91 1xtbB1 LEU 1068 HB2 -0.09 0.13 0.16 -0.04 1.64 1.80 1xtbB1 LEU 1068 HB3 -0.07 -0.12 -0.00 -0.04 1.64 1.41 1xtbB1 LEU 1068 HG -0.07 0.15 0.05 -0.04 1.64 1.72 1xtbB1 LEU 1068 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1xtbB1 LEU 1068 HD23 -0.05 -0.04 -0.20 -0.04 0.89 0.56 1xtbB1 ASP 1069 H -0.23 0.63 -0.19 -0.55 8.40 8.06 1xtbB1 ASP 1069 HA -0.14 -0.02 0.45 -0.75 4.63 4.17 1xtbB1 ASP 1069 HB2 -0.22 0.16 0.18 -0.04 2.71 2.79 1xtbB1 ASP 1069 HB3 -0.14 -0.08 0.04 -0.04 2.70 2.47 1xtbB1 LEU 1070 H -0.10 0.53 -0.30 -0.55 8.37 7.95 1xtbB1 LEU 1070 HA -0.02 -0.06 0.43 -0.75 4.35 3.95 1xtbB1 LEU 1070 HB2 0.01 0.03 -0.02 -0.04 1.64 1.62 1xtbB1 LEU 1070 HB3 -0.03 0.22 0.16 -0.04 1.64 1.96 1xtbB1 LEU 1070 HG -0.01 -0.00 -0.26 -0.04 1.64 1.33 1xtbB1 LEU 1070 HD13 0.07 -0.04 -0.04 -0.04 0.93 0.89 1xtbB1 LEU 1070 HD23 0.17 0.01 -0.07 -0.04 0.89 0.96 1xtbB1 ALA 1071 H -0.07 0.51 -0.07 -0.55 8.40 8.22 1xtbB1 ALA 1071 HA -0.07 0.05 0.38 -0.75 4.34 3.96 1xtbB1 ALA 1071 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 1xtbB1 LYS 1072 H -0.06 0.53 -0.28 -0.55 8.42 8.06 1xtbB1 LYS 1072 HA -0.05 -0.10 0.50 -0.75 4.32 3.92 1xtbB1 LYS 1072 HB2 -0.06 0.05 0.16 -0.04 1.87 1.97 1xtbB1 LYS 1072 HB3 -0.06 0.15 0.21 -0.04 1.79 2.05 1xtbB1 LYS 1072 HG2 -0.04 0.01 -0.09 -0.04 1.46 1.31 1xtbB1 LYS 1072 HG3 -0.05 -0.09 0.08 -0.04 1.46 1.36 1xtbB1 LYS 1072 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.61 1xtbB1 LYS 1072 HD3 -0.04 0.03 0.02 -0.04 1.68 1.65 1xtbB1 LYS 1072 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 1xtbB1 LYS 1072 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1xtbB1 SER 1073 H -0.04 0.70 0.06 -0.55 8.46 8.63 1xtbB1 SER 1073 HA -0.02 0.01 0.43 -0.75 4.49 4.15 1xtbB1 SER 1073 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 1xtbB1 SER 1073 HB3 -0.02 -0.00 0.18 -0.04 3.93 4.04 1xtbB1 ARG 1074 H -0.04 0.39 -0.53 -0.55 8.46 7.72 1xtbB1 ARG 1074 HA -0.02 0.12 0.67 -0.75 4.34 4.35 1xtbB1 ARG 1074 HB2 -0.06 0.03 0.08 -0.04 1.90 1.91 1xtbB1 ARG 1074 HB3 -0.06 0.01 0.07 -0.04 1.80 1.78 1xtbB1 ARG 1074 HG2 -0.03 0.01 0.00 -0.04 1.67 1.61 1xtbB1 ARG 1074 HG3 -0.08 -0.05 0.04 -0.04 1.67 1.54 1xtbB1 ARG 1074 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 1xtbB1 ARG 1074 HD3 -0.05 -0.05 0.01 -0.04 3.22 3.09 1xtbB1 GLY 1075 H -0.03 0.51 -0.39 -0.55 8.43 7.98 1xtbB1 GLY 1075 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 1xtbB1 GLY 1075 HA3 -0.02 0.06 0.39 -0.51 4.01 3.93 1xtbB1 VAL 1076 H -0.04 0.51 0.04 -0.55 8.24 8.21 1xtbB1 VAL 1076 HA -0.03 0.10 0.38 -0.75 4.13 3.83 1xtbB1 VAL 1076 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 1xtbB1 VAL 1076 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.87 1xtbB1 VAL 1076 HG23 -0.06 0.04 0.06 -0.04 0.95 0.95 1xtbB1 GLU 1077 H -0.04 0.14 -0.06 -0.55 8.60 8.10 1xtbB1 GLU 1077 HA -0.11 0.13 0.45 -0.75 4.29 4.01 1xtbB1 GLU 1077 HB2 -0.07 -0.01 0.08 -0.04 2.09 2.05 1xtbB1 GLU 1077 HB3 -0.12 0.08 0.04 -0.04 1.99 1.95 1xtbB1 GLU 1077 HG2 -0.12 0.10 0.04 -0.04 2.34 2.31 1xtbB1 GLU 1077 HG3 -0.07 -0.08 0.08 -0.04 2.34 2.23 1xtbB1 ALA 1078 H -0.02 0.12 -0.21 -0.55 8.40 7.74 1xtbB1 ALA 1078 HA -0.03 0.05 0.43 -0.75 4.34 4.04 1xtbB1 ALA 1078 HB3 -0.01 0.05 0.08 -0.04 1.41 1.48 1xtbB1 ALA 1079 H 0.04 0.49 -0.21 -0.55 8.40 8.18 1xtbB1 ALA 1079 HA 0.12 0.01 0.47 -0.75 4.34 4.19 1xtbB1 ALA 1079 HB3 0.08 0.05 0.11 -0.04 1.41 1.61 1xtbB1 ARG 1080 H 0.17 0.54 -0.13 -0.55 8.46 8.48 1xtbB1 ARG 1080 HA 0.29 -0.03 0.42 -0.75 4.34 4.28 1xtbB1 ARG 1080 HB2 0.10 0.04 0.12 -0.04 1.90 2.12 1xtbB1 ARG 1080 HB3 -0.15 0.17 0.23 -0.04 1.80 2.01 1xtbB1 ARG 1080 HG2 -0.46 -0.05 -0.23 -0.04 1.67 0.89 1xtbB1 ARG 1080 HG3 -0.40 -0.08 -0.02 -0.04 1.67 1.14 1xtbB1 ARG 1080 HD2 -1.25 -0.04 -0.20 -0.04 3.22 1.69 1xtbB1 ARG 1080 HD3 -1.39 -0.00 -0.06 -0.04 3.22 1.73 1xtbB1 GLU 1081 H -0.03 0.54 -0.10 -0.55 8.60 8.47 1xtbB1 GLU 1081 HA -0.08 0.01 0.40 -0.75 4.29 3.87 1xtbB1 GLU 1081 HB2 -0.04 0.10 0.14 -0.04 2.09 2.25 1xtbB1 GLU 1081 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.86 1xtbB1 GLU 1081 HG2 -0.13 0.26 0.11 -0.04 2.34 2.54 1xtbB1 GLU 1081 HG3 -0.11 -0.04 0.02 -0.04 2.34 2.16 1xtbB1 SER 1082 H 0.05 0.48 -0.27 -0.55 8.46 8.17 1xtbB1 SER 1082 HA -0.00 -0.01 0.38 -0.75 4.49 4.10 1xtbB1 SER 1082 HB2 0.09 0.16 0.15 -0.04 3.95 4.32 1xtbB1 SER 1082 HB3 0.04 -0.12 -0.01 -0.04 3.93 3.80 1xtbB1 MET 1083 H 0.08 0.51 -0.20 -0.55 8.47 8.31 1xtbB1 MET 1083 HA -0.12 -0.02 0.56 -0.75 4.52 4.18 1xtbB1 MET 1083 HB2 -0.12 -0.03 0.15 -0.04 2.15 2.11 1xtbB1 MET 1083 HB3 -0.16 0.16 0.26 -0.04 2.03 2.25 1xtbB1 MET 1083 HG2 -0.62 -0.04 -0.19 -0.04 2.63 1.74 1xtbB1 MET 1083 HG3 -0.46 0.13 0.17 -0.04 2.56 2.36 1xtbB1 MET 1083 HE3 -0.55 0.01 0.00 -0.04 2.10 1.52 1xtbB1 PHE 1084 H 0.23 0.62 0.07 -0.55 8.34 8.70 1xtbB1 PHE 1084 HA -0.21 -0.06 0.42 -0.75 4.62 4.02 1xtbB1 PHE 1084 HB2 -0.17 0.10 0.13 -0.04 3.15 3.18 1xtbB1 PHE 1084 HB3 -0.16 -0.02 0.01 -0.04 3.06 2.85 1xtbB1 PHE 1084 HD2 -0.19 0.19 0.05 -0.04 7.28 7.29 1xtbB1 PHE 1084 HE2 -0.15 -0.03 -0.04 -0.04 7.38 7.12 1xtbB1 PHE 1084 HZ -0.11 -0.02 0.03 -0.04 7.32 7.18 1xtbB1 ASN 1085 H -0.00 0.56 -0.31 -0.55 8.53 8.23 1xtbB1 ASN 1085 HA -0.07 0.10 0.63 -0.75 4.76 4.67 1xtbB1 ASN 1085 HB2 -0.04 0.04 0.09 -0.04 2.88 2.94 1xtbB1 ASN 1085 HB3 -0.05 -0.08 0.16 -0.04 2.79 2.78 1xtbB1 ASN 1085 HD21 -0.06 -0.07 -0.03 -0.04 7.03 6.83 1xtbB1 ASN 1085 HD22 -0.03 -0.03 -0.18 -0.04 7.74 7.45 1xtbB1 GLY 1086 H -0.17 0.46 -0.49 -0.55 8.43 7.69 1xtbB1 GLY 1086 HA2 -0.26 -0.08 0.25 -0.51 4.01 3.41 1xtbB1 GLY 1086 HA3 -0.22 0.09 0.38 -0.51 4.01 3.75 1xtbB1 GLU 1087 H -0.08 0.42 -0.11 -0.55 8.60 8.29 1xtbB1 GLU 1087 HA -0.04 0.04 0.49 -0.75 4.29 4.03 1xtbB1 GLU 1087 HB2 -0.02 0.13 0.09 -0.04 2.09 2.25 1xtbB1 GLU 1087 HB3 -0.00 -0.04 -0.06 -0.04 1.99 1.84 1xtbB1 GLU 1087 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 1xtbB1 GLU 1087 HG3 -0.04 0.06 -0.06 -0.04 2.34 2.27 1xtbB1 LYS 1088 H 0.00 0.16 0.02 -0.55 8.42 8.04 1xtbB1 LYS 1088 HA 0.02 0.06 0.14 -0.75 4.32 3.78 1xtbB1 LYS 1088 HB2 0.04 0.02 0.04 -0.04 1.87 1.93 1xtbB1 LYS 1088 HB3 0.06 -0.02 -0.37 -0.04 1.79 1.42 1xtbB1 LYS 1088 HG2 0.03 -0.06 -0.25 -0.04 1.46 1.14 1xtbB1 LYS 1088 HG3 0.01 -0.00 0.00 -0.04 1.46 1.43 1xtbB1 LYS 1088 HD2 0.04 0.01 -0.05 -0.04 1.69 1.64 1xtbB1 LYS 1088 HD3 0.06 0.19 -0.22 -0.04 1.68 1.67 1xtbB1 LYS 1088 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.93 1xtbB1 LYS 1088 HE3 0.02 -0.04 0.01 -0.04 2.99 2.95 1xtbB1 ILE 1089 H 0.01 0.39 0.09 -0.55 8.25 8.19 1xtbB1 ILE 1089 HA 0.09 0.11 0.36 -0.75 4.18 3.98 1xtbB1 ILE 1089 HB 0.17 -0.02 0.05 -0.04 1.89 2.06 1xtbB1 ILE 1089 HG12 -0.06 0.09 0.12 -0.04 1.49 1.61 1xtbB1 ILE 1089 HG13 -0.01 -0.06 -0.12 -0.04 1.21 0.98 1xtbB1 ILE 1089 HG23 0.08 0.05 -0.16 -0.04 0.93 0.86 1xtbB1 ILE 1089 HD13 0.07 0.00 0.01 -0.04 0.88 0.92 1xtbB1 ASN 1090 H 0.07 0.37 -0.15 -0.55 8.53 8.28 1xtbB1 ASN 1090 HA 0.25 -0.01 0.53 -0.75 4.76 4.77 1xtbB1 ASN 1090 HB2 0.13 0.03 -0.06 -0.04 2.88 2.94 1xtbB1 ASN 1090 HB3 0.13 0.10 0.08 -0.04 2.79 3.05 1xtbB1 ASN 1090 HD21 0.13 0.01 -0.10 -0.04 7.03 7.03 1xtbB1 ASN 1090 HD22 0.16 0.07 -0.08 -0.04 7.74 7.85 1xtbB1 SER 1091 H 0.16 0.53 0.14 -0.55 8.46 8.75 1xtbB1 SER 1091 HA 0.11 0.14 0.21 -0.75 4.49 4.19 1xtbB1 SER 1091 HB2 0.09 0.06 0.01 -0.04 3.95 4.06 1xtbB1 SER 1091 HB3 0.09 0.09 0.10 -0.04 3.93 4.18 1xtbB1 THR 1092 H 0.21 0.06 -0.09 -0.55 8.28 7.91 1xtbB1 THR 1092 HA 0.14 0.18 0.40 -0.75 4.39 4.35 1xtbB1 THR 1092 HB 0.37 0.03 0.09 -0.04 4.32 4.77 1xtbB1 THR 1092 HG23 0.18 0.01 0.04 -0.04 1.22 1.41 1xtbB1 GLU 1093 H 0.23 0.11 -0.45 -0.55 8.60 7.95 1xtbB1 GLU 1093 HA 0.31 0.21 0.82 -0.75 4.29 4.88 1xtbB1 GLU 1093 HB2 0.16 0.00 -0.07 -0.04 2.09 2.14 1xtbB1 GLU 1093 HB3 0.14 0.01 0.02 -0.04 1.99 2.13 1xtbB1 GLU 1093 HG2 0.27 0.07 -0.08 -0.04 2.34 2.57 1xtbB1 GLU 1093 HG3 0.30 -0.13 -0.27 -0.04 2.34 2.20 1xtbB1 ASP 1094 H 0.15 0.10 -0.19 -0.55 8.40 7.90 1xtbB1 ASP 1094 HA 0.10 0.05 0.27 -0.75 4.63 4.29 1xtbB1 ASP 1094 HB2 0.09 0.05 -0.08 -0.04 2.71 2.73 1xtbB1 ASP 1094 HB3 0.09 0.10 0.04 -0.04 2.70 2.89 1xtbB1 ARG 1095 H 0.12 0.41 -0.02 -0.55 8.46 8.42 1xtbB1 ARG 1095 HA 0.12 0.15 0.79 -0.75 4.34 4.65 1xtbB1 ARG 1095 HB2 0.13 -0.07 -0.11 -0.04 1.90 1.81 1xtbB1 ARG 1095 HB3 0.17 -0.00 -0.05 -0.04 1.80 1.87 1xtbB1 ARG 1095 HG2 0.12 0.02 -0.12 -0.04 1.67 1.64 1xtbB1 ARG 1095 HG3 0.12 0.19 -0.58 -0.04 1.67 1.36 1xtbB1 ARG 1095 HD2 0.10 -0.06 -0.09 -0.04 3.22 3.13 1xtbB1 ARG 1095 HD3 0.11 0.06 -0.12 -0.04 3.22 3.24 1xtbB1 ALA 1096 H 0.16 0.09 0.08 -0.55 8.40 8.18 1xtbB1 ALA 1096 HA -0.02 0.19 0.49 -0.75 4.34 4.24 1xtbB1 ALA 1096 HB3 -0.09 0.01 -0.04 -0.04 1.41 1.25 1xtbB1 VAL 1097 H -0.16 0.36 0.11 -0.55 8.24 8.00 1xtbB1 VAL 1097 HA -0.06 0.20 0.84 -0.75 4.13 4.36 1xtbB1 VAL 1097 HB -0.44 0.05 0.26 -0.04 2.12 1.95 1xtbB1 VAL 1097 HG13 -1.15 -0.02 -0.03 -0.04 0.97 -0.27 1xtbB1 VAL 1097 HG23 -0.42 -0.01 -0.15 -0.04 0.95 0.34 1xtbB1 LEU 1098 H 0.19 0.61 0.06 -0.55 8.37 8.69 1xtbB1 LEU 1098 HA -0.42 0.29 1.10 -0.75 4.35 4.56 1xtbB1 LEU 1098 HB2 -0.56 -0.00 0.02 -0.04 1.64 1.06 1xtbB1 LEU 1098 HB3 -0.58 -0.11 0.16 -0.04 1.64 1.06 1xtbB1 LEU 1098 HG -0.41 -0.13 -0.46 -0.04 1.64 0.60 1xtbB1 LEU 1098 HD13 -1.02 0.00 -0.08 -0.04 0.93 -0.21 1xtbB1 LEU 1098 HD23 -0.41 0.04 0.01 -0.04 0.89 0.49 1xtbB1 HIS 1099 H -0.53 0.24 -0.00 -0.55 8.41 7.57 1xtbB1 HIS 1099 HA 0.25 0.10 0.60 -0.75 4.63 4.82 1xtbB1 HIS 1099 HB2 0.15 0.04 0.07 -0.04 3.26 3.48 1xtbB1 HIS 1099 HB3 0.26 0.09 0.16 -0.04 3.20 3.67 1xtbB1 HIS 1099 HD2 -0.10 0.02 -0.12 -0.04 6.97 6.73 1xtbB1 HIS 1099 HE1 -0.53 0.05 -0.05 -0.04 7.75 7.17 1xtbB1 VAL 1100 H -0.59 0.11 -0.19 -0.55 8.24 7.02 1xtbB1 VAL 1100 HA -0.24 0.10 0.28 -0.75 4.13 3.52 1xtbB1 VAL 1100 HB -0.41 0.06 -0.02 -0.04 2.12 1.70 1xtbB1 VAL 1100 HG13 -0.76 0.00 -0.02 -0.04 0.97 0.16 1xtbB1 VAL 1100 HG23 -0.69 0.01 -0.06 -0.04 0.95 0.17 1xtbB1 ALA 1101 H -0.21 0.14 -0.48 -0.55 8.40 7.31 1xtbB1 ALA 1101 HA -0.13 0.10 0.41 -0.75 4.34 3.97 1xtbB1 ALA 1101 HB3 -0.31 0.04 0.02 -0.04 1.41 1.12 1xtbB1 LEU 1102 H 0.13 0.22 -0.42 -0.55 8.37 7.76 1xtbB1 LEU 1102 HA 0.26 0.02 0.32 -0.75 4.35 4.19 1xtbB1 LEU 1102 HB2 0.24 0.21 0.03 -0.04 1.64 2.09 1xtbB1 LEU 1102 HB3 0.34 0.15 -0.16 -0.04 1.64 1.93 1xtbB1 LEU 1102 HG 0.52 0.07 0.07 -0.04 1.64 2.26 1xtbB1 LEU 1102 HD13 0.42 -0.03 -0.09 -0.04 0.93 1.19 1xtbB1 LEU 1102 HD23 0.56 -0.03 -0.02 -0.04 0.89 1.36 1xtbB1 ARG 1103 H -0.04 0.24 -0.52 -0.55 8.46 7.58 1xtbB1 ARG 1103 HA -0.02 0.23 0.84 -0.75 4.34 4.64 1xtbB1 ARG 1103 HB2 -0.13 0.10 0.21 -0.04 1.90 2.03 1xtbB1 ARG 1103 HB3 -0.18 -0.02 -0.04 -0.04 1.80 1.52 1xtbB1 ARG 1103 HG2 -0.14 0.21 -0.12 -0.04 1.67 1.58 1xtbB1 ARG 1103 HG3 -0.20 -0.09 -0.11 -0.04 1.67 1.24 1xtbB1 ARG 1103 HD2 -1.33 -0.04 -0.07 -0.04 3.22 1.74 1xtbB1 ARG 1103 HD3 -0.53 0.16 -0.07 -0.04 3.22 2.74 1xtbB1 ASN 1104 H -0.05 0.43 -0.39 -0.55 8.53 7.98 1xtbB1 ASN 1104 HA -0.23 0.05 0.55 -0.75 4.76 4.37 1xtbB1 ASN 1104 HB2 -0.05 0.10 0.14 -0.04 2.88 3.02 1xtbB1 ASN 1104 HB3 -0.07 0.11 0.22 -0.04 2.79 3.01 1xtbB1 ASN 1104 HD21 -0.03 0.17 -0.01 -0.04 7.03 7.12 1xtbB1 ASN 1104 HD22 -0.07 -0.01 -0.00 -0.04 7.74 7.62 1xtbB1 ARG 1105 H -0.82 0.50 0.19 -0.55 8.46 7.77 1xtbB1 ARG 1105 HA -0.13 0.09 0.26 -0.75 4.34 3.80 1xtbB1 ARG 1105 HB2 -0.22 -0.02 0.02 -0.04 1.90 1.64 1xtbB1 ARG 1105 HB3 -0.05 0.01 0.06 -0.04 1.80 1.77 1xtbB1 ARG 1105 HG2 -0.18 0.25 0.04 -0.04 1.67 1.73 1xtbB1 ARG 1105 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 1xtbB1 ARG 1105 HD2 -0.07 -0.03 -0.26 -0.04 3.22 2.82 1xtbB1 ARG 1105 HD3 -0.04 -0.03 -0.13 -0.04 3.22 2.98 1xtbB1 SER 1106 H -0.43 0.02 -0.41 -0.55 8.46 7.10 1xtbB1 SER 1106 HA 0.01 0.14 0.48 -0.75 4.49 4.36 1xtbB1 SER 1106 HB2 0.09 -0.05 0.00 -0.04 3.95 3.95 1xtbB1 SER 1106 HB3 0.06 0.03 0.03 -0.04 3.93 4.01 1xtbB1 ASN 1107 H -0.09 0.39 -0.31 -0.55 8.53 7.97 1xtbB1 ASN 1107 HA -0.04 0.05 0.23 -0.75 4.76 4.25 1xtbB1 ASN 1107 HB2 -0.01 0.24 -0.26 -0.04 2.88 2.81 1xtbB1 ASN 1107 HB3 -0.01 -0.09 0.12 -0.04 2.79 2.77 1xtbB1 ASN 1107 HD21 0.02 -0.04 -0.08 -0.04 7.03 6.88 1xtbB1 ASN 1107 HD22 0.01 0.01 -0.12 -0.04 7.74 7.59 1xtbB1 THR 1108 H -0.01 -0.07 -0.47 -0.55 8.28 7.18 1xtbB1 THR 1108 HA -0.02 0.10 0.40 -0.75 4.39 4.11 1xtbB1 THR 1108 HB -0.02 0.07 -0.02 -0.04 4.32 4.31 1xtbB1 THR 1108 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1xtbB1 PRO 1109 HA -0.07 -0.08 0.41 -0.51 4.44 4.19 1xtbB1 PRO 1109 HB2 -0.06 -0.03 -0.06 -0.04 2.28 2.10 1xtbB1 PRO 1109 HB3 -0.04 0.02 0.11 -0.04 2.02 2.06 1xtbB1 PRO 1109 HG2 -0.04 0.03 0.07 -0.04 2.03 2.05 1xtbB1 PRO 1109 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1xtbB1 PRO 1109 HD2 -0.03 0.06 0.22 -0.04 3.68 3.89 1xtbB1 PRO 1109 HD3 -0.03 0.19 0.23 -0.04 3.65 4.00 1xtbB1 ILE 1110 H -0.12 0.01 0.14 -0.55 8.25 7.73 1xtbB1 ILE 1110 HA -0.13 0.25 0.76 -0.75 4.18 4.30 1xtbB1 ILE 1110 HB -0.26 -0.21 0.19 -0.04 1.89 1.57 1xtbB1 ILE 1110 HG12 -0.11 0.18 -0.09 -0.04 1.49 1.43 1xtbB1 ILE 1110 HG13 -0.11 0.13 -0.28 -0.04 1.21 0.91 1xtbB1 ILE 1110 HG23 -0.29 0.04 -0.12 -0.04 0.93 0.51 1xtbB1 ILE 1110 HD13 -0.17 -0.03 -0.03 -0.04 0.88 0.61 1xtbB1 VAL 1111 H -0.12 0.27 0.00 -0.55 8.24 7.85 1xtbB1 VAL 1111 HA -0.13 0.22 0.72 -0.75 4.13 4.19 1xtbB1 VAL 1111 HB -0.07 0.07 0.01 -0.04 2.12 2.08 1xtbB1 VAL 1111 HG13 -0.06 -0.04 -0.43 -0.04 0.97 0.41 1xtbB1 VAL 1111 HG23 -0.06 -0.00 -0.24 -0.04 0.95 0.61 1xtbB1 VAL 1112 H -0.12 0.78 0.28 -0.55 8.24 8.64 1xtbB1 VAL 1112 HA -0.11 0.22 0.91 -0.75 4.13 4.40 1xtbB1 VAL 1112 HB -0.16 0.01 0.14 -0.04 2.12 2.06 1xtbB1 VAL 1112 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1xtbB1 VAL 1112 HG23 -0.44 0.04 -0.14 -0.04 0.95 0.36 1xtbB1 ASP 1113 H -0.03 0.22 0.12 -0.55 8.40 8.16 1xtbB1 ASP 1113 HA 0.00 0.05 0.33 -0.75 4.63 4.26 1xtbB1 ASP 1113 HB2 0.03 0.17 0.01 -0.04 2.71 2.88 1xtbB1 ASP 1113 HB3 0.02 0.02 0.22 -0.04 2.70 2.92 1xtbB1 GLY 1114 H -0.03 0.06 -0.29 -0.55 8.43 7.63 1xtbB1 GLY 1114 HA2 -0.02 -0.00 0.21 -0.51 4.01 3.69 1xtbB1 GLY 1114 HA3 -0.01 0.13 0.44 -0.51 4.01 4.06 1xtbB1 LYS 1115 H -0.04 0.33 -0.46 -0.55 8.42 7.70 1xtbB1 LYS 1115 HA -0.03 0.16 0.92 -0.75 4.32 4.62 1xtbB1 LYS 1115 HB2 -0.01 0.07 -0.00 -0.04 1.87 1.88 1xtbB1 LYS 1115 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.74 1xtbB1 LYS 1115 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.41 1xtbB1 LYS 1115 HG3 0.00 0.06 -0.39 -0.04 1.46 1.09 1xtbB1 LYS 1115 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 1xtbB1 LYS 1115 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1xtbB1 LYS 1115 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1xtbB1 LYS 1115 HE3 0.02 0.04 -0.02 -0.04 2.99 2.98 1xtbB1 ASP 1116 H -0.04 0.18 0.12 -0.55 8.40 8.11 1xtbB1 ASP 1116 HA -0.11 0.14 0.41 -0.75 4.63 4.32 1xtbB1 ASP 1116 HB2 -0.05 0.05 0.07 -0.04 2.71 2.74 1xtbB1 ASP 1116 HB3 -0.05 0.04 0.15 -0.04 2.70 2.80 1xtbB1 VAL 1117 H -0.20 0.57 0.38 -0.55 8.24 8.45 1xtbB1 VAL 1117 HA -0.15 0.15 0.68 -0.75 4.13 4.05 1xtbB1 VAL 1117 HB -0.30 -0.08 0.08 -0.04 2.12 1.78 1xtbB1 VAL 1117 HG13 -0.40 0.04 0.05 -0.04 0.97 0.62 1xtbB1 VAL 1117 HG23 -0.50 0.08 0.03 -0.04 0.95 0.52 1xtbB1 MET 1118 H -0.12 0.06 -0.03 -0.55 8.47 7.83 1xtbB1 MET 1118 HA -0.06 0.07 0.36 -0.75 4.52 4.14 1xtbB1 MET 1118 HB2 -0.05 0.02 0.03 -0.04 2.15 2.11 1xtbB1 MET 1118 HB3 -0.02 0.05 -0.03 -0.04 2.03 1.98 1xtbB1 MET 1118 HG2 -0.09 -0.14 0.01 -0.04 2.63 2.37 1xtbB1 MET 1118 HG3 -0.05 0.11 -0.19 -0.04 2.56 2.38 1xtbB1 MET 1118 HE3 -0.02 0.04 0.04 -0.04 2.10 2.13 1xtbB1 PRO 1119 HA 0.03 0.08 0.41 -0.51 4.44 4.44 1xtbB1 PRO 1119 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1xtbB1 PRO 1119 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1xtbB1 PRO 1119 HG2 -0.01 0.07 0.03 -0.04 2.03 2.07 1xtbB1 PRO 1119 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 1xtbB1 PRO 1119 HD2 -0.05 0.30 -0.36 -0.04 3.68 3.53 1xtbB1 PRO 1119 HD3 -0.04 0.04 -0.02 -0.04 3.65 3.59 1xtbB1 GLU 1120 H -0.02 0.24 -0.27 -0.55 8.60 8.01 1xtbB1 GLU 1120 HA 0.16 0.06 0.46 -0.75 4.29 4.22 1xtbB1 GLU 1120 HB2 0.38 -0.02 0.04 -0.04 2.09 2.44 1xtbB1 GLU 1120 HB3 0.08 0.01 0.07 -0.04 1.99 2.12 1xtbB1 GLU 1120 HG2 -0.23 0.26 0.18 -0.04 2.34 2.51 1xtbB1 GLU 1120 HG3 -0.88 -0.03 -0.09 -0.04 2.34 1.30 1xtbB1 VAL 1121 H -0.05 0.45 -0.12 -0.55 8.24 7.98 1xtbB1 VAL 1121 HA 0.41 -0.01 0.41 -0.75 4.13 4.19 1xtbB1 VAL 1121 HB 0.05 0.08 0.16 -0.04 2.12 2.38 1xtbB1 VAL 1121 HG13 0.22 0.02 -0.12 -0.04 0.97 1.05 1xtbB1 VAL 1121 HG23 0.01 0.04 -0.11 -0.04 0.95 0.84 1xtbB1 ASN 1122 H 0.10 0.72 -0.03 -0.55 8.53 8.77 1xtbB1 ASN 1122 HA 0.17 0.04 0.50 -0.75 4.76 4.72 1xtbB1 ASN 1122 HB2 0.08 0.09 0.08 -0.04 2.88 3.09 1xtbB1 ASN 1122 HB3 0.09 -0.04 0.02 -0.04 2.79 2.82 1xtbB1 ASN 1122 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 1xtbB1 ASN 1122 HD22 0.04 -0.03 -0.12 -0.04 7.74 7.59 1xtbB1 LYS 1123 H 0.15 0.46 -0.22 -0.55 8.42 8.25 1xtbB1 LYS 1123 HA 0.10 0.02 0.44 -0.75 4.32 4.14 1xtbB1 LYS 1123 HB2 0.11 0.12 0.16 -0.04 1.87 2.21 1xtbB1 LYS 1123 HB3 0.18 0.09 0.16 -0.04 1.79 2.17 1xtbB1 LYS 1123 HG2 0.09 -0.03 -0.09 -0.04 1.46 1.39 1xtbB1 LYS 1123 HG3 0.07 -0.02 0.06 -0.04 1.46 1.54 1xtbB1 LYS 1123 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.72 1xtbB1 LYS 1123 HD3 0.11 -0.01 0.00 -0.04 1.68 1.74 1xtbB1 LYS 1123 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 1xtbB1 LYS 1123 HE3 0.05 0.01 0.00 -0.04 2.99 3.00 1xtbB1 VAL 1124 H 0.28 0.47 -0.24 -0.55 8.24 8.20 1xtbB1 VAL 1124 HA 0.18 0.03 0.53 -0.75 4.13 4.11 1xtbB1 VAL 1124 HB 0.40 0.15 0.17 -0.04 2.12 2.80 1xtbB1 VAL 1124 HG13 0.21 -0.01 -0.03 -0.04 0.97 1.10 1xtbB1 VAL 1124 HG23 0.26 0.08 0.11 -0.04 0.95 1.37 1xtbB1 LEU 1125 H 0.27 0.42 -0.12 -0.55 8.37 8.40 1xtbB1 LEU 1125 HA 0.42 0.01 0.42 -0.75 4.35 4.44 1xtbB1 LEU 1125 HB2 0.26 0.08 0.19 -0.04 1.64 2.13 1xtbB1 LEU 1125 HB3 0.46 -0.05 -0.00 -0.04 1.64 2.01 1xtbB1 LEU 1125 HG 0.34 0.10 0.07 -0.04 1.64 2.10 1xtbB1 LEU 1125 HD13 0.22 0.02 -0.05 -0.04 0.93 1.08 1xtbB1 LEU 1125 HD23 0.50 -0.00 -0.03 -0.04 0.89 1.32 1xtbB1 ASP 1126 H 0.14 0.64 -0.17 -0.55 8.40 8.45 1xtbB1 ASP 1126 HA -0.06 -0.01 0.42 -0.75 4.63 4.23 1xtbB1 ASP 1126 HB2 0.06 0.13 0.15 -0.04 2.71 3.01 1xtbB1 ASP 1126 HB3 0.03 -0.05 0.03 -0.04 2.70 2.66 1xtbB1 LYS 1127 H 0.11 0.49 -0.18 -0.55 8.42 8.28 1xtbB1 LYS 1127 HA 0.08 0.01 0.43 -0.75 4.32 4.08 1xtbB1 LYS 1127 HB2 0.04 0.06 0.17 -0.04 1.87 2.10 1xtbB1 LYS 1127 HB3 0.13 0.08 0.19 -0.04 1.79 2.14 1xtbB1 LYS 1127 HG2 -0.12 -0.01 -0.16 -0.04 1.46 1.13 1xtbB1 LYS 1127 HG3 -0.08 -0.00 0.06 -0.04 1.46 1.40 1xtbB1 LYS 1127 HD2 -0.16 -0.04 0.03 -0.04 1.69 1.48 1xtbB1 LYS 1127 HD3 -0.31 -0.06 0.00 -0.04 1.68 1.27 1xtbB1 LYS 1127 HE2 -0.54 0.02 -0.14 -0.04 2.99 2.29 1xtbB1 LYS 1127 HE3 -1.29 0.02 -0.27 -0.04 2.99 1.41 1xtbB1 MET 1128 H 0.22 0.59 -0.23 -0.55 8.47 8.50 1xtbB1 MET 1128 HA 0.29 0.01 0.37 -0.75 4.52 4.44 1xtbB1 MET 1128 HB2 0.33 0.16 0.18 -0.04 2.15 2.78 1xtbB1 MET 1128 HB3 0.27 -0.08 -0.05 -0.04 2.03 2.12 1xtbB1 MET 1128 HG2 0.00 -0.06 -0.00 -0.04 2.63 2.52 1xtbB1 MET 1128 HG3 0.34 0.19 0.04 -0.04 2.56 3.09 1xtbB1 MET 1128 HE3 -0.16 0.03 -0.20 -0.04 2.10 1.73 1xtbB1 LYS 1129 H -0.38 0.66 -0.06 -0.55 8.42 8.09 1xtbB1 LYS 1129 HA -0.58 -0.05 0.42 -0.75 4.32 3.36 1xtbB1 LYS 1129 HB2 -1.92 0.02 0.11 -0.04 1.87 0.04 1xtbB1 LYS 1129 HB3 -0.45 0.11 0.17 -0.04 1.79 1.57 1xtbB1 LYS 1129 HG2 -0.21 0.02 -0.18 -0.04 1.46 1.05 1xtbB1 LYS 1129 HG3 -0.37 -0.11 0.05 -0.04 1.46 0.98 1xtbB1 LYS 1129 HD2 -0.22 -0.01 -0.03 -0.04 1.69 1.38 1xtbB1 LYS 1129 HD3 -0.15 0.04 -0.02 -0.04 1.68 1.50 1xtbB1 LYS 1129 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 