============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. HIS 10 0.900 63.556 -18.441 -3.756 -99.200 -91.000 HIS 44 0.900 52.711 -12.302 19.113 -99.200 -91.000 HIS 59 0.900 50.200 -19.604 1.560 -99.200 -91.000 TYR 60 0.840 51.022 -29.436 -1.839 -99.200 -91.000 PHE 71 1.000 47.245 -16.797 8.083 -99.200 -91.000 HIS 75 0.900 48.251 -14.711 17.501 -99.200 -91.000 TYR 78 0.840 56.087 -14.745 13.979 -99.200 -91.000 HIS 80 0.900 50.648 -15.642 4.842 -99.200 -91.000 PHE 102 1.000 50.302 -8.118 15.290 -99.200 -91.000 HIS 110 0.900 51.608 -14.451 -1.775 -99.200 -91.000 HIS 117 0.900 42.169 -3.434 18.018 -99.200 -91.000 PHE 139 1.000 38.223 -14.104 -5.124 -99.200 -91.000 HIS 140 0.900 38.994 -22.406 -3.895 -99.200 -91.000 PHE 190 1.000 36.450 -23.944 21.330 -99.200 -91.000 PHE 198 1.000 30.842 -23.369 15.352 -99.200 -91.000 TYR 205 0.840 31.996 -28.978 13.882 -99.200 -91.000 HIS 212 0.900 49.859 -29.561 15.735 -99.200 -91.000 TRP 219 1.040 42.141 -37.384 1.374 -99.200 -91.000 TRP6 219 1.020 40.067 -37.607 2.490 -99.200 -91.000 HIS 234 0.900 36.849 -28.019 16.526 -99.200 -91.000 TYR 245 0.840 62.913 -26.227 25.742 -99.200 -91.000 TYR 252 0.840 58.480 -16.866 29.417 -99.200 -91.000 TRP 253 1.040 57.991 -21.268 26.682 -99.200 -91.000 TRP6 253 1.020 60.145 -20.689 25.931 -99.200 -91.000 HIS 254 0.900 50.426 -15.137 22.851 -99.200 -91.000 PHE 259 1.000 63.388 -19.199 22.560 -99.200 -91.000 TYR 266 0.840 61.921 -18.334 30.717 -99.200 -91.000 TYR 272 0.840 56.746 -2.782 40.828 -99.200 -91.000 TRP 274 1.040 53.747 2.919 34.698 -99.200 -91.000 TRP6 274 1.020 52.849 4.334 36.353 -99.200 -91.000 PHE 278 1.000 45.074 -2.794 37.876 -99.200 -91.000 TRP 285 1.040 40.138 -0.645 46.797 -99.200 -91.000 TRP6 285 1.020 40.552 1.393 47.920 -99.200 -91.000 PHE 293 1.000 33.507 -9.841 40.523 -99.200 -91.000 PHE 308 1.000 41.825 -9.112 41.856 -99.200 -91.000 HIS 312 0.900 41.710 -10.422 46.707 -99.200 -91.000 HIS 314 0.900 35.386 -17.625 45.831 -99.200 -91.000 TYR 316 0.840 40.676 -13.084 37.006 -99.200 -91.000 TYR 345 0.840 47.363 -4.574 27.203 -99.200 -91.000 PHE 348 1.000 44.003 -5.329 22.704 -99.200 -91.000 TYR 353 0.840 32.933 6.333 21.667 -99.200 -91.000 HIS 358 0.900 22.954 2.267 25.900 -99.200 -91.000 HIS 364 0.900 28.619 10.460 37.050 -99.200 -91.000 PHE 369 1.000 35.914 2.018 32.123 -99.200 -91.000 HIS 384 0.900 48.296 -4.697 18.994 -99.200 -91.000 PHE 388 1.000 43.958 6.784 17.687 -99.200 -91.000 PHE 392 1.000 38.712 5.811 23.309 -99.200 -91.000 TYR 416 0.840 38.419 11.406 44.115 -99.200 -91.000 HIS 420 0.900 35.714 10.470 46.228 -99.200 -91.000 PHE 424 1.000 36.178 9.112 39.610 -99.200 -91.000 TYR 428 0.840 48.151 1.495 34.267 -99.200 -91.000 TRP 441 1.040 46.476 2.038 49.834 -99.200 -91.000 TRP6 441 1.020 45.700 1.713 47.637 -99.200 -91.000 TRP 446 1.040 39.650 12.971 39.129 -99.200 -91.000 TRP6 446 1.020 40.476 10.762 38.962 -99.200 -91.000 TRP 449 1.040 47.102 21.057 36.466 -99.200 -91.000 TRP6 449 1.020 45.974 20.510 34.482 -99.200 -91.000 TYR 469 0.840 59.612 11.185 26.493 -99.200 -91.000 PHE 487 1.000 43.668 14.234 38.861 -99.200 -91.000 PHE 518 1.000 47.226 18.318 28.780 -99.200 -91.000 HIS 532 0.900 42.418 35.102 23.194 -99.200 -91.000 PHE 544 1.000 45.651 4.656 11.970 -99.200 -91.000 HIS 547 0.900 56.473 -2.443 11.822 -99.200 -91.000 HIS 554 0.900 56.743 8.508 22.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o1xB1 SER 8 HA -0.00 0.02 0.13 -0.75 4.49 3.88 2o1xB1 SER 8 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 2o1xB1 SER 8 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 2o1xB1 ASP 9 H -0.00 0.21 0.05 -0.55 8.40 8.11 2o1xB1 ASP 9 HA -0.00 -0.01 0.39 -0.75 4.63 4.25 2o1xB1 ASP 9 HB2 -0.00 -0.01 -0.45 -0.04 2.71 2.20 2o1xB1 ASP 9 HB3 -0.00 0.07 0.04 -0.04 2.70 2.76 2o1xB1 THR 10 H -0.01 0.48 -0.74 -0.55 8.28 7.47 2o1xB1 THR 10 HA -0.01 0.10 0.55 -0.75 4.39 4.28 2o1xB1 THR 10 HB -0.02 -0.17 0.13 -0.04 4.32 4.22 2o1xB1 THR 10 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 2o1xB1 PRO 11 HA -0.01 0.13 0.27 -0.51 4.44 4.33 2o1xB1 PRO 11 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.22 2o1xB1 PRO 11 HB3 -0.00 0.09 0.03 -0.04 2.02 2.09 2o1xB1 PRO 11 HG2 -0.00 0.04 0.01 -0.04 2.03 2.03 2o1xB1 PRO 11 HG3 -0.00 0.17 0.00 -0.04 2.03 2.16 2o1xB1 PRO 11 HD2 -0.01 0.09 -0.06 -0.04 3.68 3.66 2o1xB1 PRO 11 HD3 -0.01 0.05 -0.32 -0.04 3.65 3.33 2o1xB1 LEU 12 H -0.01 0.09 -0.15 -0.55 8.37 7.76 2o1xB1 LEU 12 HA -0.01 0.14 0.41 -0.75 4.35 4.14 2o1xB1 LEU 12 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.56 2o1xB1 LEU 12 HB3 0.00 0.06 -0.03 -0.04 1.64 1.64 2o1xB1 LEU 12 HG -0.00 -0.04 0.00 -0.04 1.64 1.56 2o1xB1 LEU 12 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.84 2o1xB1 LEU 12 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 2o1xB1 LEU 13 H -0.02 0.05 -0.20 -0.55 8.37 7.65 2o1xB1 LEU 13 HA -0.05 0.06 0.32 -0.75 4.35 3.93 2o1xB1 LEU 13 HB2 -0.03 -0.10 0.06 -0.04 1.64 1.53 2o1xB1 LEU 13 HB3 -0.04 0.10 -0.09 -0.04 1.64 1.57 2o1xB1 LEU 13 HG -0.03 -0.05 -0.04 -0.04 1.64 1.47 2o1xB1 LEU 13 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.78 2o1xB1 LEU 13 HD23 -0.07 0.01 0.02 -0.04 0.89 0.81 2o1xB1 ASP 14 H -0.04 0.35 -0.47 -0.55 8.40 7.69 2o1xB1 ASP 14 HA -0.08 0.02 0.33 -0.75 4.63 4.15 2o1xB1 ASP 14 HB2 -0.02 0.17 0.07 -0.04 2.71 2.90 2o1xB1 ASP 14 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.62 2o1xB1 GLN 15 H -0.06 0.37 -0.44 -0.55 8.47 7.79 2o1xB1 GLN 15 HA -0.03 0.17 0.79 -0.75 4.36 4.53 2o1xB1 GLN 15 HB2 -0.01 0.06 0.04 -0.04 2.15 2.20 2o1xB1 GLN 15 HB3 0.03 -0.06 0.15 -0.04 2.02 2.10 2o1xB1 GLN 15 HG2 -0.01 0.18 0.01 -0.04 2.40 2.54 2o1xB1 GLN 15 HG3 0.01 -0.06 -0.00 -0.04 2.39 2.30 2o1xB1 GLN 15 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.84 2o1xB1 GLN 15 HE22 0.00 0.04 -0.07 -0.04 7.69 7.62 2o1xB1 ILE 16 H -0.21 0.46 -0.29 -0.55 8.25 7.66 2o1xB1 ILE 16 HA -0.06 0.04 0.93 -0.75 4.18 4.33 2o1xB1 ILE 16 HB -0.10 0.06 0.12 -0.04 1.89 1.94 2o1xB1 ILE 16 HG12 -0.01 0.02 -0.43 -0.04 1.49 1.02 2o1xB1 ILE 16 HG13 -0.04 0.05 -0.32 -0.04 1.21 0.86 2o1xB1 ILE 16 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 2o1xB1 ILE 16 HD13 -0.01 -0.04 -0.18 -0.04 0.88 0.61 2o1xB1 HIS 17 H 0.06 0.09 0.20 -0.55 8.41 8.22 2o1xB1 HIS 17 HA -0.03 0.17 0.81 -0.75 4.63 4.82 2o1xB1 HIS 17 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.25 2o1xB1 HIS 17 HB3 -0.01 -0.00 0.13 -0.04 3.20 3.27 2o1xB1 HIS 17 HD2 -0.01 0.06 -0.12 -0.04 6.97 6.86 2o1xB1 HIS 17 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.67 2o1xB1 GLY 18 H 0.01 0.07 0.22 -0.55 8.43 8.18 2o1xB1 GLY 18 HA2 -0.12 0.28 0.37 -0.51 4.01 4.03 2o1xB1 GLY 18 HA3 -0.00 0.06 0.49 -0.51 4.01 4.04 2o1xB1 PRO 19 HA -0.02 0.04 0.46 -0.51 4.44 4.41 2o1xB1 PRO 19 HB2 0.09 0.08 0.09 -0.04 2.28 2.50 2o1xB1 PRO 19 HB3 0.17 0.18 0.21 -0.04 2.02 2.54 2o1xB1 PRO 19 HG2 -0.02 0.10 0.13 -0.04 2.03 2.20 2o1xB1 PRO 19 HG3 -0.27 0.05 0.13 -0.04 2.03 1.90 2o1xB1 PRO 19 HD2 -0.05 0.10 0.26 -0.04 3.68 3.94 2o1xB1 PRO 19 HD3 -0.34 0.21 0.39 -0.04 3.65 3.87 2o1xB1 LYS 20 H 0.03 0.05 -0.35 -0.55 8.42 7.60 2o1xB1 LYS 20 HA 0.00 0.19 0.55 -0.75 4.32 4.30 2o1xB1 LYS 20 HB2 0.04 -0.01 0.08 -0.04 1.87 1.93 2o1xB1 LYS 20 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.72 2o1xB1 LYS 20 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 2o1xB1 LYS 20 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 2o1xB1 LYS 20 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2o1xB1 LYS 20 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 2o1xB1 LYS 20 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 2o1xB1 LYS 20 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.94 2o1xB1 ASP 21 H 0.02 0.12 -0.00 -0.55 8.40 7.99 2o1xB1 ASP 21 HA 0.03 0.12 0.57 -0.75 4.63 4.60 2o1xB1 ASP 21 HB2 0.01 -0.09 0.34 -0.04 2.71 2.92 2o1xB1 ASP 21 HB3 0.02 0.25 0.23 -0.04 2.70 3.16 2o1xB1 LEU 22 H 0.00 0.31 -0.07 -0.55 8.37 8.06 2o1xB1 LEU 22 HA 0.05 -0.02 0.47 -0.75 4.35 4.10 2o1xB1 LEU 22 HB2 0.02 -0.05 0.02 -0.04 1.64 1.59 2o1xB1 LEU 22 HB3 0.03 0.19 0.11 -0.04 1.64 1.93 2o1xB1 LEU 22 HG 0.21 0.10 -0.33 -0.04 1.64 1.58 2o1xB1 LEU 22 HD13 0.15 -0.05 -0.03 -0.04 0.93 0.96 2o1xB1 LEU 22 HD23 0.15 0.06 -0.23 -0.04 0.89 0.84 2o1xB1 LYS 23 H -0.03 0.31 -0.40 -0.55 8.42 7.75 2o1xB1 LYS 23 HA -0.33 0.08 0.34 -0.75 4.32 3.66 2o1xB1 LYS 23 HB2 -0.09 0.03 0.15 -0.04 1.87 1.92 2o1xB1 LYS 23 HB3 -0.21 -0.07 0.19 -0.04 1.79 1.66 2o1xB1 LYS 23 HG2 -0.46 0.12 0.13 -0.04 1.46 1.22 2o1xB1 LYS 23 HG3 -0.12 0.19 0.16 -0.04 1.46 1.66 2o1xB1 LYS 23 HD2 -0.08 -0.13 0.03 -0.04 1.69 1.47 2o1xB1 LYS 23 HD3 -0.15 0.01 0.01 -0.04 1.68 1.51 2o1xB1 LYS 23 HE2 -0.00 -0.05 -0.06 -0.04 2.99 2.84 2o1xB1 LYS 23 HE3 -0.01 -0.19 -0.11 -0.04 2.99 2.64 2o1xB1 ARG 24 H 0.03 0.25 -0.87 -0.55 8.46 7.32 2o1xB1 ARG 24 HA 0.03 0.10 0.69 -0.75 4.34 4.40 2o1xB1 ARG 24 HB2 0.03 0.23 0.09 -0.04 1.90 2.21 2o1xB1 ARG 24 HB3 0.03 -0.12 0.03 -0.04 1.80 1.71 2o1xB1 ARG 24 HG2 0.02 -0.02 -0.00 -0.04 1.67 1.63 2o1xB1 ARG 24 HG3 0.02 0.14 0.04 -0.04 1.67 1.83 2o1xB1 ARG 24 HD2 0.03 0.01 0.04 -0.04 3.22 3.25 2o1xB1 ARG 24 HD3 0.02 -0.06 0.02 -0.04 3.22 3.16 2o1xB1 LEU 25 H 0.13 0.38 -0.03 -0.55 8.37 8.30 2o1xB1 LEU 25 HA 0.07 -0.01 0.61 -0.75 4.35 4.27 2o1xB1 LEU 25 HB2 0.16 0.10 0.04 -0.04 1.64 1.91 2o1xB1 LEU 25 HB3 0.06 -0.12 0.03 -0.04 1.64 1.57 2o1xB1 LEU 25 HG 0.07 0.14 0.07 -0.04 1.64 1.88 2o1xB1 LEU 25 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 2o1xB1 LEU 25 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2o1xB1 SER 26 H 0.06 0.05 0.14 -0.55 8.46 8.16 2o1xB1 SER 26 HA 0.11 0.21 0.56 -0.75 4.49 4.62 2o1xB1 SER 26 HB2 0.02 -0.06 0.07 -0.04 3.95 3.94 2o1xB1 SER 26 HB3 0.03 -0.12 0.09 -0.04 3.93 3.89 2o1xB1 ARG 27 H 0.02 0.22 0.14 -0.55 8.46 8.28 2o1xB1 ARG 27 HA -0.32 0.17 0.39 -0.75 4.34 3.83 2o1xB1 ARG 27 HB2 -0.05 -0.03 -0.03 -0.04 1.90 1.76 2o1xB1 ARG 27 HB3 -0.13 0.03 0.10 -0.04 1.80 1.77 2o1xB1 ARG 27 HG2 0.03 0.02 0.17 -0.04 1.67 1.86 2o1xB1 ARG 27 HG3 0.02 -0.01 0.10 -0.04 1.67 1.74 2o1xB1 ARG 27 HD2 0.08 0.00 0.02 -0.04 3.22 3.29 2o1xB1 ARG 27 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 2o1xB1 GLU 28 H -0.02 0.13 -0.18 -0.55 8.60 7.98 2o1xB1 GLU 28 HA -0.03 0.07 0.34 -0.75 4.29 3.91 2o1xB1 GLU 28 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 2o1xB1 GLU 28 HB3 -0.01 0.02 0.08 -0.04 1.99 2.03 2o1xB1 GLU 28 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 2o1xB1 GLU 28 HG3 0.00 0.07 0.01 -0.04 2.34 2.38 2o1xB1 GLN 29 H -0.03 0.42 -0.73 -0.55 8.47 7.59 2o1xB1 GLN 29 HA -0.01 0.14 0.82 -0.75 4.36 4.56 2o1xB1 GLN 29 HB2 0.01 0.19 0.07 -0.04 2.15 2.39 2o1xB1 GLN 29 HB3 0.01 -0.03 -0.00 -0.04 2.02 1.95 2o1xB1 GLN 29 HG2 0.01 -0.01 0.06 -0.04 2.40 2.42 2o1xB1 GLN 29 HG3 0.01 -0.03 -0.06 -0.04 2.39 2.27 2o1xB1 GLN 29 HE21 0.02 0.09 0.02 -0.04 6.97 7.06 2o1xB1 GLN 29 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2o1xB1 LEU 30 H -0.07 0.57 -0.11 -0.55 8.37 8.22 2o1xB1 LEU 30 HA -0.03 0.02 0.25 -0.75 4.35 3.84 2o1xB1 LEU 30 HB2 -0.11 0.16 0.15 -0.04 1.64 1.79 2o1xB1 LEU 30 HB3 -0.08 -0.11 -0.05 -0.04 1.64 1.36 2o1xB1 LEU 30 HG -0.22 0.15 0.01 -0.04 1.64 1.54 2o1xB1 LEU 30 HD13 -0.64 -0.01 -0.05 -0.04 0.93 0.20 2o1xB1 LEU 30 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 2o1xB1 PRO 31 HA -0.01 0.02 0.53 -0.51 4.44 4.47 2o1xB1 PRO 31 HB2 -0.02 0.08 0.00 -0.04 2.28 2.31 2o1xB1 PRO 31 HB3 -0.02 0.03 0.08 -0.04 2.02 2.08 2o1xB1 PRO 31 HG2 -0.02 0.10 0.04 -0.04 2.03 2.10 2o1xB1 PRO 31 HG3 -0.02 -0.09 0.08 -0.04 2.03 1.95 2o1xB1 PRO 31 HD2 -0.03 0.20 -0.28 -0.04 3.68 3.53 2o1xB1 PRO 31 HD3 -0.05 0.19 0.11 -0.04 3.65 3.86 2o1xB1 ALA 32 H -0.01 0.29 -0.31 -0.55 8.40 7.82 2o1xB1 ALA 32 HA -0.01 0.05 0.50 -0.75 4.34 4.12 2o1xB1 ALA 32 HB3 -0.01 0.07 0.11 -0.04 1.41 1.53 2o1xB1 LEU 33 H -0.01 0.40 -0.05 -0.55 8.37 8.16 2o1xB1 LEU 33 HA -0.00 -0.04 0.41 -0.75 4.35 3.96 2o1xB1 LEU 33 HB2 0.00 0.02 0.05 -0.04 1.64 1.67 2o1xB1 LEU 33 HB3 0.00 0.13 0.11 -0.04 1.64 1.84 2o1xB1 LEU 33 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 2o1xB1 LEU 33 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.81 2o1xB1 LEU 33 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 2o1xB1 THR 34 H -0.00 0.61 -0.23 -0.55 8.28 8.11 2o1xB1 THR 34 HA 0.01 -0.03 0.41 -0.75 4.39 4.03 2o1xB1 THR 34 HB -0.00 0.11 0.26 -0.04 4.32 4.65 2o1xB1 THR 34 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.15 2o1xB1 GLU 35 H -0.01 0.44 -0.14 -0.55 8.60 8.34 2o1xB1 GLU 35 HA -0.02 0.02 0.60 -0.75 4.29 4.14 2o1xB1 GLU 35 HB2 -0.01 0.12 0.26 -0.04 2.09 2.41 2o1xB1 GLU 35 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2o1xB1 GLU 35 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 2o1xB1 GLU 35 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.31 2o1xB1 GLU 36 H -0.01 0.60 0.05 -0.55 8.60 8.70 2o1xB1 GLU 36 HA -0.00 0.07 0.53 -0.75 4.29 4.13 2o1xB1 GLU 36 HB2 -0.01 0.12 0.24 -0.04 2.09 2.40 2o1xB1 GLU 36 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 2o1xB1 GLU 36 HG2 -0.01 0.18 0.16 -0.04 2.34 2.64 2o1xB1 GLU 36 HG3 -0.01 0.13 0.07 -0.04 2.34 2.49 2o1xB1 LEU 37 H 0.00 0.57 -0.25 -0.55 8.37 8.14 2o1xB1 LEU 37 HA 0.00 0.02 0.38 -0.75 4.35 4.00 2o1xB1 LEU 37 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 2o1xB1 LEU 37 HB3 0.02 -0.11 0.00 -0.04 1.64 1.50 2o1xB1 LEU 37 HG 0.00 0.18 -0.03 -0.04 1.64 1.75 2o1xB1 LEU 37 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 2o1xB1 LEU 37 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2o1xB1 ARG 38 H 0.00 0.41 -0.15 -0.55 8.46 8.17 2o1xB1 ARG 38 HA 0.02 -0.02 0.54 -0.75 4.34 4.12 2o1xB1 ARG 38 HB2 -0.01 0.09 0.26 -0.04 1.90 2.20 2o1xB1 ARG 38 HB3 -0.01 0.01 0.06 -0.04 1.80 1.82 2o1xB1 ARG 38 HG2 -0.01 -0.06 0.11 -0.04 1.67 1.66 2o1xB1 ARG 38 HG3 -0.01 0.19 0.16 -0.04 1.67 1.97 2o1xB1 ARG 38 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.08 2o1xB1 ARG 38 HD3 -0.06 0.03 0.10 -0.04 3.22 3.24 2o1xB1 GLY 39 H 0.00 0.62 0.02 -0.55 8.43 8.53 2o1xB1 GLY 39 HA2 0.02 -0.00 0.43 -0.51 4.01 3.95 2o1xB1 GLY 39 HA3 0.01 0.10 0.34 -0.51 4.01 3.95 2o1xB1 GLU 40 H 0.01 0.46 -0.26 -0.55 8.60 8.26 2o1xB1 GLU 40 HA 0.01 0.03 0.34 -0.75 4.29 3.91 2o1xB1 GLU 40 HB2 -0.00 0.08 0.10 -0.04 2.09 2.22 2o1xB1 GLU 40 HB3 0.01 0.06 0.14 -0.04 1.99 2.16 2o1xB1 GLU 40 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 2o1xB1 GLU 40 HG3 -0.00 -0.06 -0.14 -0.04 2.34 2.09 2o1xB1 ILE 41 H 0.04 0.60 -0.02 -0.55 8.25 8.33 2o1xB1 ILE 41 HA 0.11 -0.01 0.43 -0.75 4.18 3.96 2o1xB1 ILE 41 HB 0.07 0.14 0.13 -0.04 1.89 2.19 2o1xB1 ILE 41 HG12 0.14 -0.08 -0.06 -0.04 1.49 1.44 2o1xB1 ILE 41 HG13 0.06 0.28 0.09 -0.04 1.21 1.60 2o1xB1 ILE 41 HG23 0.14 -0.04 -0.11 -0.04 0.93 0.88 2o1xB1 ILE 41 HD13 0.05 -0.06 -0.14 -0.04 0.88 0.70 2o1xB1 VAL 42 H 0.08 0.57 -0.30 -0.55 8.24 8.04 2o1xB1 VAL 42 HA 0.24 -0.04 0.43 -0.75 4.13 4.01 2o1xB1 VAL 42 HB 0.10 0.17 0.13 -0.04 2.12 2.48 2o1xB1 VAL 42 HG13 0.28 -0.03 -0.03 -0.04 0.97 1.15 2o1xB1 VAL 42 HG23 0.08 0.16 0.01 -0.04 0.95 1.16 2o1xB1 ARG 43 H 0.05 0.44 -0.08 -0.55 8.46 8.32 2o1xB1 ARG 43 HA -0.03 -0.00 0.39 -0.75 4.34 3.94 2o1xB1 ARG 43 HB2 0.01 0.10 0.17 -0.04 1.90 2.13 2o1xB1 ARG 43 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.72 2o1xB1 ARG 43 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 2o1xB1 ARG 43 HG3 0.01 0.15 0.08 -0.04 1.67 1.87 2o1xB1 ARG 43 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.15 2o1xB1 ARG 43 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 2o1xB1 VAL 44 H 0.04 0.63 -0.09 -0.55 8.24 8.26 2o1xB1 VAL 44 HA -0.01 0.03 0.33 -0.75 4.13 3.73 2o1xB1 VAL 44 HB 0.08 0.08 0.13 -0.04 2.12 2.36 2o1xB1 VAL 44 HG13 -0.07 0.00 -0.17 -0.04 0.97 0.69 2o1xB1 VAL 44 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.85 2o1xB1 CYS 45 H 0.12 0.38 -0.36 -0.55 8.50 8.08 2o1xB1 CYS 45 HA 0.11 0.05 0.21 -0.75 4.58 4.20 2o1xB1 CYS 45 HB2 0.38 0.09 0.03 -0.04 2.97 3.42 2o1xB1 CYS 45 HB3 0.30 -0.07 -0.01 -0.04 2.97 3.16 2o1xB1 SER 46 H -0.10 0.43 -0.16 -0.55 8.46 8.08 2o1xB1 SER 46 HA -1.17 -0.12 0.37 -0.75 4.49 2.81 2o1xB1 SER 46 HB2 -0.59 0.20 0.18 -0.04 3.95 3.70 2o1xB1 SER 46 HB3 -0.77 -0.02 0.09 -0.04 3.93 3.19 2o1xB1 ARG 47 H -0.07 0.26 -0.47 -0.55 8.46 7.63 2o1xB1 ARG 47 HA -0.04 -0.01 0.48 -0.75 4.34 4.02 2o1xB1 ARG 47 HB2 -0.02 0.33 0.14 -0.04 1.90 2.31 2o1xB1 ARG 47 HB3 -0.00 -0.08 -0.02 -0.04 1.80 1.65 2o1xB1 ARG 47 HG2 -0.01 -0.10 0.00 -0.04 1.67 1.51 2o1xB1 ARG 47 HG3 -0.02 -0.03 0.07 -0.04 1.67 1.65 2o1xB1 ARG 47 HD2 -0.02 0.01 0.09 -0.04 3.22 3.26 2o1xB1 ARG 47 HD3 -0.02 0.16 0.09 -0.04 3.22 3.41 2o1xB1 GLY 48 H 0.04 0.48 -0.10 -0.55 8.43 8.31 2o1xB1 GLY 48 HA2 0.05 -0.01 0.36 -0.51 4.01 3.90 2o1xB1 GLY 48 HA3 0.02 -0.03 0.31 -0.51 4.01 3.80 2o1xB1 GLY 49 H -0.00 0.09 0.08 -0.55 8.43 8.05 2o1xB1 GLY 49 HA2 -0.05 0.35 0.29 -0.51 4.01 4.09 2o1xB1 GLY 49 HA3 -0.04 -0.10 0.37 -0.51 4.01 3.74 2o1xB1 LEU 50 H -0.03 0.45 0.42 -0.55 8.37 8.66 2o1xB1 LEU 50 HA -0.17 0.06 0.65 -0.75 4.35 4.13 2o1xB1 LEU 50 HB2 0.12 0.03 -0.05 -0.04 1.64 1.70 2o1xB1 LEU 50 HB3 0.18 -0.12 0.10 -0.04 1.64 1.76 2o1xB1 LEU 50 HG 0.00 -0.10 -0.80 -0.04 1.64 0.71 2o1xB1 LEU 50 HD13 0.03 0.01 -0.16 -0.04 0.93 0.77 2o1xB1 LEU 50 HD23 -0.04 0.04 -0.09 -0.04 0.89 0.76 2o1xB1 HIS 51 H 0.13 0.16 0.13 -0.55 8.41 8.29 2o1xB1 HIS 51 HA -0.16 0.64 0.94 -0.75 4.63 5.30 2o1xB1 HIS 51 HB2 -0.42 0.10 0.33 -0.04 3.26 3.24 2o1xB1 HIS 51 HB3 -0.30 -0.17 0.12 -0.04 3.20 2.81 2o1xB1 HIS 51 HD2 -0.03 0.10 0.10 -0.04 6.97 7.09 2o1xB1 HIS 51 HE1 0.20 -0.05 -0.05 -0.04 7.75 7.80 2o1xB1 LEU 52 H 0.03 0.42 0.09 -0.55 8.37 8.36 2o1xB1 LEU 52 HA 0.05 0.08 0.49 -0.75 4.35 4.23 2o1xB1 LEU 52 HB2 0.23 0.06 0.08 -0.04 1.64 1.97 2o1xB1 LEU 52 HB3 0.18 0.24 0.27 -0.04 1.64 2.28 2o1xB1 LEU 52 HG 0.08 -0.10 -0.21 -0.04 1.64 1.36 2o1xB1 LEU 52 HD13 0.21 0.00 -0.08 -0.04 0.93 1.03 2o1xB1 LEU 52 HD23 0.12 0.00 -0.03 -0.04 0.89 0.95 2o1xB1 ALA 53 H 0.08 0.71 0.20 -0.55 8.40 8.84 2o1xB1 ALA 53 HA 0.03 -0.03 0.15 -0.75 4.34 3.74 2o1xB1 ALA 53 HB3 0.15 0.02 -0.17 -0.04 1.41 1.36 2o1xB1 SER 54 H -0.06 0.22 -0.12 -0.55 8.46 7.95 2o1xB1 SER 54 HA -0.03 0.03 0.50 -0.75 4.49 4.24 2o1xB1 SER 54 HB2 -0.29 0.11 -0.00 -0.04 3.95 3.73 2o1xB1 SER 54 HB3 -0.56 -0.08 -0.07 -0.04 3.93 3.18 2o1xB1 SER 55 H -0.24 0.42 -0.15 -0.55 8.46 7.94 2o1xB1 SER 55 HA -0.19 0.06 0.48 -0.75 4.49 4.08 2o1xB1 SER 55 HB2 -0.33 0.38 0.24 -0.04 3.95 4.19 2o1xB1 SER 55 HB3 -0.18 -0.15 0.01 -0.04 3.93 3.58 2o1xB1 LEU 56 H -0.06 0.55 -0.03 -0.55 8.37 8.29 2o1xB1 LEU 56 HA -0.01 0.08 0.47 -0.75 4.35 4.13 2o1xB1 LEU 56 HB2 -0.02 -0.06 0.03 -0.04 1.64 1.55 2o1xB1 LEU 56 HB3 -0.03 0.13 -0.19 -0.04 1.64 1.50 2o1xB1 LEU 56 HG 0.02 0.05 -0.11 -0.04 1.64 1.55 2o1xB1 LEU 56 HD13 -0.03 0.00 -0.28 -0.04 0.93 0.58 2o1xB1 LEU 56 HD23 0.01 0.04 -0.02 -0.04 0.89 0.88 2o1xB1 GLY 57 H -0.01 0.40 -0.25 -0.55 8.43 8.03 2o1xB1 GLY 57 HA2 0.12 0.06 0.38 -0.51 4.01 4.06 2o1xB1 GLY 57 HA3 0.08 0.01 0.29 -0.51 4.01 3.88 2o1xB1 ALA 58 H 0.01 0.35 -0.61 -0.55 8.40 7.60 2o1xB1 ALA 58 HA 0.06 0.10 0.69 -0.75 4.34 4.44 2o1xB1 ALA 58 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 2o1xB1 VAL 59 H 0.06 0.43 -0.15 -0.55 8.24 8.02 2o1xB1 VAL 59 HA 0.06 -0.00 0.32 -0.75 4.13 3.75 2o1xB1 VAL 59 HB 0.04 0.05 0.15 -0.04 2.12 2.31 2o1xB1 VAL 59 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 2o1xB1 VAL 59 HG23 