1xtbB1 LYS 1129 HE3 0.07 -0.09 -0.02 -0.04 2.99 2.91 1xtbB1 ALA 1130 H -0.05 0.68 -0.10 -0.55 8.40 8.38 1xtbB1 ALA 1130 HA 0.01 -0.03 0.38 -0.75 4.34 3.94 1xtbB1 ALA 1130 HB3 0.07 0.03 0.11 -0.04 1.41 1.57 1xtbB1 PHE 1131 H 0.27 0.58 -0.15 -0.55 8.34 8.49 1xtbB1 PHE 1131 HA 0.10 0.02 0.42 -0.75 4.62 4.40 1xtbB1 PHE 1131 HB2 0.29 0.05 0.10 -0.04 3.15 3.55 1xtbB1 PHE 1131 HB3 0.10 0.07 0.13 -0.04 3.06 3.31 1xtbB1 PHE 1131 HD2 -0.18 -0.01 -0.06 -0.04 7.28 6.99 1xtbB1 PHE 1131 HE2 -1.41 0.02 -0.11 -0.04 7.38 5.84 1xtbB1 PHE 1131 HZ -0.77 0.05 -0.14 -0.04 7.32 6.42 1xtbB1 CYS 1132 H 0.05 0.61 -0.12 -0.55 8.50 8.50 1xtbB1 CYS 1132 HA -0.25 0.01 0.37 -0.75 4.58 3.96 1xtbB1 CYS 1132 HB2 0.02 0.10 0.19 -0.04 2.97 3.24 1xtbB1 CYS 1132 HB3 0.01 -0.05 -0.07 -0.04 2.97 2.83 1xtbB1 GLN 1133 H -0.04 0.62 -0.10 -0.55 8.47 8.41 1xtbB1 GLN 1133 HA -0.02 -0.02 0.40 -0.75 4.36 3.97 1xtbB1 GLN 1133 HB2 0.01 0.12 0.12 -0.04 2.15 2.35 1xtbB1 GLN 1133 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 1xtbB1 GLN 1133 HG2 -0.00 -0.13 0.05 -0.04 2.40 2.28 1xtbB1 GLN 1133 HG3 -0.04 0.65 0.15 -0.04 2.39 3.11 1xtbB1 GLN 1133 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1xtbB1 GLN 1133 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 1xtbB1 ARG 1134 H -0.02 0.48 -0.16 -0.55 8.46 8.21 1xtbB1 ARG 1134 HA 0.05 -0.03 0.42 -0.75 4.34 4.02 1xtbB1 ARG 1134 HB2 0.07 0.19 0.20 -0.04 1.90 2.32 1xtbB1 ARG 1134 HB3 0.28 -0.05 -0.04 -0.04 1.80 1.95 1xtbB1 ARG 1134 HG2 0.13 -0.05 -0.00 -0.04 1.67 1.70 1xtbB1 ARG 1134 HG3 0.10 0.02 0.05 -0.04 1.67 1.80 1xtbB1 ARG 1134 HD2 0.18 -0.05 -0.04 -0.04 3.22 3.27 1xtbB1 ARG 1134 HD3 0.36 0.03 -0.02 -0.04 3.22 3.55 1xtbB1 VAL 1135 H -0.33 0.56 -0.04 -0.55 8.24 7.88 1xtbB1 VAL 1135 HA -0.06 0.03 0.49 -0.75 4.13 3.84 1xtbB1 VAL 1135 HB -0.44 0.04 0.14 -0.04 2.12 1.81 1xtbB1 VAL 1135 HG13 -0.24 0.01 -0.11 -0.04 0.97 0.58 1xtbB1 VAL 1135 HG23 -1.28 0.04 0.00 -0.04 0.95 -0.33 1xtbB1 ARG 1136 H -0.12 0.72 0.05 -0.55 8.46 8.55 1xtbB1 ARG 1136 HA -0.05 0.12 0.48 -0.75 4.34 4.14 1xtbB1 ARG 1136 HB2 -0.03 -0.05 0.13 -0.04 1.90 1.91 1xtbB1 ARG 1136 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 1xtbB1 ARG 1136 HG2 -0.07 0.03 0.10 -0.04 1.67 1.70 1xtbB1 ARG 1136 HG3 -0.08 0.23 0.09 -0.04 1.67 1.87 1xtbB1 ARG 1136 HD2 -0.00 -0.10 0.02 -0.04 3.22 3.09 1xtbB1 ARG 1136 HD3 0.00 -0.13 -0.02 -0.04 3.22 3.02 1xtbB1 SER 1137 H -0.02 0.65 -0.03 -0.55 8.46 8.52 1xtbB1 SER 1137 HA 0.01 0.04 0.49 -0.75 4.49 4.27 1xtbB1 SER 1137 HB2 0.01 -0.08 0.13 -0.04 3.95 3.97 1xtbB1 SER 1137 HB3 0.01 -0.02 0.16 -0.04 3.93 4.04 1xtbB1 GLY 1138 H 0.01 0.27 -0.57 -0.55 8.43 7.59 1xtbB1 GLY 1138 HA2 0.04 0.06 0.34 -0.51 4.01 3.94 1xtbB1 GLY 1138 HA3 0.03 0.08 0.67 -0.51 4.01 4.27 1xtbB1 ASP 1139 H 0.05 0.13 -0.10 -0.55 8.40 7.92 1xtbB1 ASP 1139 HA 0.03 0.02 0.36 -0.75 4.63 4.29 1xtbB1 ASP 1139 HB2 0.04 -0.03 0.07 -0.04 2.71 2.74 1xtbB1 ASP 1139 HB3 0.08 -0.05 0.19 -0.04 2.70 2.88 1xtbB1 TRP 1140 H 0.21 0.44 -0.22 -0.55 7.97 7.85 1xtbB1 TRP 1140 HA -0.01 -0.01 0.46 -0.75 4.62 4.31 1xtbB1 TRP 1140 HB2 -0.10 -0.13 -0.17 -0.04 3.23 2.79 1xtbB1 TRP 1140 HB3 -0.11 -0.01 -0.04 -0.04 3.23 3.03 1xtbB1 TRP 1140 HD1 -0.06 -0.05 -0.44 -0.04 7.22 6.63 1xtbB1 TRP 1140 HE1 -0.06 0.57 0.05 -0.04 10.20 10.72 1xtbB1 TRP 1140 HE3 0.11 -0.08 -0.03 -0.04 7.59 7.55 1xtbB1 TRP 1140 HZ2 0.14 0.10 0.04 -0.04 7.44 7.67 1xtbB1 TRP 1140 HZ3 0.29 -0.06 -0.01 -0.04 7.13 7.31 1xtbB1 TRP 1140 HH2 0.16 0.01 0.01 -0.04 7.19 7.34 1xtbB1 LYS 1141 H -0.37 0.09 0.18 -0.55 8.42 7.76 1xtbB1 LYS 1141 HA 0.04 0.27 0.81 -0.75 4.32 4.69 1xtbB1 LYS 1141 HB2 -0.12 -0.07 0.05 -0.04 1.87 1.69 1xtbB1 LYS 1141 HB3 -0.03 -0.14 -0.09 -0.04 1.79 1.49 1xtbB1 LYS 1141 HG2 -0.04 0.19 -0.19 -0.04 1.46 1.38 1xtbB1 LYS 1141 HG3 -0.04 -0.10 -0.04 -0.04 1.46 1.24 1xtbB1 LYS 1141 HD2 0.00 0.08 -0.45 -0.04 1.69 1.29 1xtbB1 LYS 1141 HD3 0.03 0.13 -0.40 -0.04 1.68 1.39 1xtbB1 LYS 1141 HE2 -0.00 -0.10 0.00 -0.04 2.99 2.85 1xtbB1 LYS 1141 HE3 0.01 -0.09 -0.01 -0.04 2.99 2.87 1xtbB1 GLY 1142 H 0.06 0.83 0.26 -0.55 8.43 9.03 1xtbB1 GLY 1142 HA2 -0.09 0.18 0.51 -0.51 4.01 4.11 1xtbB1 GLY 1142 HA3 0.21 0.29 0.48 -0.51 4.01 4.48 1xtbB1 TYR 1143 H 1.19 0.23 0.17 -0.55 8.29 9.33 1xtbB1 TYR 1143 HA 0.15 0.12 0.38 -0.75 4.56 4.45 1xtbB1 TYR 1143 HB2 0.16 -0.03 0.17 -0.04 3.06 3.32 1xtbB1 TYR 1143 HB3 0.44 0.06 0.17 -0.04 2.98 3.61 1xtbB1 TYR 1143 HD2 0.10 0.05 -0.01 -0.04 7.15 7.25 1xtbB1 TYR 1143 HE2 -0.10 0.03 -0.16 -0.04 6.85 6.57 1xtbB1 THR 1144 H -0.15 0.03 -0.63 -0.55 8.28 6.99 1xtbB1 THR 1144 HA -0.11 0.25 0.94 -0.75 4.39 4.72 1xtbB1 THR 1144 HB -0.16 0.01 0.16 -0.04 4.32 4.29 1xtbB1 THR 1144 HG23 -0.72 -0.00 -0.11 -0.04 1.22 0.35 1xtbB1 GLY 1145 H -0.02 0.63 -0.11 -0.55 8.43 8.39 1xtbB1 GLY 1145 HA2 -0.02 0.06 0.28 -0.51 4.01 3.83 1xtbB1 GLY 1145 HA3 -0.02 0.07 0.49 -0.51 4.01 4.04 1xtbB1 LYS 1146 H -0.01 -0.05 -0.23 -0.55 8.42 7.57 1xtbB1 LYS 1146 HA 0.01 0.14 0.77 -0.75 4.32 4.49 1xtbB1 LYS 1146 HB2 0.02 0.03 -0.02 -0.04 1.87 1.86 1xtbB1 LYS 1146 HB3 0.03 0.05 0.03 -0.04 1.79 1.86 1xtbB1 LYS 1146 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.37 1xtbB1 LYS 1146 HG3 -0.04 0.02 -0.20 -0.04 1.46 1.20 1xtbB1 LYS 1146 HD2 -0.03 -0.08 -0.08 -0.04 1.69 1.46 1xtbB1 LYS 1146 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1xtbB1 LYS 1146 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.92 1xtbB1 LYS 1146 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.91 1xtbB1 THR 1147 H 0.03 0.04 0.17 -0.55 8.28 7.98 1xtbB1 THR 1147 HA 0.08 0.31 0.56 -0.75 4.39 4.58 1xtbB1 THR 1147 HB 0.05 0.04 0.20 -0.04 4.32 4.57 1xtbB1 THR 1147 HG23 0.04 0.08 0.14 -0.04 1.22 1.43 1xtbB1 ILE 1148 H 0.07 0.25 0.21 -0.55 8.25 8.23 1xtbB1 ILE 1148 HA 0.07 0.13 0.78 -0.75 4.18 4.41 1xtbB1 ILE 1148 HB -0.02 0.04 0.13 -0.04 1.89 1.99 1xtbB1 ILE 1148 HG12 0.20 0.11 -0.07 -0.04 1.49 1.68 1xtbB1 ILE 1148 HG13 -0.03 -0.05 -0.11 -0.04 1.21 0.97 1xtbB1 ILE 1148 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.61 1xtbB1 ILE 1148 HD13 0.13 0.02 -0.36 -0.04 0.88 0.64 1xtbB1 THR 1149 H 0.06 0.44 0.39 -0.55 8.28 8.61 1xtbB1 THR 1149 HA 0.04 0.22 0.93 -0.75 4.39 4.82 1xtbB1 THR 1149 HB 0.07 -0.05 0.13 -0.04 4.32 4.42 1xtbB1 THR 1149 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 1xtbB1 ASP 1150 H 0.03 0.37 0.30 -0.55 8.40 8.55 1xtbB1 ASP 1150 HA 0.11 0.31 0.96 -0.75 4.63 5.27 1xtbB1 ASP 1150 HB2 -0.02 -0.06 0.05 -0.04 2.71 2.63 1xtbB1 ASP 1150 HB3 0.12 -0.01 -0.10 -0.04 2.70 2.66 1xtbB1 VAL 1151 H 0.04 0.85 0.28 -0.55 8.24 8.86 1xtbB1 VAL 1151 HA -0.19 0.29 0.98 -0.75 4.13 4.45 1xtbB1 VAL 1151 HB -0.13 0.05 0.09 -0.04 2.12 2.09 1xtbB1 VAL 1151 HG13 -0.19 -0.03 -0.20 -0.04 0.97 0.51 1xtbB1 VAL 1151 HG23 -0.12 0.00 -0.20 -0.04 0.95 0.59 1xtbB1 ILE 1152 H -0.38 0.70 0.25 -0.55 8.25 8.27 1xtbB1 ILE 1152 HA -0.17 0.17 1.11 -0.75 4.18 4.53 1xtbB1 ILE 1152 HB -0.64 -0.03 0.05 -0.04 1.89 1.23 1xtbB1 ILE 1152 HG12 -0.65 0.00 -0.22 -0.04 1.49 0.59 1xtbB1 ILE 1152 HG13 -0.42 0.03 -0.36 -0.04 1.21 0.42 1xtbB1 ILE 1152 HG23 -0.10 -0.02 -0.31 -0.04 0.93 0.45 1xtbB1 ILE 1152 HD13 -0.88 0.00 -0.31 -0.04 0.88 -0.35 1xtbB1 ASN 1153 H -0.40 0.77 0.32 -0.55 8.53 8.67 1xtbB1 ASN 1153 HA -0.13 0.15 0.86 -0.75 4.76 4.89 1xtbB1 ASN 1153 HB2 -0.38 -0.02 0.08 -0.04 2.88 2.52 1xtbB1 ASN 1153 HB3 -0.52 -0.01 0.26 -0.04 2.79 2.48 1xtbB1 ASN 1153 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1xtbB1 ASN 1153 HD22 -0.10 -0.04 -0.02 -0.04 7.74 7.54 1xtbB1 ILE 1154 H -0.02 0.83 0.45 -0.55 8.25 8.96 1xtbB1 ILE 1154 HA -0.04 0.28 1.08 -0.75 4.18 4.75 1xtbB1 ILE 1154 HB -0.01 -0.02 0.17 -0.04 1.89 1.99 1xtbB1 ILE 1154 HG12 0.01 -0.03 -0.17 -0.04 1.49 1.26 1xtbB1 ILE 1154 HG13 0.09 0.07 -0.27 -0.04 1.21 1.06 1xtbB1 ILE 1154 HG23 -0.06 -0.04 -0.16 -0.04 0.93 0.63 1xtbB1 ILE 1154 HD13 0.09 -0.00 -0.19 -0.04 0.88 0.73 1xtbB1 GLY 1155 H -0.02 0.76 0.38 -0.55 8.43 9.02 1xtbB1 GLY 1155 HA2 -0.05 -0.02 0.49 -0.51 4.01 3.92 1xtbB1 GLY 1155 HA3 -0.01 0.19 0.39 -0.51 4.01 4.07 1xtbB1 ILE 1156 H -0.02 0.18 0.15 -0.55 8.25 8.00 1xtbB1 ILE 1156 HA 0.00 0.23 0.80 -0.75 4.18 4.45 1xtbB1 ILE 1156 HB -0.01 0.21 -0.19 -0.04 1.89 1.85 1xtbB1 ILE 1156 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.35 1xtbB1 ILE 1156 HG13 0.00 -0.05 0.09 -0.04 1.21 1.21 1xtbB1 ILE 1156 HG23 -0.02 -0.04 -0.08 -0.04 0.93 0.75 1xtbB1 ILE 1156 HD13 0.01 0.06 -0.09 -0.04 0.88 0.82 1xtbB1 GLY 1157 H -0.02 0.22 0.10 -0.55 8.43 8.18 1xtbB1 GLY 1157 HA2 -0.06 0.14 0.35 -0.51 4.01 3.93 1xtbB1 GLY 1157 HA3 -0.04 0.05 0.43 -0.51 4.01 3.94 1xtbB1 GLY 1158 H -0.05 0.16 0.18 -0.55 8.43 8.18 1xtbB1 GLY 1158 HA2 -0.09 0.08 0.24 -0.51 4.01 3.73 1xtbB1 GLY 1158 HA3 -0.04 -0.07 0.04 -0.51 4.01 3.43 1xtbB1 SER 1159 H -0.02 0.37 -0.34 -0.55 8.46 7.92 1xtbB1 SER 1159 HA -0.05 0.17 0.56 -0.75 4.49 4.42 1xtbB1 SER 1159 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.94 1xtbB1 SER 1159 HB3 -0.00 0.13 0.09 -0.04 3.93 4.10 1xtbB1 ASP 1160 H -0.04 0.28 -0.81 -0.55 8.40 7.29 1xtbB1 ASP 1160 HA 0.05 0.28 0.69 -0.75 4.63 4.90 1xtbB1 ASP 1160 HB2 0.02 0.20 -0.68 -0.04 2.71 2.21 1xtbB1 ASP 1160 HB3 -0.01 -0.18 -0.20 -0.04 2.70 2.27 1xtbB1 LEU 1161 H -0.06 0.41 0.07 -0.55 8.37 8.25 1xtbB1 LEU 1161 HA -0.12 0.06 0.28 -0.75 4.35 3.82 1xtbB1 LEU 1161 HB2 -0.08 0.05 0.09 -0.04 1.64 1.65 1xtbB1 LEU 1161 HB3 0.01 0.04 -0.08 -0.04 1.64 1.57 1xtbB1 LEU 1161 HG -0.06 -0.04 0.01 -0.04 1.64 1.51 1xtbB1 LEU 1161 HD13 -0.12 0.00 -0.05 -0.04 0.93 0.71 1xtbB1 LEU 1161 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 1xtbB1 GLY 1162 H -0.02 0.13 -0.28 -0.55 8.43 7.72 1xtbB1 GLY 1162 HA2 -0.29 0.04 0.34 -0.51 4.01 3.59 1xtbB1 GLY 1162 HA3 -0.11 0.04 0.22 -0.51 4.01 3.65 1xtbB1 PRO 1163 HA -0.14 0.02 0.33 -0.51 4.44 4.14 1xtbB1 PRO 1163 HB2 0.31 0.06 -0.13 -0.04 2.28 2.48 1xtbB1 PRO 1163 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 1xtbB1 PRO 1163 HG2 0.03 0.24 -0.08 -0.04 2.03 2.17 1xtbB1 PRO 1163 HG3 0.03 0.14 -0.13 -0.04 2.03 2.04 1xtbB1 PRO 1163 HD2 -0.09 -0.11 -0.29 -0.04 3.68 3.15 1xtbB1 PRO 1163 HD3 -0.11 0.10 -0.10 -0.04 3.65 3.50 1xtbB1 LEU 1164 H -0.47 0.46 -0.44 -0.55 8.37 7.37 1xtbB1 LEU 1164 HA -1.52 0.09 0.32 -0.75 4.35 2.48 1xtbB1 LEU 1164 HB2 -0.96 0.03 -0.07 -0.04 1.64 0.60 1xtbB1 LEU 1164 HB3 -0.41 -0.01 0.02 -0.04 1.64 1.21 1xtbB1 LEU 1164 HG -0.28 -0.02 -0.25 -0.04 1.64 1.04 1xtbB1 LEU 1164 HD13 -0.39 0.00 -0.04 -0.04 0.93 0.46 1xtbB1 LEU 1164 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.62 1xtbB1 MET 1165 H -0.29 0.68 -0.03 -0.55 8.47 8.29 1xtbB1 MET 1165 HA -0.22 -0.03 0.34 -0.75 4.52 3.85 1xtbB1 MET 1165 HB2 -0.17 0.03 0.09 -0.04 2.15 2.06 1xtbB1 MET 1165 HB3 -0.36 0.09 0.14 -0.04 2.03 1.87 1xtbB1 MET 1165 HG2 -0.08 -0.17 -0.26 -0.04 2.63 2.08 1xtbB1 MET 1165 HG3 -0.11 0.03 -0.23 -0.04 2.56 2.20 1xtbB1 MET 1165 HE3 -0.52 -0.00 -0.09 -0.04 2.10 1.45 1xtbB1 VAL 1166 H -0.28 0.61 -0.16 -0.55 8.24 7.86 1xtbB1 VAL 1166 HA -0.15 -0.00 0.38 -0.75 4.13 3.60 1xtbB1 VAL 1166 HB -0.20 0.05 -0.02 -0.04 2.12 1.92 1xtbB1 VAL 1166 HG13 -0.14 0.00 -0.18 -0.04 0.97 0.62 1xtbB1 VAL 1166 HG23 -0.38 0.01 -0.09 -0.04 0.95 0.45 1xtbB1 THR 1167 H -0.13 0.62 -0.19 -0.55 8.28 8.03 1xtbB1 THR 1167 HA 0.10 0.04 0.32 -0.75 4.39 4.10 1xtbB1 THR 1167 HB 0.03 0.01 -0.03 -0.04 4.32 4.29 1xtbB1 THR 1167 HG23 0.13 0.02 -0.08 -0.04 1.22 1.25 1xtbB1 GLU 1168 H -0.10 0.43 -0.31 -0.55 8.60 8.07 1xtbB1 GLU 1168 HA 0.09 0.05 0.47 -0.75 4.29 4.14 1xtbB1 GLU 1168 HB2 -0.13 0.08 0.19 -0.04 2.09 2.18 1xtbB1 GLU 1168 HB3 0.07 -0.03 0.05 -0.04 1.99 2.03 1xtbB1 GLU 1168 HG2 -0.07 0.13 0.03 -0.04 2.34 2.39 1xtbB1 GLU 1168 HG3 -0.04 -0.12 -0.03 -0.04 2.34 2.11 1xtbB1 ALA 1169 H -0.05 0.47 -0.07 -0.55 8.40 8.20 1xtbB1 ALA 1169 HA 0.09 -0.00 0.38 -0.75 4.34 4.05 1xtbB1 ALA 1169 HB3 -0.03 -0.04 0.02 -0.04 1.41 1.32 1xtbB1 LEU 1170 H -0.06 0.49 -0.40 -0.55 8.37 7.85 1xtbB1 LEU 1170 HA -0.04 0.15 0.88 -0.75 4.35 4.58 1xtbB1 LEU 1170 HB2 -0.04 0.12 0.01 -0.04 1.64 1.69 1xtbB1 LEU 1170 HB3 -0.05 -0.08 0.11 -0.04 1.64 1.57 1xtbB1 LEU 1170 HG -0.10 0.05 -0.15 -0.04 1.64 1.40 1xtbB1 LEU 1170 HD13 -0.14 -0.02 -0.09 -0.04 0.93 0.64 1xtbB1 LEU 1170 HD23 -0.21 0.01 -0.30 -0.04 0.89 0.36 1xtbB1 LYS 1171 H -0.28 0.30 -0.35 -0.55 8.42 7.53 1xtbB1 LYS 1171 HA -0.04 0.13 0.38 -0.75 4.32 4.04 1xtbB1 LYS 1171 HB2 -0.33 -0.04 0.11 -0.04 1.87 1.57 1xtbB1 LYS 1171 HB3 0.03 -0.06 0.00 -0.04 1.79 1.72 1xtbB1 LYS 1171 HG2 0.06 0.22 0.23 -0.04 1.46 1.93 1xtbB1 LYS 1171 HG3 0.19 -0.10 0.09 -0.04 1.46 1.60 1xtbB1 LYS 1171 HD2 0.14 -0.06 0.04 -0.04 1.69 1.78 1xtbB1 LYS 1171 HD3 0.30 0.07 0.06 -0.04 1.68 2.06 1xtbB1 LYS 1171 HE2 0.11 0.01 -0.19 -0.04 2.99 2.88 1xtbB1 LYS 1171 HE3 0.09 -0.08 0.01 -0.04 2.99 2.96 1xtbB1 PRO 1172 HA -0.14 0.05 0.42 -0.51 4.44 4.26 1xtbB1 PRO 1172 HB2 -0.53 0.03 -0.01 -0.04 2.28 1.73 1xtbB1 PRO 1172 HB3 -0.34 0.02 0.12 -0.04 2.02 1.78 1xtbB1 PRO 1172 HG2 -0.22 -0.01 0.08 -0.04 2.03 1.83 1xtbB1 PRO 1172 HG3 -0.05 0.00 0.06 -0.04 2.03 2.00 1xtbB1 PRO 1172 HD2 -0.36 0.11 -0.16 -0.04 3.68 3.23 1xtbB1 PRO 1172 HD3 -1.15 0.08 0.06 -0.04 3.65 2.60 1xtbB1 TYR 1173 H 0.08 0.51 -0.53 -0.55 8.29 7.80 1xtbB1 TYR 1173 HA -0.08 0.12 0.88 -0.75 4.56 4.72 1xtbB1 TYR 1173 HB2 -0.10 0.12 0.13 -0.04 3.06 3.17 1xtbB1 TYR 1173 HB3 -0.07 -0.02 0.25 -0.04 2.98 3.11 1xtbB1 TYR 1173 HD2 -0.09 0.06 0.02 -0.04 7.15 7.10 1xtbB1 TYR 1173 HE2 -0.06 0.04 0.03 -0.04 6.85 6.83 1xtbB1 SER 1174 H -0.13 0.44 -0.19 -0.55 8.46 8.03 1xtbB1 SER 1174 HA -0.22 0.31 1.06 -0.75 4.49 4.88 1xtbB1 SER 1174 HB2 -1.01 0.09 0.16 -0.04 3.95 3.14 1xtbB1 SER 1174 HB3 -0.77 -0.09 -0.06 -0.04 3.93 2.98 1xtbB1 SER 1175 H -0.09 0.05 -0.12 -0.55 8.46 7.76 1xtbB1 SER 1175 HA -0.05 0.01 0.42 -0.75 4.49 4.11 1xtbB1 SER 1175 HB2 -0.03 -0.02 0.05 -0.04 3.95 3.91 1xtbB1 SER 1175 HB3 -0.05 -0.00 0.14 -0.04 3.93 3.97 1xtbB1 GLY 1176 H -0.02 0.11 0.18 -0.55 8.43 8.15 1xtbB1 GLY 1176 HA2 -0.01 -0.08 0.42 -0.51 4.01 3.83 1xtbB1 GLY 1176 HA3 -0.01 0.10 0.81 -0.51 4.01 4.40 1xtbB1 GLY 1177 H -0.04 0.25 -0.35 -0.55 8.43 7.74 1xtbB1 GLY 1177 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.87 1xtbB1 GLY 1177 HA3 -0.00 0.18 0.42 -0.51 4.01 4.10 1xtbB1 PRO 1178 HA 0.03 0.08 0.55 -0.51 4.44 4.58 1xtbB1 PRO 1178 HB2 -0.02 -0.08 -0.26 -0.04 2.28 1.88 1xtbB1 PRO 1178 HB3 0.01 -0.03 -0.28 -0.04 2.02 1.68 1xtbB1 PRO 1178 HG2 -0.06 -0.07 -0.10 -0.04 2.03 1.77 1xtbB1 PRO 1178 HG3 -0.01 0.19 0.07 -0.04 2.03 2.24 1xtbB1 PRO 1178 HD2 -0.02 0.05 0.07 -0.04 3.68 3.74 1xtbB1 PRO 1178 HD3 -0.02 0.08 0.23 -0.04 3.65 3.90 1xtbB1 ARG 1179 H 0.05 0.48 0.32 -0.55 8.46 8.76 1xtbB1 ARG 1179 HA -0.06 0.05 0.53 -0.75 4.34 4.11 1xtbB1 ARG 1179 HB2 0.16 0.00 0.21 -0.04 1.90 2.23 1xtbB1 ARG 1179 HB3 -0.25 -0.04 0.04 -0.04 1.80 1.51 1xtbB1 ARG 1179 HG2 -0.02 0.00 0.08 -0.04 1.67 1.69 1xtbB1 ARG 1179 HG3 0.05 0.09 0.17 -0.04 1.67 1.95 1xtbB1 ARG 1179 HD2 -0.08 -0.04 0.03 -0.04 3.22 3.08 1xtbB1 ARG 1179 HD3 0.03 -0.04 0.04 -0.04 3.22 3.22 1xtbB1 VAL 1180 H -0.37 0.15 0.21 -0.55 8.24 7.68 1xtbB1 VAL 1180 HA -0.17 0.31 1.14 -0.75 4.13 4.65 1xtbB1 VAL 1180 HB -0.50 -0.06 0.07 -0.04 2.12 1.59 1xtbB1 VAL 1180 HG13 -0.55 -0.03 -0.14 -0.04 0.97 0.21 1xtbB1 VAL 1180 HG23 -0.24 0.07 -0.13 -0.04 0.95 0.61 1xtbB1 TRP 1181 H -0.07 0.76 0.44 -0.55 7.97 8.55 1xtbB1 TRP 1181 HA -0.10 0.17 0.92 -0.75 4.62 4.86 1xtbB1 TRP 1181 HB2 -0.24 -0.06 -0.03 -0.04 3.23 2.86 1xtbB1 TRP 1181 HB3 -0.12 -0.03 -0.02 -0.04 3.23 3.01 1xtbB1 TRP 1181 HD1 -0.21 0.12 -0.30 -0.04 7.22 6.80 1xtbB1 TRP 1181 HE1 -0.09 0.03 -0.16 -0.04 10.20 9.95 1xtbB1 TRP 1181 HE3 -0.03 -0.06 -0.03 -0.04 7.59 7.43 1xtbB1 TRP 1181 HZ2 -0.02 0.05 -0.05 -0.04 7.44 7.38 1xtbB1 TRP 1181 HZ3 -0.00 -0.02 -0.03 -0.04 7.13 7.04 1xtbB1 TRP 1181 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 1xtbB1 PHE 1182 H 0.28 0.22 0.11 -0.55 8.34 8.40 1xtbB1 PHE 1182 HA -0.02 0.30 1.05 -0.75 4.62 5.19 1xtbB1 PHE 1182 HB2 0.02 -0.04 0.08 -0.04 3.15 3.17 1xtbB1 PHE 1182 HB3 -0.02 -0.03 -0.06 -0.04 3.06 2.91 1xtbB1 PHE 1182 HD2 -0.06 0.02 -0.14 -0.04 7.28 7.05 1xtbB1 PHE 1182 HE2 -0.14 0.01 -0.21 -0.04 7.38 7.00 1xtbB1 PHE 1182 HZ -0.13 0.04 -0.34 -0.04 7.32 6.85 1xtbB1 VAL 1183 H -0.05 0.83 0.29 -0.55 8.24 8.76 1xtbB1 VAL 1183 HA -0.72 0.09 0.82 -0.75 4.13 3.56 1xtbB1 VAL 1183 HB -0.10 0.02 0.03 -0.04 2.12 2.03 1xtbB1 VAL 1183 HG13 -0.18 -0.02 -0.24 -0.04 0.97 0.49 1xtbB1 VAL 1183 HG23 -0.12 0.03 -0.21 -0.04 0.95 0.61 1xtbB1 SER 1184 H -0.57 -0.00 0.12 -0.55 8.46 7.46 1xtbB1 SER 1184 HA -0.03 0.27 0.87 -0.75 4.49 4.85 1xtbB1 SER 1184 HB2 0.05 -0.22 0.09 -0.04 3.95 3.83 1xtbB1 SER 1184 HB3 0.05 0.15 -0.11 -0.04 3.93 3.97 1xtbB1 ASN 1185 H 0.54 0.06 0.15 -0.55 8.53 8.74 1xtbB1 ASN 1185 HA 0.08 0.02 0.42 -0.75 4.76 4.52 1xtbB1 ASN 1185 HB2 0.17 0.05 0.18 -0.04 2.88 3.23 1xtbB1 ASN 1185 HB3 0.15 0.08 0.06 -0.04 2.79 3.04 1xtbB1 ASN 1185 HD21 -0.00 0.06 0.06 -0.04 7.03 7.10 1xtbB1 ASN 1185 HD22 -0.03 0.06 0.06 -0.04 7.74 7.79 1xtbB1 ILE 1186 H 0.03 0.09 0.19 -0.55 8.25 8.01 1xtbB1 ILE 1186 HA 0.01 0.19 0.46 -0.75 4.18 4.09 1xtbB1 ILE 1186 HB 0.00 -0.08 0.11 -0.04 1.89 1.88 1xtbB1 ILE 1186 HG12 0.00 0.01 -0.04 -0.04 1.49 1.42 1xtbB1 ILE 1186 HG13 0.01 0.00 -0.14 -0.04 1.21 1.03 1xtbB1 ILE 1186 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.89 1xtbB1 ILE 1186 HD13 -0.00 0.02 0.03 -0.04 0.88 0.88 1xtbB1 ASP 1187 H 0.04 -0.06 -0.11 -0.55 8.40 7.72 1xtbB1 ASP 1187 HA 0.02 0.09 0.37 -0.75 4.63 4.35 1xtbB1 ASP 1187 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 1xtbB1 ASP 1187 HB3 0.03 -0.06 0.11 -0.04 2.70 2.73 1xtbB1 GLY 1188 H 0.02 0.18 0.23 -0.55 8.43 8.31 1xtbB1 GLY 1188 HA2 0.02 0.10 0.32 -0.51 4.01 3.94 1xtbB1 GLY 1188 HA3 0.01 0.10 0.33 -0.51 4.01 3.94 1xtbB1 THR 1189 H 0.02 0.00 -0.62 -0.55 8.28 7.14 1xtbB1 THR 1189 HA 0.02 0.10 0.39 -0.75 4.39 4.14 1xtbB1 THR 1189 HB 0.01 -0.06 0.03 -0.04 4.32 4.25 1xtbB1 THR 1189 HG23 0.00 0.02 -0.16 -0.04 1.22 1.05 1xtbB1 HIS 1190 H 0.11 0.43 -0.10 -0.55 8.41 8.31 1xtbB1 HIS 1190 HA 0.02 0.06 0.34 -0.75 4.63 4.30 1xtbB1 HIS 1190 HB2 0.01 -0.00 0.12 -0.04 3.26 3.36 1xtbB1 HIS 1190 HB3 0.01 0.10 0.01 -0.04 3.20 3.27 1xtbB1 HIS 1190 HD2 0.06 0.06 0.11 -0.04 6.97 7.16 1xtbB1 HIS 1190 HE1 0.05 0.02 0.05 -0.04 7.75 7.83 1xtbB1 ILE 1191 H 0.05 0.21 -0.20 -0.55 8.25 7.77 1xtbB1 ILE 1191 HA -0.08 0.09 0.54 -0.75 4.18 3.98 1xtbB1 ILE 1191 HB -0.05 -0.02 -0.01 -0.04 1.89 1.77 1xtbB1 ILE 1191 HG12 -0.16 0.02 -0.11 -0.04 1.49 1.19 1xtbB1 ILE 1191 HG13 -0.12 -0.03 0.01 -0.04 1.21 1.03 1xtbB1 ILE 1191 HG23 -0.03 0.02 -0.09 -0.04 0.93 0.80 1xtbB1 ILE 1191 HD13 -0.07 -0.02 -0.06 -0.04 0.88 0.70 1xtbB1 ALA 1192 H -0.01 0.45 -0.18 -0.55 8.40 8.11 1xtbB1 ALA 1192 HA -0.09 0.06 0.40 -0.75 4.34 3.96 1xtbB1 ALA 1192 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1xtbB1 LYS 1193 H 0.01 0.57 -0.04 -0.55 8.42 8.40 1xtbB1 LYS 1193 HA -0.02 0.07 0.42 -0.75 4.32 4.04 1xtbB1 LYS 1193 HB2 0.06 0.06 0.05 -0.04 1.87 2.01 1xtbB1 LYS 1193 HB3 0.05 -0.01 0.04 -0.04 1.79 1.83 1xtbB1 LYS 1193 HG2 0.02 0.01 0.07 -0.04 1.46 1.52 1xtbB1 LYS 1193 HG3 0.03 -0.05 0.00 -0.04 1.46 1.40 1xtbB1 LYS 1193 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1xtbB1 LYS 1193 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1xtbB1 LYS 1193 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1xtbB1 LYS 1193 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1xtbB1 THR 1194 H -0.08 0.19 -0.54 -0.55 8.28 7.29 1xtbB1 THR 1194 HA -0.28 0.09 0.49 -0.75 4.39 3.94 1xtbB1 THR 1194 HB -0.21 0.04 0.10 -0.04 4.32 4.20 1xtbB1 THR 1194 HG23 -0.47 -0.02 -0.20 -0.04 1.22 0.49 1xtbB1 LEU 1195 H -0.33 0.61 -0.00 -0.55 8.37 