0.02 0.04 0.07 -0.04 0.95 1.04 2o1xB1 ASP 60 H 0.11 0.21 -0.12 -0.55 8.40 8.06 2o1xB1 ASP 60 HA 0.06 0.07 0.24 -0.75 4.63 4.25 2o1xB1 ASP 60 HB2 0.09 0.23 -0.03 -0.04 2.71 2.96 2o1xB1 ASP 60 HB3 0.06 -0.12 -0.09 -0.04 2.70 2.51 2o1xB1 ILE 61 H 0.07 0.17 -0.18 -0.55 8.25 7.76 2o1xB1 ILE 61 HA 0.05 0.07 0.46 -0.75 4.18 4.00 2o1xB1 ILE 61 HB 0.02 0.04 0.04 -0.04 1.89 1.94 2o1xB1 ILE 61 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 2o1xB1 ILE 61 HG13 0.04 -0.00 -0.17 -0.04 1.21 1.04 2o1xB1 ILE 61 HG23 0.08 0.00 -0.01 -0.04 0.93 0.96 2o1xB1 ILE 61 HD13 0.01 0.01 -0.05 -0.04 0.88 0.80 2o1xB1 ILE 62 H 0.13 0.47 -0.20 -0.55 8.25 8.10 2o1xB1 ILE 62 HA 0.25 0.01 0.36 -0.75 4.18 4.05 2o1xB1 ILE 62 HB 0.15 0.14 0.09 -0.04 1.89 2.23 2o1xB1 ILE 62 HG12 0.58 -0.03 -0.02 -0.04 1.49 1.98 2o1xB1 ILE 62 HG13 0.29 -0.01 0.02 -0.04 1.21 1.47 2o1xB1 ILE 62 HG23 0.30 -0.03 -0.28 -0.04 0.93 0.88 2o1xB1 ILE 62 HD13 -0.01 -0.05 -0.02 -0.04 0.88 0.77 2o1xB1 THR 63 H 0.11 0.50 -0.21 -0.55 8.28 8.13 2o1xB1 THR 63 HA 0.15 0.08 0.43 -0.75 4.39 4.29 2o1xB1 THR 63 HB 0.06 0.02 0.09 -0.04 4.32 4.46 2o1xB1 THR 63 HG23 0.06 -0.00 -0.10 -0.04 1.22 1.14 2o1xB1 ALA 64 H 0.08 0.65 -0.03 -0.55 8.40 8.54 2o1xB1 ALA 64 HA 0.09 0.01 0.31 -0.75 4.34 4.00 2o1xB1 ALA 64 HB3 0.05 0.01 -0.05 -0.04 1.41 1.38 2o1xB1 LEU 65 H 0.09 0.64 -0.25 -0.55 8.37 8.31 2o1xB1 LEU 65 HA 0.02 -0.01 0.25 -0.75 4.35 3.86 2o1xB1 LEU 65 HB2 0.05 0.05 0.10 -0.04 1.64 1.80 2o1xB1 LEU 65 HB3 -0.09 -0.04 -0.08 -0.04 1.64 1.39 2o1xB1 LEU 65 HG 0.01 0.04 -0.03 -0.04 1.64 1.62 2o1xB1 LEU 65 HD13 -0.06 -0.04 -0.17 -0.04 0.93 0.63 2o1xB1 LEU 65 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.70 2o1xB1 HIS 66 H 0.21 0.56 -0.10 -0.55 8.41 8.54 2o1xB1 HIS 66 HA 0.08 0.03 0.45 -0.75 4.63 4.43 2o1xB1 HIS 66 HB2 0.10 0.14 0.15 -0.04 3.26 3.61 2o1xB1 HIS 66 HB3 0.06 -0.02 0.03 -0.04 3.20 3.23 2o1xB1 HIS 66 HD2 0.26 -0.01 -0.01 -0.04 6.97 7.17 2o1xB1 HIS 66 HE1 0.09 -0.01 0.00 -0.04 7.75 7.79 2o1xB1 TYR 67 H 0.25 0.42 -0.42 -0.55 8.29 7.99 2o1xB1 TYR 67 HA 0.07 0.05 0.49 -0.75 4.56 4.41 2o1xB1 TYR 67 HB2 0.06 -0.01 0.00 -0.04 3.06 3.07 2o1xB1 TYR 67 HB3 0.05 0.02 0.09 -0.04 2.98 3.10 2o1xB1 TYR 67 HD2 0.04 -0.02 -0.16 -0.04 7.15 6.96 2o1xB1 TYR 67 HE2 0.03 0.06 -0.06 -0.04 6.85 6.85 2o1xB1 VAL 68 H 0.13 0.31 -0.14 -0.55 8.24 7.98 2o1xB1 VAL 68 HA 0.04 0.06 0.34 -0.75 4.13 3.81 2o1xB1 VAL 68 HB 0.03 0.01 0.10 -0.04 2.12 2.22 2o1xB1 VAL 68 HG13 -0.04 -0.03 -0.28 -0.04 0.97 0.57 2o1xB1 VAL 68 HG23 0.13 -0.00 0.01 -0.04 0.95 1.05 2o1xB1 LEU 69 H 0.01 0.59 0.14 -0.55 8.37 8.56 2o1xB1 LEU 69 HA 0.06 0.08 0.56 -0.75 4.35 4.30 2o1xB1 LEU 69 HB2 -0.03 0.03 -0.08 -0.04 1.64 1.52 2o1xB1 LEU 69 HB3 0.06 -0.11 -0.07 -0.04 1.64 1.48 2o1xB1 LEU 69 HG -0.04 0.04 -0.01 -0.04 1.64 1.59 2o1xB1 LEU 69 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.65 2o1xB1 LEU 69 HD23 -0.08 0.00 -0.13 -0.04 0.89 0.64 2o1xB1 ASP 70 H 0.08 0.09 0.03 -0.55 8.40 8.05 2o1xB1 ASP 70 HA 0.07 0.35 1.10 -0.75 4.63 5.40 2o1xB1 ASP 70 HB2 0.04 0.06 0.02 -0.04 2.71 2.79 2o1xB1 ASP 70 HB3 0.03 0.07 -0.09 -0.04 2.70 2.66 2o1xB1 SER 71 H 0.10 0.25 -0.10 -0.55 8.46 8.16 2o1xB1 SER 71 HA 0.07 0.25 0.58 -0.75 4.49 4.64 2o1xB1 SER 71 HB2 0.13 -0.01 0.01 -0.04 3.95 4.05 2o1xB1 SER 71 HB3 0.25 -0.00 0.09 -0.04 3.93 4.23 2o1xB1 PRO 72 HA 0.04 0.12 0.38 -0.51 4.44 4.46 2o1xB1 PRO 72 HB2 -0.12 0.09 0.00 -0.04 2.28 2.21 2o1xB1 PRO 72 HB3 -0.25 -0.02 -0.16 -0.04 2.02 1.55 2o1xB1 PRO 72 HG2 -0.10 0.05 -0.04 -0.04 2.03 1.90 2o1xB1 PRO 72 HG3 -0.21 -0.03 0.01 -0.04 2.03 1.76 2o1xB1 PRO 72 HD2 -0.00 0.04 0.04 -0.04 3.68 3.71 2o1xB1 PRO 72 HD3 0.02 0.11 0.49 -0.04 3.65 4.24 2o1xB1 ARG 73 H -0.03 0.20 0.13 -0.55 8.46 8.20 2o1xB1 ARG 73 HA -0.19 0.04 0.54 -0.75 4.34 3.97 2o1xB1 ARG 73 HB2 -0.03 0.07 0.18 -0.04 1.90 2.08 2o1xB1 ARG 73 HB3 -0.07 -0.01 0.03 -0.04 1.80 1.71 2o1xB1 ARG 73 HG2 -0.03 -0.00 0.05 -0.04 1.67 1.65 2o1xB1 ARG 73 HG3 -0.07 -0.02 0.07 -0.04 1.67 1.61 2o1xB1 ARG 73 HD2 -0.00 0.13 0.06 -0.04 3.22 3.37 2o1xB1 ARG 73 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.19 2o1xB1 ASP 74 H -0.01 0.39 -0.11 -0.55 8.40 8.12 2o1xB1 ASP 74 HA 0.08 0.18 0.61 -0.75 4.63 4.74 2o1xB1 ASP 74 HB2 0.05 -0.09 -0.44 -0.04 2.71 2.19 2o1xB1 ASP 74 HB3 0.10 0.01 -0.16 -0.04 2.70 2.60 2o1xB1 ARG 75 H 0.11 0.62 0.12 -0.55 8.46 8.76 2o1xB1 ARG 75 HA 0.00 0.22 0.96 -0.75 4.34 4.77 2o1xB1 ARG 75 HB2 0.08 -0.05 0.13 -0.04 1.90 2.02 2o1xB1 ARG 75 HB3 0.01 -0.07 -0.06 -0.04 1.80 1.64 2o1xB1 ARG 75 HG2 -0.14 0.10 -0.19 -0.04 1.67 1.39 2o1xB1 ARG 75 HG3 0.00 -0.06 -0.07 -0.04 1.67 1.51 2o1xB1 ARG 75 HD2 -0.10 0.19 -0.32 -0.04 3.22 2.95 2o1xB1 ARG 75 HD3 -0.26 0.08 -0.13 -0.04 3.22 2.86 2o1xB1 ILE 76 H -0.01 0.27 0.07 -0.55 8.25 8.03 2o1xB1 ILE 76 HA -0.16 0.21 0.94 -0.75 4.18 4.41 2o1xB1 ILE 76 HB -0.13 0.02 0.10 -0.04 1.89 1.84 2o1xB1 ILE 76 HG12 -0.16 0.01 -0.19 -0.04 1.49 1.11 2o1xB1 ILE 76 HG13 -0.10 -0.04 -0.34 -0.04 1.21 0.69 2o1xB1 ILE 76 HG23 -0.48 -0.03 -0.16 -0.04 0.93 0.22 2o1xB1 ILE 76 HD13 -0.46 0.02 -0.17 -0.04 0.88 0.23 2o1xB1 LEU 77 H -0.22 0.94 0.34 -0.55 8.37 8.88 2o1xB1 LEU 77 HA -0.10 0.07 0.82 -0.75 4.35 4.38 2o1xB1 LEU 77 HB2 -0.10 0.07 0.18 -0.04 1.64 1.76 2o1xB1 LEU 77 HB3 -0.05 -0.11 -0.08 -0.04 1.64 1.35 2o1xB1 LEU 77 HG -0.01 -0.03 -0.19 -0.04 1.64 1.37 2o1xB1 LEU 77 HD13 -0.02 0.00 -0.31 -0.04 0.93 0.56 2o1xB1 LEU 77 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.65 2o1xB1 PHE 78 H 0.10 0.20 0.15 -0.55 8.34 8.24 2o1xB1 PHE 78 HA -0.01 0.20 1.13 -0.75 4.62 5.18 2o1xB1 PHE 78 HB2 -0.01 0.02 0.11 -0.04 3.15 3.22 2o1xB1 PHE 78 HB3 0.02 -0.09 -0.04 -0.04 3.06 2.92 2o1xB1 PHE 78 HD2 -0.14 -0.01 -0.01 -0.04 7.28 7.08 2o1xB1 PHE 78 HE2 -0.43 0.07 -0.07 -0.04 7.38 6.91 2o1xB1 PHE 78 HZ 0.06 0.04 -0.07 -0.04 7.32 7.30 2o1xB1 ASP 79 H 0.12 0.68 0.34 -0.55 8.40 8.99 2o1xB1 ASP 79 HA 0.07 0.03 0.74 -0.75 4.63 4.72 2o1xB1 ASP 79 HB2 0.04 0.21 0.26 -0.04 2.71 3.18 2o1xB1 ASP 79 HB3 0.08 -0.08 0.29 -0.04 2.70 2.95 2o1xB1 VAL 80 H 0.04 0.17 0.11 -0.55 8.24 8.01 2o1xB1 VAL 80 HA -0.04 0.12 0.18 -0.75 4.13 3.64 2o1xB1 VAL 80 HB 0.14 0.03 0.28 -0.04 2.12 2.52 2o1xB1 VAL 80 HG13 -0.22 0.08 -0.04 -0.04 0.97 0.75 2o1xB1 VAL 80 HG23 -0.08 -0.03 -0.12 -0.04 0.95 0.68 2o1xB1 GLY 81 H 0.27 0.59 -0.23 -0.55 8.43 8.52 2o1xB1 GLY 81 HA2 0.15 0.02 0.16 -0.51 4.01 3.83 2o1xB1 GLY 81 HA3 0.26 0.15 0.50 -0.51 4.01 4.42 2o1xB1 HIS 82 H 0.57 0.03 -0.27 -0.55 8.41 8.19 2o1xB1 HIS 82 HA -0.08 0.33 0.53 -0.75 4.63 4.65 2o1xB1 HIS 82 HB2 -1.19 0.06 0.08 -0.04 3.26 2.17 2o1xB1 HIS 82 HB3 -0.18 0.05 0.02 -0.04 3.20 3.05 2o1xB1 HIS 82 HD2 -0.24 0.06 -0.04 -0.04 6.97 6.70 2o1xB1 HIS 82 HE1 0.03 -0.04 0.06 -0.04 7.75 7.76 2o1xB1 GLN 83 H -0.32 0.00 -0.21 -0.55 8.47 7.39 2o1xB1 GLN 83 HA -0.46 0.12 0.33 -0.75 4.36 3.59 2o1xB1 GLN 83 HB2 -0.24 0.26 -0.03 -0.04 2.15 2.09 2o1xB1 GLN 83 HB3 -0.66 -0.09 -0.00 -0.04 2.02 1.22 2o1xB1 GLN 83 HG2 -0.04 0.05 -0.05 -0.04 2.40 2.32 2o1xB1 GLN 83 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 2o1xB1 GLN 83 HE21 0.23 0.27 0.22 -0.04 6.97 7.65 2o1xB1 GLN 83 HE22 0.16 -0.05 0.02 -0.04 7.69 7.78 2o1xB1 ALA 84 H -0.16 0.42 -0.69 -0.55 8.40 7.42 2o1xB1 ALA 84 HA -0.34 0.22 0.93 -0.75 4.34 4.39 2o1xB1 ALA 84 HB3 -0.68 0.05 -0.01 -0.04 1.41 0.73 2o1xB1 TYR 85 H 0.01 0.18 -0.11 -0.55 8.29 7.81 2o1xB1 TYR 85 HA -0.05 0.14 0.36 -0.75 4.56 4.25 2o1xB1 TYR 85 HB2 -0.03 -0.03 0.09 -0.04 3.06 3.04 2o1xB1 TYR 85 HB3 -0.03 0.06 -0.01 -0.04 2.98 2.96 2o1xB1 TYR 85 HD2 -0.03 -0.08 -0.07 -0.04 7.15 6.92 2o1xB1 TYR 85 HE2 -0.03 0.11 0.04 -0.04 6.85 6.93 2o1xB1 ALA 86 H 0.06 0.13 -0.14 -0.55 8.40 7.90 2o1xB1 ALA 86 HA 0.02 0.11 0.40 -0.75 4.34 4.11 2o1xB1 ALA 86 HB3 0.05 0.03 -0.02 -0.04 1.41 1.42 2o1xB1 HIS 87 H 0.07 0.03 -0.44 -0.55 8.41 7.51 2o1xB1 HIS 87 HA -0.00 0.08 0.31 -0.75 4.63 4.27 2o1xB1 HIS 87 HB2 -0.01 -0.06 0.03 -0.04 3.26 3.18 2o1xB1 HIS 87 HB3 -0.24 0.23 0.11 -0.04 3.20 3.26 2o1xB1 HIS 87 HD2 0.02 -0.01 -0.14 -0.04 6.97 6.80 2o1xB1 HIS 87 HE1 0.43 0.12 0.01 -0.04 7.75 8.26 2o1xB1 LYS 88 H 0.01 0.37 -0.17 -0.55 8.42 8.08 2o1xB1 LYS 88 HA -0.19 0.05 0.30 -0.75 4.32 3.73 2o1xB1 LYS 88 HB2 -0.08 0.08 0.02 -0.04 1.87 1.86 2o1xB1 LYS 88 HB3 -0.07 -0.02 -0.04 -0.04 1.79 1.62 2o1xB1 LYS 88 HG2 0.09 -0.08 -0.04 -0.04 1.46 1.39 2o1xB1 LYS 88 HG3 0.01 0.02 -0.05 -0.04 1.46 1.40 2o1xB1 LYS 88 HD2 -0.08 0.06 -0.10 -0.04 1.69 1.53 2o1xB1 LYS 88 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 2o1xB1 LYS 88 HE2 0.11 -0.10 -0.09 -0.04 2.99 2.87 2o1xB1 LYS 88 HE3 0.09 -0.06 -0.27 -0.04 2.99 2.70 2o1xB1 ILE 89 H -0.06 0.58 -0.18 -0.55 8.25 8.04 2o1xB1 ILE 89 HA -0.08 -0.06 0.26 -0.75 4.18 3.54 2o1xB1 ILE 89 HB -0.03 0.03 0.12 -0.04 1.89 1.97 2o1xB1 ILE 89 HG12 -0.04 -0.00 -0.03 -0.04 1.49 1.38 2o1xB1 ILE 89 HG13 -0.05 -0.00 -0.04 -0.04 1.21 1.08 2o1xB1 ILE 89 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.73 2o1xB1 ILE 89 HD13 0.02 -0.03 -0.25 -0.04 0.88 0.58 2o1xB1 LEU 90 H -0.16 0.56 -0.37 -0.55 8.37 7.86 2o1xB1 LEU 90 HA -0.14 0.14 0.66 -0.75 4.35 4.26 2o1xB1 LEU 90 HB2 -0.30 0.07 -0.01 -0.04 1.64 1.36 2o1xB1 LEU 90 HB3 -0.22 -0.07 0.05 -0.04 1.64 1.36 2o1xB1 LEU 90 HG -0.06 0.05 -0.12 -0.04 1.64 1.47 2o1xB1 LEU 90 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.69 2o1xB1 LEU 90 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.68 2o1xB1 THR 91 H -0.23 0.41 -0.53 -0.55 8.28 7.38 2o1xB1 THR 91 HA -0.33 0.11 0.88 -0.75 4.39 4.30 2o1xB1 THR 91 HB -0.32 -0.09 0.18 -0.04 4.32 4.04 2o1xB1 THR 91 HG23 -0.74 -0.00 -0.15 -0.04 1.22 0.28 2o1xB1 GLY 92 H -0.09 0.18 -0.21 -0.55 8.43 7.76 2o1xB1 GLY 92 HA2 0.01 0.06 0.42 -0.51 4.01 3.99 2o1xB1 GLY 92 HA3 0.01 0.06 0.32 -0.51 