8.10 1xtbB1 LEU 1195 HA -0.74 0.00 0.30 -0.75 4.35 3.16 1xtbB1 LEU 1195 HB2 -0.49 0.09 0.09 -0.04 1.64 1.29 1xtbB1 LEU 1195 HB3 -1.47 -0.01 0.01 -0.04 1.64 0.13 1xtbB1 LEU 1195 HG -0.43 0.15 0.08 -0.04 1.64 1.40 1xtbB1 LEU 1195 HD13 -0.58 -0.03 -0.09 -0.04 0.93 0.20 1xtbB1 LEU 1195 HD23 -1.03 -0.02 -0.06 -0.04 0.89 -0.26 1xtbB1 ALA 1196 H -0.18 0.28 -0.53 -0.55 8.40 7.42 1xtbB1 ALA 1196 HA 0.02 0.04 0.39 -0.75 4.34 4.04 1xtbB1 ALA 1196 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1xtbB1 CYS 1197 H -0.26 0.45 -0.52 -0.55 8.50 7.62 1xtbB1 CYS 1197 HA -0.01 0.14 0.78 -0.75 4.58 4.74 1xtbB1 CYS 1197 HB2 -0.49 0.08 0.06 -0.04 2.97 2.58 1xtbB1 CYS 1197 HB3 0.07 -0.08 0.15 -0.04 2.97 3.07 1xtbB1 LEU 1198 H -0.08 0.46 -0.31 -0.55 8.37 7.88 1xtbB1 LEU 1198 HA -0.03 0.19 1.00 -0.75 4.35 4.75 1xtbB1 LEU 1198 HB2 -0.16 0.05 -0.08 -0.04 1.64 1.40 1xtbB1 LEU 1198 HB3 -0.01 -0.06 -0.12 -0.04 1.64 1.41 1xtbB1 LEU 1198 HG -0.72 0.20 -0.30 -0.04 1.64 0.78 1xtbB1 LEU 1198 HD13 -0.65 -0.04 -0.24 -0.04 0.93 -0.04 1xtbB1 LEU 1198 HD23 -0.71 0.04 -0.21 -0.04 0.89 -0.03 1xtbB1 ASN 1199 H 0.14 0.19 0.05 -0.55 8.53 8.36 1xtbB1 ASN 1199 HA 0.19 0.26 0.82 -0.75 4.76 5.27 1xtbB1 ASN 1199 HB2 0.10 0.09 -0.01 -0.04 2.88 3.02 1xtbB1 ASN 1199 HB3 0.11 -0.06 0.14 -0.04 2.79 2.95 1xtbB1 ASN 1199 HD21 0.03 0.01 -0.00 -0.04 7.03 7.02 1xtbB1 ASN 1199 HD22 0.05 0.05 -0.01 -0.04 7.74 7.79 1xtbB1 PRO 1200 HA 0.48 0.08 0.39 -0.51 4.44 4.88 1xtbB1 PRO 1200 HB2 -0.05 0.03 0.05 -0.04 2.28 2.27 1xtbB1 PRO 1200 HB3 -0.71 0.06 0.12 -0.04 2.02 1.45 1xtbB1 PRO 1200 HG2 -0.06 -0.04 0.08 -0.04 2.03 1.97 1xtbB1 PRO 1200 HG3 -0.44 0.10 0.10 -0.04 2.03 1.75 1xtbB1 PRO 1200 HD2 0.02 0.09 0.25 -0.04 3.68 4.00 1xtbB1 PRO 1200 HD3 -0.20 0.24 0.12 -0.04 3.65 3.77 1xtbB1 GLU 1201 H 0.11 0.07 -0.39 -0.55 8.60 7.84 1xtbB1 GLU 1201 HA 0.08 0.02 0.41 -0.75 4.29 4.05 1xtbB1 GLU 1201 HB2 0.01 0.00 0.01 -0.04 2.09 2.07 1xtbB1 GLU 1201 HB3 -0.08 -0.02 0.00 -0.04 1.99 1.85 1xtbB1 GLU 1201 HG2 -0.50 -0.00 -0.02 -0.04 2.34 1.78 1xtbB1 GLU 1201 HG3 -0.04 -0.03 0.00 -0.04 2.34 2.24 1xtbB1 SER 1202 H 0.18 0.32 -0.17 -0.55 8.46 8.24 1xtbB1 SER 1202 HA 0.19 0.35 0.95 -0.75 4.49 5.23 1xtbB1 SER 1202 HB2 0.09 -0.13 0.34 -0.04 3.95 4.21 1xtbB1 SER 1202 HB3 0.08 0.01 -0.02 -0.04 3.93 3.97 1xtbB1 SER 1203 H 0.32 0.31 -0.16 -0.55 8.46 8.38 1xtbB1 SER 1203 HA -0.03 0.22 1.05 -0.75 4.49 4.97 1xtbB1 SER 1203 HB2 0.31 0.01 0.02 -0.04 3.95 4.24 1xtbB1 SER 1203 HB3 -0.38 -0.04 -0.12 -0.04 3.93 3.34 1xtbB1 LEU 1204 H -0.22 0.63 0.34 -0.55 8.37 8.57 1xtbB1 LEU 1204 HA -0.05 0.28 0.98 -0.75 4.35 4.80 1xtbB1 LEU 1204 HB2 -0.09 0.06 -0.09 -0.04 1.64 1.48 1xtbB1 LEU 1204 HB3 -0.15 -0.04 0.15 -0.04 1.64 1.56 1xtbB1 LEU 1204 HG -0.23 -0.03 -0.13 -0.04 1.64 1.21 1xtbB1 LEU 1204 HD13 -0.09 -0.04 -0.46 -0.04 0.93 0.29 1xtbB1 LEU 1204 HD23 -0.04 0.08 -0.24 -0.04 0.89 0.65 1xtbB1 PHE 1205 H -0.18 0.89 0.34 -0.55 8.34 8.84 1xtbB1 PHE 1205 HA -0.22 0.12 0.94 -0.75 4.62 4.71 1xtbB1 PHE 1205 HB2 -1.17 0.06 0.18 -0.04 3.15 2.18 1xtbB1 PHE 1205 HB3 -0.26 -0.06 0.01 -0.04 3.06 2.70 1xtbB1 PHE 1205 HD2 -0.50 0.11 -0.05 -0.04 7.28 6.80 1xtbB1 PHE 1205 HE2 -0.02 -0.00 -0.11 -0.04 7.38 7.21 1xtbB1 PHE 1205 HZ -0.29 0.01 -0.12 -0.04 7.32 6.87 1xtbB1 ILE 1206 H -0.04 0.76 0.35 -0.55 8.25 8.77 1xtbB1 ILE 1206 HA 0.01 0.22 0.87 -0.75 4.18 4.53 1xtbB1 ILE 1206 HB -0.11 -0.07 0.09 -0.04 1.89 1.77 1xtbB1 ILE 1206 HG12 -0.10 0.06 -0.24 -0.04 1.49 1.17 1xtbB1 ILE 1206 HG13 -0.12 0.07 -0.40 -0.04 1.21 0.72 1xtbB1 ILE 1206 HG23 -0.08 -0.04 -0.26 -0.04 0.93 0.51 1xtbB1 ILE 1206 HD13 -0.15 -0.02 -0.21 -0.04 0.88 0.45 1xtbB1 ILE 1207 H 0.12 0.78 0.30 -0.55 8.25 8.91 1xtbB1 ILE 1207 HA -0.00 0.18 0.86 -0.75 4.18 4.46 1xtbB1 ILE 1207 HB 0.25 -0.05 0.21 -0.04 1.89 2.25 1xtbB1 ILE 1207 HG12 0.27 0.17 -0.00 -0.04 1.49 1.88 1xtbB1 ILE 1207 HG13 -0.03 0.00 -0.06 -0.04 1.21 1.08 1xtbB1 ILE 1207 HG23 -0.42 -0.02 -0.14 -0.04 0.93 0.30 1xtbB1 ILE 1207 HD13 0.13 -0.00 -0.15 -0.04 0.88 0.81 1xtbB1 ALA 1208 H -0.01 0.75 0.33 -0.55 8.40 8.92 1xtbB1 ALA 1208 HA 0.09 0.11 0.91 -0.75 4.34 4.70 1xtbB1 ALA 1208 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 1xtbB1 SER 1209 H 0.22 0.78 0.22 -0.55 8.46 9.13 1xtbB1 SER 1209 HA 0.07 -0.04 0.64 -0.75 4.49 4.41 1xtbB1 SER 1209 HB2 -0.15 0.22 -0.13 -0.04 3.95 3.85 1xtbB1 SER 1209 HB3 -0.11 0.14 -0.03 -0.04 3.93 3.88 1xtbB1 LYS 1210 H 0.19 0.14 0.14 -0.55 8.42 8.34 1xtbB1 LYS 1210 HA -0.18 0.08 0.40 -0.75 4.32 3.86 1xtbB1 LYS 1210 HB2 0.35 0.04 0.11 -0.04 1.87 2.32 1xtbB1 LYS 1210 HB3 0.07 -0.10 0.15 -0.04 1.79 1.87 1xtbB1 LYS 1210 HG2 -0.13 0.02 -0.22 -0.04 1.46 1.08 1xtbB1 LYS 1210 HG3 -0.40 0.02 -0.08 -0.04 1.46 0.95 1xtbB1 LYS 1210 HD2 0.22 0.05 0.00 -0.04 1.69 1.93 1xtbB1 LYS 1210 HD3 0.05 -0.08 0.00 -0.04 1.68 1.62 1xtbB1 LYS 1210 HE2 -0.04 -0.04 -0.06 -0.04 2.99 2.80 1xtbB1 LYS 1210 HE3 -0.05 0.05 -0.16 -0.04 2.99 2.79 1xtbB1 THR 1211 H 0.02 -0.01 -0.03 -0.55 8.28 7.71 1xtbB1 THR 1211 HA -0.02 0.21 0.56 -0.75 4.39 4.39 1xtbB1 THR 1211 HB 0.01 0.13 0.00 -0.04 4.32 4.42 1xtbB1 THR 1211 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1xtbB1 PHE 1212 H 0.06 -0.11 -0.23 -0.55 8.34 7.50 1xtbB1 PHE 1212 HA -0.06 0.03 0.19 -0.75 4.62 4.03 1xtbB1 PHE 1212 HB2 -0.07 -0.05 -0.37 -0.04 3.15 2.63 1xtbB1 PHE 1212 HB3 -0.05 0.07 0.20 -0.04 3.06 3.24 1xtbB1 PHE 1212 HD2 -0.05 0.05 -0.09 -0.04 7.28 7.15 1xtbB1 PHE 1212 HE2 -0.13 0.12 -0.09 -0.04 7.38 7.24 1xtbB1 PHE 1212 HZ -0.30 0.08 -0.09 -0.04 7.32 6.98 1xtbB1 THR 1213 H -0.02 -0.22 -0.21 -0.55 8.28 7.29 1xtbB1 THR 1213 HA -0.02 0.35 0.79 -0.75 4.39 4.75 1xtbB1 THR 1213 HB 0.01 0.05 0.04 -0.04 4.32 4.38 1xtbB1 THR 1213 HG23 0.05 0.08 -0.26 -0.04 1.22 1.05 1xtbB1 THR 1214 H -0.07 -0.16 0.04 -0.55 8.28 7.55 1xtbB1 THR 1214 HA -0.03 0.10 0.42 -0.75 4.39 4.13 1xtbB1 THR 1214 HB -0.08 -0.02 0.13 -0.04 4.32 4.31 1xtbB1 THR 1214 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.10 1xtbB1 GLN 1215 H -0.03 0.16 0.20 -0.55 8.47 8.26 1xtbB1 GLN 1215 HA -0.04 0.17 0.28 -0.75 4.36 4.02 1xtbB1 GLN 1215 HB2 -0.01 0.07 0.16 -0.04 2.15 2.32 1xtbB1 GLN 1215 HB3 -0.01 -0.08 0.10 -0.04 2.02 1.99 1xtbB1 GLN 1215 HG2 -0.01 -0.01 -0.17 -0.04 2.40 2.17 1xtbB1 GLN 1215 HG3 -0.01 0.06 0.03 -0.04 2.39 2.43 1xtbB1 GLN 1215 HE21 0.01 0.05 -0.02 -0.04 6.97 6.96 1xtbB1 GLN 1215 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 1xtbB1 GLU 1216 H -0.03 0.04 -0.11 -0.55 8.60 7.95 1xtbB1 GLU 1216 HA -0.02 0.12 0.37 -0.75 4.29 4.00 1xtbB1 GLU 1216 HB2 -0.03 -0.12 0.03 -0.04 2.09 1.94 1xtbB1 GLU 1216 HB3 -0.01 0.23 -0.11 -0.04 1.99 2.06 1xtbB1 GLU 1216 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 1xtbB1 GLU 1216 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 1xtbB1 THR 1217 H -0.07 -0.02 -0.26 -0.55 8.28 7.38 1xtbB1 THR 1217 HA -0.09 0.13 0.26 -0.75 4.39 3.93 1xtbB1 THR 1217 HB -0.17 -0.04 0.01 -0.04 4.32 4.07 1xtbB1 THR 1217 HG23 -0.21 0.06 -0.25 -0.04 1.22 0.78 1xtbB1 ILE 1218 H -0.16 0.55 -0.20 -0.55 8.25 7.89 1xtbB1 ILE 1218 HA -0.33 0.06 0.30 -0.75 4.18 3.46 1xtbB1 ILE 1218 HB -0.09 0.04 -0.11 -0.04 1.89 1.69 1xtbB1 ILE 1218 HG12 -0.21 0.06 -0.37 -0.04 1.49 0.93 1xtbB1 ILE 1218 HG13 -0.14 0.07 -0.29 -0.04 1.21 0.81 1xtbB1 ILE 1218 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 1xtbB1 ILE 1218 HD13 -0.67 -0.05 -0.27 -0.04 0.88 -0.15 1xtbB1 THR 1219 H -0.06 0.53 -0.26 -0.55 8.28 7.95 1xtbB1 THR 1219 HA -0.00 0.05 0.40 -0.75 4.39 4.09 1xtbB1 THR 1219 HB -0.02 0.04 0.12 -0.04 4.32 4.42 1xtbB1 THR 1219 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1xtbB1 ASN 1220 H -0.05 0.57 -0.14 -0.55 8.53 8.36 1xtbB1 ASN 1220 HA -0.02 0.02 0.39 -0.75 4.76 4.39 1xtbB1 ASN 1220 HB2 -0.06 0.07 0.07 -0.04 2.88 2.93 1xtbB1 ASN 1220 HB3 -0.04 -0.04 -0.12 -0.04 2.79 2.54 1xtbB1 ASN 1220 HD21 -0.01 0.25 -0.47 -0.04 7.03 6.76 1xtbB1 ASN 1220 HD22 -0.04 -0.07 -0.36 -0.04 7.74 7.23 1xtbB1 ALA 1221 H -0.09 0.62 -0.22 -0.55 8.40 8.17 1xtbB1 ALA 1221 HA 0.04 0.00 0.35 -0.75 4.34 3.98 1xtbB1 ALA 1221 HB3 -0.32 0.03 0.05 -0.04 1.41 1.13 1xtbB1 LYS 1222 H 0.07 0.64 -0.12 -0.55 8.42 8.45 1xtbB1 LYS 1222 HA 0.21 0.04 0.40 -0.75 4.32 4.22 1xtbB1 LYS 1222 HB2 0.07 0.07 0.14 -0.04 1.87 2.11 1xtbB1 LYS 1222 HB3 0.07 -0.04 0.02 -0.04 1.79 1.80 1xtbB1 LYS 1222 HG2 0.30 0.01 0.03 -0.04 1.46 1.75 1xtbB1 LYS 1222 HG3 0.20 0.17 0.08 -0.04 1.46 1.87 1xtbB1 LYS 1222 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 1xtbB1 LYS 1222 HD3 0.12 -0.01 -0.04 -0.04 1.68 1.72 1xtbB1 LYS 1222 HE2 0.04 -0.03 -0.28 -0.04 2.99 2.68 1xtbB1 LYS 1222 HE3 0.04 0.00 -0.06 -0.04 2.99 2.93 1xtbB1 THR 1223 H 0.04 0.49 -0.30 -0.55 8.28 7.97 1xtbB1 THR 1223 HA 0.05 0.02 0.43 -0.75 4.39 4.14 1xtbB1 THR 1223 HB 0.00 0.11 0.15 -0.04 4.32 4.54 1xtbB1 THR 1223 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.05 1xtbB1 ALA 1224 H 0.03 0.54 -0.16 -0.55 8.40 8.26 1xtbB1 ALA 1224 HA -0.01 0.02 0.43 -0.75 4.34 4.02 1xtbB1 ALA 1224 HB3 -0.40 0.02 0.06 -0.04 1.41 1.05 1xtbB1 LYS 1225 H 0.11 0.60 -0.09 -0.55 8.42 8.49 1xtbB1 LYS 1225 HA 0.07 0.01 0.37 -0.75 4.32 4.02 1xtbB1 LYS 1225 HB2 -0.22 0.06 0.08 -0.04 1.87 1.74 1xtbB1 LYS 1225 HB3 -0.11 0.08 0.11 -0.04 1.79 1.83 1xtbB1 LYS 1225 HG2 -0.23 -0.04 -0.12 -0.04 1.46 1.03 1xtbB1 LYS 1225 HG3 -0.60 -0.05 0.03 -0.04 1.46 0.80 1xtbB1 LYS 1225 HD2 -0.59 0.01 0.01 -0.04 1.69 1.08 1xtbB1 LYS 1225 HD3 -1.15 -0.01 -0.04 -0.04 1.68 0.44 1xtbB1 LYS 1225 HE2 -0.42 -0.05 0.01 -0.04 2.99 2.50 1xtbB1 LYS 1225 HE3 -0.31 -0.06 -0.02 -0.04 2.99 2.57 1xtbB1 ASP 1226 H 0.07 0.56 -0.19 -0.55 8.40 8.29 1xtbB1 ASP 1226 HA 0.00 0.01 0.37 -0.75 4.63 4.27 1xtbB1 ASP 1226 HB2 0.08 0.08 0.14 -0.04 2.71 2.97 1xtbB1 ASP 1226 HB3 0.04 -0.04 -0.02 -0.04 2.70 2.63 1xtbB1 TRP 1227 H 0.29 0.53 -0.18 -0.55 7.97 8.07 1xtbB1 TRP 1227 HA 0.01 -0.01 0.37 -0.75 4.62 4.23 1xtbB1 TRP 1227 HB2 0.02 -0.01 0.12 -0.04 3.23 3.32 1xtbB1 TRP 1227 HB3 0.03 0.13 0.21 -0.04 3.23 3.56 1xtbB1 TRP 1227 HD1 0.02 -0.04 -0.00 -0.04 7.22 7.15 1xtbB1 TRP 1227 HE1 0.02 0.04 -0.05 -0.04 10.20 10.17 1xtbB1 TRP 1227 HE3 0.15 0.14 -0.04 -0.04 7.59 7.80 1xtbB1 TRP 1227 HZ2 0.04 0.26 -0.05 -0.04 7.44 7.66 1xtbB1 TRP 1227 HZ3 0.52 0.01 -0.10 -0.04 7.13 7.52 1xtbB1 TRP 1227 HH2 0.13 -0.12 -0.45 -0.04 7.19 6.71 1xtbB1 PHE 1228 H 0.49 0.66 -0.19 -0.55 8.34 8.74 1xtbB1 PHE 1228 HA -0.50 -0.01 0.45 -0.75 4.62 3.81 1xtbB1 PHE 1228 HB2 0.41 0.02 0.09 -0.04 3.15 3.62 1xtbB1 PHE 1228 HB3 0.19 0.11 0.20 -0.04 3.06 3.52 1xtbB1 PHE 1228 HD2 0.02 0.00 -0.00 -0.04 7.28 7.26 1xtbB1 PHE 1228 HE2 -0.29 0.03 -0.16 -0.04 7.38 6.92 1xtbB1 PHE 1228 HZ -0.17 -0.02 -0.09 -0.04 7.32 6.99 1xtbB1 LEU 1229 H 0.04 0.80 0.02 -0.55 8.37 8.69 1xtbB1 LEU 1229 HA -0.50 -0.21 0.36 -0.75 4.35 3.25 1xtbB1 LEU 1229 HB2 -0.08 0.14 0.08 -0.04 1.64 1.73 1xtbB1 LEU 1229 HB3 -0.14 -0.01 -0.02 -0.04 1.64 1.43 1xtbB1 LEU 1229 HG 0.08 0.10 0.04 -0.04 1.64 1.83 1xtbB1 LEU 1229 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 1xtbB1 LEU 1229 HD23 -0.10 -0.04 -0.25 -0.04 0.89 0.46 1xtbB1 LEU 1230 H -0.23 0.35 -0.76 -0.55 8.37 7.18 1xtbB1 LEU 1230 HA -0.15 -0.02 0.35 -0.75 4.35 3.77 1xtbB1 LEU 1230 HB2 -0.19 0.20 0.18 -0.04 1.64 1.79 1xtbB1 LEU 1230 HB3 -0.26 -0.03 -0.02 -0.04 1.64 1.29 1xtbB1 LEU 1230 HG -0.10 -0.04 0.04 -0.04 1.64 1.50 1xtbB1 LEU 1230 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.80 1xtbB1 LEU 1230 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 1xtbB1 SER 1231 H -0.46 0.35 -0.19 -0.55 8.46 7.61 1xtbB1 SER 1231 HA -0.21 0.11 0.68 -0.75 4.49 4.32 1xtbB1 SER 1231 HB2 -0.47 0.08 0.20 -0.04 3.95 3.72 1xtbB1 SER 1231 HB3 -0.19 -0.06 -0.00 -0.04 3.93 3.63 1xtbB1 ALA 1232 H -0.75 0.43 0.11 -0.55 8.40 7.65 1xtbB1 ALA 1232 HA -0.81 0.01 0.36 -0.75 4.34 3.14 1xtbB1 ALA 1232 HB3 -1.28 -0.05 0.04 -0.04 1.41 0.07 1xtbB1 LYS 1233 H -0.40 0.05 -0.00 -0.55 8.42 7.51 1xtbB1 LYS 1233 HA -0.18 0.22 0.28 -0.75 4.32 3.89 1xtbB1 LYS 1233 HB2 -0.17 1.24 1.06 -0.04 1.87 3.96 1xtbB1 LYS 1233 HB3 -0.12 -0.19 0.15 -0.04 1.79 1.60 1xtbB1 LYS 1233 HG2 -0.08 -0.12 0.02 -0.04 1.46 1.24 1xtbB1 LYS 1233 HG3 -0.10 -0.07 0.03 -0.04 1.46 1.28 1xtbB1 LYS 1233 HD2 -0.14 0.19 -0.35 -0.04 1.69 1.35 1xtbB1 LYS 1233 HD3 -0.09 -0.06 -0.01 -0.04 1.68 1.48 1xtbB1 LYS 1233 HE2 -0.09 -0.07 -0.01 -0.04 2.99 2.78 1xtbB1 LYS 1233 HE3 -0.10 0.14 -0.00 -0.04 2.99 2.99 1xtbB1 ASP 1234 H -0.17 0.16 -0.12 -0.55 8.40 7.73 1xtbB1 ASP 1234 HA -0.07 0.24 0.78 -0.75 4.63 4.82 1xtbB1 ASP 1234 HB2 -0.05 0.08 0.04 -0.04 2.71 2.74 1xtbB1 ASP 1234 HB3 -0.07 0.06 0.12 -0.04 2.70 2.77 1xtbB1 PRO 1235 HA -0.05 0.09 0.35 -0.51 4.44 4.33 1xtbB1 PRO 1235 HB2 -0.04 0.04 0.01 -0.04 2.28 2.25 1xtbB1 PRO 1235 HB3 -0.07 0.07 0.14 -0.04 2.02 2.13 1xtbB1 PRO 1235 HG2 -0.04 0.02 0.09 -0.04 2.03 2.06 1xtbB1 PRO 1235 HG3 -0.05 0.08 0.12 -0.04 2.03 2.13 1xtbB1 PRO 1235 HD2 -0.04 0.05 0.25 -0.04 3.68 3.90 1xtbB1 PRO 1235 HD3 -0.06 0.31 0.32 -0.04 3.65 4.18 1xtbB1 SER 1236 H -0.01 0.02 -0.72 -0.55 8.46 7.20 1xtbB1 SER 1236 HA 0.02 0.13 0.35 -0.75 4.49 4.24 1xtbB1 SER 1236 HB2 0.02 0.03 0.07 -0.04 3.95 4.03 1xtbB1 SER 1236 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1xtbB1 THR 1237 H 0.05 0.43 -0.13 -0.55 8.28 8.08 1xtbB1 THR 1237 HA 0.19 0.13 0.48 -0.75 4.39 4.44 1xtbB1 THR 1237 HB 0.31 -0.02 0.09 -0.04 4.32 4.66 1xtbB1 THR 1237 HG23 -0.01 0.00 0.04 -0.04 1.22 1.21 1xtbB1 VAL 1238 H 0.16 0.28 -0.33 -0.55 8.24 7.80 1xtbB1 VAL 1238 HA 0.26 0.02 0.33 -0.75 4.13 3.98 1xtbB1 VAL 1238 HB 0.02 0.17 0.13 -0.04 2.12 2.40 1xtbB1 VAL 1238 HG13 -0.24 0.00 -0.16 -0.04 0.97 0.54 1xtbB1 VAL 1238 HG23 -0.04 -0.02 0.04 -0.04 0.95 0.89 1xtbB1 ALA 1239 H 0.15 0.23 -0.32 -0.55 8.40 7.92 1xtbB1 ALA 1239 HA 0.20 0.08 0.41 -0.75 4.34 4.28 1xtbB1 ALA 1239 HB3 0.11 0.02 0.11 -0.04 1.41 1.60 1xtbB1 LYS 1240 H 0.30 0.40 -0.50 -0.55 8.42 8.07 1xtbB1 LYS 1240 HA 0.38 0.15 0.75 -0.75 4.32 4.84 1xtbB1 LYS 1240 HB2 0.30 0.08 0.10 -0.04 1.87 2.31 1xtbB1 LYS 1240 HB3 -0.01 0.10 0.11 -0.04 1.79 1.96 1xtbB1 LYS 1240 HG2 -0.18 0.01 -0.03 -0.04 1.46 1.22 1xtbB1 LYS 1240 HG3 0.07 -0.08 -0.08 -0.04 1.46 1.33 1xtbB1 LYS 1240 HD2 0.16 -0.08 -0.03 -0.04 1.69 1.69 1xtbB1 LYS 1240 HD3 -0.03 0.18 -0.14 -0.04 1.68 1.64 1xtbB1 LYS 1240 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.79 1xtbB1 LYS 1240 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1xtbB1 HIS 1241 H 0.39 0.32 -0.05 -0.55 8.41 8.53 1xtbB1 HIS 1241 HA 0.20 0.24 1.05 -0.75 4.63 5.36 1xtbB1 HIS 1241 HB2 -0.37 -0.06 0.09 -0.04 3.26 2.88 1xtbB1 HIS 1241 HB3 -0.28 -0.02 0.22 -0.04 3.20 3.07 1xtbB1 HIS 1241 HD2 0.46 0.15 -0.03 -0.04 6.97 7.50 1xtbB1 HIS 1241 HE1 0.30 0.19 -0.00 -0.04 7.75 8.20 1xtbB1 PHE 1242 H 0.42 0.39 0.10 -0.55 8.34 8.69 1xtbB1 PHE 1242 HA 0.19 0.29 1.07 -0.75 4.62 5.42 1xtbB1 PHE 1242 HB2 0.16 0.07 0.04 -0.04 3.15 3.38 1xtbB1 PHE 1242 HB3 0.24 -0.06 -0.09 -0.04 3.06 3.12 1xtbB1 PHE 1242 HD2 0.08 -0.02 -0.13 -0.04 7.28 7.17 1xtbB1 PHE 1242 HE2 -0.46 -0.03 -0.07 -0.04 7.38 6.78 1xtbB1 PHE 1242 HZ -0.33 0.01 -0.38 -0.04 7.32 6.58 1xtbB1 VAL 1243 H 0.15 0.54 0.36 -0.55 8.24 8.74 1xtbB1 VAL 1243 HA 0.13 0.23 0.88 -0.75 4.13 4.62 1xtbB1 VAL 1243 HB 0.07 0.14 0.17 -0.04 2.12 2.46 1xtbB1 VAL 1243 HG13 -0.23 0.00 -0.19 -0.04 0.97 0.51 1xtbB1 VAL 1243 HG23 -0.12 -0.01 -0.14 -0.04 0.95 0.64 1xtbB1 ALA 1244 H 0.12 0.64 0.35 -0.55 8.40 8.96 1xtbB1 ALA 1244 HA 0.16 0.19 1.07 -0.75 4.34 5.01 1xtbB1 ALA 1244 HB3 0.04 -0.01 -0.09 -0.04 1.41 1.31 1xtbB1 LEU 1245 H 0.16 0.65 0.18 -0.55 8.37 8.81 1xtbB1 LEU 1245 HA 0.18 0.38 0.89 -0.75 4.35 5.05 1xtbB1 LEU 1245 HB2 0.09 -0.17 0.17 -0.04 1.64 1.68 1xtbB1 LEU 1245 HB3 0.04 -0.05 -0.17 -0.04 1.64 1.42 1xtbB1 LEU 1245 HG 0.00 -0.00 -0.23 -0.04 1.64 1.37 1xtbB1 LEU 1245 HD13 -0.11 0.04 -0.07 -0.04 0.93 0.75 1xtbB1 LEU 1245 HD23 -0.14 0.04 -0.23 -0.04 0.89 0.51 1xtbB1 SER 1246 H 0.07 0.45 0.01 -0.55 8.46 8.43 1xtbB1 SER 1246 HA 0.01 0.03 0.51 -0.75 4.49 4.28 1xtbB1 SER 1246 HB2 0.22 0.12 -0.26 -0.04 3.95 3.99 1xtbB1 SER 1246 HB3 -0.18 0.00 -0.24 -0.04 3.93 3.47 1xtbB1 THR 1247 H -0.31 0.40 0.28 -0.55 8.28 8.09 1xtbB1 THR 1247 HA -0.45 0.19 0.86 -0.75 4.39 4.24 1xtbB1 THR 1247 HB -0.39 0.00 0.16 -0.04 4.32 4.04 1xtbB1 THR 1247 HG23 -1.04 -0.01 -0.27 -0.04 1.22 -0.14 1xtbB1 ASN 1248 H -0.18 0.07 0.05 -0.55 8.53 7.92 1xtbB1 ASN 1248 HA -0.11 0.15 0.79 -0.75 4.76 4.84 1xtbB1 ASN 1248 HB2 -0.04 0.11 0.11 -0.04 2.88 3.02 1xtbB1 ASN 1248 HB3 -0.04 -0.01 0.13 -0.04 2.79 2.83 1xtbB1 ASN 1248 HD21 0.02 -0.02 0.02 -0.04 7.03 7.00 1xtbB1 ASN 1248 HD22 0.01 0.15 0.11 -0.04 7.74 7.97 1xtbB1 THR 1249 H -0.12 0.34 0.06 -0.55 8.28 8.01 1xtbB1 THR 1249 HA -0.16 0.09 0.27 -0.75 4.39 3.82 1xtbB1 THR 1249 HB -0.07 -0.01 0.10 -0.04 4.32 4.30 1xtbB1 THR 1249 HG23 -0.07 0.02 -0.07 -0.04 1.22 1.06 1xtbB1 ALA 1250 H -0.06 0.09 -0.08 -0.55 8.40 7.80 1xtbB1 ALA 1250 HA -0.04 0.12 0.38 -0.75 4.34 4.05 1xtbB1 ALA 1250 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1xtbB1 LYS 1251 H -0.05 0.06 -0.24 -0.55 8.42 7.64 1xtbB1 LYS 1251 HA 0.06 0.10 0.46 -0.75 4.32 4.19 1xtbB1 LYS 1251 HB2 0.05 0.02 0.10 -0.04 1.87 1.99 1xtbB1 LYS 1251 HB3 0.30 0.12 0.00 -0.04 1.79 2.17 1xtbB1 LYS 1251 HG2 0.04 -0.11 -0.00 -0.04 1.46 1.34 1xtbB1 LYS 1251 HG3 0.10 0.05 -0.04 -0.04 1.46 1.53 1xtbB1 LYS 1251 HD2 0.12 0.07 0.00 -0.04 1.69 1.85 1xtbB1 LYS 1251 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.68 1xtbB1 LYS 1251 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.90 1xtbB1 LYS 1251 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 1xtbB1 VAL 1252 H -0.32 0.44 -0.14 -0.55 8.24 7.68 1xtbB1 VAL 1252 HA -0.75 0.01 0.32 -0.75 4.13 2.96 1xtbB1 VAL 1252 HB -0.29 0.07 0.05 -0.04 2.12 1.92 1xtbB1 VAL 1252 HG13 -0.19 0.05 -0.28 -0.04 0.97 0.50 1xtbB1 VAL 1252 HG23 -0.93 0.03 -0.12 -0.04 0.95 -0.11 1xtbB1 LYS 1253 H -0.09 0.44 -0.22 -0.55 8.42 7.99 1xtbB1 LYS 1253 HA -0.02 0.37 0.46 -0.75 4.32 4.38 1xtbB1 LYS 1253 HB2 -0.02 0.06 0.11 -0.04 1.87 1.98 1xtbB1 LYS 1253 HB3 -0.02 -0.04 0.00 -0.04 1.79 1.69 1xtbB1 LYS 1253 HG2 -0.05 -0.00 0.06 -0.04 1.46 1.43 1xtbB1 LYS 1253 HG3 -0.07 0.33 0.09 -0.04 1.46 1.77 1xtbB1 LYS 1253 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 1xtbB1 LYS 1253 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 1xtbB1 LYS 1253 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.90 1xtbB1 LYS 1253 HE3 -0.05 -0.10 -0.10 -0.04 2.99 2.70 1xtbB1 GLU 1254 H 0.01 0.41 -0.15 -0.55 8.60 8.32 1xtbB1 GLU 1254 HA 0.02 -0.01 0.35 -0.75 4.29 3.90 1xtbB1 GLU 1254 HB2 0.04 -0.01 0.13 -0.04 2.09 2.21 1xtbB1 GLU 1254 HB3 0.09 0.08 0.20 -0.04 1.99 2.32 1xtbB1 GLU 1254 HG2 0.09 0.03 -0.16 -0.04 2.34 2.25 1xtbB1 GLU 1254 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 1xtbB1 PHE 1255 H 0.22 0.41 -0.41 -0.55 8.34 8.01 1xtbB1 PHE 1255 HA 0.05 0.01 0.42 -0.75 4.62 4.34 1xtbB1 PHE 1255 HB2 0.33 -0.04 0.04 -0.04 3.15 3.45 1xtbB1 PHE 1255 HB3 0.14 0.11 0.08 -0.04 3.06 3.34 1xtbB1 PHE 1255 HD2 0.08 0.00 -0.12 -0.04 7.28 7.20 1xtbB1 PHE 1255 HE2 -0.07 -0.01 -0.14 -0.04 7.38 7.11 1xtbB1 PHE 1255 HZ -0.12 0.07 -0.27 -0.04 7.32 6.96 1xtbB1 GLY 1256 H 0.05 0.33 -0.19 -0.55 8.43 8.08 1xtbB1 GLY 1256 HA2 -0.08 0.01 0.22 -0.51 4.01 3.65 1xtbB1 GLY 1256 HA3 -0.24 0.15 0.89 -0.51 4.01 4.30 1xtbB1 ILE 1257 H 0.13 0.28 0.10 -0.55 8.25 8.21 1xtbB1 ILE 1257 HA 0.10 0.16 0.73 -0.75 4.18 4.42 1xtbB1 ILE 1257 HB 0.10 -0.02 -0.03 -0.04 1.89 1.90 1xtbB1 ILE 1257 HG12 0.30 0.17 -0.26 -0.04 1.49 1.66 1xtbB1 ILE 1257 HG13 0.49 -0.05 -0.27 -0.04 1.21 1.34 1xtbB1 ILE 1257 HG23 0.09 0.04 -0.24 -0.04 0.93 0.78 1xtbB1 ILE 1257 HD13 0.34 -0.06 -0.36 -0.04 0.88 0.77 1xtbB1 ASP 1258 H 0.05 0.19 0.13 -0.55 8.40 8.22 1xtbB1 ASP 1258 