4.01 3.90 2o1xB1 ARG 93 H -0.07 0.36 -0.31 -0.55 8.46 7.89 2o1xB1 ARG 93 HA -0.02 0.22 1.04 -0.75 4.34 4.82 2o1xB1 ARG 93 HB2 -0.07 0.13 -0.06 -0.04 1.90 1.86 2o1xB1 ARG 93 HB3 -0.05 -0.13 0.07 -0.04 1.80 1.65 2o1xB1 ARG 93 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.57 2o1xB1 ARG 93 HG3 -0.01 0.14 -0.34 -0.04 1.67 1.42 2o1xB1 ARG 93 HD2 -0.02 -0.08 -0.05 -0.04 3.22 3.04 2o1xB1 ARG 93 HD3 0.02 0.02 -0.06 -0.04 3.22 3.15 2o1xB1 ARG 94 H -0.04 0.22 -0.12 -0.55 8.46 7.97 2o1xB1 ARG 94 HA -0.06 0.04 0.10 -0.75 4.34 3.67 2o1xB1 ARG 94 HB2 -0.06 0.19 0.15 -0.04 1.90 2.14 2o1xB1 ARG 94 HB3 -0.04 0.00 0.09 -0.04 1.80 1.81 2o1xB1 ARG 94 HG2 -0.04 -0.03 -0.14 -0.04 1.67 1.42 2o1xB1 ARG 94 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.57 2o1xB1 ARG 94 HD2 -0.06 0.13 -0.03 -0.04 3.22 3.22 2o1xB1 ARG 94 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.06 2o1xB1 ASP 95 H -0.02 0.12 -0.13 -0.55 8.40 7.83 2o1xB1 ASP 95 HA -0.02 0.12 0.46 -0.75 4.63 4.44 2o1xB1 ASP 95 HB2 -0.01 0.02 0.03 -0.04 2.71 2.71 2o1xB1 ASP 95 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 2o1xB1 GLN 96 H -0.03 0.17 -0.31 -0.55 8.47 7.75 2o1xB1 GLN 96 HA -0.02 0.10 0.36 -0.75 4.36 4.05 2o1xB1 GLN 96 HB2 -0.03 -0.06 -0.01 -0.04 2.15 2.00 2o1xB1 GLN 96 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2o1xB1 GLN 96 HG2 -0.03 0.27 0.02 -0.04 2.40 2.62 2o1xB1 GLN 96 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 2o1xB1 GLN 96 HE21 0.00 0.03 0.02 -0.04 6.97 6.99 2o1xB1 GLN 96 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 2o1xB1 MET 97 H -0.06 0.34 -0.50 -0.55 8.47 7.70 2o1xB1 MET 97 HA -0.14 -0.01 0.42 -0.75 4.52 4.03 2o1xB1 MET 97 HB2 -0.07 0.15 0.04 -0.04 2.15 2.24 2o1xB1 MET 97 HB3 -0.12 -0.05 0.01 -0.04 2.03 1.82 2o1xB1 MET 97 HG2 -0.09 0.25 -0.01 -0.04 2.63 2.74 2o1xB1 MET 97 HG3 -0.09 -0.05 -0.04 -0.04 2.56 2.35 2o1xB1 MET 97 HE3 -0.36 -0.03 -0.01 -0.04 2.10 1.66 2o1xB1 ALA 98 H -0.04 0.32 -0.24 -0.55 8.40 7.89 2o1xB1 ALA 98 HA -0.04 0.05 0.45 -0.75 4.34 4.05 2o1xB1 ALA 98 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 2o1xB1 ASP 99 H -0.04 0.37 -0.42 -0.55 8.40 7.76 2o1xB1 ASP 99 HA -0.02 0.22 0.83 -0.75 4.63 4.90 2o1xB1 ASP 99 HB2 -0.01 -0.00 0.06 -0.04 2.71 2.72 2o1xB1 ASP 99 HB3 0.00 -0.06 0.12 -0.04 2.70 2.72 2o1xB1 ILE 100 H -0.09 0.52 -0.23 -0.55 8.25 7.90 2o1xB1 ILE 100 HA -0.11 0.05 0.34 -0.75 4.18 3.71 2o1xB1 ILE 100 HB -0.22 -0.02 0.07 -0.04 1.89 1.68 2o1xB1 ILE 100 HG12 -0.22 -0.08 -0.23 -0.04 1.49 0.92 2o1xB1 ILE 100 HG13 -0.22 0.06 -0.37 -0.04 1.21 0.64 2o1xB1 ILE 100 HG23 -0.21 0.07 0.00 -0.04 0.93 0.74 2o1xB1 ILE 100 HD13 -0.57 -0.02 -0.02 -0.04 0.88 0.23 2o1xB1 LYS 101 H -0.16 0.54 0.17 -0.55 8.42 8.42 2o1xB1 LYS 101 HA -0.19 -0.05 0.37 -0.75 4.32 3.69 2o1xB1 LYS 101 HB2 -0.06 0.26 0.05 -0.04 1.87 2.08 2o1xB1 LYS 101 HB3 -0.05 -0.13 0.13 -0.04 1.79 1.70 2o1xB1 LYS 101 HG2 -0.22 -0.16 0.07 -0.04 1.46 1.11 2o1xB1 LYS 101 HG3 -0.16 -0.01 -0.28 -0.04 1.46 0.96 2o1xB1 LYS 101 HD2 -0.10 -0.06 0.01 -0.04 1.69 1.50 2o1xB1 LYS 101 HD3 -0.08 0.18 0.00 -0.04 1.68 1.74 2o1xB1 LYS 101 HE2 -0.06 -0.08 -0.11 -0.04 2.99 2.69 2o1xB1 LYS 101 HE3 -0.15 0.02 -0.14 -0.04 2.99 2.67 2o1xB1 LYS 102 H 0.01 0.49 -0.79 -0.55 8.42 7.58 2o1xB1 LYS 102 HA 0.04 -0.08 0.53 -0.75 4.32 4.06 2o1xB1 LYS 102 HB2 0.02 0.16 0.05 -0.04 1.87 2.06 2o1xB1 LYS 102 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 2o1xB1 LYS 102 HG2 0.00 -0.11 -0.02 -0.04 1.46 1.30 2o1xB1 LYS 102 HG3 -0.01 0.16 -0.13 -0.04 1.46 1.44 2o1xB1 LYS 102 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 2o1xB1 LYS 102 HD3 -0.00 -0.08 -0.00 -0.04 1.68 1.56 2o1xB1 LYS 102 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 2o1xB1 LYS 102 HE3 -0.02 0.21 0.13 -0.04 2.99 3.27 2o1xB1 GLU 103 H 0.02 -0.03 0.13 -0.55 8.60 8.18 2o1xB1 GLU 103 HA -0.05 0.34 0.52 -0.75 4.29 4.34 2o1xB1 GLU 103 HB2 -0.01 -0.21 0.25 -0.04 2.09 2.08 2o1xB1 GLU 103 HB3 -0.01 0.00 0.14 -0.04 1.99 2.08 2o1xB1 GLU 103 HG2 -0.04 0.08 -0.14 -0.04 2.34 2.20 2o1xB1 GLU 103 HG3 -0.07 0.08 0.08 -0.04 2.34 2.39 2o1xB1 GLY 104 H -0.12 0.16 0.19 -0.55 8.43 8.11 2o1xB1 GLY 104 HA2 -0.04 -0.04 0.37 -0.51 4.01 3.80 2o1xB1 GLY 104 HA3 -0.01 0.06 0.52 -0.51 4.01 4.06 2o1xB1 GLY 105 H 0.07 0.50 -0.55 -0.55 8.43 7.90 2o1xB1 GLY 105 HA2 0.04 0.06 0.67 -0.51 4.01 4.27 2o1xB1 GLY 105 HA3 0.06 0.18 0.27 -0.51 4.01 4.01 2o1xB1 ILE 106 H 0.02 0.11 0.03 -0.55 8.25 7.86 2o1xB1 ILE 106 HA 0.08 0.07 0.52 -0.75 4.18 4.10 2o1xB1 ILE 106 HB -0.02 -0.00 0.08 -0.04 1.89 1.91 2o1xB1 ILE 106 HG12 -0.06 0.03 -0.10 -0.04 1.49 1.32 2o1xB1 ILE 106 HG13 -0.11 0.02 -0.33 -0.04 1.21 0.74 2o1xB1 ILE 106 HG23 0.01 0.01 0.02 -0.04 0.93 0.92 2o1xB1 ILE 106 HD13 -0.09 -0.02 -0.19 -0.04 0.88 0.55 2o1xB1 SER 107 H -0.03 0.10 0.16 -0.55 8.46 8.14 2o1xB1 SER 107 HA -0.77 0.08 0.62 -0.75 4.49 3.67 2o1xB1 SER 107 HB2 -0.10 -0.03 0.11 -0.04 3.95 3.89 2o1xB1 SER 107 HB3 0.00 0.02 0.16 -0.04 3.93 4.07 2o1xB1 GLY 108 H -0.39 0.16 0.19 -0.55 8.43 7.85 2o1xB1 GLY 108 HA2 -0.24 0.09 0.46 -0.51 4.01 3.81 2o1xB1 GLY 108 HA3 -0.48 -0.00 0.31 -0.51 4.01 3.32 2o1xB1 PHE 109 H -0.13 0.01 -0.24 -0.55 8.34 7.42 2o1xB1 PHE 109 HA 0.08 0.27 0.71 -0.75 4.62 4.93 2o1xB1 PHE 109 HB2 0.07 0.07 0.06 -0.04 3.15 3.30 2o1xB1 PHE 109 HB3 0.08 0.01 0.17 -0.04 3.06 3.28 2o1xB1 PHE 109 HD2 0.07 -0.07 -0.17 -0.04 7.28 7.06 2o1xB1 PHE 109 HE2 -0.03 0.00 0.00 -0.04 7.38 7.31 2o1xB1 PHE 109 HZ -0.07 -0.05 -0.03 -0.04 7.32 7.13 2o1xB1 THR 110 H 0.22 0.03 0.15 -0.55 8.28 8.13 2o1xB1 THR 110 HA 0.15 0.11 0.61 -0.75 4.39 4.51 2o1xB1 THR 110 HB 0.18 0.00 0.06 -0.04 4.32 4.53 2o1xB1 THR 110 HG23 0.12 -0.01 0.09 -0.04 1.22 1.38 2o1xB1 LYS 111 H 0.13 0.27 0.15 -0.55 8.42 8.42 2o1xB1 LYS 111 HA 0.09 0.05 0.78 -0.75 4.32 4.49 2o1xB1 LYS 111 HB2 0.11 0.11 -0.19 -0.04 1.87 1.86 2o1xB1 LYS 111 HB3 0.09 0.01 0.10 -0.04 1.79 1.95 2o1xB1 LYS 111 HG2 0.08 -0.03 -0.05 -0.04 1.46 1.41 2o1xB1 LYS 111 HG3 0.06 -0.07 0.08 -0.04 1.46 1.50 2o1xB1 LYS 111 HD2 0.10 0.00 0.02 -0.04 1.69 1.77 2o1xB1 LYS 111 HD3 0.13 0.02 0.01 -0.04 1.68 1.80 2o1xB1 LYS 111 HE2 0.11 -0.06 0.01 -0.04 2.99 3.00 2o1xB1 LYS 111 HE3 0.10 0.07 -0.01 -0.04 2.99 3.11 2o1xB1 VAL 112 H 0.05 0.08 0.01 -0.55 8.24 7.83 2o1xB1 VAL 112 HA 0.06 0.47 0.34 -0.75 4.13 4.25 2o1xB1 VAL 112 HB 0.03 -0.13 0.08 -0.04 2.12 2.05 2o1xB1 VAL 112 HG13 0.02 0.04 -0.11 -0.04 0.97 0.88 2o1xB1 VAL 112 HG23 0.03 0.03 -0.19 -0.04 0.95 0.78 2o1xB1 SER 113 H 0.04 -0.03 -0.12 -0.55 8.46 7.81 2o1xB1 SER 113 HA 0.03 0.10 0.32 -0.75 4.49 4.19 2o1xB1 SER 113 HB2 0.06 -0.09 -0.03 -0.04 3.95 3.85 2o1xB1 SER 113 HB3 0.04 0.07 -0.05 -0.04 3.93 3.95 2o1xB1 GLU 114 H 0.06 0.22 -0.64 -0.55 8.60 7.70 2o1xB1 GLU 114 HA 0.05 0.07 0.14 -0.75 4.29 3.80 2o1xB1 GLU 114 HB2 0.07 -0.15 0.07 -0.04 2.09 2.04 2o1xB1 GLU 114 HB3 0.08 0.07 0.15 -0.04 1.99 2.25 2o1xB1 GLU 114 HG2 0.05 0.07 -0.02 -0.04 2.34 2.39 2o1xB1 GLU 114 HG3 0.06 -0.00 0.05 -0.04 2.34 2.40 2o1xB1 SER 115 H 0.07 0.41 0.02 -0.55 8.46 8.40 2o1xB1 SER 115 HA 0.04 0.16 0.80 -0.75 4.49 4.74 2o1xB1 SER 115 HB2 0.09 0.18 -0.04 -0.04 3.95 4.14 2o1xB1 SER 115 HB3 0.12 -0.07 -0.08 -0.04 3.93 3.85 2o1xB1 GLU 116 H -0.03 0.19 0.15 -0.55 8.60 8.36 2o1xB1 GLU 116 HA -0.04 0.16 0.49 -0.75 4.29 4.14 2o1xB1 GLU 116 HB2 -0.33 -0.04 0.05 -0.04 2.09 1.73 2o1xB1 GLU 116 HB3 -0.19 0.05 0.02 -0.04 1.99 1.84 2o1xB1 GLU 116 HG2 -0.07 0.04 0.05 -0.04 2.34 2.32 2o1xB1 GLU 116 HG3 -0.07 -0.02 0.09 -0.04 2.34 2.30 2o1xB1 HIS 117 H 0.05 0.02 -0.33 -0.55 8.41 7.61 2o1xB1 HIS 117 HA 0.14 0.15 0.52 -0.75 4.63 4.69 2o1xB1 HIS 117 HB2 0.08 0.00 -0.02 -0.04 3.26 3.29 2o1xB1 HIS 117 HB3 0.28 -0.02 0.05 -0.04 3.20 3.46 2o1xB1 HIS 117 HD2 0.01 0.05 0.04 -0.04 6.97 7.02 2o1xB1 HIS 117 HE1 0.06 0.18 -0.07 -0.04 7.75 7.87 2o1xB1 ASP 118 H 0.17 0.43 -0.46 -0.55 8.40 7.98 2o1xB1 ASP 118 HA 0.27 0.06 0.83 -0.75 4.63 5.03 2o1xB1 ASP 118 HB2 0.14 0.29 0.10 -0.04 2.71 3.20 2o1xB1 ASP 118 HB3 0.15 -0.19 -0.30 -0.04 2.70 2.31 2o1xB1 ALA 119 H 0.12 0.23 0.12 -0.55 8.40 8.32 2o1xB1 ALA 119 HA 0.04 0.19 0.15 -0.75 4.34 3.97 2o1xB1 ALA 119 HB3 0.02 -0.02 -0.05 -0.04 1.41 1.32 2o1xB1 ILE 120 H 0.08 0.09 -0.10 -0.55 8.25 7.77 2o1xB1 ILE 120 HA 0.03 0.21 0.77 -0.75 4.18 4.44 2o1xB1 ILE 120 HB 0.02 0.03 -0.15 -0.04 1.89 1.76 2o1xB1 ILE 120 HG12 0.05 -0.12 -0.00 -0.04 1.49 1.38 2o1xB1 ILE 120 HG13 0.06 0.00 -0.21 -0.04 1.21 1.02 2o1xB1 ILE 120 HG23 0.02 0.02 -0.26 -0.04 0.93 0.67 2o1xB1 ILE 120 HD13 0.02 0.00 -0.22 -0.04 0.88 0.64 2o1xB1 THR 121 H 0.02 0.20 0.09 -0.55 8.28 8.04 2o1xB1 THR 121 HA 0.06 0.33 0.86 -0.75 4.39 4.89 2o1xB1 THR 121 HB -0.02 0.04 0.22 -0.04 4.32 4.52 2o1xB1 THR 121 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2o1xB1 VAL 122 H 0.07 0.47 0.21 -0.55 8.24 8.44 2o1xB1 VAL 122 HA -0.03 0.14 0.93 -0.75 4.13 4.42 2o1xB1 VAL 122 HB 0.01 -0.19 -0.01 -0.04 2.12 1.89 2o1xB1 VAL 122 HG13 0.03 0.01 -0.24 -0.04 0.97 0.74 2o1xB1 VAL 122 HG23 0.13 0.14 -0.17 -0.04 0.95 1.01 2o1xB1 GLY 123 H -0.07 0.19 0.19 -0.55 8.43 8.19 2o1xB1 GLY 123 HA2 -0.77 0.15 0.41 -0.51 4.01 3.29 2o1xB1 GLY 123 HA3 -0.29 0.03 0.42 -0.51 4.01 3.67 2o1xB1 HIS 124 H 0.04 0.18 0.18 -0.55 8.41 8.27 2o1xB1 HIS 124 HA -0.02 0.07 0.72 -0.75 4.63 4.65 2o1xB1 HIS 124 HB2 -0.04 -0.02 0.17 -0.04 3.26 3.33 2o1xB1 HIS 124 HB3 -0.02 0.08 0.07 -0.04 3.20 3.29 2o1xB1 HIS 124 HD2 -0.14 -0.07 -0.07 -0.04 6.97 6.64 2o1xB1 HIS 124 HE1 0.02 0.09 0.07 -0.04 7.75 7.89 2o1xB1 ALA 125 H -0.15 0.15 0.19 -0.55 8.40 8.04 2o1xB1 ALA 125 HA -0.03 -0.03 0.65 -0.75 4.34 4.17 2o1xB1 ALA 125 HB3 -0.12 0.02 0.13 -0.04 1.41 1.40 2o1xB1 SER 126 H -0.00 0.02 0.23 -0.55 8.46 8.16 2o1xB1 SER 126 HA 0.00 0.00 0.35 -0.75 4.49 4.09 2o1xB1 SER 126 HB2 -0.02 0.27 0.07 -0.04 3.95 4.23 2o1xB1 SER 126 HB3 -0.00 -0.11 0.21 -0.04 3.93 3.98 2o1xB1 THR 127 H 0.01 0.04 -0.11 -0.55 8.28 7.66 2o1xB1 THR 127 HA 0.00 0.26 0.75 -0.75 4.39 4.65 2o1xB1 THR 127 HB -0.00 0.08 0.07 -0.04 4.32 4.43 2o1xB1 THR 127 HG23 0.02 0.03 -0.21 -0.04 1.22 1.01 2o1xB1 SER 128 H 0.01 -0.05 -0.11 -0.55 8.46 7.76 2o1xB1 SER 128 HA 0.00 0.18 0.25 -0.75 4.49 4.17 2o1xB1 SER 128 HB2 -0.02 0.12 -0.20 -0.04 3.95 3.81 2o1xB1 SER 128 HB3 0.02 -0.05 -0.19 -0.04 3.93 3.66 2o1xB1 LEU 129 H -0.01 0.06 -0.24 -0.55 8.37 7.64 2o1xB1 LEU 129 HA -0.02 0.14 0.25 -0.75 4.35 3.96 2o1xB1 LEU 129 HB2 -0.01 0.05 0.02 -0.04 1.64 1.66 2o1xB1 LEU 129 HB3 -0.02 0.13 -0.06 -0.04 1.64 1.64 2o1xB1 LEU 129 HG -0.01 -0.19 -0.04 -0.04 1.64 1.35 2o1xB1 LEU 129 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.88 2o1xB1 LEU 129 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.64 2o1xB1 THR 130 H -0.00 0.09 -0.20 -0.55 8.28 7.62 2o1xB1 THR 130 HA -0.01 0.13 0.50 -0.75 4.39 4.26 2o1xB1 THR 130 HB -0.00 0.07 -0.01 -0.04 4.32 4.33 2o1xB1 THR 130 HG23 -0.00 -0.00 0.05 -0.04 1.22 1.22 2o1xB1 ASN 131 H -0.00 0.25 -0.34 -0.55 8.53 7.89 2o1xB1 ASN 131 HA 0.00 0.10 0.54 -0.75 4.76 4.65 2o1xB1 ASN 131 HB2 0.00 0.16 0.13 -0.04 2.88 3.13 2o1xB1 ASN 131 HB3 0.00 0.01 -0.12 -0.04 2.79 2.64 2o1xB1 ASN 131 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 2o1xB1 ASN 131 HD22 0.00 -0.05 -0.09 -0.04 7.74 7.56 2o1xB1 ALA 132 H -0.01 0.67 -0.00 -0.55 8.40 8.51 2o1xB1 ALA 132 HA 0.00 0.05 0.40 -0.75 4.34 4.03 2o1xB1 ALA 132 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.33 2o1xB1 LEU 133 H -0.01 0.51 -0.30 -0.55 8.37 8.03 2o1xB1 LEU 133 HA -0.02 0.06 0.32 -0.75 4.35 3.96 2o1xB1 LEU 133 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 2o1xB1 LEU 133 HB3 -0.01 0.06 0.13 -0.04 1.64 1.77 2o1xB1 LEU 133 HG -0.01 -0.00 -0.34 -0.04 1.64 1.24 2o1xB1 LEU 133 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2o1xB1 LEU 133 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 2o1xB1 GLY 134 H -0.00 0.44 -0.22 -0.55 8.43 8.11 2o1xB1 GLY 134 HA2 0.00 -0.00 0.36 -0.51 4.01 3.86 2o1xB1 GLY 134 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 2o1xB1 MET 135 H 0.02 0.43 -0.36 -0.55 8.47 8.01 2o1xB1 MET 135 HA 0.06 0.03 0.45 -0.75 4.52 4.31 2o1xB1 MET 135 HB2 0.06 0.06 0.15 -0.04 2.15 2.38 2o1xB1 MET 135 HB3 0.17 0.01 0.02 -0.04 2.03 2.18 2o1xB1 MET 135 HG2 0.07 -0.00 -0.02 -0.04 2.63 2.63 2o1xB1 MET 135 HG3 0.04 0.01 -0.03 -0.04 2.56 2.53 2o1xB1 MET 135 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 2o1xB1 ALA 136 H -0.00 0.59 0.00 -0.55 8.40 8.45 2o1xB1 ALA 136 HA -0.11 0.04 0.41 -0.75 4.34 3.93 2o1xB1 ALA 136 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 2o1xB1 LEU 137 H -0.02 0.66 -0.17 -0.55 8.37 8.29 2o1xB1 LEU 137 HA -0.04 0.06 0.53 -0.75 4.35 4.15 2o1xB1 LEU 137 HB2 -0.01 0.06 0.09 -0.04 1.64 1.75 2o1xB1 LEU 137 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 2o1xB1 LEU 137 HG -0.02 0.12 -0.00 -0.04 1.64 1.70 2o1xB1 LEU 137 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2o1xB1 LEU 137 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 2o1xB1 ALA 138 H -0.00 0.49 -0.16 -0.55 8.40 8.18 2o1xB1 ALA 138 HA 0.00 -0.02 0.37 -0.75 4.34 3.95 2o1xB1 ALA 138 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 2o1xB1 ARG 139 H -0.04 0.71 -0.08 -0.55 8.46 8.50 2o1xB1 ARG 139 HA -0.04 -0.05 0.36 -0.75 4.34 3.86 2o1xB1 ARG 139 HB2 -0.38 0.09 0.07 -0.04 1.90 1.64 2o1xB1 ARG 139 HB3 -0.29 0.17 0.14 -0.04 1.80 1.78 2o1xB1 ARG 139 HG2 -0.59 -0.13 -0.24 -0.04 1.67 0.66 2o1xB1 ARG 139 HG3 -2.17 0.00 -0.09 -0.04 1.67 -0.63 2o1xB1 ARG 139 HD2 -0.31 0.10 -0.21 -0.04 3.22 2.76 2o1xB1 ARG 139 HD3 -0.48 -0.18 -0.25 -0.04 3.22 2.27 2o1xB1 ASP 140 H -0.10 0.46 -0.18 -0.55 8.40 8.03 2o1xB1 ASP 140 HA -0.09 0.08 0.39 -0.75 4.63 4.26 2o1xB1 ASP 140 HB2 -0.05 0.08 0.20 -0.04 2.71 2.90 2o1xB1 ASP 140 HB3 -0.05 -0.04 0.04 -0.04 2.70 2.60 2o1xB1 ALA 141 H -0.03 0.55 -0.09 -0.55 8.40 8.28 2o1xB1 ALA 141 HA -0.02 -0.01 0.43 -0.75 4.34 3.99 2o1xB1 ALA 141 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 2o1xB1 GLN 142 H -0.01 0.44 -0.31 -0.55 8.47 8.05 2o1xB1 GLN 142 HA 0.00 0.01 0.49 -0.75 4.36 4.11 2o1xB1 GLN 142 HB2 0.03 0.17 0.19 -0.04 2.15 2.50 2o1xB1 GLN 142 HB3 0.04 -0.10 0.04 -0.04 2.02 1.95 2o1xB1 GLN 142 HG2 0.03 -0.07 0.05 -0.04 2.40 2.37 2o1xB1 GLN 142 HG3 0.02 -0.03 0.00 -0.04 2.39 2.34 2o1xB1 GLN 142 HE21 0.04 -0.06 -0.04 -0.04 6.97 6.88 2o1xB1 GLN 142 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 2o1xB1 GLY 143 H -0.03 0.42 -0.21 -0.55 8.43 8.07 2o1xB1 GLY 143 HA2 -0.03 0.05 0.35 -0.51 4.01 3.86 2o1xB1 GLY 143 HA3 -0.01 -0.00 0.50 -0.51 4.01 3.98 2o1xB1 LYS 144 H -0.03 0.19 -0.20 -0.55 8.42 7.84 2o1xB1 LYS 144 HA 0.00 0.08 0.55 -0.75 4.32 4.20 2o1xB1 LYS 144 HB2 0.02 -0.00 0.02 -0.04 1.87 1.86 2o1xB1 LYS 144 HB3 0.17 -0.06 0.07 -0.04 1.79 1.93 2o1xB1 LYS 144 HG2 0.07 -0.01 -0.04 -0.04 1.46 1.45 2o1xB1 LYS 144 HG3 0.05 0.06 -0.15 -0.04 1.46 1.38 2o1xB1 LYS 144 HD2 0.29 -0.01 -0.02 -0.04 1.69 1.91 2o1xB1 LYS 144 HD3 0.21 -0.01 -0.02 -0.04 1.68 1.82 2o1xB1 LYS 144 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.98 2o1xB1 LYS 144 HE3 0.07 0.02 -0.01 -0.04 2.99 3.03 2o1xB1 ASP 145 H -0.01 0.24 0.12 -0.55 8.40 8.20 2o1xB1 ASP 145 HA -0.34 0.06 0.10 -0.75 4.63 3.69 2o1xB1 ASP 145 HB2 -0.15 -0.01 0.10 -0.04 2.71 2.61 2o1xB1 ASP 145 HB3 -0.10 0.17 0.03 -0.04 2.70 2.76 2o1xB1 PHE 146 H -0.48 0.44 0.11 -0.55 8.34 7.86 2o1xB1 PHE 146 HA -0.31 0.03 0.50 -0.75 4.62 4.09 2o1xB1 PHE 146 HB2 -0.09 0.00 -0.05 -0.04 3.15 2.98 2o1xB1 PHE 146 HB3 -0.09 0.07 -0.05 -0.04 3.06 2.95 2o1xB1 PHE 146 HD2 -0.04 0.06 -0.25 -0.04 7.28 7.00 2o1xB1 PHE 146 HE2 -0.02 -0.05 -0.08 -0.04 7.38 7.19 2o1xB1 PHE 146 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 2o1xB1 HIS 147 H -0.12 0.05 0.10 -0.55 8.41 7.90 2o1xB1 HIS 147 HA 0.01 0.18 0.32 -0.75 4.63 4.39 2o1xB1 HIS 147 HB2 0.03 -0.10 0.04 -0.04 3.26 3.19 2o1xB1 HIS 147 HB3 0.00 0.01 -0.00 -0.04 3.20 3.17 2o1xB1 HIS 147 HD2 -0.02 0.14 -0.09 -0.04 6.97 6.96 2o1xB1 HIS 147 HE1 0.00 0.03 -0.06 -0.04 7.75 7.67 2o1xB1 VAL 148 H 0.10 0.24 0.11 -0.55 8.24 8.14 2o1xB1 VAL 148 HA 0.09 0.24 0.90 -0.75 4.13 4.61 2o1xB1 VAL 148 HB 0.01 0.01 0.24 -0.04 2.12 2.34 2o1xB1 VAL 148 HG13 0.03 0.00 -0.01 -0.04 0.97 0.95 2o1xB1 VAL 148 HG23 0.07 0.05 -0.15 -0.04 0.95 0.88 2o1xB1 ALA 149 H -0.02 0.65 0.28 -0.55 8.40 8.77 2o1xB1 ALA 149 HA -0.06 0.48 1.15 -0.75 4.34 5.16 2o1xB1 ALA 149 HB3 -0.09 -0.02 0.02 -0.04 1.41 1.28 2o1xB1 ALA 150 H -0.08 0.70 0.43 -0.55 8.40 8.90 2o1xB1 ALA 150 HA -0.16 0.21 0.98 -0.75 4.34 4.61 2o1xB1 ALA 150 HB3 -0.06 -0.02 -0.05 -0.04 1.41 1.23 2o1xB1 VAL 151 H -0.22 0.77 0.33 -0.55 8.24 8.56 2o1xB1 VAL 151 HA -0.07 0.27 1.00 -0.75 4.13 4.58 2o1xB1 VAL 151 HB -0.08 -0.09 0.25 -0.04 2.12 2.16 2o1xB1 VAL 151 HG13 0.12 -0.02 -0.12 -0.04 0.97 0.92 2o1xB1 VAL 151 HG23 -0.22 0.03 -0.12 -0.04 0.95 0.59 2o1xB1 ILE 152 H -0.03 0.83 0.31 -0.55 8.25 8.82 2o1xB1 ILE 152 HA 0.03 0.01 1.11 -0.75 4.18 4.58 2o1xB1 ILE 152 HB -0.01 -0.05 -0.18 -0.04 1.89 1.61 2o1xB1 ILE 152 HG12 0.01 0.18 -0.24 -0.04 1.49 1.40 2o1xB1 ILE 152 HG13 0.02 -0.20 0.07 -0.04 1.21 1.06 2o1xB1 ILE 152 HG23 -0.03 0.05 -0.08 -0.04 0.93 0.83 2o1xB1 ILE 152 HD13 0.01 0.01 -0.17 -0.04 0.88 0.68 2o1xB1 GLY 153 H 0.06 0.05 0.21 -0.55 8.43 8.21 2o1xB1 GLY 153 HA2 -0.01 0.41 0.80 -0.51 4.01 4.70 2o1xB1 GLY 153 HA3 0.05 -0.02 0.47 -0.51 4.01 4.00 2o1xB1 ASP 154 H -0.09 0.48 0.30 -0.55 8.40 8.54 2o1xB1 ASP 154 HA -0.12 0.15 0.34 -0.75 4.63 4.24 2o1xB1 ASP 154 HB2 -0.18 0.10 0.03 -0.04 2.71 2.62 2o1xB1 ASP 154 HB3 -0.59 0.05 0.14 -0.04 2.70 2.26 2o1xB1 GLY 155 H 0.04 0.11 -0.20 -0.55 8.43 7.84 2o1xB1 GLY 155 HA2 0.07 0.11 0.44 -0.51 4.01 4.13 2o1xB1 GLY 155 HA3 0.04 0.02 0.32 -0.51 4.01 3.88 2o1xB1 SER 156 H 0.03 0.07 -0.08 -0.55 8.46 7.93 2o1xB1 SER 156 HA -0.01 0.05 0.49 -0.75 4.49 4.27 2o1xB1 SER 156 HB2 0.03 0.17 0.11 -0.04 3.95 4.21 2o1xB1 SER 156 HB3 0.01 -0.16 0.17 -0.04 3.93 3.90 2o1xB1 LEU 157 H 0.06 0.32 -0.49 -0.55 8.37 7.71 2o1xB1 LEU 157 HA 0.06 -0.01 0.29 -0.75 4.35 3.95 2o1xB1 LEU 157 HB2 0.09 -0.02 -0.07 -0.04 1.64 1.60 2o1xB1 LEU 157 HB3 0.21 0.12 -0.03 -0.04 1.64 1.90 2o1xB1 LEU 157 HG 0.20 0.10 -0.11 -0.04 1.64 1.79 2o1xB1 LEU 157 HD13 0.11 -0.01 -0.10 -0.04 0.93 0.89 2o1xB1 LEU 157 HD23 0.42 -0.01 -0.16 -0.04 0.89 1.10 2o1xB1 THR 158 H 0.06 0.26 -0.60 -0.55 8.28 7.45 2o1xB1 THR 158 HA 0.04 0.15 0.29 -0.75 4.39 4.12 2o1xB1 THR 158 HB 0.01 -0.21 0.01 -0.04 4.32 4.08 2o1xB1 THR 158 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 2o1xB1 GLY 159 H 0.01 0.30 -0.32 -0.55 8.43 7.88 2o1xB1 GLY 159 HA2 -0.02 0.09 0.47 -0.51 4.01 4.04 2o1xB1 GLY 159 HA3 -0.02 -0.02 0.37 -0.51 4.01 3.82 2o1xB1 GLY 160 H -0.01 0.13 0.23 -0.55 8.43 8.23 2o1xB1 GLY 160 HA2 0.00 0.18 0.39 -0.51 4.01 4.07 2o1xB1 GLY 160 HA3 -0.00 0.07 0.37 -0.51 4.01 3.93 2o1xB1 MET 161 H -0.00 0.02 -0.28 -0.55 8.47 7.66 2o1xB1 MET 161 HA 0.00 0.11 0.32 -0.75 4.52 4.19 2o1xB1 MET 161 HB2 -0.00 -0.07 0.12 -0.04 2.15 2.15 2o1xB1 MET 161 HB3 -0.00 0.17 0.06 -0.04 2.03 2.23 2o1xB1 MET 161 HG2 0.00 -0.02 0.04 -0.04 2.63 2.60 2o1xB1 MET 161 HG3 -0.00 0.02 0.05 -0.04 2.56 2.59 2o1xB1 MET 161 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 2o1xB1 ALA 162 H 0.01 0.16 -0.12 -0.55 8.40 7.90 2o1xB1 ALA 162 HA 0.01 -0.07 0.56 -0.75 4.34 4.09 2o1xB1 ALA 162 HB3 0.03 0.04 0.09 -0.04 1.41 1.52 2o1xB1 LEU 163 H 0.02 0.45 -0.15 -0.55 8.37 8.15 2o1xB1 LEU 163 HA 0.07 0.05 0.27 -0.75 4.35 3.98 2o1xB1 LEU 163 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 2o1xB1 LEU 163 HB3 0.03 0.02 -0.02 -0.04 1.64 