HA -0.01 0.10 0.61 -0.75 4.63 4.58 1xtbB1 ASP 1258 HB2 0.00 -0.04 0.10 -0.04 2.71 2.73 1xtbB1 ASP 1258 HB3 0.03 0.01 0.09 -0.04 2.70 2.78 1xtbB1 PRO 1259 HA -0.09 -0.02 0.42 -0.51 4.44 4.23 1xtbB1 PRO 1259 HB2 -0.05 0.06 0.02 -0.04 2.28 2.26 1xtbB1 PRO 1259 HB3 -0.07 -0.01 0.13 -0.04 2.02 2.03 1xtbB1 PRO 1259 HG2 -0.03 0.05 0.05 -0.04 2.03 2.07 1xtbB1 PRO 1259 HG3 -0.04 0.02 0.07 -0.04 2.03 2.04 1xtbB1 PRO 1259 HD2 -0.02 0.12 0.19 -0.04 3.68 3.94 1xtbB1 PRO 1259 HD3 -0.03 0.19 0.21 -0.04 3.65 3.98 1xtbB1 GLN 1260 H -0.14 0.17 0.20 -0.55 8.47 8.16 1xtbB1 GLN 1260 HA -0.16 0.03 0.38 -0.75 4.36 3.85 1xtbB1 GLN 1260 HB2 -0.04 -0.06 0.06 -0.04 2.15 2.07 1xtbB1 GLN 1260 HB3 -0.04 0.18 -0.38 -0.04 2.02 1.75 1xtbB1 GLN 1260 HG2 -0.02 -0.00 -0.26 -0.04 2.40 2.09 1xtbB1 GLN 1260 HG3 0.02 -0.06 0.01 -0.04 2.39 2.31 1xtbB1 GLN 1260 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1xtbB1 GLN 1260 HE22 0.03 -0.07 -0.03 -0.04 7.69 7.58 1xtbB1 ASN 1261 H -0.11 0.09 -0.82 -0.55 8.53 7.14 1xtbB1 ASN 1261 HA -0.18 0.17 0.70 -0.75 4.76 4.69 1xtbB1 ASN 1261 HB2 0.02 0.43 0.06 -0.04 2.88 3.36 1xtbB1 ASN 1261 HB3 0.05 -0.08 0.14 -0.04 2.79 2.86 1xtbB1 ASN 1261 HD21 0.43 0.32 0.17 -0.04 7.03 7.90 1xtbB1 ASN 1261 HD22 0.22 0.14 0.20 -0.04 7.74 8.26 1xtbB1 MET 1262 H -0.24 -0.11 -0.04 -0.55 8.47 7.54 1xtbB1 MET 1262 HA -0.02 0.36 0.91 -0.75 4.52 5.02 1xtbB1 MET 1262 HB2 -0.12 0.08 -0.12 -0.04 2.15 1.95 1xtbB1 MET 1262 HB3 -0.15 -0.13 0.10 -0.04 2.03 1.80 1xtbB1 MET 1262 HG2 -0.11 0.05 -0.43 -0.04 2.63 2.10 1xtbB1 MET 1262 HG3 -0.15 -0.00 -0.22 -0.04 2.56 2.14 1xtbB1 MET 1262 HE3 -0.20 0.01 -0.36 -0.04 2.10 1.51 1xtbB1 PHE 1263 H 0.33 0.72 0.29 -0.55 8.34 9.13 1xtbB1 PHE 1263 HA -0.06 0.10 0.79 -0.75 4.62 4.70 1xtbB1 PHE 1263 HB2 -0.05 -0.06 0.17 -0.04 3.15 3.16 1xtbB1 PHE 1263 HB3 -0.03 -0.01 0.05 -0.04 3.06 3.03 1xtbB1 PHE 1263 HD2 -0.10 0.06 -0.10 -0.04 7.28 7.11 1xtbB1 PHE 1263 HE2 -0.33 0.11 -0.23 -0.04 7.38 6.89 1xtbB1 PHE 1263 HZ -1.13 0.05 -0.09 -0.04 7.32 6.11 1xtbB1 GLU 1264 H -0.08 0.16 0.15 -0.55 8.60 8.27 1xtbB1 GLU 1264 HA -0.13 0.38 0.97 -0.75 4.29 4.75 1xtbB1 GLU 1264 HB2 -0.50 0.06 0.25 -0.04 2.09 1.86 1xtbB1 GLU 1264 HB3 -0.23 -0.05 0.03 -0.04 1.99 1.70 1xtbB1 GLU 1264 HG2 -0.14 -0.02 0.11 -0.04 2.34 2.24 1xtbB1 GLU 1264 HG3 -0.54 -0.02 -0.17 -0.04 2.34 1.56 1xtbB1 PHE 1265 H -0.76 0.27 0.11 -0.55 8.34 7.41 1xtbB1 PHE 1265 HA -1.84 0.18 0.61 -0.75 4.62 2.82 1xtbB1 PHE 1265 HB2 -0.25 -0.09 0.18 -0.04 3.15 2.95 1xtbB1 PHE 1265 HB3 -0.25 -0.09 0.06 -0.04 3.06 2.74 1xtbB1 PHE 1265 HD2 -0.16 0.09 -0.18 -0.04 7.28 6.99 1xtbB1 PHE 1265 HE2 -0.05 0.06 -0.48 -0.04 7.38 6.87 1xtbB1 PHE 1265 HZ -0.03 -0.14 -0.18 -0.04 7.32 6.93 1xtbB1 TRP 1266 H -0.13 0.15 0.13 -0.55 7.97 7.58 1xtbB1 TRP 1266 HA -0.43 0.29 1.01 -0.75 4.62 4.74 1xtbB1 TRP 1266 HB2 -2.34 -0.04 -0.03 -0.04 3.23 0.78 1xtbB1 TRP 1266 HB3 -0.85 -0.01 0.10 -0.04 3.23 2.42 1xtbB1 TRP 1266 HD1 -0.09 0.01 -0.02 -0.04 7.22 7.08 1xtbB1 TRP 1266 HE1 0.02 0.04 -0.09 -0.04 10.20 10.13 1xtbB1 TRP 1266 HE3 -0.75 -0.06 -0.01 -0.04 7.59 6.72 1xtbB1 TRP 1266 HZ2 0.09 0.07 -0.17 -0.04 7.44 7.38 1xtbB1 TRP 1266 HZ3 0.15 0.01 0.02 -0.04 7.13 7.27 1xtbB1 TRP 1266 HH2 0.15 0.12 -0.07 -0.04 7.19 7.36 1xtbB1 ASP 1267 H -0.13 0.23 0.15 -0.55 8.40 8.11 1xtbB1 ASP 1267 HA -0.07 0.09 0.34 -0.75 4.63 4.24 1xtbB1 ASP 1267 HB2 0.04 0.06 0.08 -0.04 2.71 2.85 1xtbB1 ASP 1267 HB3 -0.02 0.02 0.12 -0.04 2.70 2.79 1xtbB1 TRP 1268 H -0.52 0.03 -0.39 -0.55 7.97 6.54 1xtbB1 TRP 1268 HA 0.07 0.35 0.56 -0.75 4.62 4.85 1xtbB1 TRP 1268 HB2 -0.00 -0.22 -0.12 -0.04 3.23 2.85 1xtbB1 TRP 1268 HB3 0.02 -0.01 -0.05 -0.04 3.23 3.15 1xtbB1 TRP 1268 HD1 0.04 0.02 -0.02 -0.04 7.22 7.22 1xtbB1 TRP 1268 HE1 -0.13 0.07 -0.03 -0.04 10.20 10.08 1xtbB1 TRP 1268 HE3 0.10 -0.13 -0.42 -0.04 7.59 7.10 1xtbB1 TRP 1268 HZ2 -0.97 0.05 -0.04 -0.04 7.44 6.44 1xtbB1 TRP 1268 HZ3 0.12 0.07 -0.08 -0.04 7.13 7.20 1xtbB1 TRP 1268 HH2 -0.50 0.05 -0.10 -0.04 7.19 6.60 1xtbB1 VAL 1269 H 0.04 0.51 -0.61 -0.55 8.24 7.64 1xtbB1 VAL 1269 HA 0.38 0.08 0.70 -0.75 4.13 4.54 1xtbB1 VAL 1269 HB 0.29 0.11 0.15 -0.04 2.12 2.63 1xtbB1 VAL 1269 HG13 0.24 0.01 -0.21 -0.04 0.97 0.97 1xtbB1 VAL 1269 HG23 0.13 -0.02 -0.10 -0.04 0.95 0.92 1xtbB1 GLY 1270 H 0.31 0.16 -0.08 -0.55 8.43 8.28 1xtbB1 GLY 1270 HA2 0.21 0.11 0.40 -0.51 4.01 4.22 1xtbB1 GLY 1270 HA3 0.36 0.10 0.23 -0.51 4.01 4.18 1xtbB1 GLY 1271 H 0.13 0.20 0.15 -0.55 8.43 8.36 1xtbB1 GLY 1271 HA2 0.09 0.09 0.29 -0.51 4.01 3.97 1xtbB1 GLY 1271 HA3 0.05 -0.02 0.35 -0.51 4.01 3.89 1xtbB1 ARG 1272 H 0.03 0.17 -0.21 -0.55 8.46 7.89 1xtbB1 ARG 1272 HA -0.20 0.03 0.44 -0.75 4.34 3.86 1xtbB1 ARG 1272 HB2 -0.47 0.05 0.07 -0.04 1.90 1.51 1xtbB1 ARG 1272 HB3 -0.21 -0.07 -0.01 -0.04 1.80 1.48 1xtbB1 ARG 1272 HG2 0.02 -0.13 -0.08 -0.04 1.67 1.44 1xtbB1 ARG 1272 HG3 -0.45 0.07 -0.21 -0.04 1.67 1.03 1xtbB1 ARG 1272 HD2 -0.24 0.12 -0.02 -0.04 3.22 3.04 1xtbB1 ARG 1272 HD3 -0.11 -0.07 -0.13 -0.04 3.22 2.86 1xtbB1 TYR 1273 H 0.17 0.65 -0.78 -0.55 8.29 7.78 1xtbB1 TYR 1273 HA 0.12 0.16 0.72 -0.75 4.56 4.81 1xtbB1 TYR 1273 HB2 0.09 -0.03 0.03 -0.04 3.06 3.11 1xtbB1 TYR 1273 HB3 -0.18 -0.07 0.17 -0.04 2.98 2.86 1xtbB1 TYR 1273 HD2 -0.08 -0.09 -0.09 -0.04 7.15 6.84 1xtbB1 TYR 1273 HE2 0.13 0.07 -0.02 -0.04 6.85 6.98 1xtbB1 SER 1274 H 0.07 0.41 -0.03 -0.55 8.46 8.36 1xtbB1 SER 1274 HA 0.20 0.17 0.66 -0.75 4.49 4.77 1xtbB1 SER 1274 HB2 -0.27 -0.13 0.01 -0.04 3.95 3.52 1xtbB1 SER 1274 HB3 0.04 0.06 -0.25 -0.04 3.93 3.75 1xtbB1 LEU 1275 H -0.12 0.16 -0.18 -0.55 8.37 7.68 1xtbB1 LEU 1275 HA -0.17 0.08 0.13 -0.75 4.35 3.64 1xtbB1 LEU 1275 HB2 -0.36 0.05 -0.13 -0.04 1.64 1.16 1xtbB1 LEU 1275 HB3 -0.28 -0.07 -0.04 -0.04 1.64 1.22 1xtbB1 LEU 1275 HG -0.98 -0.08 -0.14 -0.04 1.64 0.40 1xtbB1 LEU 1275 HD13 -1.62 0.04 -0.43 -0.04 0.93 -1.12 1xtbB1 LEU 1275 HD23 -0.68 0.01 -0.12 -0.04 0.89 0.06 1xtbB1 TRP 1276 H 0.04 0.05 -0.58 -0.55 7.97 6.92 1xtbB1 TRP 1276 HA 0.08 0.16 0.42 -0.75 4.62 4.53 1xtbB1 TRP 1276 HB2 0.13 0.01 -0.12 -0.04 3.23 3.21 1xtbB1 TRP 1276 HB3 0.03 0.05 -0.04 -0.04 3.23 3.23 1xtbB1 TRP 1276 HD1 0.15 0.21 -0.12 -0.04 7.22 7.41 1xtbB1 TRP 1276 HE1 0.10 -0.00 -0.12 -0.04 10.20 10.15 1xtbB1 TRP 1276 HE3 -0.16 0.03 -0.15 -0.04 7.59 7.28 1xtbB1 TRP 1276 HZ2 0.04 -0.05 -0.12 -0.04 7.44 7.27 1xtbB1 TRP 1276 HZ3 -0.14 0.17 -0.29 -0.04 7.13 6.83 1xtbB1 TRP 1276 HH2 -0.05 0.03 0.09 -0.04 7.19 7.22 1xtbB1 SER 1277 H 0.14 0.34 -0.44 -0.55 8.46 7.96 1xtbB1 SER 1277 HA 0.30 0.28 0.73 -0.75 4.49 5.05 1xtbB1 SER 1277 HB2 0.15 -0.02 0.18 -0.04 3.95 4.22 1xtbB1 SER 1277 HB3 0.20 0.00 0.04 -0.04 3.93 4.13 1xtbB1 ALA 1278 H 0.02 0.19 0.03 -0.55 8.40 8.10 1xtbB1 ALA 1278 HA 0.03 0.13 0.27 -0.75 4.34 4.01 1xtbB1 ALA 1278 HB3 0.08 0.04 -0.13 -0.04 1.41 1.36 1xtbB1 ILE 1279 H -0.33 0.04 -0.55 -0.55 8.25 6.86 1xtbB1 ILE 1279 HA -0.20 0.05 0.31 -0.75 4.18 3.59 1xtbB1 ILE 1279 HB -0.26 0.39 -0.14 -0.04 1.89 1.84 1xtbB1 ILE 1279 HG12 -1.15 -0.07 -0.11 -0.04 1.49 0.12 1xtbB1 ILE 1279 HG13 -0.58 -0.04 -0.11 -0.04 1.21 0.43 1xtbB1 ILE 1279 HG23 -0.13 0.01 -0.15 -0.04 0.93 0.62 1xtbB1 ILE 1279 HD13 -0.17 -0.01 -0.09 -0.04 0.88 0.58 1xtbB1 GLY 1280 H -0.07 0.66 -0.53 -0.55 8.43 7.94 1xtbB1 GLY 1280 HA2 -0.11 -0.01 0.53 -0.51 4.01 3.92 1xtbB1 GLY 1280 HA3 -0.04 0.28 0.29 -0.51 4.01 4.03 1xtbB1 LEU 1281 H -0.21 0.50 -0.50 -0.55 8.37 7.61 1xtbB1 LEU 1281 HA -0.32 0.02 0.28 -0.75 4.35 3.58 1xtbB1 LEU 1281 HB2 -0.35 0.14 0.08 -0.04 1.64 1.47 1xtbB1 LEU 1281 HB3 -0.25 -0.03 -0.03 -0.04 1.64 1.29 1xtbB1 LEU 1281 HG -0.20 -0.00 -0.26 -0.04 1.64 1.13 1xtbB1 LEU 1281 HD13 -0.24 -0.01 -0.01 -0.04 0.93 0.63 1xtbB1 LEU 1281 HD23 -0.70 0.01 -0.13 -0.04 0.89 0.02 1xtbB1 SER 1282 H -0.14 0.19 -0.28 -0.55 8.46 7.69 1xtbB1 SER 1282 HA -0.14 0.12 0.30 -0.75 4.49 4.02 1xtbB1 SER 1282 HB2 -0.18 0.07 -0.06 -0.04 3.95 3.74 1xtbB1 SER 1282 HB3 -0.16 0.01 -0.01 -0.04 3.93 3.72 1xtbB1 ILE 1283 H -0.12 0.22 -0.46 -0.55 8.25 7.34 1xtbB1 ILE 1283 HA 0.03 0.09 0.39 -0.75 4.18 3.94 1xtbB1 ILE 1283 HB -0.12 0.20 0.09 -0.04 1.89 2.01 1xtbB1 ILE 1283 HG12 -0.04 0.03 -0.04 -0.04 1.49 1.40 1xtbB1 ILE 1283 HG13 -0.04 -0.09 0.00 -0.04 1.21 1.04 1xtbB1 ILE 1283 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.72 1xtbB1 ILE 1283 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.65 1xtbB1 ALA 1284 H -0.38 0.43 -0.10 -0.55 8.40 7.80 1xtbB1 ALA 1284 HA -0.15 0.05 0.20 -0.75 4.34 3.69 1xtbB1 ALA 1284 HB3 -0.37 0.01 -0.04 -0.04 1.41 0.98 1xtbB1 LEU 1285 H -0.11 0.61 -0.17 -0.55 8.37 8.15 1xtbB1 LEU 1285 HA -0.05 -0.01 0.34 -0.75 4.35 3.88 1xtbB1 LEU 1285 HB2 -0.09 0.01 0.04 -0.04 1.64 1.56 1xtbB1 LEU 1285 HB3 -0.08 0.07 -0.09 -0.04 1.64 1.50 1xtbB1 LEU 1285 HG -0.11 -0.03 -0.05 -0.04 1.64 1.41 1xtbB1 LEU 1285 HD13 -0.10 -0.02 -0.18 -0.04 0.93 0.59 1xtbB1 LEU 1285 HD23 -0.25 0.00 -0.03 -0.04 0.89 0.58 1xtbB1 HIS 1286 H 0.06 0.25 -0.44 -0.55 8.41 7.73 1xtbB1 HIS 1286 HA -0.05 0.19 0.52 -0.75 4.63 4.53 1xtbB1 HIS 1286 HB2 -0.04 0.08 0.11 -0.04 3.26 3.37 1xtbB1 HIS 1286 HB3 -0.02 -0.04 0.10 -0.04 3.20 3.19 1xtbB1 HIS 1286 HD2 -0.01 -0.08 -0.05 -0.04 6.97 6.79 1xtbB1 HIS 1286 HE1 -0.05 -0.05 0.02 -0.04 7.75 7.63 1xtbB1 VAL 1287 H 0.02 0.49 0.01 -0.55 8.24 8.21 1xtbB1 VAL 1287 HA -0.09 0.34 1.10 -0.75 4.13 4.73 1xtbB1 VAL 1287 HB 0.01 -0.05 0.18 -0.04 2.12 2.22 1xtbB1 VAL 1287 HG13 -0.06 -0.04 -0.28 -0.04 0.97 0.55 1xtbB1 VAL 1287 HG23 0.01 0.07 -0.13 -0.04 0.95 0.85 1xtbB1 GLY 1288 H 0.01 0.44 -0.17 -0.55 8.43 8.16 1xtbB1 GLY 1288 HA2 0.06 0.07 0.38 -0.51 4.01 4.01 1xtbB1 GLY 1288 HA3 0.05 0.06 0.59 -0.51 4.01 4.21 1xtbB1 PHE 1289 H 0.23 0.20 0.15 -0.55 8.34 8.37 1xtbB1 PHE 1289 HA 0.13 0.08 0.43 -0.75 4.62 4.51 1xtbB1 PHE 1289 HB2 0.05 0.08 0.14 -0.04 3.15 3.37 1xtbB1 PHE 1289 HB3 0.08 0.02 0.01 -0.04 3.06 3.13 1xtbB1 PHE 1289 HD2 0.06 0.02 -0.11 -0.04 7.28 7.21 1xtbB1 PHE 1289 HE2 0.08 -0.01 -0.11 -0.04 7.38 7.31 1xtbB1 PHE 1289 HZ 0.25 -0.02 0.03 -0.04 7.32 7.53 1xtbB1 ASP 1290 H 0.16 0.18 -0.07 -0.55 8.40 8.12 1xtbB1 ASP 1290 HA 0.12 0.07 0.40 -0.75 4.63 4.47 1xtbB1 ASP 1290 HB2 0.08 0.06 0.10 -0.04 2.71 2.90 1xtbB1 ASP 1290 HB3 0.06 0.02 -0.02 -0.04 2.70 2.72 1xtbB1 ASN 1291 H 0.05 0.31 -0.26 -0.55 8.53 8.08 1xtbB1 ASN 1291 HA -0.03 -0.02 0.46 -0.75 4.76 4.41 1xtbB1 ASN 1291 HB2 0.02 0.39 0.03 -0.04 2.88 3.27 1xtbB1 ASN 1291 HB3 -0.07 -0.09 -0.00 -0.04 2.79 2.59 1xtbB1 ASN 1291 HD21 0.17 -0.11 0.14 -0.04 7.03 7.19 1xtbB1 ASN 1291 HD22 0.07 0.52 0.29 -0.04 7.74 8.58 1xtbB1 PHE 1292 H 0.05 0.39 -0.30 -0.55 8.34 7.94 1xtbB1 PHE 1292 HA -0.15 0.02 0.35 -0.75 4.62 4.09 1xtbB1 PHE 1292 HB2 -0.26 0.10 -0.02 -0.04 3.15 2.92 1xtbB1 PHE 1292 HB3 -0.66 0.11 0.12 -0.04 3.06 2.59 1xtbB1 PHE 1292 HD2 -0.61 -0.00 -0.11 -0.04 7.28 6.52 1xtbB1 PHE 1292 HE2 -0.09 0.03 -0.08 -0.04 7.38 7.21 1xtbB1 PHE 1292 HZ 0.01 0.12 -0.17 -0.04 7.32 7.23 1xtbB1 GLU 1293 H -0.09 0.66 -0.15 -0.55 8.60 8.47 1xtbB1 GLU 1293 HA -0.20 0.03 0.43 -0.75 4.29 3.79 1xtbB1 GLU 1293 HB2 0.04 0.13 0.11 -0.04 2.09 2.33 1xtbB1 GLU 1293 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 1xtbB1 GLU 1293 HG2 0.09 -0.03 -0.00 -0.04 2.34 2.35 1xtbB1 GLU 1293 HG3 0.03 0.22 0.04 -0.04 2.34 2.59 1xtbB1 GLN 1294 H -0.04 0.38 -0.44 -0.55 8.47 7.81 1xtbB1 GLN 1294 HA 0.06 0.04 0.47 -0.75 4.36 4.16 1xtbB1 GLN 1294 HB2 -0.05 0.25 0.20 -0.04 2.15 2.51 1xtbB1 GLN 1294 HB3 0.01 -0.24 -0.02 -0.04 2.02 1.73 1xtbB1 GLN 1294 HG2 -0.01 0.25 0.04 -0.04 2.40 2.64 1xtbB1 GLN 1294 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.30 1xtbB1 GLN 1294 HE21 -0.36 0.03 0.02 -0.04 6.97 6.61 1xtbB1 GLN 1294 HE22 -0.08 -0.12 0.04 -0.04 7.69 7.49 1xtbB1 LEU 1295 H -0.11 0.52 -0.26 -0.55 8.37 7.98 1xtbB1 LEU 1295 HA -0.03 0.18 0.26 -0.75 4.35 4.01 1xtbB1 LEU 1295 HB2 -0.10 0.02 0.08 -0.04 1.64 1.60 1xtbB1 LEU 1295 HB3 -0.25 0.27 0.17 -0.04 1.64 1.78 1xtbB1 LEU 1295 HG 0.15 -0.07 -0.23 -0.04 1.64 1.45 1xtbB1 LEU 1295 HD13 -0.11 -0.00 -0.04 -0.04 0.93 0.73 1xtbB1 LEU 1295 HD23 -0.29 0.00 -0.12 -0.04 0.89 0.44 1xtbB1 LEU 1296 H -0.21 0.57 -0.13 -0.55 8.37 8.06 1xtbB1 LEU 1296 HA 0.09 -0.02 0.40 -0.75 4.35 4.07 1xtbB1 LEU 1296 HB2 -0.13 0.09 0.14 -0.04 1.64 1.70 1xtbB1 LEU 1296 HB3 -0.06 -0.04 0.05 -0.04 1.64 1.55 1xtbB1 LEU 1296 HG -0.77 0.13 0.02 -0.04 1.64 0.98 1xtbB1 LEU 1296 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.75 1xtbB1 LEU 1296 HD23 0.20 0.01 -0.04 -0.04 0.89 1.02 1xtbB1 SER 1297 H -0.01 0.60 -0.25 -0.55 8.46 8.26 1xtbB1 SER 1297 HA 0.11 0.00 0.45 -0.75 4.49 4.30 1xtbB1 SER 1297 HB2 0.24 0.06 0.18 -0.04 3.95 4.39 1xtbB1 SER 1297 HB3 0.32 -0.07 0.04 -0.04 3.93 4.18 1xtbB1 GLY 1298 H -0.21 0.59 -0.20 -0.55 8.43 8.07 1xtbB1 GLY 1298 HA2 -2.07 -0.03 0.41 -0.51 4.01 1.80 1xtbB1 GLY 1298 HA3 -0.83 0.30 0.44 -0.51 4.01 3.41 1xtbB1 ALA 1299 H -0.15 0.46 -0.25 -0.55 8.40 7.91 1xtbB1 ALA 1299 HA -0.13 0.05 0.29 -0.75 4.34 3.80 1xtbB1 ALA 1299 HB3 -0.79 0.03 0.07 -0.04 1.41 0.68 1xtbB1 HIS 1300 H -0.00 0.63 -0.09 -0.55 8.41 8.40 1xtbB1 HIS 1300 HA -0.05 -0.02 0.41 -0.75 4.63 4.22 1xtbB1 HIS 1300 HB2 -0.04 0.36 0.29 -0.04 3.26 3.83 1xtbB1 HIS 1300 HB3 0.04 0.10 0.22 -0.04 3.20 3.51 1xtbB1 HIS 1300 HD2 0.08 0.07 -0.05 -0.04 6.97 7.02 1xtbB1 HIS 1300 HE1 0.00 0.03 0.01 -0.04 7.75 7.75 1xtbB1 TRP 1301 H 0.20 0.60 -0.23 -0.55 7.97 7.99 1xtbB1 TRP 1301 HA -0.03 0.01 0.40 -0.75 4.62 4.26 1xtbB1 TRP 1301 HB2 0.21 0.08 0.14 -0.04 3.23 3.62 1xtbB1 TRP 1301 HB3 -0.09 0.14 0.16 -0.04 3.23 3.40 1xtbB1 TRP 1301 HD1 0.23 0.03 0.04 -0.04 7.22 7.47 1xtbB1 TRP 1301 HE1 0.08 0.05 0.02 -0.04 10.20 10.31 1xtbB1 TRP 1301 HE3 -0.02 0.07 -0.31 -0.04 7.59 7.29 1xtbB1 TRP 1301 HZ2 0.04 0.11 -0.11 -0.04 7.44 7.44 1xtbB1 TRP 1301 HZ3 -0.17 -0.02 -0.09 -0.04 7.13 6.82 1xtbB1 TRP 1301 HH2 -0.07 -0.03 -0.09 -0.04 7.19 6.96 1xtbB1 MET 1302 H 0.23 0.47 -0.16 -0.55 8.47 8.47 1xtbB1 MET 1302 HA 0.20 -0.02 0.42 -0.75 4.52 4.36 1xtbB1 MET 1302 HB2 0.23 -0.00 0.17 -0.04 2.15 2.52 1xtbB1 MET 1302 HB3 0.12 0.12 0.15 -0.04 2.03 2.38 1xtbB1 MET 1302 HG2 0.12 0.06 -0.06 -0.04 2.63 2.72 1xtbB1 MET 1302 HG3 0.26 -0.01 -0.26 -0.04 2.56 2.50 1xtbB1 MET 1302 HE3 0.20 0.03 -0.07 -0.04 2.10 2.22 1xtbB1 ASP 1303 H 0.05 0.64 -0.17 -0.55 8.40 8.37 1xtbB1 ASP 1303 HA 0.34 -0.03 0.38 -0.75 4.63 4.56 1xtbB1 ASP 1303 HB2 -0.00 0.18 0.18 -0.04 2.71 3.03 1xtbB1 ASP 1303 HB3 0.35 -0.06 -0.00 -0.04 2.70 2.95 1xtbB1 GLN 1304 H -0.27 0.59 -0.21 -0.55 8.47 8.03 1xtbB1 GLN 1304 HA -0.30 0.00 0.43 -0.75 4.36 3.74 1xtbB1 GLN 1304 HB2 -0.51 0.19 0.21 -0.04 2.15 2.00 1xtbB1 GLN 1304 HB3 -0.40 -0.04 -0.02 -0.04 2.02 1.52 1xtbB1 GLN 1304 HG2 -0.28 -0.04 0.03 -0.04 2.40 2.07 1xtbB1 GLN 1304 HG3 -0.57 0.04 0.04 -0.04 2.39 1.85 1xtbB1 GLN 1304 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.86 1xtbB1 GLN 1304 HE22 -0.13 -0.01 -0.01 -0.04 7.69 7.50 1xtbB1 HIS 1305 H -0.40 0.50 -0.09 -0.55 8.41 7.88 1xtbB1 HIS 1305 HA -0.39 0.03 0.42 -0.75 4.63 3.93 1xtbB1 HIS 1305 HB2 -1.07 -0.00 0.09 -0.04 3.26 2.24 1xtbB1 HIS 1305 HB3 -0.31 0.08 0.19 -0.04 3.20 3.11 1xtbB1 HIS 1305 HD2 0.06 0.05 -0.19 -0.04 6.97 6.85 1xtbB1 HIS 1305 HE1 0.07 0.20 0.09 -0.04 7.75 8.07 1xtbB1 PHE 1306 H 0.09 0.63 -0.18 -0.55 8.34 8.33 1xtbB1 PHE 1306 HA -0.15 -0.06 0.39 -0.75 4.62 4.05 1xtbB1 PHE 1306 HB2 -0.00 -0.05 0.08 -0.04 3.15 3.14 1xtbB1 PHE 1306 HB3 -0.23 0.16 0.16 -0.04 3.06 3.10 1xtbB1 PHE 1306 HD2 -0.36 -0.02 0.00 -0.04 7.28 6.87 1xtbB1 PHE 1306 HE2 -0.06 -0.04 -0.04 -0.04 7.38 7.20 1xtbB1 PHE 1306 HZ 0.40 -0.01 -0.04 -0.04 7.32 7.63 1xtbB1 ARG 1307 H -0.34 0.42 -0.20 -0.55 8.46 7.80 1xtbB1 ARG 1307 HA -0.76 0.05 0.51 -0.75 4.34 3.38 1xtbB1 ARG 1307 HB2 -0.97 0.03 0.09 -0.04 1.90 1.01 1xtbB1 ARG 1307 HB3 -0.50 0.03 0.08 -0.04 1.80 1.38 1xtbB1 ARG 1307 HG2 -0.47 0.01 -0.09 -0.04 1.67 1.08 1xtbB1 ARG 1307 HG3 -0.80 -0.05 0.02 -0.04 1.67 0.80 1xtbB1 ARG 1307 HD2 -1.23 -0.02 -0.04 -0.04 3.22 1.89 1xtbB1 ARG 1307 HD3 -0.44 -0.00 -0.05 -0.04 3.22 2.69 1xtbB1 THR 1308 H -0.34 0.49 -0.10 -0.55 8.28 7.78 1xtbB1 THR 1308 HA -0.25 0.17 0.85 -0.75 4.39 4.40 1xtbB1 THR 1308 HB -0.19 -0.07 0.10 -0.04 4.32 4.12 1xtbB1 THR 1308 HG23 -0.23 -0.01 -0.03 -0.04 1.22 0.91 1xtbB1 THR 1309 H -0.33 0.33 -0.18 -0.55 8.28 7.55 1xtbB1 THR 1309 HA -0.19 0.15 0.76 -0.75 4.39 4.36 1xtbB1 THR 1309 HB -0.45 -0.01 0.02 -0.04 4.32 3.84 1xtbB1 THR 1309 HG23 -0.15 0.07 -0.29 -0.04 1.22 0.81 1xtbB1 PRO 1310 HA -0.10 0.04 0.41 -0.51 4.44 4.28 1xtbB1 PRO 1310 HB2 -0.06 -0.07 0.03 -0.04 2.28 2.14 1xtbB1 PRO 1310 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 1xtbB1 PRO 1310 HG2 -0.06 0.04 0.08 -0.04 2.03 2.04 1xtbB1 PRO 1310 HG3 -0.08 0.09 0.08 -0.04 2.03 2.08 1xtbB1 PRO 1310 HD2 -0.09 0.06 0.16 -0.04 3.68 3.77 1xtbB1 PRO 1310 HD3 -0.11 0.29 0.28 -0.04 3.65 4.07 1xtbB1 LEU 1311 H -0.07 0.14 0.17 -0.55 8.37 8.06 1xtbB1 LEU 1311 HA -0.04 0.11 0.35 -0.75 4.35 4.01 1xtbB1 LEU 1311 HB2 -0.05 -0.04 0.11 -0.04 1.64 1.63 1xtbB1 LEU 1311 HB3 -0.04 0.02 0.03 -0.04 1.64 1.61 1xtbB1 LEU 1311 HG -0.07 0.00 0.12 -0.04 1.64 1.66 1xtbB1 LEU 1311 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.83 1xtbB1 LEU 1311 HD23 -0.04 0.02 0.03 -0.04 0.89 0.84 1xtbB1 GLU 1312 H -0.04 0.06 -0.26 -0.55 8.60 7.82 1xtbB1 GLU 1312 HA -0.02 0.07 0.30 -0.75 4.29 3.88 1xtbB1 GLU 1312 HB2 -0.02 0.06 0.05 -0.04 2.09 2.14 1xtbB1 GLU 1312 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 1xtbB1 GLU 1312 HG2 -0.03 0.05 -0.15 -0.04 2.34 2.17 1xtbB1 GLU 1312 HG3 -0.03 0.04 -0.05 -0.04 2.34 2.25 1xtbB1 LYS 1313 H -0.02 0.61 -0.46 -0.55 8.42 7.99 1xtbB1 LYS 1313 HA 0.06 0.19 0.78 -0.75 4.32 4.58 1xtbB1 LYS 1313 HB2 -0.01 0.04 -0.01 -0.04 1.87 1.85 1xtbB1 LYS 1313 HB3 0.05 -0.05 0.15 -0.04 1.79 1.90 1xtbB1 LYS 1313 HG2 -0.01 -0.10 -0.36 -0.04 1.46 0.95 1xtbB1 LYS 1313 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.35 1xtbB1 LYS 1313 HD2 0.04 -0.05 0.06 -0.04 1.69 1.70 1xtbB1 LYS 1313 HD3 0.04 0.19 0.02 -0.04 1.68 1.89 1xtbB1 LYS 1313 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1xtbB1 LYS 1313 HE3 -0.01 0.07 0.03 -0.04 2.99 3.03 1xtbB1 ASN 1314 H -0.00 0.51 -0.15 -0.55 8.53 8.34 1xtbB1 ASN 1314 HA -0.02 0.09 0.57 -0.75 4.76 4.65 1xtbB1 ASN 1314 HB2 -0.05 0.17 -0.21 -0.04 2.88 2.75 1xtbB1 ASN 1314 HB3 0.04 -0.08 0.19 -0.04 2.79 2.90 1xtbB1 ASN 1314 HD21 -0.04 0.34 0.21 -0.04 7.03 7.50 1xtbB1 ASN 1314 HD22 -0.14 0.30 -0.03 -0.04 7.74 7.82 1xtbB1 ALA 1315 H 0.66 0.24 0.10 -0.55 8.40 8.86 1xtbB1 ALA 1315 HA 0.08 0.05 0.23 -0.75 4.34 3.95 1xtbB1 ALA 1315 HB3 0.07 0.02 0.04 -0.04 1.41 1.49 1xtbB1 PRO 1316 HA -0.03 0.06 0.41 -0.51 4.44 4.37 1xtbB1 PRO 1316 HB2 -0.18 0.02 -0.26 -0.04 2.28 1.81 1xtbB1 PRO 1316 HB3 -0.04 0.22 0.11 -0.04 2.02 2.27 1xtbB1 PRO 1316 HG2 0.09 0.05 -0.06 -0.04 2.03 2.08 1xtbB1 PRO 1316 HG3 -0.04 0.07 -0.00 -0.04 2.03 2.02 1xtbB1 PRO 1316 HD2 0.33 0.05 -0.06 -0.04 3.68 3.97 1xtbB1 PRO 1316 HD3 0.15 0.11 0.06 -0.04 3.65 3.93 1xtbB1 VAL 1317 H 0.10 0.23 -0.44 -0.55 8.24 7.58 1xtbB1 VAL 1317 HA 0.05 0.04 0.47 -0.75 4.13 3.94 1xtbB1 VAL 1317 HB 0.04 0.24 0.15 -0.04 2.12 2.51 1xtbB1 VAL 1317 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.80 1xtbB1 VAL 1317 HG23 0.23 -0.02 -0.00 -0.04 0.95 1.12 1xtbB1 LEU 1318 H -0.02 0.66 -0.02 -0.55 8.37 8.44 1xtbB1 LEU 1318 HA -0.13 0.00 0.34 -0.75 4.35 3.81 1xtbB1 LEU 1318 HB2 -0.16 0.06 0.01 -0.04 1.64 1.51 1xtbB1 LEU 1318 HB3 -0.48 -0.03 -0.10 -0.04 1.64 0.99 1xtbB1 LEU 1318 HG -0.06 0.15 -0.12 -0.04 1.64 1.57 1xtbB1 LEU 1318 HD13 -0.11 0.01 -0.28 -0.04 0.93 0.51 1xtbB1 LEU 1318 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.61 1xtbB1 LEU 1319 H -0.04 0.58 -0.16 -0.55 8.37 8.20 1xtbB1 LEU 1319 HA 0.02 0.02 0.29 -0.75 4.35 3.93 1xtbB1 LEU 1319 