1.63 2o1xB1 LEU 163 HG 0.05 0.19 -0.00 -0.04 1.64 1.83 2o1xB1 LEU 163 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.84 2o1xB1 LEU 163 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 2o1xB1 ALA 164 H 0.01 0.67 0.00 -0.55 8.40 8.54 2o1xB1 ALA 164 HA 0.01 0.10 0.54 -0.75 4.34 4.23 2o1xB1 ALA 164 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 2o1xB1 ALA 165 H 0.01 0.34 -0.33 -0.55 8.40 7.87 2o1xB1 ALA 165 HA 0.00 0.02 0.32 -0.75 4.34 3.92 2o1xB1 ALA 165 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 2o1xB1 LEU 166 H 0.01 0.56 -0.07 -0.55 8.37 8.32 2o1xB1 LEU 166 HA -0.01 -0.04 0.37 -0.75 4.35 3.91 2o1xB1 LEU 166 HB2 0.06 0.17 0.06 -0.04 1.64 1.89 2o1xB1 LEU 166 HB3 0.04 0.02 -0.07 -0.04 1.64 1.58 2o1xB1 LEU 166 HG 0.01 0.08 0.02 -0.04 1.64 1.72 2o1xB1 LEU 166 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.94 2o1xB1 LEU 166 HD23 -0.11 -0.03 -0.06 -0.04 0.89 0.65 2o1xB1 ASN 167 H 0.02 0.33 -0.37 -0.55 8.53 7.96 2o1xB1 ASN 167 HA 0.02 0.08 0.48 -0.75 4.76 4.60 2o1xB1 ASN 167 HB2 0.03 0.02 0.14 -0.04 2.88 3.02 2o1xB1 ASN 167 HB3 0.01 0.15 0.18 -0.04 2.79 3.09 2o1xB1 ASN 167 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.94 2o1xB1 ASN 167 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 2o1xB1 THR 168 H 0.00 0.40 -0.08 -0.55 8.28 8.06 2o1xB1 THR 168 HA -0.00 0.06 0.68 -0.75 4.39 4.38 2o1xB1 THR 168 HB -0.00 0.06 0.17 -0.04 4.32 4.51 2o1xB1 THR 168 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.10 2o1xB1 ILE 169 H -0.00 0.73 0.04 -0.55 8.25 8.47 2o1xB1 ILE 169 HA -0.01 -0.04 0.35 -0.75 4.18 3.72 2o1xB1 ILE 169 HB -0.02 0.01 0.13 -0.04 1.89 1.98 2o1xB1 ILE 169 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.35 2o1xB1 ILE 169 HG13 -0.01 -0.01 -0.06 -0.04 1.21 1.08 2o1xB1 ILE 169 HG23 -0.03 0.00 -0.20 -0.04 0.93 0.66 2o1xB1 ILE 169 HD13 -0.02 -0.02 -0.27 -0.04 0.88 0.53 2o1xB1 GLY 170 H 0.00 0.80 -0.02 -0.55 8.43 8.66 2o1xB1 GLY 170 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.85 2o1xB1 GLY 170 HA3 0.01 0.55 0.36 -0.51 4.01 4.41 2o1xB1 ASP 171 H 0.00 0.27 -0.31 -0.55 8.40 7.82 2o1xB1 ASP 171 HA 0.00 0.01 0.47 -0.75 4.63 4.35 2o1xB1 ASP 171 HB2 0.00 0.12 0.21 -0.04 2.71 3.00 2o1xB1 ASP 171 HB3 -0.00 0.04 0.19 -0.04 2.70 2.89 2o1xB1 MET 172 H -0.01 0.53 -0.02 -0.55 8.47 8.43 2o1xB1 MET 172 HA -0.01 -0.01 0.39 -0.75 4.52 4.14 2o1xB1 MET 172 HB2 -0.01 0.03 0.05 -0.04 2.15 2.17 2o1xB1 MET 172 HB3 -0.02 -0.06 0.01 -0.04 2.03 1.92 2o1xB1 MET 172 HG2 -0.01 0.22 0.03 -0.04 2.63 2.83 2o1xB1 MET 172 HG3 -0.01 -0.10 -0.03 -0.04 2.56 2.38 2o1xB1 MET 172 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 2o1xB1 GLY 173 H -0.01 0.36 -0.41 -0.55 8.43 7.82 2o1xB1 GLY 173 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 2o1xB1 GLY 173 HA3 -0.01 0.02 0.38 -0.51 4.01 3.89 2o1xB1 ARG 174 H -0.02 0.08 -0.10 -0.55 8.46 7.86 2o1xB1 ARG 174 HA -0.03 0.18 0.75 -0.75 4.34 4.48 2o1xB1 ARG 174 HB2 -0.03 -0.08 -0.10 -0.04 1.90 1.65 2o1xB1 ARG 174 HB3 -0.05 0.04 -0.01 -0.04 1.80 1.74 2o1xB1 ARG 174 HG2 -0.03 -0.02 -0.27 -0.04 1.67 1.32 2o1xB1 ARG 174 HG3 -0.04 -0.05 -0.14 -0.04 1.67 1.40 2o1xB1 ARG 174 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.09 2o1xB1 ARG 174 HD3 -0.03 0.10 -0.12 -0.04 3.22 3.13 2o1xB1 LYS 175 H -0.05 0.12 0.12 -0.55 8.42 8.07 2o1xB1 LYS 175 HA -0.02 0.31 0.45 -0.75 4.32 4.31 2o1xB1 LYS 175 HB2 -0.05 -0.06 0.19 -0.04 1.87 1.90 2o1xB1 LYS 175 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.67 2o1xB1 LYS 175 HG2 0.00 0.30 0.00 -0.04 1.46 1.72 2o1xB1 LYS 175 HG3 -0.02 -0.19 0.10 -0.04 1.46 1.32 2o1xB1 LYS 175 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 2o1xB1 LYS 175 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.58 2o1xB1 LYS 175 HE2 -0.05 -0.05 0.08 -0.04 2.99 2.93 2o1xB1 LYS 175 HE3 -0.07 -0.02 0.04 -0.04 2.99 2.89 2o1xB1 MET 176 H -0.02 0.48 0.12 -0.55 8.47 8.50 2o1xB1 MET 176 HA -0.02 0.09 0.77 -0.75 4.52 4.60 2o1xB1 MET 176 HB2 -0.03 0.05 -0.13 -0.04 2.15 2.00 2o1xB1 MET 176 HB3 -0.04 -0.11 -0.19 -0.04 2.03 1.65 2o1xB1 MET 176 HG2 -0.03 0.08 -0.08 -0.04 2.63 2.56 2o1xB1 MET 176 HG3 -0.03 0.03 -0.64 -0.04 2.56 1.87 2o1xB1 MET 176 HE3 -0.03 -0.02 -0.20 -0.04 2.10 1.80 2o1xB1 LEU 177 H -0.02 0.82 0.41 -0.55 8.37 9.03 2o1xB1 LEU 177 HA -0.05 0.25 1.11 -0.75 4.35 4.90 2o1xB1 LEU 177 HB2 -0.06 0.09 -0.01 -0.04 1.64 1.63 2o1xB1 LEU 177 HB3 -0.05 -0.12 0.18 -0.04 1.64 1.60 2o1xB1 LEU 177 HG -0.06 -0.08 -0.18 -0.04 1.64 1.27 2o1xB1 LEU 177 HD13 -0.07 0.04 -0.09 -0.04 0.93 0.77 2o1xB1 LEU 177 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.66 2o1xB1 ILE 178 H -0.07 0.87 0.32 -0.55 8.25 8.82 2o1xB1 ILE 178 HA -0.07 0.09 1.04 -0.75 4.18 4.48 2o1xB1 ILE 178 HB -0.11 0.08 0.20 -0.04 1.89 2.02 2o1xB1 ILE 178 HG12 -0.06 -0.08 -0.12 -0.04 1.49 1.19 2o1xB1 ILE 178 HG13 -0.06 0.02 -0.37 -0.04 1.21 0.76 2o1xB1 ILE 178 HG23 -0.09 -0.05 -0.20 -0.04 0.93 0.55 2o1xB1 ILE 178 HD13 -0.08 0.01 -0.15 -0.04 0.88 0.61 2o1xB1 VAL 179 H -0.07 0.68 0.30 -0.55 8.24 8.59 2o1xB1 VAL 179 HA -0.05 0.25 0.88 -0.75 4.13 4.46 2o1xB1 VAL 179 HB -0.05 -0.09 0.22 -0.04 2.12 2.16 2o1xB1 VAL 179 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 2o1xB1 VAL 179 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.80 2o1xB1 LEU 180 H -0.04 0.65 0.28 -0.55 8.37 8.71 2o1xB1 LEU 180 HA -0.06 0.21 0.99 -0.75 4.35 4.74 2o1xB1 LEU 180 HB2 -0.09 0.04 0.00 -0.04 1.64 1.55 2o1xB1 LEU 180 HB3 -0.09 -0.02 0.18 -0.04 1.64 1.67 2o1xB1 LEU 180 HG -0.26 -0.07 -0.33 -0.04 1.64 0.93 2o1xB1 LEU 180 HD13 -0.11 0.06 -0.17 -0.04 0.93 0.67 2o1xB1 LEU 180 HD23 -0.40 0.00 -0.06 -0.04 0.89 0.39 2o1xB1 ASN 181 H -0.04 0.66 0.20 -0.55 8.53 8.81 2o1xB1 ASN 181 HA -0.02 0.18 0.70 -0.75 4.76 4.87 2o1xB1 ASN 181 HB2 0.01 0.05 -0.06 -0.04 2.88 2.84 2o1xB1 ASN 181 HB3 0.01 -0.16 0.00 -0.04 2.79 2.60 2o1xB1 ASN 181 HD21 0.02 0.07 -0.11 -0.04 7.03 6.97 2o1xB1 ASN 181 HD22 0.04 -0.05 -0.05 -0.04 7.74 7.63 2o1xB1 ASP 182 H -0.02 0.80 0.34 -0.55 8.40 8.97 2o1xB1 ASP 182 HA -0.20 -0.17 0.76 -0.75 4.63 4.26 2o1xB1 ASP 182 HB2 -0.31 0.01 -0.04 -0.04 2.71 2.34 2o1xB1 ASP 182 HB3 0.08 0.19 0.22 -0.04 2.70 3.15 2o1xB1 ASN 183 H -0.04 0.01 0.36 -0.55 8.53 8.32 2o1xB1 ASN 183 HA 0.03 0.48 0.86 -0.75 4.76 5.38 2o1xB1 ASN 183 HB2 0.04 -0.01 0.27 -0.04 2.88 3.14 2o1xB1 ASN 183 HB3 0.07 0.02 0.07 -0.04 2.79 2.90 2o1xB1 ASN 183 HD21 0.06 0.02 -0.02 -0.04 7.03 7.04 2o1xB1 ASN 183 HD22 0.08 0.05 0.06 -0.04 7.74 7.89 2o1xB1 GLU 184 H 0.04 0.02 0.06 -0.55 8.60 8.17 2o1xB1 GLU 184 HA 0.18 -0.02 0.24 -0.75 4.29 3.95 2o1xB1 GLU 184 HB2 0.11 0.07 0.26 -0.04 2.09 2.48 2o1xB1 GLU 184 HB3 0.17 0.02 0.12 -0.04 1.99 2.27 2o1xB1 GLU 184 HG2 0.11 -0.13 -0.33 -0.04 2.34 1.95 2o1xB1 GLU 184 HG3 0.09 0.20 -0.04 -0.04 2.34 2.55 2o1xB1 MET 185 H 0.07 0.00 -0.19 -0.55 8.47 7.81 2o1xB1 MET 185 HA 0.08 0.03 0.90 -0.75 4.52 4.78 2o1xB1 MET 185 HB2 0.09 -0.08 0.05 -0.04 2.15 2.17 2o1xB1 MET 185 HB3 0.09 0.14 -0.05 -0.04 2.03 2.17 2o1xB1 MET 185 HG2 0.08 0.13 -0.37 -0.04 2.63 2.43 2o1xB1 MET 185 HG3 0.09 0.03 -0.03 -0.04 2.56 2.61 2o1xB1 MET 185 HE3 0.07 0.04 -0.02 -0.04 2.10 2.16 2o1xB1 SER 186 H 0.05 0.02 -0.03 -0.55 8.46 7.95 2o1xB1 SER 186 HA 0.04 0.09 0.71 -0.75 4.49 4.57 2o1xB1 SER 186 HB2 0.03 0.03 -0.10 -0.04 3.95 3.88 2o1xB1 SER 186 HB3 -0.00 -0.06 0.01 -0.04 3.93 3.83 2o1xB1 ILE 187 H -0.07 0.13 0.08 -0.55 8.25 7.84 2o1xB1 ILE 187 HA -0.28 0.29 0.83 -0.75 4.18 4.26 2o1xB1 ILE 187 HB -0.14 -0.08 0.24 -0.04 1.89 1.88 2o1xB1 ILE 187 HG12 -0.66 0.06 0.01 -0.04 1.49 0.86 2o1xB1 ILE 187 HG13 -0.20 -0.04 0.04 -0.04 1.21 0.97 2o1xB1 ILE 187 HG23 -0.26 0.02 -0.00 -0.04 0.93 0.65 2o1xB1 ILE 187 HD13 -0.17 0.01 0.02 -0.04 0.88 0.71 2o1xB1 SER 188 H -0.03 0.11 0.09 -0.55 8.46 8.09 2o1xB1 SER 188 HA 0.03 0.21 0.50 -0.75 4.49 4.48 2o1xB1 SER 188 HB2 0.06 0.17 0.20 -0.04 3.95 4.34 2o1xB1 SER 188 HB3 0.04 -0.13 0.09 -0.04 3.93 3.90 2o1xB1 GLU 189 H 0.03 0.07 -0.97 -0.55 8.60 7.19 2o1xB1 GLU 189 HA 0.06 -0.25 0.46 -0.75 4.29 3.81 2o1xB1 GLU 189 HB2 0.07 0.03 0.02 -0.04 2.09 2.17 2o1xB1 GLU 189 HB3 0.06 0.07 -0.42 -0.04 1.99 1.66 2o1xB1 GLU 189 HG2 0.07 0.15 -0.38 -0.04 2.34 2.13 2o1xB1 GLU 189 HG3 0.07 0.07 0.01 -0.04 2.34 2.46 2o1xB1 ASN 190 H 0.08 0.12 -0.14 -0.55 8.53 8.05 2o1xB1 ASN 190 HA 0.06 -0.11 0.05 -0.75 4.76 4.01 2o1xB1 ASN 190 HB2 0.13 -0.18 -0.41 -0.04 2.88 2.38 2o1xB1 ASN 190 HB3 0.15 0.13 -0.20 -0.04 2.79 2.83 2o1xB1 ASN 190 HD21 0.27 0.31 -0.26 -0.04 7.03 7.31 2o1xB1 ASN 190 HD22 0.40 -0.11 -0.24 -0.04 7.74 7.76 2o1xB1 VAL 191 H 0.05 0.10 0.16 -0.55 8.24 8.01 2o1xB1 VAL 191 HA 0.03 0.21 0.76 -0.75 4.13 4.38 2o1xB1 VAL 191 HB 0.02 0.09 0.10 -0.04 2.12 2.28 2o1xB1 VAL 191 HG13 0.05 0.06 0.03 -0.04 0.97 1.07 2o1xB1 VAL 191 HG23 0.02 -0.04 -0.11 -0.04 0.95 0.78 2o1xB1 GLY 192 H -0.01 0.14 0.15 -0.55 8.43 8.16 2o1xB1 GLY 192 HA2 -0.02 0.12 0.15 -0.51 4.01 3.74 2o1xB1 GLY 192 HA3 -0.03 0.15 0.43 -0.51 4.01 4.05 2o1xB1 ALA 193 H -0.05 0.02 0.09 -0.55 8.40 7.91 2o1xB1 ALA 193 HA -0.08 0.03 0.27 -0.75 4.34 3.81 2o1xB1 ALA 193 HB3 -0.07 0.10 0.16 -0.04 1.41 1.55 2o1xB1 MET 194 H -0.17 -0.02 -0.13 -0.55 8.47 7.60 2o1xB1 MET 194 HA -0.36 -0.07 0.01 -0.75 4.52 3.34 2o1xB1 MET 194 HB2 -0.57 0.31 0.18 -0.04 2.15 2.03 2o1xB1 MET 194 HB3 -1.83 -0.14 0.00 -0.04 2.03 0.02 2o1xB1 MET 194 HG2 -0.14 -0.06 -0.02 -0.04 2.63 2.37 2o1xB1 MET 194 HG3 -0.09 0.02 -0.04 -0.04 2.56 2.41 2o1xB1 MET 194 HE3 0.06 0.03 -0.14 -0.04 2.10 2.02 2o1xB1 ASN 195 H -0.17 0.08 -0.42 -0.55 8.53 7.47 2o1xB1 ASN 195 HA -0.08 0.10 0.32 -0.75 4.76 4.35 2o1xB1 ASN 195 HB2 0.25 -0.12 -0.28 -0.04 2.88 2.68 2o1xB1 ASN 195 HB3 0.10 0.08 -0.24 -0.04 2.79 2.69 2o1xB1 ASN 195 HD21 0.04 0.12 0.11 -0.04 7.03 7.26 2o1xB1 ASN 195 HD22 -0.04 0.15 0.06 -0.04 7.74 7.87 2o1xB1 LYS 196 H -0.33 -0.10 -0.13 -0.55 8.42 7.30 2o1xB1 LYS 196 HA -0.30 0.13 0.06 -0.75 4.32 3.45 2o1xB1 LYS 196 HB2 -0.68 -0.14 0.05 -0.04 1.87 1.07 2o1xB1 LYS 196 HB3 -1.11 -0.13 -0.11 -0.04 1.79 0.40 2o1xB1 LYS 196 HG2 -0.33 0.02 0.09 -0.04 1.46 1.20 2o1xB1 LYS 196 HG3 -0.22 0.35 0.32 -0.04 1.46 1.87 2o1xB1 LYS 196 HD2 -0.20 -0.11 -0.01 -0.04 1.69 1.32 2o1xB1 LYS 196 HD3 -0.66 0.06 -0.10 -0.04 1.68 0.93 2o1xB1 LYS 196 HE2 -0.04 -0.11 0.02 -0.04 2.99 2.82 2o1xB1 LYS 196 HE3 -0.13 0.03 0.06 -0.04 2.99 2.91 2o1xB1 PHE 197 H 0.29 -0.04 0.04 -0.55 8.34 8.07 2o1xB1 PHE 197 HA 0.03 0.03 0.55 -0.75 4.62 4.47 2o1xB1 PHE 197 HB2 0.21 0.00 -0.01 -0.04 3.15 3.32 2o1xB1 PHE 197 HB3 -0.15 0.00 0.07 -0.04 3.06 2.94 2o1xB1 PHE 197 HD2 0.05 0.05 -0.12 -0.04 7.28 7.21 2o1xB1 PHE 197 HE2 0.03 0.03 -0.09 -0.04 7.38 7.31 2o1xB1 PHE 197 HZ 0.03 -0.02 -0.10 -0.04 7.32 7.18 2o1xB1 MET 198 H 0.18 0.08 0.13 -0.55 8.47 8.31 2o1xB1 MET 198 HA 0.03 0.01 0.29 -0.75 4.52 4.10 2o1xB1 MET 198 HB2 0.00 -0.08 0.11 -0.04 2.15 2.14 2o1xB1 MET 198 HB3 -0.22 0.33 0.52 -0.04 2.03 2.62 2o1xB1 MET 198 HG2 -0.08 0.07 0.17 -0.04 2.63 2.75 2o1xB1 MET 198 HG3 -0.04 -0.02 0.04 -0.04 2.56 2.50 2o1xB1 MET 198 HE3 -0.08 0.05 -0.12 -0.04 2.10 1.90 2o1xB1 ARG 199 H -0.03 -0.05 0.03 -0.55 8.46 7.86 2o1xB1 ARG 199 HA -0.11 0.07 0.16 -0.75 4.34 3.71 2o1xB1 ARG 199 HB2 -0.03 0.06 -0.18 -0.04 1.90 1.70 2o1xB1 ARG 199 HB3 -0.04 0.05 -0.04 -0.04 1.80 1.72 2o1xB1 ARG 199 HG2 0.01 0.05 -0.01 -0.04 1.67 1.69 2o1xB1 ARG 199 HG3 0.01 -0.21 -0.10 -0.04 1.67 1.33 2o1xB1 ARG 199 HD2 -0.00 0.04 -0.10 -0.04 3.22 3.12 2o1xB1 ARG 199 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 2o1xB1 ALA 243 HA 0.01 -0.11 0.24 -0.75 4.34 3.72 2o1xB1 ALA 243 HB3 -0.00 -0.00 0.17 -0.04 1.41 1.54 2o1xB1 SER 244 H 0.01 -0.23 0.11 -0.55 8.46 7.80 2o1xB1 SER 244 HA 0.02 0.04 0.24 -0.75 4.49 4.03 2o1xB1 SER 244 HB2 0.05 -0.06 0.19 -0.04 3.95 4.10 2o1xB1 SER 244 HB3 0.03 0.29 0.29 -0.04 3.93 4.50 2o1xB1 VAL 245 H 0.01 -0.13 0.11 -0.55 8.24 7.68 2o1xB1 VAL 245 HA 0.06 0.07 0.26 -0.75 4.13 3.77 2o1xB1 VAL 245 HB 0.01 0.05 0.04 -0.04 2.12 2.18 2o1xB1 VAL 245 HG13 0.06 0.01 0.05 -0.04 0.97 1.05 2o1xB1 VAL 245 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 2o1xB1 ASN 246 H 0.02 0.15 0.19 -0.55 8.53 8.34 2o1xB1 ASN 246 HA -0.48 0.05 0.47 -0.75 4.76 4.03 2o1xB1 ASN 246 HB2 0.06 0.05 0.08 -0.04 2.88 3.03 2o1xB1 ASN 246 HB3 -0.01 0.04 0.00 -0.04 2.79 2.79 2o1xB1 ASN 246 HD21 0.13 0.34 -0.03 -0.04 7.03 7.44 2o1xB1 ASN 246 HD22 0.10 0.01 0.03 -0.04 7.74 7.83 2o1xB1 PRO 247 HA -0.25 0.22 0.51 -0.51 4.44 4.41 2o1xB1 PRO 247 HB2 -0.77 -0.08 -0.21 -0.04 2.28 1.17 2o1xB1 PRO 247 HB3 -0.33 0.26 0.03 -0.04 2.02 1.94 2o1xB1 PRO 247 HG2 -0.27 -0.08 -0.10 -0.04 2.03 1.54 2o1xB1 PRO 247 HG3 -0.25 0.07 -0.03 -0.04 2.03 1.78 2o1xB1 PRO 247 HD2 -0.90 0.05 0.10 -0.04 3.68 2.90 2o1xB1 PRO 247 HD3 -1.07 0.13 0.15 -0.04 3.65 2.82 2o1xB1 PHE 248 H -0.06 0.04 -0.38 -0.55 8.34 7.40 2o1xB1 PHE 248 HA -0.04 0.26 0.73 -0.75 4.62 4.81 2o1xB1 PHE 248 HB2 0.02 0.07 -0.09 -0.04 3.15 3.12 2o1xB1 PHE 248 HB3 0.02 -0.00 0.03 -0.04 3.06 3.06 2o1xB1 PHE 248 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.19 2o1xB1 PHE 248 HE2 0.12 -0.00 -0.11 -0.04 7.38 7.34 2o1xB1 PHE 248 HZ 0.09 -0.11 -0.12 -0.04 7.32 7.14 2o1xB1 ALA 249 H -0.00 0.36 -0.28 -0.55 8.40 7.93 2o1xB1 ALA 249 HA 0.07 0.07 0.24 -0.75 4.34 3.97 2o1xB1 ALA 249 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2o1xB1 ALA 250 H 0.01 0.13 -0.49 -0.55 8.40 7.51 2o1xB1 ALA 250 HA 0.02 0.10 0.34 -0.75 4.34 4.04 2o1xB1 ALA 250 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2o1xB1 MET 251 H 0.08 0.63 -0.47 -0.55 8.47 8.16 2o1xB1 MET 251 HA 0.04 0.19 0.84 -0.75 4.52 4.84 2o1xB1 MET 251 HB2 0.12 -0.01 -0.05 -0.04 2.15 2.16 2o1xB1 MET 251 HB3 0.07 -0.01 -0.08 -0.04 2.03 1.97 2o1xB1 MET 251 HG2 0.11 -0.08 -0.24 -0.04 2.63 2.37 2o1xB1 MET 251 HG3 0.26 -0.08 -0.06 -0.04 2.56 2.64 2o1xB1 MET 251 HE3 0.13 0.01 -0.00 -0.04 2.10 2.20 2o1xB1 GLY 252 H 0.05 0.48 -0.07 -0.55 8.43 8.34 2o1xB1 GLY 252 HA2 0.03 0.02 0.30 -0.51 4.01 3.85 2o1xB1 GLY 252 HA3 0.02 0.09 0.36 -0.51 4.01 3.97 2o1xB1 VAL 253 H 0.07 0.07 -0.25 -0.55 8.24 7.58 2o1xB1 VAL 253 HA 0.01 0.29 0.85 -0.75 4.13 4.53 2o1xB1 VAL 253 HB 0.01 -0.13 -0.13 -0.04 2.12 1.82 2o1xB1 VAL 253 HG13 -0.06 0.03 -0.28 -0.04 0.97 0.62 2o1xB1 VAL 253 HG23 -0.00 0.01 -0.29 -0.04 0.95 0.62 2o1xB1 ARG 254 H 0.02 0.55 0.18 -0.55 8.46 8.66 2o1xB1 ARG 254 HA 0.08 0.01 0.48 -0.75 4.34 4.15 2o1xB1 ARG 254 HB2 0.02 0.11 0.11 -0.04 1.90 2.10 2o1xB1 ARG 254 HB3 0.01 0.06 0.18 -0.04 1.80 2.00 2o1xB1 ARG 254 HG2 0.03 -0.09 -0.16 -0.04 1.67 1.41 2o1xB1 ARG 254 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 2o1xB1 ARG 254 HD2 -0.01 0.03 -0.09 -0.04 3.22 3.10 2o1xB1 ARG 254 HD3 -0.00 -0.07 -0.07 -0.04 3.22 3.04 2o1xB1 TYR 255 H 0.16 0.19 0.18 -0.55 8.29 8.27 2o1xB1 TYR 255 HA 0.04 0.21 1.11 -0.75 4.56 5.17 2o1xB1 TYR 255 HB2 0.16 0.04 -0.12 -0.04 3.06 3.09 2o1xB1 TYR 255 HB3 0.11 -0.05 0.16 -0.04 2.98 3.16 2o1xB1 TYR 255 HD2 0.19 -0.02 -0.04 -0.04 7.15 7.23 2o1xB1 TYR 255 HE2 0.28 0.06 -0.10 -0.04 6.85 7.05 2o1xB1 VAL 256 H -0.35 0.78 0.40 -0.55 8.24 8.51 2o1xB1 VAL 256 HA -0.13 0.19 0.99 -0.75 4.13 4.42 2o1xB1 VAL 256 HB -0.12 -0.06 0.12 -0.04 2.12 2.03 2o1xB1 VAL 256 HG13 -0.03 -0.00 -0.05 -0.04 0.97 0.84 2o1xB1 VAL 256 HG23 -0.04 0.02 -0.18 -0.04 0.95 0.71 2o1xB1 GLY 257 H -0.11 0.19 0.16 -0.55 8.43 8.13 2o1xB1 GLY 257 HA2 -0.09 0.09 -0.02 -0.51 4.01 3.48 2o1xB1 GLY 257 HA3 -0.19 0.15 0.86 -0.51 4.01 4.32 2o1xB1 PRO 258 HA -0.35 0.33 0.54 -0.51 4.44 4.45 2o1xB1 PRO 258 HB2 -0.25 0.00 -0.06 -0.04 2.28 1.94 2o1xB1 PRO 258 HB3 -0.83 -0.04 0.05 -0.04 2.02 1.17 2o1xB1 PRO 258 HG2 -0.06 0.03 0.10 -0.04 2.03 2.05 2o1xB1 PRO 258 HG3 -0.06 0.00 0.09 -0.04 2.03 2.02 2o1xB1 PRO 258 HD2 0.08 0.19 0.46 -0.04 3.68 4.37 2o1xB1 PRO 258 HD3 0.15 0.03 0.18 -0.04 3.65 3.98 2o1xB1 VAL 259 H -0.14 0.63 0.43 -0.55 8.24 8.61 2o1xB1 VAL 259 HA -0.06 0.24 0.86 -0.75 4.13 4.42 2o1xB1 VAL 259 HB -0.03 -0.05 0.10 -0.04 2.12 2.09 2o1xB1 VAL 259 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 2o1xB1 VAL 259 HG23 -0.04 0.03 -0.18 -0.04 0.95 0.72 2o1xB1 ASP 260 H -0.05 0.18 0.14 -0.55 8.40 8.13 2o1xB1 ASP 260 HA -0.07 0.13 0.58 -0.75 4.63 4.52 2o1xB1 ASP 260 HB2 -0.03 0.11 0.14 -0.04 2.71 2.88 2o1xB1 ASP 260 HB3 -0.03 0.01 0.24 -0.04 2.70 2.87 2o1xB1 GLY 261 H -0.17 0.78 0.40 -0.55 8.43 8.89 2o1xB1 GLY 261 HA2 -0.10 0.08 0.20 -0.51 4.01 3.68 2o1xB1 GLY 261 HA3 -0.23 0.05 0.20 -0.51 4.01 3.52 2o1xB1 HIS 262 H -0.05 0.05 -0.45 -0.55 8.41 7.42 2o1xB1 HIS 262 HA -0.00 0.18 0.92 -0.75 4.63 4.97 2o1xB1 HIS 262 HB2 -0.01 0.01 0.01 -0.04 3.26 3.23 2o1xB1 HIS 262 HB3 -0.01 0.03 0.12 -0.04 3.20 3.29 2o1xB1 HIS 262 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.97 2o1xB1 HIS 262 HE1 -0.00 0.26 0.18 -0.04 7.75 8.14 2o1xB1 ASN 263 H 0.01 0.23 -0.10 -0.55 8.53 8.13 2o1xB1 ASN 263 HA 0.02 0.16 0.78 -0.75 4.76 4.96 2o1xB1 ASN 263 HB2 -0.00 0.05 0.09 -0.04 2.88 2.98 2o1xB1 ASN 263 HB3 -0.01 0.12 0.22 -0.04 2.79 3.08 2o1xB1 ASN 263 HD21 -0.06 0.05 0.04 -0.04 7.03 7.02 2o1xB1 ASN 263 HD22 -0.04 0.08 0.07 -0.04 7.74 7.81 2o1xB1 VAL 264 H 0.02 0.36 -0.00 -0.55 8.24 8.07 2o1xB1 VAL 264 HA 0.02 0.10 0.15 -0.75 4.13 3.64 2o1xB1 VAL 264 HB 0.02 0.03 0.05 -0.04 2.12 2.17 2o1xB1 VAL 264 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 2o1xB1 VAL 264 HG23 -0.00 0.08 -0.02 -0.04 0.95 0.97 2o1xB1 GLN 265 H -0.02 0.08 -0.21 -0.55 8.47 7.77 2o1xB1 GLN 265 HA -0.03 0.14 0.44 -0.75 4.36 4.16 2o1xB1 GLN 265 HB2 -0.03 -0.04 0.08 -0.04 2.15 2.11 2o1xB1 GLN 265 HB3 -0.02 0.07 -0.07 -0.04 2.02 1.95 2o1xB1 GLN 265 HG2 -0.05 -0.01 -0.07 -0.04 2.40 2.23 2o1xB1 GLN 265 HG3 -0.05 0.00 -0.04 -0.04 2.39 2.26 2o1xB1 GLN 265 HE21 -0.03 0.05 -0.00 -0.04 6.97 6.95 2o1xB1 GLN 265 HE22 -0.03 -0.08 0.01 -0.04 7.69 7.55 2o1xB1 GLU 266 H -0.02 0.08 -0.10 -0.55 8.60 8.02 2o1xB1 GLU 266 HA -0.02 0.08 0.50 -0.75 4.29 4.10 2o1xB1 GLU 266 HB2 -0.07 -0.03 0.13 -0.04 2.09 2.07 2o1xB1 GLU 266 HB3 -0.02 0.10 0.11 -0.04 1.99 2.15 2o1xB1 GLU 266 HG2 -0.03 -0.00 0.07 -0.04 2.34 2.34 2o1xB1 GLU 266 HG3 -0.13 0.03 0.06 -0.04 2.34 2.25 2o1xB1 LEU 267 H 0.03 0.33 -0.49 -0.55 8.37 7.69 2o1xB1 LEU 267 HA 0.06 0.03 0.36 -0.75 4.35 4.05 2o1xB1 LEU 267 HB2 0.03 0.08 -0.00 -0.04 1.64 1.71 2o1xB1 LEU 267 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.51 2o1xB1 LEU 267 HG 0.01 0.09 -0.18 -0.04 1.64 1.52 2o1xB1 LEU 267 HD13 0.01 -0.05 -0.50 -0.04 0.93 0.35 2o1xB1 LEU 267 HD23 -0.00 -0.02 -0.16 -0.04 0.89 0.68 2o1xB1 VAL 268 H 0.06 0.41 -0.09 -0.55 8.24 8.08 2o1xB1 VAL 268 HA 0.08 0.08 0.49 -0.75 4.13 4.02 2o1xB1 VAL 268 HB 0.05 0.05 0.22 -0.04 2.12 2.40 2o1xB1 VAL 268 HG13 0.12 0.01 -0.13 -0.04 0.97 0.93 2o1xB1 VAL 268 HG23 -0.07 0.05 0.05 -0.04 0.95 0.94 2o1xB1 TRP 269 H 0.27 0.44 -0.06 -0.55 7.97 8.07 2o1xB1 TRP 269 HA 0.00 0.04 0.30 -0.75 4.62 4.20 2o1xB1 TRP 269 HB2 -0.01 0.03 0.15 -0.04 3.23 3.35 2o1xB1 TRP 269 HB3 -0.02 0.09 0.14 -0.04 3.23 3.41 2o1xB1 TRP 269 HD1 -0.00 -0.02 0.01 -0.04 7.22 7.17 2o1xB1 TRP 269 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.15 2o1xB1 TRP 269 HE3 -0.02 0.03 -0.17 -0.04 7.59 7.39 2o1xB1 TRP 269 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.38 2o1xB1 TRP 269 HZ3 -0.02 -0.01 -0.05 -0.04 7.13 7.02 2o1xB1 TRP 269 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.13 2o1xB1 LEU 270 H 0.33 0.44 -0.26 -0.55 8.37 8.34 2o1xB1 LEU 270 HA 0.07 0.03 0.38 -0.75 4.35 4.07 2o1xB1 LEU 270 HB2 0.12 0.08 0.11 -0.04 1.64 1.91 2o1xB1 LEU 270 HB3 0.06 -0.04 -0.07 -0.04 1.64 1.55 2o1xB1 LEU 270 