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 1xtbB1 LEU 1319 HB3 0.06 -0.03 -0.10 -0.04 1.64 1.53 1xtbB1 LEU 1319 HG -0.02 0.11 -0.07 -0.04 1.64 1.62 1xtbB1 LEU 1319 HD13 -0.20 -0.02 -0.18 -0.04 0.93 0.49 1xtbB1 LEU 1319 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 1xtbB1 ALA 1320 H -0.01 0.45 -0.31 -0.55 8.40 7.98 1xtbB1 ALA 1320 HA -0.01 0.01 0.39 -0.75 4.34 3.98 1xtbB1 ALA 1320 HB3 -0.06 0.03 0.17 -0.04 1.41 1.51 1xtbB1 MET 1321 H -0.05 0.71 -0.03 -0.55 8.47 8.55 1xtbB1 MET 1321 HA -0.06 0.00 0.41 -0.75 4.52 4.12 1xtbB1 MET 1321 HB2 -0.08 0.08 0.02 -0.04 2.15 2.13 1xtbB1 MET 1321 HB3 -0.07 -0.07 -0.02 -0.04 2.03 1.83 1xtbB1 MET 1321 HG2 -0.06 0.24 0.02 -0.04 2.63 2.79 1xtbB1 MET 1321 HG3 -0.07 -0.03 -0.14 -0.04 2.56 2.28 1xtbB1 MET 1321 HE3 -0.06 0.01 -0.02 -0.04 2.10 1.99 1xtbB1 LEU 1322 H -0.01 0.59 -0.28 -0.55 8.37 8.12 1xtbB1 LEU 1322 HA -0.01 0.00 0.41 -0.75 4.35 3.99 1xtbB1 LEU 1322 HB2 0.09 0.15 0.08 -0.04 1.64 1.91 1xtbB1 LEU 1322 HB3 0.20 -0.05 -0.05 -0.04 1.64 1.70 1xtbB1 LEU 1322 HG -0.10 0.11 -0.00 -0.04 1.64 1.61 1xtbB1 LEU 1322 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.74 1xtbB1 LEU 1322 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1xtbB1 GLY 1323 H 0.10 0.44 -0.31 -0.55 8.43 8.11 1xtbB1 GLY 1323 HA2 0.32 0.02 0.36 -0.51 4.01 4.19 1xtbB1 GLY 1323 HA3 0.18 0.09 0.25 -0.51 4.01 4.02 1xtbB1 ILE 1324 H 0.06 0.42 -0.13 -0.55 8.25 8.06 1xtbB1 ILE 1324 HA 0.24 0.04 0.37 -0.75 4.18 4.07 1xtbB1 ILE 1324 HB 0.05 0.11 0.12 -0.04 1.89 2.13 1xtbB1 ILE 1324 HG12 -0.18 0.26 -0.01 -0.04 1.49 1.52 1xtbB1 ILE 1324 HG13 -0.25 -0.05 -0.05 -0.04 1.21 0.81 1xtbB1 ILE 1324 HG23 0.15 -0.01 -0.13 -0.04 0.93 0.90 1xtbB1 ILE 1324 HD13 -0.72 -0.01 -0.04 -0.04 0.88 0.07 1xtbB1 TRP 1325 H 0.24 0.56 -0.28 -0.55 7.97 7.94 1xtbB1 TRP 1325 HA -0.01 -0.02 0.35 -0.75 4.62 4.19 1xtbB1 TRP 1325 HB2 -0.12 -0.00 0.11 -0.04 3.23 3.18 1xtbB1 TRP 1325 HB3 -0.36 0.28 0.19 -0.04 3.23 3.29 1xtbB1 TRP 1325 HD1 -0.80 -0.03 -0.07 -0.04 7.22 6.28 1xtbB1 TRP 1325 HE1 0.21 0.42 0.07 -0.04 10.20 10.86 1xtbB1 TRP 1325 HE3 -0.03 -0.01 0.00 -0.04 7.59 7.51 1xtbB1 TRP 1325 HZ2 0.49 0.06 0.05 -0.04 7.44 8.00 1xtbB1 TRP 1325 HZ3 0.07 0.05 -0.02 -0.04 7.13 7.20 1xtbB1 TRP 1325 HH2 0.58 -0.05 -0.01 -0.04 7.19 7.67 1xtbB1 TYR 1326 H 0.11 0.47 -0.15 -0.55 8.29 8.17 1xtbB1 TYR 1326 HA 0.06 0.00 0.51 -0.75 4.56 4.38 1xtbB1 TYR 1326 HB2 0.13 0.10 0.12 -0.04 3.06 3.36 1xtbB1 TYR 1326 HB3 0.05 -0.01 0.05 -0.04 2.98 3.03 1xtbB1 TYR 1326 HD2 -0.14 0.00 -0.05 -0.04 7.15 6.92 1xtbB1 TYR 1326 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.70 1xtbB1 ILE 1327 H 0.28 0.61 -0.11 -0.55 8.25 8.48 1xtbB1 ILE 1327 HA 0.19 0.18 0.57 -0.75 4.18 4.37 1xtbB1 ILE 1327 HB 0.42 -0.06 0.11 -0.04 1.89 2.31 1xtbB1 ILE 1327 HG12 0.22 0.15 -0.06 -0.04 1.49 1.76 1xtbB1 ILE 1327 HG13 0.29 0.04 0.00 -0.04 1.21 1.51 1xtbB1 ILE 1327 HG23 0.21 0.03 -0.27 -0.04 0.93 0.85 1xtbB1 ILE 1327 HD13 0.43 -0.02 -0.19 -0.04 0.88 1.07 1xtbB1 ASN 1328 H 0.26 0.67 0.12 -0.55 8.53 9.03 1xtbB1 ASN 1328 HA 0.18 0.12 0.69 -0.75 4.76 4.99 1xtbB1 ASN 1328 HB2 0.38 0.07 0.04 -0.04 2.88 3.33 1xtbB1 ASN 1328 HB3 0.45 -0.05 0.09 -0.04 2.79 3.24 1xtbB1 ASN 1328 HD21 0.22 0.52 0.02 -0.04 7.03 7.75 1xtbB1 ASN 1328 HD22 0.22 -0.15 0.07 -0.04 7.74 7.84 1xtbB1 CYS 1329 H -0.06 0.24 -0.20 -0.55 8.50 7.94 1xtbB1 CYS 1329 HA -0.33 0.19 1.00 -0.75 4.58 4.69 1xtbB1 CYS 1329 HB2 -0.79 0.33 0.23 -0.04 2.97 2.69 1xtbB1 CYS 1329 HB3 -1.67 -0.06 0.02 -0.04 2.97 1.22 1xtbB1 PHE 1330 H -0.14 0.25 0.13 -0.55 8.34 8.02 1xtbB1 PHE 1330 HA -0.12 0.13 0.71 -0.75 4.62 4.58 1xtbB1 PHE 1330 HB2 -0.04 0.02 0.26 -0.04 3.15 3.35 1xtbB1 PHE 1330 HB3 0.02 -0.02 0.09 -0.04 3.06 3.10 1xtbB1 PHE 1330 HD2 -0.42 0.04 -0.02 -0.04 7.28 6.83 1xtbB1 PHE 1330 HE2 -0.32 0.01 -0.02 -0.04 7.38 7.01 1xtbB1 PHE 1330 HZ 0.22 0.08 0.04 -0.04 7.32 7.62 1xtbB1 GLY 1331 H 0.06 0.06 -0.29 -0.55 8.43 7.71 1xtbB1 GLY 1331 HA2 0.07 0.20 0.30 -0.51 4.01 4.07 1xtbB1 GLY 1331 HA3 0.06 0.01 0.43 -0.51 4.01 4.00 1xtbB1 CYS 1332 H 0.16 0.59 0.09 -0.55 8.50 8.78 1xtbB1 CYS 1332 HA 0.08 0.01 0.59 -0.75 4.58 4.50 1xtbB1 CYS 1332 HB2 0.14 -0.06 -0.02 -0.04 2.97 2.99 1xtbB1 CYS 1332 HB3 0.07 0.05 0.08 -0.04 2.97 3.12 1xtbB1 GLU 1333 H 0.05 0.12 0.26 -0.55 8.60 8.48 1xtbB1 GLU 1333 HA 0.05 0.16 0.52 -0.75 4.29 4.26 1xtbB1 GLU 1333 HB2 0.01 -0.02 0.18 -0.04 2.09 2.22 1xtbB1 GLU 1333 HB3 0.01 -0.08 0.01 -0.04 1.99 1.88 1xtbB1 GLU 1333 HG2 0.00 0.01 0.05 -0.04 2.34 2.37 1xtbB1 GLU 1333 HG3 0.01 0.12 0.07 -0.04 2.34 2.50 1xtbB1 THR 1334 H 0.10 0.12 -0.01 -0.55 8.28 7.94 1xtbB1 THR 1334 HA 0.14 0.18 1.24 -0.75 4.39 5.21 1xtbB1 THR 1334 HB 0.47 0.12 0.07 -0.04 4.32 4.95 1xtbB1 THR 1334 HG23 -0.03 -0.03 -0.16 -0.04 1.22 0.97 1xtbB1 GLN 1335 H 0.22 0.60 0.19 -0.55 8.47 8.93 1xtbB1 GLN 1335 HA 0.03 0.25 0.76 -0.75 4.36 4.64 1xtbB1 GLN 1335 HB2 0.10 0.07 -0.19 -0.04 2.15 2.08 1xtbB1 GLN 1335 HB3 0.06 -0.07 -0.05 -0.04 2.02 1.92 1xtbB1 GLN 1335 HG2 0.03 -0.07 -0.16 -0.04 2.40 2.16 1xtbB1 GLN 1335 HG3 -0.06 -0.04 -0.40 -0.04 2.39 1.85 1xtbB1 GLN 1335 HE21 0.04 -0.10 -0.41 -0.04 6.97 6.46 1xtbB1 GLN 1335 HE22 -0.04 0.19 -0.18 -0.04 7.69 7.62 1xtbB1 ALA 1336 H -0.18 0.71 0.21 -0.55 8.40 8.59 1xtbB1 ALA 1336 HA -0.96 0.29 0.95 -0.75 4.34 3.86 1xtbB1 ALA 1336 HB3 -0.77 -0.01 -0.01 -0.04 1.41 0.58 1xtbB1 VAL 1337 H -0.42 0.68 0.37 -0.55 8.24 8.32 1xtbB1 VAL 1337 HA -0.08 0.14 0.87 -0.75 4.13 4.30 1xtbB1 VAL 1337 HB -0.08 -0.05 0.07 -0.04 2.12 2.02 1xtbB1 VAL 1337 HG13 0.15 -0.02 -0.20 -0.04 0.97 0.86 1xtbB1 VAL 1337 HG23 -0.20 0.02 -0.19 -0.04 0.95 0.54 1xtbB1 LEU 1338 H -0.08 0.86 0.21 -0.55 8.37 8.82 1xtbB1 LEU 1338 HA 0.01 0.27 0.98 -0.75 4.35 4.85 1xtbB1 LEU 1338 HB2 -0.61 0.00 0.16 -0.04 1.64 1.15 1xtbB1 LEU 1338 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.54 1xtbB1 LEU 1338 HG -0.39 -0.03 -0.42 -0.04 1.64 0.76 1xtbB1 LEU 1338 HD13 -0.62 -0.00 -0.12 -0.04 0.93 0.14 1xtbB1 LEU 1338 HD23 -0.11 0.08 -0.13 -0.04 0.89 0.69 1xtbB1 PRO 1339 HA 0.29 0.14 0.78 -0.51 4.44 5.14 1xtbB1 PRO 1339 HB2 0.12 0.00 -0.03 -0.04 2.28 2.34 1xtbB1 PRO 1339 HB3 0.11 0.01 -0.01 -0.04 2.02 2.09 1xtbB1 PRO 1339 HG2 0.14 -0.01 0.09 -0.04 2.03 2.22 1xtbB1 PRO 1339 HG3 0.23 0.04 0.01 -0.04 2.03 2.27 1xtbB1 PRO 1339 HD2 0.12 0.18 -0.06 -0.04 3.68 3.88 1xtbB1 PRO 1339 HD3 0.19 0.09 -0.33 -0.04 3.65 3.56 1xtbB1 TYR 1340 H 0.46 1.00 0.42 -0.55 8.29 9.62 1xtbB1 TYR 1340 HA 0.12 0.03 0.84 -0.75 4.56 4.80 1xtbB1 TYR 1340 HB2 0.16 0.13 0.32 -0.04 3.06 3.62 1xtbB1 TYR 1340 HB3 0.10 -0.02 0.18 -0.04 2.98 3.20 1xtbB1 TYR 1340 HD2 0.21 0.09 -0.06 -0.04 7.15 7.36 1xtbB1 TYR 1340 HE2 0.12 0.03 -0.08 -0.04 6.85 6.89 1xtbB1 ASP 1341 H 0.10 0.49 -0.16 -0.55 8.40 8.27 1xtbB1 ASP 1341 HA 0.10 0.06 0.58 -0.75 4.63 4.62 1xtbB1 ASP 1341 HB2 0.16 0.19 -0.24 -0.04 2.71 2.78 1xtbB1 ASP 1341 HB3 0.15 -0.05 -0.07 -0.04 2.70 2.68 1xtbB1 GLN 1342 H -0.00 0.19 0.16 -0.55 8.47 8.27 1xtbB1 GLN 1342 HA 0.04 0.11 0.47 -0.75 4.36 4.23 1xtbB1 GLN 1342 HB2 -0.08 0.01 0.15 -0.04 2.15 2.19 1xtbB1 GLN 1342 HB3 -0.22 0.01 0.10 -0.04 2.02 1.87 1xtbB1 GLN 1342 HG2 -0.13 0.03 0.02 -0.04 2.40 2.28 1xtbB1 GLN 1342 HG3 -0.11 0.04 -0.04 -0.04 2.39 2.24 1xtbB1 GLN 1342 HE21 -0.09 0.01 0.04 -0.04 6.97 6.90 1xtbB1 GLN 1342 HE22 -0.18 0.04 0.04 -0.04 7.69 7.55 1xtbB1 TYR 1343 H 0.04 0.04 -0.10 -0.55 8.29 7.73 1xtbB1 TYR 1343 HA 0.17 0.18 0.42 -0.75 4.56 4.58 1xtbB1 TYR 1343 HB2 0.09 -0.12 0.12 -0.04 3.06 3.12 1xtbB1 TYR 1343 HB3 0.08 0.15 0.15 -0.04 2.98 3.32 1xtbB1 TYR 1343 HD2 0.10 0.03 0.11 -0.04 7.15 7.35 1xtbB1 TYR 1343 HE2 0.09 -0.01 0.04 -0.04 6.85 6.92 1xtbB1 LEU 1344 H 0.18 0.17 -0.53 -0.55 8.37 7.64 1xtbB1 LEU 1344 HA 0.08 0.17 0.64 -0.75 4.35 4.48 1xtbB1 LEU 1344 HB2 0.10 0.13 0.04 -0.04 1.64 1.87 1xtbB1 LEU 1344 HB3 0.05 -0.10 0.17 -0.04 1.64 1.72 1xtbB1 LEU 1344 HG 0.08 -0.02 -0.11 -0.04 1.64 1.55 1xtbB1 LEU 1344 HD13 -0.12 -0.00 -0.10 -0.04 0.93 0.66 1xtbB1 LEU 1344 HD23 -0.12 0.02 -0.08 -0.04 0.89 0.67 1xtbB1 HIS 1345 H 0.23 0.46 -0.59 -0.55 8.41 7.97 1xtbB1 HIS 1345 HA 0.09 0.05 0.41 -0.75 4.63 4.42 1xtbB1 HIS 1345 HB2 0.05 -0.05 0.17 -0.04 3.26 3.39 1xtbB1 HIS 1345 HB3 0.04 0.15 0.21 -0.04 3.20 3.56 1xtbB1 HIS 1345 HD2 0.09 0.20 0.09 -0.04 6.97 7.31 1xtbB1 HIS 1345 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 1xtbB1 ARG 1346 H -0.24 0.16 -0.45 -0.55 8.46 7.38 1xtbB1 ARG 1346 HA -0.02 0.22 0.94 -0.75 4.34 4.73 1xtbB1 ARG 1346 HB2 -0.25 0.06 0.00 -0.04 1.90 1.67 1xtbB1 ARG 1346 HB3 -0.11 -0.06 0.11 -0.04 1.80 1.69 1xtbB1 ARG 1346 HG2 -0.88 0.03 -0.19 -0.04 1.67 0.59 1xtbB1 ARG 1346 HG3 -0.16 0.02 -0.09 -0.04 1.67 1.40 1xtbB1 ARG 1346 HD2 0.06 0.25 -0.19 -0.04 3.22 3.31 1xtbB1 ARG 1346 HD3 0.21 0.04 -0.11 -0.04 3.22 3.32 1xtbB1 PHE 1347 H 0.18 0.57 -0.18 -0.55 8.34 8.36 1xtbB1 PHE 1347 HA 0.01 0.04 0.36 -0.75 4.62 4.28 1xtbB1 PHE 1347 HB2 0.05 0.00 0.14 -0.04 3.15 3.30 1xtbB1 PHE 1347 HB3 0.08 0.06 0.08 -0.04 3.06 3.24 1xtbB1 PHE 1347 HD2 0.07 0.01 -0.13 -0.04 7.28 7.19 1xtbB1 PHE 1347 HE2 0.17 0.01 -0.14 -0.04 7.38 7.38 1xtbB1 PHE 1347 HZ 0.40 0.05 -0.19 -0.04 7.32 7.53 1xtbB1 ALA 1348 H 0.18 0.25 -0.17 -0.55 8.40 8.12 1xtbB1 ALA 1348 HA -0.02 0.06 0.29 -0.75 4.34 3.92 1xtbB1 ALA 1348 HB3 0.05 0.06 -0.13 -0.04 1.41 1.35 1xtbB1 ALA 1349 H 0.03 0.13 -0.38 -0.55 8.40 7.64 1xtbB1 ALA 1349 HA -0.01 0.08 0.36 -0.75 4.34 4.02 1xtbB1 ALA 1349 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 1xtbB1 TYR 1350 H -0.02 0.46 -0.33 -0.55 8.29 7.84 1xtbB1 TYR 1350 HA -0.27 -0.04 0.42 -0.75 4.56 3.92 1xtbB1 TYR 1350 HB2 -0.30 0.06 0.07 -0.04 3.06 2.85 1xtbB1 TYR 1350 HB3 -0.53 0.20 0.14 -0.04 2.98 2.74 1xtbB1 TYR 1350 HD2 -1.14 0.02 -0.27 -0.04 7.15 5.72 1xtbB1 TYR 1350 HE2 -0.56 -0.05 -0.07 -0.04 6.85 6.13 1xtbB1 PHE 1351 H -0.14 0.51 -0.14 -0.55 8.34 8.02 1xtbB1 PHE 1351 HA -0.35 0.00 0.65 -0.75 4.62 4.16 1xtbB1 PHE 1351 HB2 -0.38 0.12 0.04 -0.04 3.15 2.89 1xtbB1 PHE 1351 HB3 -0.27 0.00 0.02 -0.04 3.06 2.77 1xtbB1 PHE 1351 HD2 -0.64 0.05 -0.07 -0.04 7.28 6.57 1xtbB1 PHE 1351 HE2 -0.17 -0.01 -0.12 -0.04 7.38 7.04 1xtbB1 PHE 1351 HZ 0.27 0.03 0.08 -0.04 7.32 7.66 1xtbB1 GLN 1352 H -0.10 0.30 -0.49 -0.55 8.47 7.63 1xtbB1 GLN 1352 HA -0.01 0.05 0.46 -0.75 4.36 4.11 1xtbB1 GLN 1352 HB2 -0.01 0.08 0.10 -0.04 2.15 2.28 1xtbB1 GLN 1352 HB3 -0.06 0.05 0.13 -0.04 2.02 2.10 1xtbB1 GLN 1352 HG2 -0.01 -0.10 0.01 -0.04 2.40 2.26 1xtbB1 GLN 1352 HG3 0.03 0.24 0.17 -0.04 2.39 2.80 1xtbB1 GLN 1352 HE21 0.07 -0.12 0.07 -0.04 6.97 6.96 1xtbB1 GLN 1352 HE22 0.11 0.59 0.27 -0.04 7.69 8.61 1xtbB1 GLN 1353 H -0.21 0.34 -0.22 -0.55 8.47 7.83 1xtbB1 GLN 1353 HA -0.12 0.07 0.52 -0.75 4.36 4.07 1xtbB1 GLN 1353 HB2 -0.16 -0.04 0.07 -0.04 2.15 1.98 1xtbB1 GLN 1353 HB3 -0.32 0.16 0.17 -0.04 2.02 1.98 1xtbB1 GLN 1353 HG2 -0.37 0.09 -0.29 -0.04 2.40 1.79 1xtbB1 GLN 1353 HG3 -0.19 -0.04 -0.14 -0.04 2.39 1.99 1xtbB1 GLN 1353 HE21 -0.11 -0.29 -0.13 -0.04 6.97 6.39 1xtbB1 GLN 1353 HE22 -0.14 0.04 -0.07 -0.04 7.69 7.48 1xtbB1 GLY 1354 H -0.51 0.57 0.10 -0.55 8.43 8.04 1xtbB1 GLY 1354 HA2 -0.43 -0.02 0.35 -0.51 4.01 3.40 1xtbB1 GLY 1354 HA3 -0.44 0.06 0.32 -0.51 4.01 3.43 1xtbB1 ASP 1355 H -0.04 0.55 -0.33 -0.55 8.40 8.03 1xtbB1 ASP 1355 HA 0.08 0.07 0.64 -0.75 4.63 4.66 1xtbB1 ASP 1355 HB2 0.08 -0.05 0.09 -0.04 2.71 2.80 1xtbB1 ASP 1355 HB3 0.04 0.05 0.17 -0.04 2.70 2.92 1xtbB1 MET 1356 H -0.01 0.40 0.05 -0.55 8.47 8.37 1xtbB1 MET 1356 HA 0.03 0.08 0.37 -0.75 4.52 4.24 1xtbB1 MET 1356 HB2 -0.02 0.17 0.25 -0.04 2.15 2.51 1xtbB1 MET 1356 HB3 -0.00 -0.07 0.07 -0.04 2.03 1.99 1xtbB1 MET 1356 HG2 0.03 0.28 0.18 -0.04 2.63 3.08 1xtbB1 MET 1356 HG3 0.02 -0.01 0.29 -0.04 2.56 2.81 1xtbB1 MET 1356 HE3 0.00 0.02 0.03 -0.04 2.10 2.11 1xtbB1 GLU 1357 H -0.05 0.54 -0.08 -0.55 8.60 8.46 1xtbB1 GLU 1357 HA -0.01 0.05 0.51 -0.75 4.29 4.08 1xtbB1 GLU 1357 HB2 -0.07 -0.07 0.13 -0.04 2.09 2.04 1xtbB1 GLU 1357 HB3 -0.07 0.07 -0.01 -0.04 1.99 1.94 1xtbB1 GLU 1357 HG2 -0.02 0.08 0.03 -0.04 2.34 2.39 1xtbB1 GLU 1357 HG3 -0.03 -0.03 0.08 -0.04 2.34 2.32 1xtbB1 SER 1358 H -0.01 0.18 -0.51 -0.55 8.46 7.59 1xtbB1 SER 1358 HA 0.01 0.15 0.64 -0.75 4.49 4.54 1xtbB1 SER 1358 HB2 0.05 0.10 0.29 -0.04 3.95 4.35 1xtbB1 SER 1358 HB3 -0.00 -0.12 0.10 -0.04 3.93 3.87 1xtbB1 ASN 1359 H 0.07 0.72 0.10 -0.55 8.53 8.88 1xtbB1 ASN 1359 HA 0.10 0.18 0.89 -0.75 4.76 5.18 1xtbB1 ASN 1359 HB2 0.24 0.10 0.10 -0.04 2.88 3.28 1xtbB1 ASN 1359 HB3 0.36 -0.12 0.19 -0.04 2.79 3.18 1xtbB1 ASN 1359 HD21 0.15 0.34 0.12 -0.04 7.03 7.60 1xtbB1 ASN 1359 HD22 0.38 -0.02 0.01 -0.04 7.74 8.07 1xtbB1 GLY 1360 H 0.03 0.38 -0.31 -0.55 8.43 7.98 1xtbB1 GLY 1360 HA2 -0.03 0.12 0.68 -0.51 4.01 4.26 1xtbB1 GLY 1360 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 1xtbB1 LYS 1361 H -0.03 0.50 -0.10 -0.55 8.42 8.24 1xtbB1 LYS 1361 HA 0.12 0.09 0.82 -0.75 4.32 4.61 1xtbB1 LYS 1361 HB2 0.04 0.04 -0.09 -0.04 1.87 1.82 1xtbB1 LYS 1361 HB3 0.06 -0.12 0.08 -0.04 1.79 1.77 1xtbB1 LYS 1361 HG2 0.06 -0.10 -0.69 -0.04 1.46 0.69 1xtbB1 LYS 1361 HG3 0.07 0.08 -0.14 -0.04 1.46 1.44 1xtbB1 LYS 1361 HD2 0.13 -0.14 -0.01 -0.04 1.69 1.63 1xtbB1 LYS 1361 HD3 0.11 0.03 -0.04 -0.04 1.68 1.74 1xtbB1 LYS 1361 HE2 0.08 -0.32 -0.06 -0.04 2.99 2.65 1xtbB1 LYS 1361 HE3 0.05 0.09 -0.21 -0.04 2.99 2.89 1xtbB1 TYR 1362 H 0.14 0.04 0.18 -0.55 8.29 8.10 1xtbB1 TYR 1362 HA -0.12 0.27 0.87 -0.75 4.56 4.82 1xtbB1 TYR 1362 HB2 -0.09 0.07 0.18 -0.04 3.06 3.18 1xtbB1 TYR 1362 HB3 -0.07 0.03 -0.16 -0.04 2.98 2.74 1xtbB1 TYR 1362 HD2 -0.03 -0.01 0.04 -0.04 7.15 7.11 1xtbB1 TYR 1362 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1xtbB1 ILE 1363 H -0.16 0.06 0.15 -0.55 8.25 7.75 1xtbB1 ILE 1363 HA -0.26 0.31 1.01 -0.75 4.18 4.49 1xtbB1 ILE 1363 HB -0.20 -0.11 0.11 -0.04 1.89 1.65 1xtbB1 ILE 1363 HG12 -1.26 -0.18 -0.19 -0.04 1.49 -0.18 1xtbB1 ILE 1363 HG13 -0.47 -0.01 -0.03 -0.04 1.21 0.66 1xtbB1 ILE 1363 HG23 -0.15 0.09 -0.13 -0.04 0.93 0.70 1xtbB1 ILE 1363 HD13 -0.58 0.09 -0.07 -0.04 0.88 0.28 1xtbB1 THR 1364 H -0.07 0.76 0.22 -0.55 8.28 8.64 1xtbB1 THR 1364 HA 0.03 0.23 0.66 -0.75 4.39 4.55 1xtbB1 THR 1364 HB 0.04 0.08 0.29 -0.04 4.32 4.69 1xtbB1 THR 1364 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 1xtbB1 LYS 1365 H 0.05 0.71 0.36 -0.55 8.42 8.99 1xtbB1 LYS 1365 HA 0.05 0.02 0.41 -0.75 4.32 4.04 1xtbB1 LYS 1365 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 1xtbB1 LYS 1365 HB3 0.05 -0.00 0.08 -0.04 1.79 1.88 1xtbB1 LYS 1365 HG2 0.09 -0.12 -0.03 -0.04 1.46 1.36 1xtbB1 LYS 1365 HG3 0.08 0.12 -0.22 -0.04 1.46 1.40 1xtbB1 LYS 1365 HD2 0.07 0.05 -0.02 -0.04 1.69 1.75 1xtbB1 LYS 1365 HD3 0.08 -0.02 0.03 -0.04 1.68 1.73 1xtbB1 LYS 1365 HE2 0.15 -0.12 0.04 -0.04 2.99 3.02 1xtbB1 LYS 1365 HE3 0.12 0.15 -0.11 -0.04 2.99 3.11 1xtbB1 SER 1366 H 0.02 0.03 -0.34 -0.55 8.46 7.62 1xtbB1 SER 1366 HA 0.01 0.19 0.67 -0.75 4.49 4.61 1xtbB1 SER 1366 HB2 0.01 0.05 0.13 -0.04 3.95 4.10 1xtbB1 SER 1366 HB3 0.02 0.02 0.06 -0.04 3.93 3.98 1xtbB1 GLY 1367 H -0.02 0.54 -0.32 -0.55 8.43 8.09 1xtbB1 GLY 1367 HA2 -0.05 0.02 0.28 -0.51 4.01 3.75 1xtbB1 GLY 1367 HA3 -0.03 0.15 0.63 -0.51 4.01 4.25 1xtbB1 ALA 1368 H -0.02 -0.07 -0.29 -0.55 8.40 7.47 1xtbB1 ALA 1368 HA -0.03 0.12 0.53 -0.75 4.34 4.20 1xtbB1 ALA 1368 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1xtbB1 ARG 1369 H -0.04 0.14 0.20 -0.55 8.46 8.21 1xtbB1 ARG 1369 HA -0.14 0.16 0.84 -0.75 4.34 4.45 1xtbB1 ARG 1369 HB2 -0.02 -0.06 0.17 -0.04 1.90 1.94 1xtbB1 ARG 1369 HB3 -0.00 -0.02 0.15 -0.04 1.80 1.89 1xtbB1 ARG 1369 HG2 0.08 0.23 0.06 -0.04 1.67 2.00 1xtbB1 ARG 1369 HG3 0.15 -0.05 0.12 -0.04 1.67 1.85 1xtbB1 ARG 1369 HD2 0.10 -0.08 0.04 -0.04 3.22 3.24 1xtbB1 ARG 1369 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 1xtbB1 VAL 1370 H -0.11 0.49 0.21 -0.55 8.24 8.29 1xtbB1 VAL 1370 HA -0.20 -0.02 0.37 -0.75 4.13 3.52 1xtbB1 VAL 1370 HB -0.95 -0.01 0.06 -0.04 2.12 1.18 1xtbB1 VAL 1370 HG13 -0.16 -0.00 -0.19 -0.04 0.97 0.58 1xtbB1 VAL 1370 HG23 -0.17 0.05 0.08 -0.04 0.95 0.86 1xtbB1 ASP 1371 H -0.20 0.09 0.12 -0.55 8.40 7.86 1xtbB1 ASP 1371 HA -0.05 0.18 0.78 -0.75 4.63 4.79 1xtbB1 ASP 1371 HB2 0.03 -0.01 0.21 -0.04 2.71 2.89 1xtbB1 ASP 1371 HB3 0.00 0.06 0.02 -0.04 2.70 2.74 1xtbB1 HIS 1372 H -0.45 0.23 -0.10 -0.55 8.41 7.54 1xtbB1 HIS 1372 HA 0.01 0.15 0.58 -0.75 4.63 4.62 1xtbB1 HIS 1372 HB2 0.02 0.06 0.11 -0.04 3.26 3.41 1xtbB1 HIS 1372 HB3 0.02 0.06 -0.10 -0.04 3.20 3.14 1xtbB1 HIS 1372 HD2 -0.06 -0.06 -0.10 -0.04 6.97 6.71 1xtbB1 HIS 1372 HE1 -0.05 0.03 -0.02 -0.04 7.75 7.66 1xtbB1 GLN 1373 H 0.11 0.15 0.10 -0.55 8.47 8.27 1xtbB1 GLN 1373 HA -0.13 0.04 0.47 -0.75 4.36 3.98 1xtbB1 GLN 1373 HB2 0.05 -0.01 -0.03 -0.04 2.15 2.12 1xtbB1 GLN 1373 HB3 -0.07 0.16 -0.05 -0.04 2.02 2.02 1xtbB1 GLN 1373 HG2 0.02 -0.08 -0.00 -0.04 2.40 2.30 1xtbB1 GLN 1373 HG3 0.03 0.12 -0.04 -0.04 2.39 2.46 1xtbB1 GLN 1373 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.79 1xtbB1 GLN 1373 HE22 -0.02 -0.01 -0.08 -0.04 7.69 7.54 1xtbB1 THR 1374 H -0.34 0.11 0.08 -0.55 8.28 7.57 1xtbB1 THR 1374 HA -2.28 0.14 0.81 -0.75 4.39 2.30 1xtbB1 THR 1374 HB -0.62 -0.08 0.34 -0.04 4.32 3.91 1xtbB1 THR 1374 HG23 -0.42 0.01 -0.09 -0.04 1.22 0.69 1xtbB1 GLY 1375 H -0.47 0.40 0.24 -0.55 8.43 8.05 1xtbB1 GLY 1375 HA2 0.15 -0.01 0.26 -0.51 4.01 3.90 1xtbB1 GLY 1375 HA3 0.00 -0.04 0.12 -0.51 4.01 3.58 1xtbB1 PRO 1376 HA 0.05 0.25 0.65 -0.51 4.44 4.88 1xtbB1 PRO 1376 HB2 0.12 -0.03 -0.23 -0.04 2.28 2.10 1xtbB1 PRO 1376 HB3 0.15 0.12 -0.12 -0.04 2.02 2.13 1xtbB1 PRO 1376 HG2 0.12 -0.08 -0.23 -0.04 2.03 1.80 1xtbB1 PRO 1376 HG3 0.18 0.01 -0.14 -0.04 2.03 2.04 1xtbB1 PRO 1376 HD2 0.21 -0.03 0.08 -0.04 3.68 3.90 1xtbB1 PRO 1376 HD3 0.35 0.15 0.03 -0.04 3.65 4.14 1xtbB1 ILE 1377 H 0.07 0.70 0.37 -0.55 8.25 8.85 1xtbB1 ILE 1377 HA 0.05 0.04 0.64 -0.75 4.18 4.15 1xtbB1 ILE 1377 HB 0.04 -0.02 0.10 -0.04 1.89 1.97 1xtbB1 ILE 1377 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.42 1xtbB1 ILE 1377 HG13 0.00 0.11 0.04 -0.04 1.21 1.32 1xtbB1 ILE 1377 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.73 1xtbB1 ILE 1377 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 1xtbB1 VAL 1378 H 0.08 0.14 0.22 -0.55 8.24 8.12 1xtbB1 VAL 1378 HA 0.12 0.32 0.88 -0.75 4.13 4.70 1xtbB1 VAL 1378 HB 0.03 -0.09 0.13 -0.04 2.12 2.15 1xtbB1 VAL 1378 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.67 1xtbB1 VAL 1378 HG23 0.04 0.04 -0.10 -0.04 0.95 0.89 1xtbB1 TRP 1379 H -0.11 0.59 0.37 -0.55 7.97 8.27 1xtbB1 TRP 1379 HA -0.05 0.07 0.54 -0.75 4.62 4.42 1xtbB1 TRP 1379 HB2 -0.12 -0.09 0.08 -0.04 3.23 3.06 1xtbB1 TRP 1379 HB3 -0.08 0.11 -0.30 -0.04 3.23 2.92 1xtbB1 TRP 1379 HD1 -0.06 0.15 -0.25 -0.04 7.22 7.02 1xtbB1 TRP 1379 HE1 -0.08 0.02 -0.25 -0.04 10.20 9.84 1xtbB1 TRP 1379 HE3 -0.40 -0.04 -0.11 -0.04 7.59 6.99 1xtbB1 TRP 1379 HZ2 -0.12 0.06 -0.16 -0.04 7.44 7.18 1xtbB1 TRP 1379 HZ3 -1.92 -0.05 -0.11 -0.04 7.13 5.01 1xtbB1 TRP 1379 HH2 -0.30 -0.00 -0.14 -0.04 7.19 6.71 1xtbB1 GLY 1380 H 0.20 0.20 0.17 -0.55 8.43 8.46 1xtbB1 GLY 1380 HA2 -0.37 -0.02 0.31 -0.51 4.01 3.42 1xtbB1 GLY 1380 HA3 -0.27 0.33 0.85 -0.51 4.01 4.41 1xtbB1 GLU 1381 H 0.25 0.26 0.23 -0.55 8.60 8.79 1xtbB1 GLU 1381 HA 0.16 0.18 0.75 -0.75 4.29 4.62 1xtbB1 GLU 1381 HB2 0.50 -0.10 0.02 -0.04 2.09 2.47 1xtbB1 GLU 1381 HB3 0.19 0.07 0.08 -0.04 1.99 2.29 1xtbB1 GLU 1381 HG2 0.30 -0.07 -0.39 -0.04 2.34 2.14 1xtbB1 GLU 1381 HG3 0.35 -0.01 -0.05 -0.04 2.34 2.59 1xtbB1 PRO 1382 HA 0.03 0.27 0.55 -0.51 4.44 4.78 1xtbB1 PRO 1382 HB2 -0.02 -0.04 -0.11 -0.04 2.28 2.07 1xtbB1 PRO 1382 HB3 0.06 0.16 0.07 -0.04 2.02 2.27 1xtbB1 PRO 1382 HG2 0.06 0.01 0.10 -0.04 2.03 2.15 1xtbB1 PRO 1382 HG3 0.14 0.04 0.13 -0.04 2.03 2.29 1xtbB1 PRO 1382 HD2 0.11 0.08 0.25 -0.04 3.68 4.08 1xtbB1 PRO 1382 HD3 0.13 0.21 0.27 -0.04 3.65 4.22 1xtbB1 GLY 1383 H -0.27 0.47 0.12 -0.55 8.43 8.21 1xtbB1 GLY 1383 HA2 -0.54 -0.09 0.48 -0.51 4.01 3.35 1xtbB1 GLY 1383 HA3 -2.11 0.12 0.24 -0.51 4.01 1.75 1xtbB1 THR 1384 H -0.16 0.13 0.08 -0.55 8.28 7.78 1xtbB1 THR 1384 HA -0.34 0.05 0.32 -0.75 4.39 3.66 1xtbB1 THR 1384 HB 0.02 0.05 0.07 -0.04 4.32 4.42 1xtbB1 THR 1384 HG23 0.12 0.03 -0.04 -0.04 1.22 1.29 1xtbB1 ASN 1385 H -0.15 0.17 -0.14 -0.55 8.53 7.86 1xtbB1 ASN 1385 HA -0.05 0.08 0.34 -0.75 4.76 4.38 1xtbB1 ASN 1385 HB2 -0.07 0.23 0.04 -0.04 2.88 3.05 1xtbB1 ASN 1385 HB3 -0.05 0.03 -0.03 -0.04 2.79 2.70 1xtbB1 ASN 1385 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.93 1xtbB1 ASN 1385 HD22 -0.05 0.03 -0.00 -0.04 7.74 7.67 1xtbB1 GLY 1386 H -0.24 0.39 -0.15 -0.55 8.43 7.88 1xtbB1 GLY 1386 HA2 -0.68 0.02 0.39 -0.51 4.01 3.22 1xtbB1 GLY 1386 HA3 -0.47 0.12 0.23 -0.51 4.01 3.38 1xtbB1 GLN 1387 H -0.72 0.28 -0.31 -0.55 8.47 7.17 1xtbB1 GLN 1387 HA -1.03 -0.03 0.35 -0.75 4.36 2.91 1xtbB1 GLN 1387 HB2 -0.39 0.24 0.09 -0.04 2.15 2.04 1xtbB1 GLN 1387 HB3 -0.42 0.03 0.03 -0.04 2.02 1.62 1xtbB1 GLN 1387 HG2 -0.31 0.03 0.03 -0.04 2.40 2.11 1xtbB1 GLN 1387 HG3 -0.73 -0.14 0.05 -0.04 2.39 1.53 1xtbB1 GLN 1387 HE21 0.03 -0.03 0.00 -0.04 6.97 6.94 1xtbB1 GLN 1387 HE22 -0.17 0.05 -0.01 -0.04 7.69 7.52 1xtbB1 HIS 1388 H -0.14 0.43 -0.44 -0.55 8.41 7.72 1xtbB1 HIS 1388 HA -0.07 0.17 0.79 -0.75 4.63 4.76 1xtbB1 HIS 1388 HB2 -0.10 0.08 0.05 -0.04 3.26 3.25 1xtbB1 HIS 1388 HB3 -0.06 -0.01 0.11 -0.04 3.20 3.20 1xtbB1 HIS 1388 HD2 -0.15 0.14 -0.13 -0.04 6.97 6.78 1xtbB1 HIS 1388 HE1 -0.04 0.00 -0.06 -0.04 7.75 7.61 1xtbB1 ALA 1389 H -0.21 0.28 -0.12 -0.55 8.40 7.80 1xtbB1 ALA 1389 HA 0.04 0.26 1.06 -0.75 4.34 4.95 1xtbB1 ALA 1389 HB3 -0.03 -0.03 0.04 -0.04 1.41 1.34 1xtbB1 PHE 1390 H -0.53 0.28 0.28 -0.55 8.34 7.82 1xtbB1 PHE 1390 HA 0.16 0.27 0.99 -0.75 4.62 5.29 1xtbB1 PHE 1390 HB2 0.25 -0.01 0.07 -0.04 3.15 3.42 1xtbB1 PHE 1390 HB3 0.18 0.08 -0.09 -0.04 3.06 3.19 1xtbB1 PHE 1390 HD2 0.30 0.03 -0.23 -0.04 7.28 7.34 1xtbB1 PHE 1390 HE2 0.12 0.03 -0.08 -0.04 7.38 7.41 1xtbB1 PHE 1390 HZ 0.13 -0.07 0.03 -0.04 7.32 7.37 1xtbB1 TYR 1391 H 0.18 0.39 0.10 -0.55 8.29 8.41 1xtbB1 TYR 1391 HA 0.27 0.03 0.33 -0.75 4.56 4.44 1xtbB1 TYR 1391 HB2 0.05 0.13 0.07 -0.04 3.06 3.27 1xtbB1 TYR 1391 HB3 0.32 0.07 -0.02 -0.04 2.98 3.31 1xtbB1 TYR 1391 HD2 -0.07 0.00 -0.11 -0.04 7.15 6.94 1xtbB1 TYR 1391 HE2 0.15 0.02 -0.09 -0.04 6.85 6.89 1xtbB1 GLN 1392 H 0.23 0.09 -0.62 -0.55 8.47 7.62 1xtbB1 GLN 1392 HA 0.19 0.10 0.34 -0.75 4.36 4.24 1xtbB1 GLN 1392 HB2 0.10 0.05 -0.03 -0.04 2.15 2.23 1xtbB1 GLN 1392 HB3 0.14 -0.02 -0.06 -0.04 2.02 2.04 1xtbB1 GLN 1392 HG2 0.07 0.01 -0.09 -0.04 2.40 2.35 1xtbB1 GLN 1392 HG3 0.08 0.01 -0.37 -0.04 2.39 2.07 1xtbB1 GLN 1392 HE21 -0.02 0.09 -0.01 -0.04 6.97 7.00 1xtbB1 GLN 1392 HE22 0.03 0.00 -0.14 -0.04 7.69 7.54 1xtbB1 LEU 1393 H 0.21 0.36 -0.20 -0.55 8.37 8.20 1xtbB1 LEU 1393 HA 0.09 0.09 0.35 -0.75 4.35 4.13 1xtbB1 LEU 1393 HB2 0.11 -0.02 0.07 -0.04 1.64 1.77 1xtbB1 LEU 1393 HB3 0.17 0.08 0.07 -0.04 1.64 1.92 1xtbB1 LEU 1393 HG 0.05 -0.07 0.08 -0.04 1.64 1.65 1xtbB1 LEU 1393 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 1xtbB1 LEU 1393 HD23 0.05 0.01 -0.25 -0.04 0.89 0.66 1xtbB1 ILE 1394 H 0.22 0.13 -0.18 -0.55 8.25 7.87 1xtbB1 ILE 1394 HA 0.07 0.08 0.39 -0.75 4.18 3.96 1xtbB1 ILE 1394 HB -0.05 0.00 0.09 -0.04 1.89 1.89 1xtbB1 ILE 1394 HG12 0.20 0.04 -0.07 -0.04 1.49 1.61 1xtbB1 ILE 1394 HG13 0.32 -0.01 -0.06 -0.04 1.21 1.42 1xtbB1 ILE 1394 HG23 -0.13 0.01 -0.09 -0.04 0.93 0.68 1xtbB1 ILE 1394 HD13 -0.07 -0.03 -0.12 -0.04 0.88 0.63 1xtbB1 HIS 1395 H 0.22 0.53 -0.19 -0.55 8.41 8.43 1xtbB1 HIS 1395 HA 0.13 0.09 0.55 -0.75 4.63 4.65 1xtbB1 HIS 1395 HB2 0.19 0.08 0.13 -0.04 3.26 3.62 1xtbB1 HIS 1395 HB3 0.28 -0.01 -0.06 -0.04 3.20 3.37 1xtbB1 HIS 1395 HD2 0.27 0.05 -0.08 -0.04 6.97 7.17 1xtbB1 HIS 1395 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.71 1xtbB1 GLN 1396 H 0.12 0.55 0.02 -0.55 8.47 8.62 1xtbB1 GLN 1396 HA -0.02 0.22 1.01 -0.75 4.36 4.83 1xtbB1 GLN 1396 HB2 -0.04 -0.02 0.10 -0.04 2.15 2.15 1xtbB1 GLN 1396 HB3 -0.10 -0.01 0.23 -0.04 2.02 2.10 1xtbB1 GLN 1396 HG2 -0.45 0.07 -0.10 -0.04 2.40 1.88 1xtbB1 GLN 1396 HG3 -0.24 -0.13 -0.22 -0.04 2.39 1.76 1xtbB1 GLN 1396 HE21 -0.48 0.28 -0.01 -0.04 6.97 6.72 1xtbB1 GLN 1396 HE22 -1.01 0.11 -0.14 -0.04 7.69 6.62 1xtbB1 GLY 1397 H 0.05 0.41 -0.12 -0.55 8.43 8.23 1xtbB1 GLY 1397 HA2 0.02 0.06 0.66 -0.51 4.01 4.24 1xtbB1 GLY 1397 HA3 0.04 -0.02 0.46 -0.51 4.01 3.97 1xtbB1 THR 1398 H 0.01 0.05 0.12 -0.55 8.28 7.91 1xtbB1 THR 1398 HA 0.01 0.30 0.87 -0.75 4.39 4.81 1xtbB1 THR 1398 HB 0.01 0.01 0.18 -0.04 4.32 4.47 1xtbB1 THR 1398 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1xtbB1 LYS 1399 H 0.02 0.14 -0.11 -0.55 8.42 7.92 1xtbB1 LYS 1399 HA 0.02 0.21 0.95 -0.75 4.32 4.75 1xtbB1 LYS 1399 HB2 0.02 -0.06 -0.01 -0.04 1.87 1.78 1xtbB1 LYS 1399 HB3 0.03 0.07 -0.19 -0.04 1.79 1.65 1xtbB1 LYS 1399 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.32 1xtbB1 LYS 1399 HG3 0.00 0.09 -0.00 -0.04 1.46 1.51 1xtbB1 LYS 1399 HD2 -0.00 -0.03 -0.39 -0.04 1.69 1.23 1xtbB1 LYS 1399 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 1xtbB1 LYS 1399 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.84 1xtbB1 LYS 1399 HE3 -0.02 0.06 -0.05 -0.04 2.99 2.95 1xtbB1 MET 1400 H 0.03 0.17 0.13 -0.55 8.47 8.25 1xtbB1 MET 1400 HA -0.02 0.19 0.69 -0.75 4.52 4.63 1xtbB1 MET 1400 HB2 0.02 0.05 0.07 -0.04 2.15 2.25 1xtbB1 MET 1400 HB3 0.02 -0.03 0.15 -0.04 2.03 2.12 1xtbB1 MET 1400 HG2 -0.17 -0.05 -0.20 -0.04 2.63 2.16 1xtbB1 MET 1400 HG3 -0.12 0.08 0.05 -0.04 2.56 2.52 1xtbB1 MET 1400 HE3 -0.57 0.00 0.03 -0.04 2.10 1.52 1xtbB1 ILE 1401 H -0.04 0.27 0.05 -0.55 8.25 7.99 1xtbB1 ILE 1401 HA 0.03 0.24 0.94 -0.75 4.18 4.63 1xtbB1 ILE 1401 HB 0.06 0.01 0.03 -0.04 1.89 1.95 1xtbB1 ILE 1401 HG12 0.15 -0.01 -0.27 -0.04 1.49 1.32 1xtbB1 ILE 1401 HG13 0.07 -0.02 -0.83 -0.04 1.21 0.39 1xtbB1 ILE 1401 HG23 0.22 -0.01 -0.27 -0.04 0.93 0.83 1xtbB1 ILE 1401 HD13 0.21 -0.02 -0.18 -0.04 0.88 0.85 1xtbB1 PRO 1402 HA -0.24 0.19 0.46 -0.51 4.44 4.34 1xtbB1 PRO 1402 HB2 -0.03 -0.05 0.05 -0.04 2.28 2.21 1xtbB1 PRO 1402 HB3 -0.25 -0.01 -0.00 -0.04 2.02 1.72 1xtbB1 PRO 1402 HG2 -0.03 0.05 0.03 -0.04 2.03 2.04 1xtbB1 PRO 1402 HG3 -0.68 0.02 0.00 -0.04 2.03 1.33 1xtbB1 PRO 1402 HD2 0.00 0.40 0.25 -0.04 3.68 4.30 1xtbB1 PRO 1402 HD3 -0.08 0.18 -0.01 -0.04 3.65 3.70 1xtbB1 CYS 1403 H -0.02 0.37 0.30 -0.55 8.50 8.60 1xtbB1 CYS 1403 HA -0.10 0.22 1.09 -0.75 4.58 5.04 1xtbB1 CYS 1403 HB2 0.19 0.04 0.11 -0.04 2.97 3.28 1xtbB1 CYS 1403 HB3 -0.06 -0.09 -0.11 -0.04 2.97 2.67 1xtbB1 ASP 1404 H -0.05 0.70 0.27 -0.55 8.40 8.76 1xtbB1 ASP 1404 HA 0.20 0.16 0.97 -0.75 4.63 5.21 1xtbB1 ASP 1404 HB2 0.06 0.09 0.20 -0.04 2.71 3.02 1xtbB1 ASP 1404 HB3 0.23 -0.07 -0.05 -0.04 2.70 2.77 1xtbB1 PHE 1405 H 0.39 0.84 0.35 -0.55 8.34 9.37 1xtbB1 PHE 1405 HA 0.19 0.25 0.91 -0.75 4.62 5.22 1xtbB1 PHE 1405 HB2 -0.19 0.08 0.26 -0.04 3.15 3.25 1xtbB1 PHE 1405 HB3 -0.42 -0.02 0.05 -0.04 3.06 2.62 1xtbB1 PHE 1405 HD2 -0.30 0.01 -0.07 -0.04 7.28 6.87 1xtbB1 PHE 1405 HE2 0.05 0.01 -0.07 -0.04 7.38 7.33 1xtbB1 PHE 1405 HZ -0.10 0.01 -0.12 -0.04 7.32 7.06 1xtbB1 LEU 1406 H 0.41 0.42 0.27 -0.55 8.37 8.92 1xtbB1 LEU 1406 HA 0.37 0.44 1.11 -0.75 4.35 5.51 1xtbB1 LEU 1406 HB2 0.26 -0.13 -0.01 -0.04 1.64 1.72 1xtbB1 LEU 1406 HB3 0.42 0.01 -0.00 -0.04 1.64 2.03 1xtbB1 LEU 1406 HG 0.34 0.08 -0.36 -0.04 1.64 1.66 1xtbB1 LEU 1406 HD13 0.28 0.01 -0.33 -0.04 0.93 0.85 1xtbB1 LEU 1406 HD23 0.29 -0.01 -0.14 -0.04 0.89 1.00 1xtbB1 ILE 1407 H -0.22 0.53 0.33 -0.55 8.25 8.33 1xtbB1 ILE 1407 HA -0.15 0.07 0.48 -0.75 4.18 3.83 1xtbB1 ILE 1407 HB -0.57 0.03 -0.12 -0.04 1.89 1.20 1xtbB1 ILE 1407 HG12 -0.29 0.20 -0.09 -0.04 1.49 1.26 1xtbB1 ILE 1407 HG13 -0.07 0.20 0.24 -0.04 1.21 1.55 1xtbB1 ILE 1407 HG23 -1.44 -0.02 -0.18 -0.04 0.93 -0.74 1xtbB1 ILE 1407 HD13 -0.28 -0.04 -0.05 -0.04 0.88 0.47 1xtbB1 PRO 1408 HA -0.91 0.29 0.80 -0.51 4.44 4.11 1xtbB1 PRO 1408 HB2 0.02 0.13 0.01 -0.04 2.28 2.40 1xtbB1 PRO 1408 HB3 0.24 -0.09 -0.05 -0.04 2.02 2.08 1xtbB1 PRO 1408 HG2 0.06 0.07 0.05 -0.04 2.03 2.17 1xtbB1 PRO 1408 HG3 0.14 -0.05 0.09 -0.04 2.03 2.17 1xtbB1 PRO 1408 HD2 -0.02 0.27 0.25 -0.04 3.68 4.14 1xtbB1 PRO 1408 HD3 0.01 0.04 0.03 -0.04 3.65 3.69 1xtbB1 VAL 1409 H -0.17 0.59 0.26 -0.55 8.24 8.38 1xtbB1 VAL 1409 HA -0.04 0.03 0.41 -0.75 4.13 3.77 1xtbB1 VAL 1409 HB -0.02 0.06 0.24 -0.04 2.12 2.36 1xtbB1 VAL 1409 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.84 1xtbB1 VAL 1409 HG23 -0.08 0.00 -0.08 -0.04 0.95 0.75 1xtbB1 GLN 1410 H -0.00 0.58 0.18 -0.55 8.47 8.68 1xtbB1 GLN 1410 HA -0.06 0.09 0.86 -0.75 4.36 4.49 1xtbB1 GLN 1410 HB2 -0.00 -0.03 0.19 -0.04 2.15 2.26 1xtbB1 GLN 1410 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 1xtbB1 GLN 1410 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.34 1xtbB1 GLN 1410 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 1xtbB1 GLN 1410 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1xtbB1 GLN 1410 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1xtbB1 THR 1411 H -0.34 0.13 0.17 -0.55 8.28 7.68 1xtbB1 THR 1411 HA -0.24 0.16 0.76 -0.75 4.39 4.31 1xtbB1 THR 1411 HB -1.14 0.11 0.05 -0.04 4.32 3.30 1xtbB1 THR 1411 HG23 -0.20 0.01 -0.11 -0.04 1.22 0.88 1xtbB1 GLN 1412 H -0.05 0.13 0.19 -0.55 8.47 8.20 1xtbB1 GLN 1412 HA -0.17 0.16 0.55 -0.75 4.36 4.15 1xtbB1 GLN 1412 HB2 -0.02 -0.05 0.11 -0.04 2.15 2.15 1xtbB1 GLN 1412 HB3 -0.34 0.07 0.14 -0.04 2.02 1.85 1xtbB1 GLN 1412 HG2 0.08 -0.09 0.09 -0.04 2.40 2.44 1xtbB1 GLN 1412 HG3 0.11 0.06 0.10 -0.04 2.39 2.61 1xtbB1 GLN 1412 HE21 0.20 -0.03 -0.11 -0.04 6.97 6.99 1xtbB1 GLN 1412 HE22 0.14 -0.04 -0.04 -0.04 7.69 7.71 1xtbB1 HIS 1413 H -0.07 -0.05 -0.30 -0.55 8.41 7.45 1xtbB1 HIS 1413 HA -0.04 0.30 0.80 -0.75 4.63 4.93 1xtbB1 HIS 1413 HB2 -0.06 -0.07 0.17 -0.04 3.26 3.26 1xtbB1 HIS 1413 HB3 -0.06 -0.02 0.12 -0.04 3.20 3.20 1xtbB1 HIS 1413 HD2 -0.01 -0.09 -0.04 -0.04 6.97 6.78 1xtbB1 HIS 1413 HE1 0.02 0.05 0.00 -0.04 7.75 7.78 1xtbB1 PRO 1414 HA 0.01 0.03 0.54 -0.51 4.44 4.50 1xtbB1 PRO 1414 HB2 -0.00 -0.00 0.19 -0.04 2.28 2.42 1xtbB1 PRO 1414 HB3 -0.04 0.04 0.10 -0.04 2.02 2.09 1xtbB1 PRO 1414 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 1xtbB1 PRO 1414 HG3 -0.03 0.10 0.03 -0.04 2.03 2.08 1xtbB1 PRO 1414 HD2 -0.04 0.21 -0.04 -0.04 3.68 3.77 1xtbB1 PRO 1414 HD3 -0.08 0.26 -0.27 -0.04 3.65 3.53 1xtbB1 ILE 1415 H -0.01 0.54 -0.15 -0.55 8.25 8.08 1xtbB1 ILE 1415 HA -0.01 0.12 0.43 -0.75 4.18 3.97 1xtbB1 ILE 1415 HB -0.09 -0.00 0.11 -0.04 1.89 1.86 1xtbB1 ILE 1415 HG12 -0.16 0.15 0.15 -0.04 1.49 1.59 1xtbB1 ILE 1415 HG13 -0.23 -0.12 -0.16 -0.04 1.21 0.65 1xtbB1 ILE 1415 HG23 -0.06 0.03 -0.01 -0.04 0.93 0.85 1xtbB1 ILE 1415 HD13 -0.57 0.02 0.01 -0.04 0.88 0.30 1xtbB1 ARG 1416 H 0.00 0.22 0.19 -0.55 8.46 8.31 1xtbB1 ARG 1416 HA 0.04 0.11 0.36 -0.75 4.34 4.09 1xtbB1 ARG 1416 HB2 0.19 -0.05 -0.05 -0.04 1.90 1.95 1xtbB1 ARG 1416 HB3 0.10 0.07 0.22 -0.04 1.80 2.15 1xtbB1 ARG 1416 HG2 0.05 -0.06 -0.09 -0.04 1.67 1.52 1xtbB1 ARG 1416 HG3 0.32 0.02 -0.04 -0.04 1.67 1.93 1xtbB1 ARG 1416 HD2 0.04 0.01 0.08 -0.04 3.22 3.31 1xtbB1 ARG 1416 HD3 0.07 0.04 0.02 -0.04 3.22 3.32 1xtbB1 LYS 1417 H 0.02 0.11 -0.24 -0.55 8.42 7.76 1xtbB1 LYS 1417 HA 0.02 0.10 0.29 -0.75 4.32 3.97 1xtbB1 LYS 1417 HB2 0.02 0.12 -0.15 -0.04 1.87 1.83 1xtbB1 LYS 1417 HB3 0.02 0.02 0.23 -0.04 1.79 2.02 1xtbB1 LYS 1417 HG2 0.01 0.03 0.05 -0.04 1.46 1.52 1xtbB1 LYS 1417 HG3 0.01 -0.08 -0.08 -0.04 1.46 1.27 1xtbB1 LYS 1417 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1xtbB1 LYS 1417 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 1xtbB1 LYS 1417 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 1xtbB1 LYS 1417 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1xtbB1 GLY 1418 H 0.05 0.37 -0.49 -0.55 8.43 7.81 1xtbB1 GLY 1418 HA2 0.08 -0.11 0.28 -0.51 4.01 3.75 1xtbB1 GLY 1418 HA3 0.06 0.16 0.49 -0.51 4.01 4.21 1xtbB1 LEU 1419 H 0.09 0.46 -0.36 -0.55 8.37 8.01 1xtbB1 LEU 1419 HA 0.04 0.08 0.37 -0.75 4.35 4.09 1xtbB1 LEU 1419 HB2 0.05 0.17 0.14 -0.04 1.64 1.96 1xtbB1 LEU 1419 HB3 0.13 -0.08 0.14 -0.04 1.64 1.79 1xtbB1 LEU 1419 HG -0.07 -0.05 -0.29 -0.04 1.64 1.19 1xtbB1 LEU 1419 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 1xtbB1 LEU 1419 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1xtbB1 HIS 1420 H 0.31 0.19 -0.12 -0.55 8.41 8.25 1xtbB1 HIS 1420 HA 0.03 0.11 0.44 -0.75 4.63 4.45 1xtbB1 HIS 1420 HB2 0.05 -0.01 0.10 -0.04 3.26 3.36 1xtbB1 HIS 1420 HB3 0.04 0.02 -0.01 -0.04 3.20 3.21 1xtbB1 HIS 1420 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 1xtbB1 HIS 1420 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.70 1xtbB1 HIS 1421 H 0.23 0.11 -0.21 -0.55 8.41 8.00 1xtbB1 HIS 1421 HA 0.06 0.04 0.44 -0.75 4.63 4.41 1xtbB1 HIS 1421 HB2 0.04 -0.08 0.11 -0.04 3.26 3.29 1xtbB1 HIS 1421 HB3 0.02 0.14 0.07 -0.04 3.20 3.39 1xtbB1 HIS 1421 HD2 -0.02 0.07 0.08 -0.04 6.97 7.05 1xtbB1 HIS 1421 HE1 -0.03 0.04 0.01 -0.04 7.75 7.72 1xtbB1 LYS 1422 H 0.08 0.51 -0.20 -0.55 8.42 8.25 1xtbB1 LYS 1422 HA -0.04 0.04 0.44 -0.75 4.32 4.01 1xtbB1 LYS 1422 HB2 0.02 0.07 0.12 -0.04 1.87 2.04 1xtbB1 LYS 1422 HB3 0.01 0.13 0.20 -0.04 1.79 2.09 1xtbB1 LYS 1422 HG2 -0.01 -0.03 -0.21 -0.04 1.46 1.17 1xtbB1 LYS 1422 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 1xtbB1 LYS 1422 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 1xtbB1 LYS 1422 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1xtbB1 LYS 1422 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1xtbB1 LYS 1422 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1xtbB1 ILE 1423 H -0.00 0.47 -0.13 -0.55 8.25 8.04 1xtbB1 ILE 1423 HA -0.01 0.04 0.44 -0.75 4.18 3.89 1xtbB1 ILE 1423 HB -0.03 0.11 0.17 -0.04 1.89 2.10 1xtbB1 ILE 1423 HG12 -0.03 -0.03 0.04 -0.04 1.49 1.43 1xtbB1 ILE 1423 HG13 -0.03 0.17 0.12 -0.04 1.21 1.42 1xtbB1 ILE 1423 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1xtbB1 ILE 1423 HD13 -0.10 -0.02 -0.01 -0.04 0.88 0.71 1xtbB1 LEU 1424 H 0.00 0.47 -0.13 -0.55 8.37 8.16 1xtbB1 LEU 1424 HA 0.11 -0.03 0.42 -0.75 4.35 4.10 1xtbB1 LEU 1424 HB2 0.08 0.02 0.12 -0.04 1.64 1.82 1xtbB1 LEU 1424 HB3 -0.09 0.12 0.18 -0.04 1.64 1.80 1xtbB1 LEU 1424 HG 0.20 -0.01 -0.10 -0.04 1.64 1.69 1xtbB1 LEU 1424 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.93 1xtbB1 LEU 1424 HD23 0.16 0.04 -0.01 -0.04 0.89 1.03 1xtbB1 LEU 1425 H -0.17 0.69 -0.11 -0.55 8.37 8.24 1xtbB1 LEU 1425 HA -0.12 -0.01 0.44 -0.75 4.35 3.92 1xtbB1 LEU 1425 HB2 -0.14 0.16 0.21 -0.04 1.64 1.82 1xtbB1 LEU 1425 HB3 -0.11 -0.07 -0.00 -0.04 1.64 1.42 1xtbB1 LEU 1425 HG -0.68 0.04 0.09 -0.04 1.64 1.05 1xtbB1 LEU 1425 HD13 -0.14 0.02 0.01 -0.04 0.93 0.77 1xtbB1 LEU 1425 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.54 1xtbB1 ALA 1426 H -0.02 0.53 -0.17 -0.55 8.40 8.19 1xtbB1 ALA 1426 HA -0.01 0.01 0.41 -0.75 4.34 3.98 1xtbB1 ALA 1426 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1xtbB1 ASN 1427 H 0.06 0.48 -0.24 -0.55 8.53 8.29 1xtbB1 ASN 1427 HA 0.04 0.03 0.50 -0.75 4.76 4.59 1xtbB1 ASN 1427 HB2 0.21 0.14 0.18 -0.04 2.88 3.37 1xtbB1 ASN 1427 HB3 0.27 -0.09 -0.00 -0.04 2.79 2.93 1xtbB1 ASN 1427 HD21 0.03 -0.06 -0.01 -0.04 7.03 6.95 1xtbB1 ASN 1427 HD22 0.06 0.53 0.08 -0.04 7.74 8.36 1xtbB1 PHE 1428 H 0.14 0.56 -0.05 -0.55 8.34 8.44 1xtbB1 PHE 1428 HA -0.71 -0.04 0.39 -0.75 4.62 3.51 1xtbB1 PHE 1428 HB2 -0.40 0.00 0.13 -0.04 3.15 2.84 1xtbB1 PHE 1428 HB3 -0.19 0.16 0.20 -0.04 3.06 3.19 1xtbB1 PHE 1428 HD2 -0.32 0.02 -0.12 -0.04 7.28 6.81 1xtbB1 PHE 1428 HE2 0.03 -0.07 -0.43 -0.04 7.38 6.87 1xtbB1 PHE 1428 HZ 0.04 -0.03 -0.23 -0.04 7.32 7.06 1xtbB1 LEU 1429 H 0.07 0.54 -0.25 -0.55 8.37 8.18 1xtbB1 LEU 1429 HA -0.23 0.01 0.44 -0.75 4.35 3.82 1xtbB1 LEU 1429 HB2 -0.03 0.12 0.13 -0.04 1.64 1.82 1xtbB1 LEU 1429 HB3 -0.07 -0.05 -0.02 -0.04 1.64 1.47 1xtbB1 LEU 1429 HG 0.19 0.08 0.04 -0.04 1.64 1.91 1xtbB1 LEU 1429 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.78 1xtbB1 LEU 1429 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 1xtbB1 ALA 1430 H -0.07 0.59 -0.02 -0.55 8.40 8.36 1xtbB1 ALA 1430 HA -0.10 0.00 0.42 -0.75 4.34 3.91 1xtbB1 ALA 1430 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 1xtbB1 GLN 1431 H -0.09 0.65 -0.16 -0.55 8.47 8.32 1xtbB1 GLN 1431 HA 0.08 0.03 0.42 -0.75 4.36 4.14 1xtbB1 GLN 1431 HB2 -0.04 0.13 0.12 -0.04 2.15 2.32 1xtbB1 GLN 1431 HB3 0.28 -0.03 -0.03 -0.04 2.02 2.19 1xtbB1 GLN 1431 HG2 0.18 0.13 0.07 -0.04 2.40 2.73 1xtbB1 GLN 1431 HG3 0.55 -0.11 -0.01 -0.04 2.39 2.78 1xtbB1 GLN 1431 HE21 0.06 0.04 -0.02 -0.04 6.97 7.00 1xtbB1 GLN 1431 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.68 1xtbB1 THR 1432 H -0.55 0.35 -0.14 -0.55 8.28 7.39 1xtbB1 THR 1432 HA -0.44 0.10 0.44 -0.75 4.39 3.73 1xtbB1 THR 1432 HB -0.38 -0.02 -0.01 -0.04 4.32 3.87 1xtbB1 THR 1432 HG23 -1.27 0.02 0.00 -0.04 1.22 -0.07 1xtbB1 GLU 1433 H -0.23 0.43 -0.20 -0.55 8.60 8.06 1xtbB1 GLU 1433 HA -0.19 0.00 0.43 -0.75 4.29 3.77 1xtbB1 GLU 1433 HB2 -0.17 0.05 0.11 -0.04 2.09 2.04 1xtbB1 GLU 1433 HB3 -0.13 0.11 0.15 -0.04 1.99 2.08 1xtbB1 GLU 1433 HG2 -0.13 -0.02 -0.08 -0.04 2.34 2.07 1xtbB1 GLU 1433 HG3 -0.17 -0.04 0.04 -0.04 2.34 2.13 1xtbB1 ALA 1434 H -0.09 0.64 -0.13 -0.55 8.40 8.27 1xtbB1 ALA 1434 HA -0.08 -0.01 0.44 -0.75 4.34 3.94 1xtbB1 ALA 1434 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1xtbB1 LEU 1435 H -0.00 0.56 -0.08 -0.55 8.37 8.30 1xtbB1 LEU 1435 HA 0.07 0.02 0.38 -0.75 4.35 4.07 1xtbB1 LEU 1435 HB2 -0.12 0.02 0.14 -0.04 1.64 1.65 1xtbB1 LEU 1435 HB3 -0.08 0.13 0.02 -0.04 1.64 1.67 1xtbB1 LEU 1435 HG -0.15 0.07 0.05 -0.04 1.64 1.57 1xtbB1 LEU 1435 HD13 -0.10 -0.04 -0.12 -0.04 0.93 0.63 1xtbB1 LEU 1435 HD23 -0.44 -0.02 -0.09 -0.04 0.89 0.30 1xtbB1 MET 1436 H -0.07 0.38 -0.39 -0.55 8.47 7.85 1xtbB1 MET 1436 HA 0.01 -0.00 0.55 -0.75 4.52 4.32 1xtbB1 MET 1436 HB2 -0.08 0.06 0.09 -0.04 2.15 2.18 1xtbB1 MET 1436 HB3 -0.13 0.07 0.20 -0.04 2.03 2.13 1xtbB1 MET 1436 HG2 0.06 -0.11 -0.08 -0.04 2.63 2.47 1xtbB1 MET 1436 HG3 -0.19 -0.04 -0.08 -0.04 2.56 2.21 1xtbB1 MET 1436 HE3 -0.48 -0.00 -0.05 -0.04 2.10 1.53 1xtbB1 LYS 1437 H -0.06 0.74 0.15 -0.55 8.42 8.70 1xtbB1 LYS 1437 HA -0.00 -0.08 0.48 -0.75 4.32 3.97 1xtbB1 LYS 1437 HB2 -0.08 -0.05 0.15 -0.04 1.87 1.85 1xtbB1 LYS 1437 HB3 -0.06 0.05 0.16 -0.04 1.79 1.90 1xtbB1 LYS 1437 HG2 -0.02 0.14 -0.12 -0.04 1.46 1.41 1xtbB1 LYS 1437 HG3 -0.03 -0.11 0.04 -0.04 1.46 1.33 1xtbB1 LYS 1437 HD2 -0.07 -0.05 -0.00 -0.04 1.69 1.52 1xtbB1 LYS 1437 HD3 -0.07 0.04 -0.02 -0.04 1.68 1.59 1xtbB1 LYS 1437 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1xtbB1 LYS 1437 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.87 1xtbB1 GLY 1438 H 0.01 0.47 0.09 -0.55 8.43 8.45 1xtbB1 GLY 1438 HA2 0.13 0.00 0.28 -0.51 4.01 3.91 1xtbB1 GLY 1438 HA3 0.11 0.14 0.24 -0.51 4.01 4.00 1xtbB1 LYS 1439 H 0.18 0.79 0.30 -0.55 8.42 9.14 1xtbB1 LYS 1439 HA 0.03 0.02 0.65 -0.75 4.32 4.27 1xtbB1 LYS 1439 HB2 -0.07 0.08 -0.10 -0.04 1.87 1.74 1xtbB1 LYS 1439 HB3 0.20 -0.02 0.17 -0.04 1.79 2.10 1xtbB1 LYS 1439 HG2 0.07 0.05 -0.20 -0.04 1.46 1.33 1xtbB1 LYS 1439 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 1xtbB1 LYS 1439 HD2 0.14 0.29 0.05 -0.04 1.69 2.13 1xtbB1 LYS 1439 HD3 0.05 -0.08 -0.12 -0.04 1.68 1.49 1xtbB1 LYS 1439 HE2 -0.05 -0.05 -0.05 -0.04 2.99 2.80 1xtbB1 LYS 1439 HE3 -0.16 0.01 -0.04 -0.04 2.99 2.75 1xtbB1 SER 1440 H 0.04 0.10 0.12 -0.55 8.46 8.18 1xtbB1 SER 1440 HA 0.05 0.23 0.44 -0.75 4.49 4.46 1xtbB1 SER 1440 HB2 0.03 -0.05 0.18 -0.04 3.95 4.07 1xtbB1 SER 1440 HB3 0.04 0.17 0.14 -0.04 3.93 4.23 1xtbB1 THR 1441 H 0.03 0.21 0.18 -0.55 8.28 8.14 1xtbB1 THR 1441 HA 0.03 0.20 0.38 -0.75 4.39 4.25 1xtbB1 THR 1441 HB 0.01 -0.07 0.13 -0.04 4.32 4.36 1xtbB1 THR 1441 HG23 0.01 0.02 -0.11 -0.04 1.22 1.09 1xtbB1 GLU 1442 H 0.02 0.10 -0.08 -0.55 8.60 8.10 1xtbB1 GLU 1442 HA 0.01 0.09 0.40 -0.75 4.29 4.04 1xtbB1 GLU 1442 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 1xtbB1 GLU 1442 HB3 0.01 0.05 -0.01 -0.04 1.99 2.01 1xtbB1 GLU 1442 HG2 0.01 -0.03 0.05 -0.04 2.34 2.34 1xtbB1 GLU 1442 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 1xtbB1 GLU 1443 H 0.02 0.03 -0.37 -0.55 8.60 7.74 1xtbB1 GLU 1443 HA 0.01 0.06 0.42 -0.75 4.29 4.02 1xtbB1 GLU 1443 HB2 0.03 0.09 0.08 -0.04 2.09 2.24 1xtbB1 GLU 1443 HB3 0.01 0.07 -0.00 -0.04 1.99 2.02 1xtbB1 GLU 1443 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1xtbB1 GLU 1443 HG3 0.02 -0.11 0.03 -0.04 2.34 2.24 1xtbB1 ALA 1444 H 0.04 0.63 -0.19 -0.55 8.40 8.32 1xtbB1 ALA 1444 HA 0.04 0.03 0.35 -0.75 4.34 4.01 1xtbB1 ALA 1444 HB3 0.06 0.05 -0.02 -0.04 1.41 1.46 1xtbB1 ARG 1445 H 0.02 0.66 -0.10 -0.55 8.46 8.49 1xtbB1 ARG 1445 HA 0.02 0.01 0.37 -0.75 4.34 3.99 1xtbB1 ARG 1445 HB2 0.02 0.04 0.07 -0.04 1.90 1.98 1xtbB1 ARG 1445 HB3 0.01 0.05 0.14 -0.04 1.80 1.96 1xtbB1 ARG 1445 HG2 0.01 -0.02 -0.31 -0.04 1.67 1.31 1xtbB1 ARG 1445 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 1xtbB1 ARG 1445 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.13 1xtbB1 ARG 1445 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1xtbB1 LYS 1446 H 0.01 0.55 -0.18 -0.55 8.42 8.25 1xtbB1 LYS 1446 HA 0.01 -0.02 0.39 -0.75 4.32 3.94 1xtbB1 LYS 1446 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 1xtbB1 LYS 1446 HB3 0.01 0.15 0.13 -0.04 1.79 2.03 1xtbB1 LYS 1446 HG2 0.00 -0.00 -0.13 -0.04 1.46 1.29 1xtbB1 LYS 1446 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 1xtbB1 LYS 1446 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1xtbB1 LYS 1446 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1xtbB1 LYS 1446 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1xtbB1 LYS 1446 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1xtbB1 GLU 1447 H 0.01 0.45 -0.31 -0.55 8.60 8.21 1xtbB1 GLU 1447 HA 0.00 0.01 0.44 -0.75 4.29 3.99 1xtbB1 GLU 1447 HB2 0.02 0.19 0.17 -0.04 2.09 2.43 1xtbB1 GLU 1447 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.90 1xtbB1 GLU 1447 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.24 1xtbB1 GLU 1447 HG3 0.00 0.11 0.04 -0.04 2.34 2.45 1xtbB1 LEU 1448 H 0.02 0.57 -0.05 -0.55 8.37 8.36 1xtbB1 LEU 1448 HA 0.01 0.02 0.42 -0.75 4.35 4.05 1xtbB1 LEU 1448 HB2 0.02 0.11 0.16 -0.04 1.64 1.89 1xtbB1 LEU 1448 HB3 0.02 -0.11 -0.00 -0.04 1.64 1.51 1xtbB1 LEU 1448 HG 0.03 0.13 0.01 -0.04 1.64 1.77 1xtbB1 LEU 1448 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1xtbB1 LEU 1448 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1xtbB1 GLN 1449 H 0.01 0.63 -0.14 -0.55 8.47 8.43 1xtbB1 GLN 1449 HA 0.01 0.05 0.44 -0.75 4.36 4.11 1xtbB1 GLN 1449 HB2 0.01 0.11 0.15 -0.04 2.15 2.38 1xtbB1 GLN 1449 HB3 0.01 -0.05 -0.00 -0.04 2.02 1.94 1xtbB1 GLN 1449 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 1xtbB1 GLN 1449 HG3 0.01 0.09 0.01 -0.04 2.39 2.46 1xtbB1 GLN 1449 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.84 1xtbB1 GLN 1449 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 1xtbB1 ALA 1450 H 0.01 0.52 -0.14 -0.55 8.40 8.24 1xtbB1 ALA 1450 HA 0.00 0.01 0.45 -0.75 4.34 4.04 1xtbB1 ALA 1450 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1xtbB1 ALA 1451 H 0.01 0.35 -0.41 -0.55 8.40 7.79 1xtbB1 ALA 1451 HA 0.00 0.05 0.50 -0.75 4.34 4.13 1xtbB1 ALA 1451 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1xtbB1 GLY 1452 H 0.00 0.37 -0.65 -0.55 8.43 7.62 1xtbB1 GLY 1452 HA2 0.00 0.04 0.26 -0.51 4.01 3.81 1xtbB1 GLY 1452 HA3 0.00 0.02 0.47 -0.51 4.01 3.99 1xtbB1 LYS 1453 H 0.01 0.40 -0.07 -0.55 8.42 8.20 1xtbB1 LYS 1453 HA 0.01 0.01 0.44 -0.75 4.32 4.03 1xtbB1 LYS 1453 HB2 0.01 0.08 -0.03 -0.04 1.87 1.89 1xtbB1 LYS 1453 HB3 0.01 -0.12 -0.06 -0.04 1.79 1.58 1xtbB1 LYS 1453 HG2 0.01 0.08 -0.06 -0.04 1.46 1.45 1xtbB1 LYS 1453 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.36 1xtbB1 LYS 1453 HD2 0.01 -0.10 -0.08 -0.04 1.69 1.48 1xtbB1 LYS 1453 HD3 0.01 0.03 -0.06 -0.04 1.68 1.61 1xtbB1 LYS 1453 HE2 0.01 0.05 -0.06 -0.04 2.99 2.95 1xtbB1 LYS 1453 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 1xtbB1 SER 1454 H 0.01 0.04 0.17 -0.55 8.46 8.13 1xtbB1 SER 1454 HA 0.01 0.23 0.52 -0.75 4.49 4.49 1xtbB1 SER 1454 HB2 0.00 0.04 0.17 -0.04 3.95 4.12 1xtbB1 SER 1454 HB3 0.00 0.12 0.15 -0.04 3.93 4.16 1xtbB1 PRO 1455 HA 0.01 0.13 0.43 -0.51 4.44 4.50 1xtbB1 PRO 1455 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1xtbB1 PRO 1455 HB3 0.01 0.09 0.12 -0.04 2.02 2.19 1xtbB1 PRO 1455 HG2 0.01 -0.09 0.14 -0.04 2.03 2.04 1xtbB1 PRO 1455 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1xtbB1 PRO 1455 HD2 0.00 0.08 0.25 -0.04 3.68 3.98 1xtbB1 PRO 1455 HD3 0.01 0.22 0.20 -0.04 3.65 4.03 1xtbB1 GLU 1456 H 0.01 0.14 -0.11 -0.55 8.60 8.10 1xtbB1 GLU 1456 HA 0.01 0.14 0.52 -0.75 4.29 4.20 1xtbB1 GLU 1456 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 1xtbB1 GLU 1456 HB3 0.01 0.06 0.03 -0.04 1.99 2.04 1xtbB1 GLU 1456 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.22 1xtbB1 GLU 1456 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 1xtbB1 ASP 1457 H 0.01 0.08 -0.32 -0.55 8.40 7.63 1xtbB1 ASP 1457 HA 0.01 0.16 0.66 -0.75 4.63 4.71 1xtbB1 ASP 1457 HB2 0.01 -0.08 0.12 -0.04 2.71 2.72 1xtbB1 ASP 1457 HB3 0.01 0.07 -0.02 -0.04 2.70 2.73 1xtbB1 LEU 1458 H 0.01 0.54 -0.16 -0.55 8.37 8.22 1xtbB1 LEU 1458 HA 0.02 0.05 0.36 -0.75 4.35 4.02 1xtbB1 LEU 1458 HB2 0.01 0.12 -0.09 -0.04 1.64 1.64 1xtbB1 LEU 1458 HB3 0.01 0.08 0.07 -0.04 1.64 1.77 1xtbB1 LEU 1458 HG 0.02 -0.04 -0.01 -0.04 1.64 1.57 1xtbB1 LEU 1458 HD13 0.01 0.02 -0.13 -0.04 0.93 0.79 1xtbB1 LEU 1458 HD23 0.02 -0.02 -0.27 -0.04 0.89 0.57 1xtbB1 MET 1459 H 0.02 0.37 -0.26 -0.55 8.47 8.05 1xtbB1 MET 1459 HA 0.02 0.04 0.35 -0.75 4.52 4.17 1xtbB1 MET 1459 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 1xtbB1 MET 1459 HB3 0.02 0.02 0.10 -0.04 2.03 2.12 1xtbB1 MET 1459 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 1xtbB1 MET 1459 HG3 0.01 -0.04 -0.02 -0.04 2.56 2.47 1xtbB1 MET 1459 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.05 1xtbB1 LYS 1460 H 0.03 0.25 -0.33 -0.55 8.42 7.82 1xtbB1 LYS 1460 HA 0.06 0.11 0.59 -0.75 4.32 4.32 1xtbB1 LYS 1460 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 1xtbB1 LYS 1460 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 1xtbB1 LYS 1460 HG2 0.02 0.06 0.16 -0.04 1.46 1.66 1xtbB1 LYS 1460 HG3 0.03 0.06 -0.30 -0.04 1.46 1.21 1xtbB1 LYS 1460 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1xtbB1 LYS 1460 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1xtbB1 LYS 1460 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1xtbB1 LYS 1460 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1xtbB1 LEU 1461 H 0.05 0.31 -0.26 -0.55 8.37 7.92 1xtbB1 LEU 1461 HA 0.15 0.10 0.63 -0.75 4.35 4.47 1xtbB1 LEU 1461 HB2 0.04 0.24 0.15 -0.04 1.64 2.03 1xtbB1 LEU 1461 HB3 0.05 -0.02 -0.11 -0.04 1.64 1.53 1xtbB1 LEU 1461 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 1xtbB1 LEU 1461 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 1xtbB1 LEU 1461 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1xtbB1 LEU 1462 H 0.05 0.58 -0.03 -0.55 8.37 8.41 1xtbB1 LEU 1462 HA 0.04 -0.04 0.25 -0.75 4.35 3.85 1xtbB1 LEU 1462 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 1xtbB1 LEU 1462 HB3 0.02 0.08 0.09 -0.04 1.64 1.78 1xtbB1 LEU 1462 HG 0.01 -0.01 -0.27 -0.04 1.64 1.33 1xtbB1 LEU 1462 HD13 0.02 0.00 -0.05 -0.04 0.93 0.87 1xtbB1 LEU 1462 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1xtbB1 PRO 1463 HA -0.07 -0.01 0.42 -0.51 4.44 4.27 1xtbB1 PRO 1463 HB2 -0.39 0.05 0.02 -0.04 2.28 1.92 1xtbB1 PRO 1463 HB3 -0.17 -0.00 0.06 -0.04 2.02 1.87 1xtbB1 PRO 1463 HG2 -0.07 0.07 0.03 -0.04 2.03 2.02 1xtbB1 PRO 1463 HG3 -0.05 -0.04 0.05 -0.04 2.03 1.95 1xtbB1 PRO 1463 HD2 0.03 0.22 -0.48 -0.04 3.68 3.40 1xtbB1 PRO 1463 HD3 0.00 0.11 -0.01 -0.04 3.65 3.71 1xtbB1 HIS 1464 H -0.07 0.27 -0.18 -0.55 8.41 7.88 1xtbB1 HIS 1464 HA -0.05 0.06 0.44 -0.75 4.63 4.32 1xtbB1 HIS 1464 HB2 -0.01 0.12 0.09 -0.04 3.26 3.43 1xtbB1 HIS 1464 HB3 -0.03 -0.06 0.09 -0.04 3.20 3.17 1xtbB1 HIS 1464 HD2 -0.00 0.30 0.19 -0.04 6.97 7.41 1xtbB1 HIS 1464 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.66 1xtbB1 LYS 1465 H 0.06 0.43 -0.40 -0.55 8.42 7.95 1xtbB1 LYS 1465 HA 0.09 0.11 0.67 -0.75 4.32 4.45 1xtbB1 LYS 1465 HB2 0.07 0.11 -0.00 -0.04 1.87 2.01 1xtbB1 LYS 1465 HB3 0.12 -0.10 0.08 -0.04 1.79 1.85 1xtbB1 LYS 1465 HG2 0.10 -0.02 -0.06 -0.04 1.46 1.44 1xtbB1 LYS 1465 HG3 0.08 0.04 -0.16 -0.04 1.46 1.38 1xtbB1 LYS 1465 HD2 0.05 -0.02 -0.14 -0.04 1.69 1.54 1xtbB1 LYS 1465 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.62 1xtbB1 LYS 1465 HE2 0.04 -0.01 -0.09 -0.04 2.99 2.90 1xtbB1 LYS 1465 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 1xtbB1 VAL 1466 H -0.02 0.40 -0.25 -0.55 8.24 7.82 1xtbB1 VAL 1466 HA 0.15 0.13 0.71 -0.75 4.13 4.36 1xtbB1 VAL 1466 HB -0.02 0.18 0.17 -0.04 2.12 2.41 1xtbB1 VAL 1466 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.76 1xtbB1 VAL 1466 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 1xtbB1 PHE 1467 H 0.32 0.48 0.32 -0.55 8.34 8.91 1xtbB1 PHE 1467 HA 0.04 0.25 0.90 -0.75 4.62 5.06 1xtbB1 PHE 1467 HB2 0.03 -0.16 0.19 -0.04 3.15 3.17 1xtbB1 PHE 1467 HB3 0.07 0.01 0.08 -0.04 3.06 3.17 1xtbB1 PHE 1467 HD2 0.06 0.06 -0.11 -0.04 7.28 7.25 1xtbB1 PHE 1467 HE2 -0.12 -0.01 -0.08 -0.04 7.38 7.12 1xtbB1 PHE 1467 HZ -0.07 -0.05 -0.07 -0.04 7.32 7.09 1xtbB1 GLU 1468 H 0.06 0.31 0.13 -0.55 8.60 8.55 1xtbB1 GLU 1468 HA 0.07 -0.02 0.41 -0.75 4.29 4.00 1xtbB1 GLU 1468 HB2 0.05 0.14 0.07 -0.04 2.09 2.31 1xtbB1 GLU 1468 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 1xtbB1 GLU 1468 HG2 0.02 -0.09 -0.03 -0.04 2.34 2.20 1xtbB1 GLU 1468 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1xtbB1 GLY 1469 H 0.17 -0.01 -0.26 -0.55 8.43 7.79 1xtbB1 GLY 1469 HA2 0.12 0.11 0.25 -0.51 4.01 3.98 1xtbB1 GLY 1469 HA3 0.09 0.03 0.06 -0.51 4.01 3.68 1xtbB1 ASN 1470 H 0.06 0.39 0.24 -0.55 8.53 8.68 1xtbB1 ASN 1470 HA 0.07 -0.18 0.41 -0.75 4.76 4.31 1xtbB1 ASN 1470 HB2 0.08 0.00 -0.03 -0.04 2.88 2.88 1xtbB1 ASN 1470 HB3 0.06 0.20 0.10 -0.04 2.79 3.11 1xtbB1 ASN 1470 HD21 0.12 0.26 0.18 -0.04 7.03 7.55 1xtbB1 ASN 1470 HD22 0.09 0.03 0.10 -0.04 7.74 7.91 1xtbB1 ARG 1471 H 0.02 0.55 -0.20 -0.55 8.46 8.27 1xtbB1 ARG 1471 HA -0.04 0.13 0.79 -0.75 4.34 4.47 1xtbB1 ARG 1471 HB2 -0.03 -0.05 0.09 -0.04 1.90 1.87 1xtbB1 ARG 1471 HB3 -0.05 -0.03 0.01 -0.04 1.80 1.69 1xtbB1 ARG 1471 HG2 -0.01 -0.05 -0.00 -0.04 1.67 1.56 1xtbB1 ARG 1471 HG3 0.02 0.21 -0.31 -0.04 1.67 1.55 1xtbB1 ARG 1471 HD2 0.06 -0.13 0.08 -0.04 3.22 3.19 1xtbB1 ARG 1471 HD3 -0.03 -0.03 0.08 -0.04 3.22 3.20 1xtbB1 PRO 1472 HA 0.03 0.29 0.60 -0.51 4.44 4.85 1xtbB1 PRO 1472 HB2 -0.06 -0.04 0.02 -0.04 2.28 2.16 1xtbB1 PRO 1472 HB3 0.08 -0.11 0.14 -0.04 2.02 2.08 1xtbB1 PRO 1472 HG2 -0.40 -0.03 0.02 -0.04 2.03 1.57 1xtbB1 PRO 1472 HG3 -0.49 0.02 0.05 -0.04 2.03 1.57 1xtbB1 PRO 1472 HD2 -0.13 0.08 0.21 -0.04 3.68 3.80 1xtbB1 PRO 1472 HD3 -0.09 0.29 0.19 -0.04 3.65 4.01 1xtbB1 THR 1473 H 0.05 0.54 0.25 -0.55 8.28 8.58 1xtbB1 THR 1473 HA 0.07 0.12 0.86 -0.75 4.39 4.69 1xtbB1 THR 1473 HB 0.03 -0.02 0.08 -0.04 4.32 4.37 1xtbB1 THR 1473 HG23 -0.05 0.02 -0.23 -0.04 1.22 0.92 1xtbB1 ASN 1474 H 0.17 0.69 0.44 -0.55 8.53 9.28 1xtbB1 ASN 1474 HA 0.19 0.22 0.92 -0.75 4.76 5.33 1xtbB1 ASN 1474 HB2 0.20 -0.02 0.15 -0.04 2.88 3.17 1xtbB1 ASN 1474 HB3 0.21 -0.04 -0.11 -0.04 2.79 2.81 1xtbB1 ASN 1474 HD21 0.19 0.02 -0.13 -0.04 7.03 7.07 1xtbB1 ASN 1474 HD22 0.19 -0.03 -0.13 -0.04 7.74 7.72 1xtbB1 SER 1475 H 0.18 0.63 0.29 -0.55 8.46 9.02 1xtbB1 SER 1475 HA 0.23 0.24 1.06 -0.75 4.49 5.27 1xtbB1 SER 1475 HB2 0.14 -0.04 0.21 -0.04 3.95 4.22 1xtbB1 SER 1475 HB3 0.27 -0.02 -0.01 -0.04 3.93 4.13 1xtbB1 ILE 1476 H 0.38 0.92 0.34 -0.55 8.25 9.35 1xtbB1 ILE 1476 HA 0.23 0.34 1.11 -0.75 4.18 5.11 1xtbB1 ILE 1476 HB 0.31 -0.04 0.13 -0.04 1.89 2.24 1xtbB1 ILE 1476 HG12 0.18 0.01 -0.14 -0.04 1.49 1.50 1xtbB1 ILE 1476 HG13 0.24 -0.02 -0.36 -0.04 1.21 1.02 1xtbB1 ILE 1476 HG23 0.24 -0.02 -0.18 -0.04 0.93 0.93 1xtbB1 ILE 1476 HD13 0.18 -0.01 -0.15 -0.04 0.88 0.85 1xtbB1 VAL 1477 H 0.18 0.62 0.32 -0.55 8.24 8.80 1xtbB1 VAL 1477 HA -0.24 0.33 1.09 -0.75 4.13 4.55 1xtbB1 VAL 1477 HB 0.05 -0.08 0.10 -0.04 2.12 2.15 1xtbB1 VAL 1477 HG13 -0.19 0.01 -0.10 -0.04 0.97 0.65 1xtbB1 VAL 1477 HG23 0.07 0.02 -0.19 -0.04 0.95 0.81 1xtbB1 PHE 1478 H -0.78 0.54 0.36 -0.55 8.34 7.91 1xtbB1 PHE 1478 HA 0.04 0.39 1.14 -0.75 4.62 5.43 1xtbB1 PHE 1478 HB2 0.02 -0.04 0.03 -0.04 3.15 3.12 1xtbB1 PHE 1478 HB3 0.02 0.02 -0.05 -0.04 3.06 3.02 1xtbB1 PHE 1478 HD2 0.02 -0.02 -0.41 -0.04 7.28 6.83 1xtbB1 PHE 1478 HE2 0.01 -0.01 -0.17 -0.04 7.38 7.17 1xtbB1 PHE 1478 HZ -0.03 0.00 -0.22 -0.04 7.32 7.03 1xtbB1 THR 1479 H 0.17 0.47 0.35 -0.55 8.28 8.72 1xtbB1 THR 1479 HA 0.03 0.05 0.48 -0.75 4.39 4.19 1xtbB1 THR 1479 HB 0.11 0.00 0.26 -0.04 4.32 4.65 1xtbB1 THR 1479 HG23 0.04 0.03 -0.03 -0.04 1.22 1.22 1xtbB1 LYS 1480 H 0.24 0.22 0.01 -0.55 8.42 8.33 1xtbB1 LYS 1480 HA 0.13 0.20 0.58 -0.75 4.32 4.47 1xtbB1 LYS 1480 HB2 0.07 0.07 -0.26 -0.04 1.87 1.70 1xtbB1 LYS 1480 HB3 0.10 -0.05 -0.08 -0.04 1.79 1.72 1xtbB1 LYS 1480 HG2 0.12 -0.02 -0.21 -0.04 1.46 1.30 1xtbB1 LYS 1480 HG3 0.05 0.21 -0.00 -0.04 1.46 1.68 1xtbB1 LYS 1480 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.58 1xtbB1 LYS 1480 HD3 0.07 -0.04 -0.12 -0.04 1.68 1.56 1xtbB1 LYS 1480 HE2 0.03 0.00 -0.13 -0.04 2.99 2.85 1xtbB1 LYS 1480 HE3 -0.02 0.07 -0.26 -0.04 2.99 2.73 1xtbB1 LEU 1481 H 0.21 0.28 0.08 -0.55 8.37 8.38 1xtbB1 LEU 1481 HA 0.08 0.06 0.62 -0.75 4.35 4.36 1xtbB1 LEU 1481 HB2 0.40 -0.03 0.07 -0.04 1.64 2.04 1xtbB1 LEU 1481 HB3 0.19 0.04 0.23 -0.04 1.64 2.06 1xtbB1 LEU 1481 HG 0.02 0.09 -0.12 -0.04 1.64 1.58 1xtbB1 LEU 1481 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.58 1xtbB1 LEU 1481 HD23 0.12 0.00 -0.03 -0.04 0.89 0.95 1xtbB1 THR 1482 H 0.04 0.23 0.08 -0.55 8.28 8.08 1xtbB1 THR 1482 HA -0.10 0.29 0.68 -0.75 4.39 4.51 1xtbB1 THR 1482 HB -0.06 0.07 0.14 -0.04 4.32 4.42 1xtbB1 THR 1482 HG23 0.13 0.03 -0.14 -0.04 1.22 1.19 1xtbB1 PRO 1483 HA -0.20 0.11 0.38 -0.51 4.44 4.22 1xtbB1 PRO 1483 HB2 -0.15 -0.06 0.06 -0.04 2.28 2.10 1xtbB1 PRO 1483 HB3 -0.18 0.18 0.06 -0.04 2.02 2.05 1xtbB1 PRO 1483 HG2 -0.48 0.09 0.12 -0.04 2.03 1.71 1xtbB1 PRO 1483 HG3 -0.67 0.13 0.06 -0.04 2.03 1.50 1xtbB1 PRO 1483 HD2 -0.40 0.08 0.21 -0.04 3.68 3.53 1xtbB1 PRO 1483 HD3 -1.46 0.20 0.19 -0.04 3.65 2.54 1xtbB1 PHE 1484 H 0.04 0.15 -0.18 -0.55 8.34 7.80 1xtbB1 PHE 1484 HA -0.07 0.32 0.37 -0.75 4.62 4.49 1xtbB1 PHE 1484 HB2 -0.16 0.04 0.09 -0.04 3.15 3.08 1xtbB1 PHE 1484 HB3 -0.11 -0.04 0.08 -0.04 3.06 2.95 1xtbB1 PHE 1484 HD2 -0.13 0.02 -0.15 -0.04 7.28 6.97 1xtbB1 PHE 1484 HE2 -0.19 0.00 -0.17 -0.04 7.38 6.98 1xtbB1 PHE 1484 HZ -0.11 0.05 -0.01 -0.04 7.32 7.20 1xtbB1 ILE 1485 H 0.11 0.08 -0.19 -0.55 8.25 7.70 1xtbB1 ILE 1485 HA -0.05 0.06 0.35 -0.75 4.18 3.78 1xtbB1 ILE 1485 HB -0.04 -0.10 0.21 -0.04 1.89 1.92 1xtbB1 ILE 1485 HG12 0.15 0.00 0.10 -0.04 1.49 1.70 1xtbB1 ILE 1485 HG13 0.10 0.09 0.16 -0.04 1.21 1.52 1xtbB1 ILE 1485 HG23 -0.29 0.00 -0.17 -0.04 0.93 0.43 1xtbB1 ILE 1485 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 1xtbB1 LEU 1486 H -0.11 0.68 -0.22 -0.55 8.37 8.17 1xtbB1 LEU 1486 HA -0.16 -0.02 0.33 -0.75 4.35 3.75 1xtbB1 LEU 1486 HB2 -0.11 0.04 -0.05 -0.04 1.64 1.47 1xtbB1 LEU 1486 HB3 -0.10 0.14 0.04 -0.04 1.64 1.69 1xtbB1 LEU 1486 HG -0.06 -0.04 -0.27 -0.04 1.64 1.23 1xtbB1 LEU 1486 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 1xtbB1 LEU 1486 HD23 -0.11 0.01 -0.13 -0.04 0.89 0.62 1xtbB1 GLY 1487 H -0.06 0.52 -0.27 -0.55 8.43 8.08 1xtbB1 GLY 1487 HA2 0.42 -0.04 0.36 -0.51 4.01 4.24 1xtbB1 GLY 1487 HA3 0.12 0.27 0.38 -0.51 4.01 4.27 1xtbB1 ALA 1488 H -0.18 0.49 -0.22 -0.55 8.40 7.94 1xtbB1 ALA 1488 HA -0.01 0.07 0.26 -0.75 4.34 3.90 1xtbB1 ALA 1488 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 1xtbB1 LEU 1489 H -0.05 0.64 -0.18 -0.55 8.37 8.24 1xtbB1 LEU 1489 HA 0.00 -0.00 0.34 -0.75 4.35 3.93 1xtbB1 LEU 1489 HB2 -0.03 0.12 0.10 -0.04 1.64 1.79 1xtbB1 LEU 1489 HB3 0.09 -0.05 -0.09 -0.04 1.64 1.54 1xtbB1 LEU 1489 HG -0.29 0.17 -0.04 -0.04 1.64 1.44 1xtbB1 LEU 1489 HD13 -0.90 -0.03 -0.16 -0.04 0.93 -0.20 1xtbB1 LEU 1489 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 1xtbB1 ILE 1490 H 0.26 0.67 -0.12 -0.55 8.25 8.51 1xtbB1 ILE 1490 HA 0.78 0.01 0.38 -0.75 4.18 4.59 1xtbB1 ILE 1490 HB 0.56 0.09 0.07 -0.04 1.89 2.57 1xtbB1 ILE 1490 HG12 0.32 -0.07 -0.04 -0.04 1.49 1.65 1xtbB1 ILE 1490 HG13 0.24 0.35 0.05 -0.04 1.21 1.81 1xtbB1 ILE 1490 HG23 0.30 -0.03 -0.13 -0.04 0.93 1.03 1xtbB1 ILE 1490 HD13 -0.24 -0.02 -0.13 -0.04 0.88 0.45 1xtbB1 ALA 1491 H 0.26 0.60 -0.16 -0.55 8.40 8.55 1xtbB1 ALA 1491 HA 0.06 -0.04 0.35 -0.75 4.34 3.95 1xtbB1 ALA 1491 HB3 -0.07 0.03 0.11 -0.04 1.41 1.43 1xtbB1 MET 1492 H 0.08 0.55 -0.30 -0.55 8.47 8.25 1xtbB1 MET 1492 HA 0.04 -0.01 0.34 -0.75 4.52 4.13 1xtbB1 MET 1492 HB2 -0.01 0.08 0.07 -0.04 2.15 2.24 1xtbB1 MET 1492 HB3 -0.15 0.18 0.12 -0.04 2.03 2.14 1xtbB1 MET 1492 HG2 -0.31 -0.01 -0.31 -0.04 2.63 1.96 1xtbB1 MET 1492 HG3 -0.06 -0.08 -0.08 -0.04 2.56 2.30 1xtbB1 MET 1492 HE3 -0.45 0.01 -0.12 -0.04 2.10 1.51 1xtbB1 TYR 1493 H 0.07 0.48 -0.20 -0.55 8.29 8.09 1xtbB1 TYR 1493 HA -0.08 0.02 0.46 -0.75 4.56 4.21 1xtbB1 TYR 1493 HB2 -0.53 0.14 0.11 -0.04 3.06 2.73 1xtbB1 TYR 1493 HB3 -0.83 -0.04 -0.05 -0.04 2.98 2.02 1xtbB1 TYR 1493 HD2 -0.13 0.03 -0.06 -0.04 7.15 6.95 1xtbB1 TYR 1493 HE2 0.11 -0.00 -0.12 -0.04 6.85 6.80 1xtbB1 GLU 1494 H 0.25 0.52 -0.17 -0.55 8.60 8.66 1xtbB1 GLU 1494 HA 0.38 0.03 0.36 -0.75 4.29 4.30 1xtbB1 GLU 1494 HB2 -0.09 0.14 0.14 -0.04 2.09 2.25 1xtbB1 GLU 1494 HB3 0.26 -0.07 -0.01 -0.04 1.99 2.13 1xtbB1 GLU 1494 HG2 0.38 -0.02 0.00 -0.04 2.34 2.66 1xtbB1 GLU 1494 HG3 0.43 0.29 -0.05 -0.04 2.34 2.97 1xtbB1 HIS 1495 H -0.15 0.60 -0.21 -0.55 8.41 8.11 1xtbB1 HIS 1495 HA 0.05 -0.01 0.46 -0.75 4.63 4.38 1xtbB1 HIS 1495 HB2 -0.36 0.14 0.08 -0.04 3.26 3.08 1xtbB1 HIS 1495 HB3 -1.25 -0.05 0.01 -0.04 3.20 1.87 1xtbB1 HIS 1495 HD2 -0.03 0.00 -0.19 -0.04 6.97 6.71 1xtbB1 HIS 1495 HE1 -0.07 -0.07 -0.05 -0.04 7.75 7.52 1xtbB1 LYS 1496 H 0.07 0.34 -0.26 -0.55 8.42 8.01 1xtbB1 LYS 1496 HA 0.02 0.17 0.48 -0.75 4.32 4.23 1xtbB1 LYS 1496 HB2 0.03 -0.01 0.11 -0.04 1.87 1.95 1xtbB1 LYS 1496 HB3 0.14 0.13 0.17 -0.04 1.79 2.19 1xtbB1 LYS 1496 HG2 0.07 -0.02 -0.32 -0.04 1.46 1.16 1xtbB1 LYS 1496 HG3 0.05 -0.06 -0.20 -0.04 1.46 1.20 1xtbB1 LYS 1496 HD2 0.21 -0.05 -0.16 -0.04 1.69 1.65 1xtbB1 LYS 1496 HD3 0.21 0.00 -0.11 -0.04 1.68 1.75 1xtbB1 LYS 1496 HE2 0.11 -0.01 -0.16 -0.04 2.99 2.90 1xtbB1 LYS 1496 HE3 0.11 0.14 -0.28 -0.04 2.99 2.93 1xtbB1 ILE 1497 H 0.17 0.61 -0.15 -0.55 8.25 8.34 1xtbB1 ILE 1497 HA 0.12 0.00 0.35 -0.75 4.18 3.90 1xtbB1 ILE 1497 HB 0.27 0.19 0.17 -0.04 1.89 2.48 1xtbB1 ILE 1497 HG12 0.14 -0.05 0.02 -0.04 1.49 1.56 1xtbB1 ILE 1497 HG13 0.17 0.11 0.05 -0.04 1.21 1.50 1xtbB1 ILE 1497 HG23 0.16 0.01 -0.03 -0.04 0.93 1.02 1xtbB1 ILE 1497 HD13 0.23 0.02 -0.27 -0.04 0.88 0.81 1xtbB1 PHE 1498 H 0.34 0.39 -0.24 -0.55 8.34 8.28 1xtbB1 PHE 1498 HA 0.14 -0.02 0.39 -0.75 4.62 4.37 1xtbB1 PHE 1498 HB2 0.36 -0.00 0.08 -0.04 3.15 3.55 1xtbB1 PHE 1498 HB3 0.19 0.12 0.19 -0.04 3.06 3.52 1xtbB1 PHE 1498 HD2 0.53 0.00 -0.04 -0.04 7.28 7.73 1xtbB1 PHE 1498 HE2 0.29 -0.01 -0.06 -0.04 7.38 7.56 1xtbB1 PHE 1498 HZ 0.16 0.08 -0.50 -0.04 7.32 7.02 1xtbB1 VAL 1499 H 0.16 0.70 -0.07 -0.55 8.24 8.48 1xtbB1 VAL 1499 HA -0.17 -0.02 0.38 -0.75 4.13 3.57 1xtbB1 VAL 1499 HB -0.01 0.16 0.18 -0.04 2.12 2.41 1xtbB1 VAL 1499 HG13 -0.05 -0.03 -0.08 -0.04 0.97 0.77 1xtbB1 VAL 1499 HG23 0.22 0.04 -0.02 -0.04 0.95 1.15 1xtbB1 GLN 1500 H -0.14 0.57 -0.13 -0.55 8.47 8.22 1xtbB1 GLN 1500 HA -0.64 0.00 0.39 -0.75 4.36 3.36 1xtbB1 GLN 1500 HB2 -0.26 0.09 0.08 -0.04 2.15 2.02 1xtbB1 GLN 1500 HB3 -1.45 -0.01 -0.03 -0.04 2.02 0.49 1xtbB1 GLN 1500 HG2 -0.33 -0.02 -0.00 -0.04 2.40 2.01 1xtbB1 GLN 1500 HG3 -0.14 0.22 0.07 -0.04 2.39 2.51 1xtbB1 GLN 1500 HE21 0.13 -0.03 -0.07 -0.04 6.97 6.96 1xtbB1 GLN 1500 HE22 -0.04 0.31 0.11 -0.04 7.69 8.03 1xtbB1 GLY 1501 H -0.11 0.54 -0.18 -0.55 8.43 8.13 1xtbB1 GLY 1501 HA2 0.27 -0.02 0.36 -0.51 4.01 4.10 1xtbB1 GLY 1501 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 1xtbB1 VAL 1502 H -0.28 0.51 -0.16 -0.55 8.24 7.77 1xtbB1 VAL 1502 HA -0.10 -0.01 0.43 -0.75 4.13 3.70 1xtbB1 VAL 1502 HB -0.25 0.14 0.17 -0.04 2.12 2.13 1xtbB1 VAL 1502 HG13 -0.10 -0.02 -0.16 -0.04 0.97 0.65 1xtbB1 VAL 1502 HG23 -0.62 0.06 0.04 -0.04 0.95 0.38 1xtbB1 VAL 1503 H -0.26 0.50 -0.08 -0.55 8.24 7.85 1xtbB1 VAL 1503 HA -0.14 0.02 0.42 -0.75 4.13 3.68 1xtbB1 VAL 1503 HB -0.58 0.13 0.16 -0.04 2.12 1.79 1xtbB1 VAL 1503 HG13 -0.25 -0.02 -0.13 -0.04 0.97 0.53 1xtbB1 VAL 1503 HG23 -0.20 0.03 0.01 -0.04 0.95 0.75 1xtbB1 TRP 1504 H -0.14 0.60 -0.14 -0.55 7.97 7.74 1xtbB1 TRP 1504 HA -0.11 0.03 0.50 -0.75 4.62 4.28 1xtbB1 TRP 1504 HB2 0.03 0.02 0.08 -0.04 3.23 3.31 1xtbB1 TRP 1504 HB3 0.16 -0.07 0.06 -0.04 3.23 3.34 1xtbB1 TRP 1504 HD1 -0.29 -0.07 -0.06 -0.04 7.22 6.76 1xtbB1 TRP 1504 HE1 0.00 -0.04 -0.05 -0.04 10.20 10.08 1xtbB1 TRP 1504 HE3 0.03 -0.05 -0.15 -0.04 7.59 7.37 1xtbB1 TRP 1504 HZ2 0.08 0.02 -0.21 -0.04 7.44 7.28 1xtbB1 TRP 1504 HZ3 0.04 -0.05 -0.11 -0.04 7.13 6.97 1xtbB1 TRP 1504 HH2 0.06 0.00 -0.26 -0.04 7.19 6.96 1xtbB1 ASP 1505 H 0.07 0.34 -0.63 -0.55 8.40 7.63 1xtbB1 ASP 1505 HA 0.05 0.11 0.40 -0.75 4.63 4.44 1xtbB1 ASP 1505 HB2 0.05 0.09 -0.11 -0.04 2.71 2.70 1xtbB1 ASP 1505 HB3 0.09 -0.01 0.20 -0.04 2.70 2.95 1xtbB1 ILE 1506 H 0.16 0.49 -0.04 -0.55 8.25 8.31 1xtbB1 ILE 1506 HA 0.09 0.12 0.92 -0.75 4.18 4.55 1xtbB1 ILE 1506 HB 0.09 -0.06 0.01 -0.04 1.89 1.90 1xtbB1 ILE 1506 HG12 0.32 0.09 0.01 -0.04 1.49 1.87 1xtbB1 ILE 1506 HG13 0.15 -0.11 -0.30 -0.04 1.21 0.91 1xtbB1 ILE 1506 HG23 0.11 0.06 -0.30 -0.04 0.93 0.75 1xtbB1 ILE 1506 HD13 0.22 0.01 -0.04 -0.04 0.88 1.04 1xtbB1 ASN 1507 H 0.10 0.23 0.11 -0.55 8.53 8.42 1xtbB1 ASN 1507 HA 0.16 0.17 0.83 -0.75 4.76 5.17 1xtbB1 ASN 1507 HB2 0.15 0.07 0.10 -0.04 2.88 3.17 1xtbB1 ASN 1507 HB3 0.16 0.03 0.24 -0.04 2.79 3.18 1xtbB1 ASN 1507 HD21 0.25 -0.01 -0.11 -0.04 7.03 7.11 1xtbB1 ASN 1507 HD22 0.25 0.04 0.04 -0.04 7.74 8.03 1xtbB1 SER 1508 H -0.05 0.25 0.07 -0.55 8.46 8.19 1xtbB1 SER 1508 HA -0.08 0.55 0.45 -0.75 4.49 4.66 1xtbB1 SER 1508 HB2 -1.01 -0.07 -0.01 -0.04 3.95 2.82 1xtbB1 SER 1508 HB3 -0.30 -0.01 0.03 -0.04 3.93 3.61 1xtbB1 PHE 1509 H 0.13 -0.07 -0.58 -0.55 8.34 7.26 1xtbB1 PHE 1509 HA 0.18 0.31 1.05 -0.75 4.62 5.41 1xtbB1 PHE 1509 HB2 0.13 -0.05 -0.03 -0.04 3.15 3.15 1xtbB1 PHE 1509 HB3 0.12 -0.04 0.11 -0.04 3.06 3.21 1xtbB1 PHE 1509 HD2 0.05 -0.02 -0.09 -0.04 7.28 7.18 1xtbB1 PHE 1509 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 1xtbB1 PHE 1509 HZ 0.46 0.02 -0.05 -0.04 7.32 7.72 1xtbB1 ASP 1510 H 0.12 0.34 -0.03 -0.55 8.40 8.28 1xtbB1 ASP 1510 HA -0.06 0.18 0.85 -0.75 4.63 4.85 1xtbB1 ASP 1510 HB2 -0.33 -0.10 0.12 -0.04 2.71 2.36 1xtbB1 ASP 1510 HB3 0.15 -0.05 -0.04 -0.04 2.70 2.71 1xtbB1 GLN 1511 H -0.58 0.10 0.02 -0.55 8.47 7.46 1xtbB1 GLN 1511 HA -0.04 0.25 0.54 -0.75 4.36 4.36 1xtbB1 GLN 1511 HB2 -0.06 -0.05 0.17 -0.04 2.15 2.17 1xtbB1 GLN 1511 HB3 -0.05 0.28 -0.07 -0.04 2.02 2.14 1xtbB1 GLN 1511 HG2 -0.21 -0.03 0.07 -0.04 2.40 2.18 1xtbB1 GLN 1511 HG3 -0.09 -0.05 0.01 -0.04 2.39 2.22 1xtbB1 GLN 1511 HE21 -0.13 0.09 -0.02 -0.04 6.97 6.87 1xtbB1 GLN 1511 HE22 -0.30 -0.01 -0.03 -0.04 7.69 7.31 1xtbB1 TRP 1512 H 0.02 0.25 0.10 -0.55 7.97 7.81 1xtbB1 TRP 1512 HA 0.04 0.09 0.53 -0.75 4.62 4.52 1xtbB1 TRP 1512 HB2 0.05 0.07 0.10 -0.04 3.23 3.40 1xtbB1 TRP 1512 HB3 0.04 0.04 0.13 -0.04 3.23 3.40 1xtbB1 TRP 1512 HD1 0.04 0.05 0.05 -0.04 7.22 7.33 1xtbB1 TRP 1512 HE1 0.06 -0.03 -0.04 -0.04 10.20 10.14 1xtbB1 TRP 1512 HE3 0.04 -0.05 0.08 -0.04 7.59 7.61 1xtbB1 TRP 1512 HZ2 0.05 0.17 -0.14 -0.04 7.44 7.48 1xtbB1 TRP 1512 HZ3 0.03 0.00 0.02 -0.04 7.13 7.14 1xtbB1 TRP 1512 HH2 0.04 0.05 0.01 -0.04 7.19 7.25 1xtbB1 GLY 1513 H 0.14 0.15 -0.29 -0.55 8.43 7.88 1xtbB1 GLY 1513 HA2 0.13 0.09 0.38 -0.51 4.01 4.10 1xtbB1 GLY 1513 HA3 0.09 0.15 0.30 -0.51 4.01 4.05 1xtbB1 VAL 1514 H 0.05 0.27 -0.48 -0.55 8.24 7.54 1xtbB1 VAL 1514 HA 0.03 0.19 0.75 -0.75 4.13 4.35 1xtbB1 VAL 1514 HB 0.00 -0.06 0.10 -0.04 2.12 2.12 1xtbB1 VAL 1514 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.90 1xtbB1 VAL 1514 HG23 -0.02 0.06 -0.06 -0.04 0.95 0.89 1xtbB1 GLU 1515 H 0.11 0.39 -0.06 -0.55 8.60 8.50 1xtbB1 GLU 1515 HA 0.07 0.03 0.41 -0.75 4.29 4.05 1xtbB1 GLU 1515 HB2 0.18 0.16 0.20 -0.04 2.09 2.60 1xtbB1 GLU 1515 HB3 0.13 0.02 0.01 -0.04 1.99 2.11 1xtbB1 GLU 1515 HG2 0.13 -0.04 0.06 -0.04 2.34 2.44 1xtbB1 GLU 1515 HG3 0.19 -0.02 0.12 -0.04 2.34 2.59 1xtbB1 LEU 1516 H 0.08 0.22 -0.09 -0.55 8.37 8.03 1xtbB1 LEU 1516 HA 0.05 0.07 0.38 -0.75 4.35 4.10 1xtbB1 LEU 1516 HB2 0.05 0.04 0.11 -0.04 1.64 1.80 1xtbB1 LEU 1516 HB3 0.04 0.02 0.08 -0.04 1.64 1.74 1xtbB1 LEU 1516 HG 0.03 -0.01 -0.18 -0.04 1.64 1.44 1xtbB1 LEU 1516 HD13 0.03 -0.01 0.04 -0.04 0.93 0.96 1xtbB1 LEU 1516 HD23 0.02 0.02 -0.00 -0.04 0.89 0.89 1xtbB1 GLY 1517 H 0.03 0.19 -0.22 -0.55 8.43 7.89 1xtbB1 GLY 1517 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 1xtbB1 GLY 1517 HA3 0.01 0.08 0.29 -0.51 4.01 3.88 1xtbB1 LYS 1518 H 0.03 0.37 -0.18 -0.55 8.42 8.08 1xtbB1 LYS 1518 HA 0.01 0.01 0.45 -0.75 4.32 4.04 1xtbB1 LYS 1518 HB2 0.03 0.14 0.18 -0.04 1.87 2.19 1xtbB1 LYS 1518 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 1xtbB1 LYS 1518 HG2 0.01 -0.08 0.05 -0.04 1.46 1.40 1xtbB1 LYS 1518 HG3 0.02 0.24 0.10 -0.04 1.46 1.77 1xtbB1 LYS 1518 HD2 0.02 0.03 -0.04 -0.04 1.69 1.65 1xtbB1 LYS 1518 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1xtbB1 LYS 1518 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 1xtbB1 LYS 1518 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 1xtbB1 GLN 1519 H 0.04 0.53 -0.02 -0.55 8.47 8.46 1xtbB1 GLN 1519 HA 0.03 0.04 0.51 -0.75 4.36 4.19 1xtbB1 GLN 1519 HB2 0.04 -0.00 0.04 -0.04 2.15 2.18 1xtbB1 GLN 1519 HB3 0.04 -0.02 0.11 -0.04 2.02 2.11 1xtbB1 GLN 1519 HG2 0.04 0.25 0.26 -0.04 2.40 2.91 1xtbB1 GLN 1519 HG3 0.04 0.06 0.13 -0.04 2.39 2.57 1xtbB1 GLN 1519 HE21 0.04 0.00 -0.02 -0.04 6.97 6.95 1xtbB1 GLN 1519 HE22 0.04 0.01 -0.02 -0.04 7.69 7.67 1xtbB1 LEU 1520 H 0.03 0.55 -0.08 -0.55 8.37 8.32 1xtbB1 LEU 1520 HA 0.05 0.05 0.47 -0.75 4.35 4.18 1xtbB1 LEU 1520 HB2 0.02 0.09 0.11 -0.04 1.64 1.81 1xtbB1 LEU 1520 HB3 0.03 -0.05 0.07 -0.04 1.64 1.64 1xtbB1 LEU 1520 HG 0.03 0.23 0.08 -0.04 1.64 1.94 1xtbB1 LEU 1520 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1xtbB1 LEU 1520 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 1xtbB1 ALA 1521 H 0.02 0.39 -0.31 -0.55 8.40 7.95 1xtbB1 ALA 1521 HA 0.00 0.03 0.51 -0.75 4.34 4.12 1xtbB1 ALA 1521 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 1xtbB1 LYS 1522 H 0.02 0.39 -0.15 -0.55 8.42 8.13 1xtbB1 LYS 1522 HA 0.02 0.03 0.50 -0.75 4.32 4.11 1xtbB1 LYS 1522 HB2 0.03 0.15 0.16 -0.04 1.87 2.16 1xtbB1 LYS 1522 HB3 0.02 -0.02 0.06 -0.04 1.79 1.82 1xtbB1 LYS 1522 HG2 0.02 0.25 0.12 -0.04 1.46 1.81 1xtbB1 LYS 1522 HG3 0.02 -0.05 0.03 -0.04 1.46 1.43 1xtbB1 LYS 1522 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1xtbB1 LYS 1522 HD3 0.01 -0.08 0.02 -0.04 1.68 1.59 1xtbB1 LYS 1522 HE2 0.02 -0.00 0.03 -0.04 2.99 2.99 1xtbB1 LYS 1522 HE3 0.02 0.04 0.09 -0.04 2.99 3.10 1xtbB1 LYS 1523 H 0.04 0.25 -0.38 -0.55 8.42 7.78 1xtbB1 LYS 1523 HA 0.04 0.09 0.52 -0.75 4.32 4.22 1xtbB1 LYS 1523 HB2 0.10 0.11 0.16 -0.04 1.87 2.20 1xtbB1 LYS 1523 HB3 0.10 -0.04 -0.02 -0.04 1.79 1.80 1xtbB1 LYS 1523 HG2 0.04 -0.02 0.02 -0.04 1.46 1.46 1xtbB1 LYS 1523 HG3 0.04 0.09 0.04 -0.04 1.46 1.58 1xtbB1 LYS 1523 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.67 1xtbB1 LYS 1523 HD3 0.07 -0.01 0.00 -0.04 1.68 1.69 1xtbB1 LYS 1523 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1xtbB1 LYS 1523 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1xtbB1 ILE 1524 H 0.05 0.31 -0.12 -0.55 8.25 7.94 1xtbB1 ILE 1524 HA 0.09 0.05 0.48 -0.75 4.18 4.05 1xtbB1 ILE 1524 HB -0.01 0.05 0.15 -0.04 1.89 2.04 1xtbB1 ILE 1524 HG12 -0.20 -0.05 -0.02 -0.04 1.49 1.18 1xtbB1 ILE 1524 HG13 0.00 0.05 0.04 -0.04 1.21 1.26 1xtbB1 ILE 1524 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1xtbB1 ILE 1524 HD13 -0.17 -0.02 -0.03 -0.04 0.88 0.62 1xtbB1 GLU 1525 H 0.02 0.43 -0.15 -0.55 8.60 8.35 1xtbB1 GLU 1525 HA 0.01 -0.02 0.32 -0.75 4.29 3.85 1xtbB1 GLU 1525 HB2 0.02 0.18 0.20 -0.04 2.09 2.44 1xtbB1 GLU 1525 HB3 0.02 0.08 0.07 -0.04 1.99 2.12 1xtbB1 GLU 1525 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.27 1xtbB1 GLU 1525 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1xtbB1 PRO 1526 HA 0.02 0.06 0.53 -0.51 4.44 4.53 1xtbB1 PRO 1526 HB2 0.02 0.00 0.02 -0.04 2.28 2.28 1xtbB1 PRO 1526 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 1xtbB1 PRO 1526 HG2 0.03 0.11 -0.01 -0.04 2.03 2.12 1xtbB1 PRO 1526 HG3 0.02 0.01 0.05 -0.04 2.03 2.08 1xtbB1 PRO 1526 HD2 0.03 0.09 -0.49 -0.04 3.68 3.27 1xtbB1 PRO 1526 HD3 0.02 0.10 0.08 -0.04 3.65 3.80 1xtbB1 GLU 1527 H 0.04 0.36 -0.38 -0.55 8.60 8.08 1xtbB1 GLU 1527 HA 0.03 0.03 0.50 -0.75 4.29 4.09 1xtbB1 GLU 1527 HB2 0.07 0.14 0.13 -0.04 2.09 2.39 1xtbB1 GLU 1527 HB3 0.07 -0.08 0.06 -0.04 1.99 2.00 1xtbB1 GLU 1527 HG2 0.05 -0.06 0.02 -0.04 2.34 2.30 1xtbB1 GLU 1527 HG3 0.06 0.12 0.05 -0.04 2.34 2.53 1xtbB1 LEU 1528 H 0.02 0.36 -0.28 -0.55 8.37 7.92 1xtbB1 LEU 1528 HA 0.01 0.10 0.52 -0.75 4.35 4.23 1xtbB1 LEU 1528 HB2 0.01 0.10 0.07 -0.04 1.64 1.78 1xtbB1 LEU 1528 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 1xtbB1 LEU 1528 HG 0.01 0.15 -0.07 -0.04 1.64 1.69 1xtbB1 LEU 1528 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 1xtbB1 LEU 1528 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 1xtbB1 ASP 1529 H 0.01 0.15 -0.25 -0.55 8.40 7.76 1xtbB1 ASP 1529 HA 0.00 0.01 0.35 -0.75 4.63 4.24 1xtbB1 ASP 1529 HB2 0.01 0.15 0.16 -0.04 2.71 2.99 1xtbB1 ASP 1529 HB3 0.01 -0.06 -0.03 -0.04 2.70 2.58 1xtbB1 GLY 1530 H 0.01 0.08 -0.17 -0.55 8.43 7.81 1xtbB1 GLY 1530 HA2 0.00 -0.03 0.35 -0.51 4.01 3.82 1xtbB1 GLY 1530 HA3 0.01 -0.04 0.31 -0.51 4.01 3.77 1xtbB1 SER 1531 H 0.00 -0.02 0.20 -0.55 8.46 8.10 1xtbB1 SER 1531 HA -0.00 0.26 0.74 -0.75 4.49 4.73 1xtbB1 SER 1531 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 1xtbB1 SER 1531 HB3 -0.00 -0.09 0.07 -0.04 3.93 3.87 1xtbB1 SER 1532 H 0.00 -0.15 0.05 -0.55 8.46 7.82 1xtbB1 SER 1532 HA 0.01 0.07 0.43 -0.75 4.49 4.24 1xtbB1 SER 1532 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 1xtbB1 SER 1532 HB3 0.01 0.06 0.06 -0.04 3.93 4.01 1xtbB1 PRO 1533 HA 0.02 0.10 0.44 -0.51 4.44 4.49 1xtbB1 PRO 1533 HB2 0.02 0.03 -0.04 -0.04 2.28 2.25 1xtbB1 PRO 1533 HB3 0.02 0.04 0.10 -0.04 2.02 2.15 1xtbB1 PRO 1533 HG2 0.01 -0.02 0.01 -0.04 2.03 1.99 1xtbB1 PRO 1533 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1xtbB1 PRO 1533 HD2 0.01 0.01 0.22 -0.04 3.68 3.87 1xtbB1 PRO 1533 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 1xtbB1 VAL 1534 H 0.04 0.16 0.15 -0.55 8.24 8.04 1xtbB1 VAL 1534 HA 0.04 0.16 0.83 -0.75 4.13 4.40 1xtbB1 VAL 1534 HB 0.08 -0.01 0.10 -0.04 2.12 2.25 1xtbB1 VAL 1534 HG13 0.15 -0.05 -0.06 -0.04 0.97 0.97 1xtbB1 VAL 1534 HG23 0.05 0.05 -0.07 -0.04 0.95 0.94 1xtbB1 THR 1535 H 0.02 0.13 0.15 -0.55 8.28 8.03 1xtbB1 THR 1535 HA 0.04 0.20 0.85 -0.75 4.39 4.72 1xtbB1 THR 1535 HB 0.01 0.01 0.12 -0.04 4.32 4.42 1xtbB1 THR 1535 HG23 0.02 0.03 -0.30 -0.04 1.22 0.92 1xtbB1 SER 1536 H -0.01 0.04 0.07 -0.55 8.46 8.01 1xtbB1 SER 1536 HA -0.07 0.20 0.60 -0.75 4.49 4.47 1xtbB1 SER 1536 HB2 -0.19 0.03 0.13 -0.04 3.95 3.88 1xtbB1 SER 1536 HB3 -0.09 0.00 0.09 -0.04 3.93 3.89 1xtbB1 HIS 1537 H 0.07 0.03 -0.38 -0.55 8.41 7.59 1xtbB1 HIS 1537 HA 0.00 0.24 0.84 -0.75 4.63 4.96 1xtbB1 HIS 1537 HB2 0.01 0.01 -0.08 -0.04 3.26 3.16 1xtbB1 HIS 1537 HB3 0.00 -0.20 0.16 -0.04 3.20 3.13 1xtbB1 HIS 1537 HD2 0.01 -0.02 -0.16 -0.04 6.97 6.75 1xtbB1 HIS 1537 HE1 0.01 0.03 -0.08 -0.04 7.75 7.66 1xtbB1 ASP 1538 H 0.13 0.06 0.13 -0.55 8.40 8.18 1xtbB1 ASP 1538 HA 0.04 0.19 0.48 -0.75 4.63 4.58 1xtbB1 ASP 1538 HB2 0.02 0.02 0.16 -0.04 2.71 2.87 1xtbB1 ASP 1538 HB3 0.04 0.12 0.15 -0.04 2.70 2.96 1xtbB1 SER 1539 H 0.02 0.20 0.16 -0.55 8.46 8.29 1xtbB1 SER 1539 HA 0.03 0.16 0.34 -0.75 4.49 4.26 1xtbB1 SER 1539 HB2 0.01 0.06 0.08 -0.04 3.95 4.06 1xtbB1 SER 1539 HB3 0.01 0.08 0.13 -0.04 3.93 4.11 1xtbB1 SER 1540 H 0.01 0.05 -0.26 -0.55 8.46 7.71 1xtbB1 SER 1540 HA -0.01 0.15 0.46 -0.75 4.49 4.34 1xtbB1 SER 1540 HB2 -0.01 0.06 0.06 -0.04 3.95 4.02 1xtbB1 SER 1540 HB3 -0.01 -0.08 0.08 -0.04 3.93 3.89 1xtbB1 THR 1541 H 0.00 0.05 -0.12 -0.55 8.28 7.67 1xtbB1 THR 1541 HA -0.05 0.07 0.37 -0.75 4.39 4.03 1xtbB1 THR 1541 HB 0.01 -0.00 0.07 -0.04 4.32 4.36 1xtbB1 THR 1541 HG23 -0.41 0.02 -0.07 -0.04 1.22 0.72 1xtbB1 ASN 1542 H 0.05 0.48 -0.38 -0.55 8.53 8.13 1xtbB1 ASN 1542 HA 0.07 0.00 0.31 -0.75 4.76 4.39 1xtbB1 ASN 1542 HB2 0.04 0.02 0.07 -0.04 2.88 2.96 1xtbB1 ASN 1542 HB3 0.05 0.13 0.01 -0.04 2.79 2.94 1xtbB1 ASN 1542 HD21 0.05 0.18 -0.31 -0.04 7.03 6.90 1xtbB1 ASN 1542 HD22 0.04 -0.02 -0.10 -0.04 7.74 7.61 1xtbB1 GLY 1543 H 0.02 0.57 -0.10 -0.55 8.43 8.38 1xtbB1 GLY 1543 HA2 0.04 0.02 0.40 -0.51 4.01 3.96 1xtbB1 GLY 1543 HA3 0.02 0.06 0.35 -0.51 4.01 3.92 1xtbB1 LEU 1544 H 0.01 0.64 -0.10 -0.55 8.37 8.37 1xtbB1 LEU 1544 HA 0.05 0.02 0.45 -0.75 4.35 4.12 1xtbB1 LEU 1544 HB2 -0.00 0.07 0.15 -0.04 1.64 1.81 1xtbB1 LEU 1544 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 1xtbB1 LEU 1544 HG -0.02 0.09 0.04 -0.04 1.64 1.71 1xtbB1 LEU 1544 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 1xtbB1 LEU 1544 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.80 1xtbB1 ILE 1545 H 0.02 0.54 -0.11 -0.55 8.25 8.15 1xtbB1 ILE 1545 HA 0.03 -0.00 0.38 -0.75 4.18 3.83 1xtbB1 ILE 1545 HB 0.03 0.12 0.20 -0.04 1.89 2.20 1xtbB1 ILE 1545 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.41 1xtbB1 ILE 1545 HG13 -0.04 0.10 0.10 -0.04 1.21 1.34 1xtbB1 ILE 1545 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1xtbB1 ILE 1545 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.68 1xtbB1 ASN 1546 H 0.06 0.59 -0.08 -0.55 8.53 8.55 1xtbB1 ASN 1546 HA 0.03 0.08 0.46 -0.75 4.76 4.57 1xtbB1 ASN 1546 HB2 0.06 0.06 0.14 -0.04 2.88 3.10 1xtbB1 ASN 1546 HB3 0.04 -0.03 0.07 -0.04 2.79 2.84 1xtbB1 ASN 1546 HD21 0.04 0.13 0.03 -0.04 7.03 7.19 1xtbB1 ASN 1546 HD22 0.04 -0.06 -0.07 -0.04 7.74 7.61 1xtbB1 PHE 1547 H 0.19 0.51 -0.20 -0.55 8.34 8.30 1xtbB1 PHE 1547 HA -0.00 -0.00 0.46 -0.75 4.62 4.33 1xtbB1 PHE 1547 HB2 -0.00 0.03 0.15 -0.04 3.15 3.29 1xtbB1 PHE 1547 HB3 -0.01 0.14 0.21 -0.04 3.06 3.36 1xtbB1 PHE 1547 HD2 -0.00 0.02 -0.03 -0.04 7.28 7.23 1xtbB1 PHE 1547 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 1xtbB1 PHE 1547 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.26 1xtbB1 ILE 1548 H 0.12 0.52 -0.12 -0.55 8.25 8.22 1xtbB1 ILE 1548 HA -0.10 -0.03 0.38 -0.75 4.18 3.68 1xtbB1 ILE 1548 HB 0.03 0.23 0.21 -0.04 1.89 2.32 1xtbB1 ILE 1548 HG12 0.07 -0.07 0.02 -0.04 1.49 1.47 1xtbB1 ILE 1548 HG13 0.15 0.13 0.10 -0.04 1.21 1.55 1xtbB1 ILE 1548 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1xtbB1 ILE 1548 HD13 0.04 -0.04 -0.08 -0.04 0.88 0.76 1xtbB1 LYS 1549 H -0.01 0.47 -0.12 -0.55 8.42 8.20 1xtbB1 LYS 1549 HA -0.03 0.07 0.46 -0.75 4.32 4.06 1xtbB1 LYS 1549 HB2 -0.01 0.01 0.12 -0.04 1.87 1.94 1xtbB1 LYS 1549 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 1xtbB1 LYS 1549 HG2 -0.00 0.06 0.05 -0.04 1.46 1.52 1xtbB1 LYS 1549 HG3 0.01 0.08 0.03 -0.04 1.46 1.54 1xtbB1 LYS 1549 HD2 0.01 -0.16 -0.25 -0.04 1.69 1.25 1xtbB1 LYS 1549 HD3 0.00 0.02 -0.20 -0.04 1.68 1.46 1xtbB1 LYS 1549 HE2 0.01 0.15 -0.01 -0.04 2.99 3.11 1xtbB1 LYS 1549 HE3 0.02 -0.23 -0.07 -0.04 2.99 2.67 1xtbB1 GLN 1550 H -0.09 0.43 -0.24 -0.55 8.47 8.02 1xtbB1 GLN 1550 HA -0.06 0.05 0.55 -0.75 4.36 4.14 1xtbB1 GLN 1550 HB2 -0.04 -0.01 0.13 -0.04 2.15 2.19 1xtbB1 GLN 1550 HB3 -0.15 0.11 0.25 -0.04 2.02 2.19 1xtbB1 GLN 1550 HG2 -0.12 -0.01 -0.34 -0.04 2.40 1.89 1xtbB1 GLN 1550 HG3 -0.05 -0.04 0.03 -0.04 2.39 2.29 1xtbB1 GLN 1550 HE21 0.07 -0.05 -0.01 -0.04 6.97 6.94 1xtbB1 GLN 1550 HE22 -0.13 0.01 -0.06 -0.04 7.69 7.47 1xtbB1 GLN 1551 H -0.34 0.70 0.05 -0.55 8.47 8.33 1xtbB1 GLN 1551 HA -0.19 0.00 0.54 -0.75 4.36 3.96 1xtbB1 GLN 1551 HB2 -0.52 0.09 0.08 -0.04 2.15 1.76 1xtbB1 GLN 1551 HB3 -0.28 -0.05 0.08 -0.04 2.02 1.74 1xtbB1 GLN 1551 HG2 -0.94 0.06 0.07 -0.04 2.40 1.55 1xtbB1 GLN 1551 HG3 -1.33 -0.06 0.01 -0.04 2.39 0.96 1xtbB1 GLN 1551 HE21 -0.07 -0.02 -0.01 -0.04 6.97 6.83 1xtbB1 GLN 1551 HE22 -0.14 0.02 0.03 -0.04 7.69 7.56 1xtbB1 ARG 1552 H -0.12 0.33 -0.48 -0.55 8.46 7.64 1xtbB1 ARG 1552 HA -0.06 -0.02 0.43 -0.75 4.34 3.93 1xtbB1 ARG 1552 HB2 -0.05 0.10 0.14 -0.04 1.90 2.05 1xtbB1 ARG 1552 HB3 -0.05 0.17 0.12 -0.04 1.80 2.00 1xtbB1 ARG 1552 HG2 -0.03 -0.02 -0.25 -0.04 1.67 1.33 1xtbB1 ARG 1552 HG3 -0.02 -0.09 0.03 -0.04 1.67 1.54 1xtbB1 ARG 1552 HD2 -0.02 0.05 0.01 -0.04 3.22 3.21 1xtbB1 ARG 1552 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.07 1xtbB1 GLU 1553 H -0.06 0.26 -0.27 -0.55 8.60 7.98 1xtbB1 GLU 1553 HA -0.03 0.10 0.59 -0.75 4.29 4.20 1xtbB1 GLU 1553 HB2 -0.04 0.10 0.11 -0.04 2.09 2.22 1xtbB1 GLU 1553 HB3 -0.03 -0.03 -0.04 -0.04 1.99 1.84 1xtbB1 GLU 1553 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 1xtbB1 GLU 1553 HG3 -0.02 0.00 0.02 -0.04 2.34 2.31 1xtbB1 ALA 1554 H -0.07 0.11 -0.37 -0.55 8.40 7.53 1xtbB1 ALA 1554 HA -0.03 -0.07 0.38 -0.75 4.34 3.86 1xtbB1 ALA 1554 HB3 -0.06 0.04 0.07 -0.04 1.41 1.41 1xtbB1 LYS 1555 H -0.02 0.07 0.22 -0.55 8.42 8.14 1xtbB1 LYS 1555 HA -0.01 0.14 0.72 -0.75 4.32 4.41 1xtbB1 LYS 1555 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 1xtbB1 LYS 1555 HB3 -0.01 0.10 0.07 -0.04 1.79 1.91 1xtbB1 LYS 1555 HG2 -0.01 0.01 0.17 -0.04 1.46 1.59 1xtbB1 LYS 1555 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.42 1xtbB1 LYS 1555 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1xtbB1 LYS 1555 HD3 -0.01 0.05 0.04 -0.04 1.68 1.71 1xtbB1 LYS 1555 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1xtbB1 LYS 1555 HE3 -0.01 0.01 0.03 -0.04 2.99 2.99 1xtbB1 ILE 1556 H -0.01 0.16 0.05 -0.55 8.25 7.90 1xtbB1 ILE 1556 HA -0.00 0.37 0.60 -0.75 4.18 4.40 1xtbB1 ILE 1556 HB -0.00 0.07 -0.06 -0.04 1.89 1.85 1xtbB1 ILE 1556 HG12 0.00 0.03 -0.00 -0.04 1.49 1.48 1xtbB1 ILE 1556 HG13 0.00 -0.00 -0.02 -0.04 1.21 1.15 1xtbB1 ILE 1556 HG23 0.00 -0.00 0.05 -0.04 0.93 0.93 1xtbB1 ILE 1556 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85