HG 0.43 0.03 0.04 -0.04 1.64 2.10 2o1xB1 LEU 270 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.86 2o1xB1 LEU 270 HD23 0.20 -0.00 -0.02 -0.04 0.89 1.03 2o1xB1 LEU 271 H 0.03 0.52 -0.15 -0.55 8.37 8.22 2o1xB1 LEU 271 HA -0.06 -0.05 0.28 -0.75 4.35 3.77 2o1xB1 LEU 271 HB2 0.01 0.15 0.17 -0.04 1.64 1.92 2o1xB1 LEU 271 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.47 2o1xB1 LEU 271 HG 0.01 0.22 0.05 -0.04 1.64 1.88 2o1xB1 LEU 271 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.67 2o1xB1 LEU 271 HD23 -0.03 -0.04 -0.07 -0.04 0.89 0.71 2o1xB1 GLU 272 H -0.06 0.64 -0.17 -0.55 8.60 8.47 2o1xB1 GLU 272 HA -0.10 0.02 0.33 -0.75 4.29 3.79 2o1xB1 GLU 272 HB2 -0.20 0.15 0.08 -0.04 2.09 2.08 2o1xB1 GLU 272 HB3 -0.13 -0.04 -0.03 -0.04 1.99 1.75 2o1xB1 GLU 272 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 2o1xB1 GLU 272 HG3 0.01 0.14 -0.04 -0.04 2.34 2.41 2o1xB1 ARG 273 H -0.25 0.38 -0.29 -0.55 8.46 7.74 2o1xB1 ARG 273 HA -0.21 0.08 0.59 -0.75 4.34 4.05 2o1xB1 ARG 273 HB2 -0.42 0.10 0.15 -0.04 1.90 1.69 2o1xB1 ARG 273 HB3 -0.28 -0.05 -0.00 -0.04 1.80 1.43 2o1xB1 ARG 273 HG2 -0.41 -0.04 0.00 -0.04 1.67 1.18 2o1xB1 ARG 273 HG3 -0.44 -0.02 -0.09 -0.04 1.67 1.08 2o1xB1 ARG 273 HD2 -1.52 0.27 -0.02 -0.04 3.22 1.91 2o1xB1 ARG 273 HD3 -1.55 -0.07 -0.04 -0.04 3.22 1.52 2o1xB1 LEU 274 H -0.13 0.55 0.02 -0.55 8.37 8.26 2o1xB1 LEU 274 HA -0.08 0.05 0.39 -0.75 4.35 3.95 2o1xB1 LEU 274 HB2 -0.08 0.01 0.02 -0.04 1.64 1.55 2o1xB1 LEU 274 HB3 -0.07 -0.04 -0.03 -0.04 1.64 1.46 2o1xB1 LEU 274 HG -0.06 0.24 -0.01 -0.04 1.64 1.77 2o1xB1 LEU 274 HD13 -0.04 -0.05 -0.15 -0.04 0.93 0.65 2o1xB1 LEU 274 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.70 2o1xB1 VAL 275 H -0.14 0.37 -0.38 -0.55 8.24 7.54 2o1xB1 VAL 275 HA -0.15 0.04 0.10 -0.75 4.13 3.36 2o1xB1 VAL 275 HB -0.22 0.34 0.08 -0.04 2.12 2.28 2o1xB1 VAL 275 HG13 -0.76 -0.02 -0.18 -0.04 0.97 -0.02 2o1xB1 VAL 275 HG23 -0.26 -0.06 -0.07 -0.04 0.95 0.52 2o1xB1 ASP 276 H -0.08 0.19 -0.19 -0.55 8.40 7.77 2o1xB1 ASP 276 HA 0.05 0.20 0.88 -0.75 4.63 5.00 2o1xB1 ASP 276 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.63 2o1xB1 ASP 276 HB3 0.03 -0.02 0.10 -0.04 2.70 2.77 2o1xB1 LEU 277 H -0.05 0.26 -0.43 -0.55 8.37 7.61 2o1xB1 LEU 277 HA -0.03 -0.04 0.57 -0.75 4.35 4.09 2o1xB1 LEU 277 HB2 -0.04 0.18 0.06 -0.04 1.64 1.80 2o1xB1 LEU 277 HB3 -0.03 0.04 0.02 -0.04 1.64 1.63 2o1xB1 LEU 277 HG -0.06 0.13 0.08 -0.04 1.64 1.75 2o1xB1 LEU 277 HD13 -0.04 -0.04 -0.02 -0.04 0.93 0.79 2o1xB1 LEU 277 HD23 -0.04 -0.04 -0.01 -0.04 0.89 0.76 2o1xB1 ASP 278 H -0.02 0.00 0.15 -0.55 8.40 7.99 2o1xB1 ASP 278 HA -0.02 0.05 0.51 -0.75 4.63 4.42 2o1xB1 ASP 278 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.71 2o1xB1 ASP 278 HB3 -0.01 0.04 0.04 -0.04 2.70 2.72 2o1xB1 GLY 279 H -0.02 -0.00 -0.03 -0.55 8.43 7.83 2o1xB1 GLY 279 HA2 -0.02 0.11 -0.17 -0.51 4.01 3.42 2o1xB1 GLY 279 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 2o1xB1 PRO 280 HA -0.03 0.16 0.68 -0.51 4.44 4.74 2o1xB1 PRO 280 HB2 -0.04 -0.11 -0.11 -0.04 2.28 1.98 2o1xB1 PRO 280 HB3 -0.03 -0.03 -0.00 -0.04 2.02 1.92 2o1xB1 PRO 280 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2o1xB1 PRO 280 HG3 -0.02 0.08 -0.04 -0.04 2.03 2.02 2o1xB1 PRO 280 HD2 -0.01 0.11 0.21 -0.04 3.68 3.96 2o1xB1 PRO 280 HD3 -0.02 -0.01 -0.02 -0.04 3.65 3.56 2o1xB1 THR 281 H -0.05 0.43 0.32 -0.55 8.28 8.44 2o1xB1 THR 281 HA -0.03 0.20 0.93 -0.75 4.39 4.74 2o1xB1 THR 281 HB -0.05 -0.09 0.11 -0.04 4.32 4.25 2o1xB1 THR 281 HG23 -0.04 -0.05 -0.26 -0.04 1.22 0.82 2o1xB1 ILE 282 H -0.05 0.89 0.25 -0.55 8.25 8.80 2o1xB1 ILE 282 HA -0.11 0.37 1.08 -0.75 4.18 4.77 2o1xB1 ILE 282 HB -0.06 0.03 0.20 -0.04 1.89 2.01 2o1xB1 ILE 282 HG12 -0.27 -0.04 -0.03 -0.04 1.49 1.11 2o1xB1 ILE 282 HG13 -0.22 0.03 -0.21 -0.04 1.21 0.77 2o1xB1 ILE 282 HG23 -0.14 -0.04 -0.19 -0.04 0.93 0.53 2o1xB1 ILE 282 HD13 -1.03 -0.02 -0.10 -0.04 0.88 -0.31 2o1xB1 LEU 283 H -0.08 0.42 0.09 -0.55 8.37 8.26 2o1xB1 LEU 283 HA -0.11 0.17 0.90 -0.75 4.35 4.56 2o1xB1 LEU 283 HB2 -0.06 0.07 -0.01 -0.04 1.64 1.60 2o1xB1 LEU 283 HB3 -0.05 -0.08 0.12 -0.04 1.64 1.59 2o1xB1 LEU 283 HG -0.03 -0.08 -0.36 -0.04 1.64 1.12 2o1xB1 LEU 283 HD13 -0.05 0.03 -0.13 -0.04 0.93 0.74 2o1xB1 LEU 283 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 2o1xB1 HIS 284 H -0.13 0.88 0.24 -0.55 8.41 8.86 2o1xB1 HIS 284 HA -0.05 0.06 0.88 -0.75 4.63 4.77 2o1xB1 HIS 284 HB2 0.04 0.01 0.04 -0.04 3.26 3.31 2o1xB1 HIS 284 HB3 -0.19 0.07 0.24 -0.04 3.20 3.27 2o1xB1 HIS 284 HD2 -0.03 0.24 -0.18 -0.04 6.97 6.95 2o1xB1 HIS 284 HE1 0.28 -0.07 -0.00 -0.04 7.75 7.92 2o1xB1 ILE 285 H 0.09 0.56 0.32 -0.55 8.25 8.68 2o1xB1 ILE 285 HA -0.06 0.20 1.12 -0.75 4.18 4.69 2o1xB1 ILE 285 HB -0.06 -0.02 -0.06 -0.04 1.89 1.70 2o1xB1 ILE 285 HG12 -0.01 0.10 -0.03 -0.04 1.49 1.52 2o1xB1 ILE 285 HG13 -0.04 -0.11 -0.17 -0.04 1.21 0.86 2o1xB1 ILE 285 HG23 -0.02 0.01 -0.24 -0.04 0.93 0.65 2o1xB1 ILE 285 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.74 2o1xB1 VAL 286 H -0.09 0.65 0.38 -0.55 8.24 8.63 2o1xB1 VAL 286 HA -0.01 0.20 0.97 -0.75 4.13 4.53 2o1xB1 VAL 286 HB -0.07 -0.06 0.17 -0.04 2.12 2.11 2o1xB1 VAL 286 HG13 -0.00 0.00 -0.12 -0.04 0.97 0.81 2o1xB1 VAL 286 HG23 -0.10 -0.00 -0.05 -0.04 0.95 0.77 2o1xB1 THR 287 H -0.04 0.78 0.34 -0.55 8.28 8.81 2o1xB1 THR 287 HA -0.39 0.08 0.81 -0.75 4.39 4.14 2o1xB1 THR 287 HB -0.03 0.07 0.08 -0.04 4.32 4.41 2o1xB1 THR 287 HG23 -0.27 -0.02 -0.20 -0.04 1.22 0.68 2o1xB1 THR 288 H 0.78 0.17 0.11 -0.55 8.28 8.79 2o1xB1 THR 288 HA 0.10 0.21 0.87 -0.75 4.39 4.81 2o1xB1 THR 288 HB 0.14 -0.10 0.10 -0.04 4.32 4.42 2o1xB1 THR 288 HG23 0.02 0.04 -0.24 -0.04 1.22 1.01 2o1xB1 LYS 289 H 0.08 0.21 0.11 -0.55 8.42 8.27 2o1xB1 LYS 289 HA 0.07 -0.03 0.45 -0.75 4.32 4.05 2o1xB1 LYS 289 HB2 0.09 0.00 0.14 -0.04 1.87 2.06 2o1xB1 LYS 289 HB3 0.10 0.10 -0.02 -0.04 1.79 1.93 2o1xB1 LYS 289 HG2 0.08 -0.00 -0.08 -0.04 1.46 1.42 2o1xB1 LYS 289 HG3 0.11 -0.05 -0.00 -0.04 1.46 1.47 2o1xB1 LYS 289 HD2 0.15 0.13 -0.05 -0.04 1.69 1.89 2o1xB1 LYS 289 HD3 0.13 -0.13 -0.27 -0.04 1.68 1.36 2o1xB1 LYS 289 HE2 0.37 -0.11 0.00 -0.04 2.99 3.21 2o1xB1 LYS 289 HE3 0.22 -0.08 -0.02 -0.04 2.99 3.07 2o1xB1 GLY 290 H 0.03 0.26 0.29 -0.55 8.43 8.46 2o1xB1 GLY 290 HA2 -0.01 -0.04 0.25 -0.51 4.01 3.71 2o1xB1 GLY 290 HA3 -0.01 0.10 0.10 -0.51 4.01 3.69 2o1xB1 LYS 291 H -0.03 0.05 -0.12 -0.55 8.42 7.76 2o1xB1 LYS 291 HA -0.13 -0.00 0.09 -0.75 4.32 3.53 2o1xB1 LYS 291 HB2 -0.22 0.15 0.10 -0.04 1.87 1.86 2o1xB1 LYS 291 HB3 -0.19 0.05 0.00 -0.04 1.79 1.61 2o1xB1 LYS 291 HG2 -1.11 -0.03 -0.02 -0.04 1.46 0.26 2o1xB1 LYS 291 HG3 -0.33 0.04 -0.31 -0.04 1.46 0.82 2o1xB1 LYS 291 HD2 -0.22 -0.04 -0.00 -0.04 1.69 1.39 2o1xB1 LYS 291 HD3 -0.46 -0.05 0.01 -0.04 1.68 1.14 2o1xB1 LYS 291 HE2 -0.39 -0.04 -0.02 -0.04 2.99 2.50 2o1xB1 LYS 291 HE3 -0.22 0.02 -0.04 -0.04 2.99 2.71 2o1xB1 GLY 292 H -0.14 0.12 0.12 -0.55 8.43 7.98 2o1xB1 GLY 292 HA2 -0.11 -0.00 0.31 -0.51 4.01 3.69 2o1xB1 GLY 292 HA3 -0.10 0.16 0.61 -0.51 4.01 4.17 2o1xB1 LEU 293 H -0.15 0.44 -0.10 -0.55 8.37 8.02 2o1xB1 LEU 293 HA -0.22 0.17 0.48 -0.75 4.35 4.03 2o1xB1 LEU 293 HB2 -0.10 0.12 -0.08 -0.04 1.64 1.54 2o1xB1 LEU 293 HB3 -0.23 -0.08 0.15 -0.04 1.64 1.43 2o1xB1 LEU 293 HG -0.19 -0.20 0.01 -0.04 1.64 1.21 2o1xB1 LEU 293 HD13 0.06 0.06 0.10 -0.04 0.93 1.11 2o1xB1 LEU 293 HD23 -0.25 0.01 -0.03 -0.04 0.89 0.58 2o1xB1 SER 294 H -0.44 0.28 0.05 -0.55 8.46 7.81 2o1xB1 SER 294 HA -0.23 0.04 0.30 -0.75 4.49 3.85 2o1xB1 SER 294 HB2 -0.23 0.05 0.07 -0.04 3.95 3.80 2o1xB1 SER 294 HB3 -0.26 0.03 0.09 -0.04 3.93 3.75 2o1xB1 TYR 295 H -1.00 0.11 -0.27 -0.55 8.29 6.58 2o1xB1 TYR 295 HA -0.16 0.12 0.58 -0.75 4.56 4.35 2o1xB1 TYR 295 HB2 -1.39 0.02 -0.05 -0.04 3.06 1.60 2o1xB1 TYR 295 HB3 -0.21 0.08 0.07 -0.04 2.98 2.88 2o1xB1 TYR 295 HD2 -0.29 -0.02 -0.01 -0.04 7.15 6.80 2o1xB1 TYR 295 HE2 -0.03 0.10 -0.03 -0.04 6.85 6.85 2o1xB1 ALA 296 H -0.58 0.13 -0.15 -0.55 8.40 7.25 2o1xB1 ALA 296 HA -0.47 0.06 0.37 -0.75 4.34 3.54 2o1xB1 ALA 296 HB3 -0.23 0.04 0.07 -0.04 1.41 1.25 2o1xB1 GLU 297 H -0.19 0.51 -0.08 -0.55 8.60 8.29 2o1xB1 GLU 297 HA -0.02 0.26 0.32 -0.75 4.29 4.10 2o1xB1 GLU 297 HB2 -0.12 -0.05 0.06 -0.04 2.09 1.93 2o1xB1 GLU 297 HB3 -0.05 0.00 -0.10 -0.04 1.99 1.79 2o1xB1 GLU 297 HG2 -0.06 0.03 -0.24 -0.04 2.34 2.03 2o1xB1 GLU 297 HG3 -0.11 0.13 -0.17 -0.04 2.34 2.15 2o1xB1 ALA 298 H -0.06 0.38 -0.24 -0.55 8.40 7.94 2o1xB1 ALA 298 HA 0.03 0.03 0.36 -0.75 4.34 4.01 2o1xB1 ALA 298 HB3 0.03 -0.01 0.11 -0.04 1.41 1.51 2o1xB1 ASP 299 H 0.14 0.35 -0.47 -0.55 8.40 7.87 2o1xB1 ASP 299 HA 0.19 0.17 0.88 -0.75 4.63 5.11 2o1xB1 ASP 299 HB2 0.27 0.05 -0.08 -0.04 2.71 2.91 2o1xB1 ASP 299 HB3 0.62 0.12 0.18 -0.04 2.70 3.58 2o1xB1 PRO 300 HA 0.21 0.17 0.18 -0.51 4.44 4.49 2o1xB1 PRO 300 HB2 0.12 -0.06 -0.06 -0.04 2.28 2.23 2o1xB1 PRO 300 HB3 0.12 -0.02 0.04 -0.04 2.02 2.11 2o1xB1 PRO 300 HG2 0.09 -0.02 0.03 -0.04 2.03 2.09 2o1xB1 PRO 300 HG3 0.09 0.35 0.03 -0.04 2.03 2.47 2o1xB1 PRO 300 HD2 0.12 -0.02 0.09 -0.04 3.68 3.84 2o1xB1 PRO 300 HD3 0.12 0.39 -0.28 -0.04 3.65 3.83 2o1xB1 ILE 301 H 0.16 0.13 -0.33 -0.55 8.25 7.66 2o1xB1 ILE 301 HA 0.08 0.18 0.53 -0.75 4.18 4.22 2o1xB1 ILE 301 HB 0.10 0.01 0.03 -0.04 1.89 1.99 2o1xB1 ILE 301 HG12 0.06 0.10 0.06 -0.04 1.49 1.67 2o1xB1 ILE 301 HG13 0.09 -0.01 -0.01 -0.04 1.21 1.24 2o1xB1 ILE 301 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 2o1xB1 ILE 301 HD13 0.06 0.01 -0.04 -0.04 0.88 0.88 2o1xB1 TYR 302 H 0.19 0.16 -0.06 -0.55 8.29 8.03 2o1xB1 TYR 302 HA -0.17 0.07 0.45 -0.75 4.56 4.16 2o1xB1 TYR 302 HB2 -0.18 -0.01 0.08 -0.04 3.06 2.90 2o1xB1 TYR 302 HB3 -0.36 0.10 0.07 -0.04 2.98 2.75 2o1xB1 TYR 302 HD2 -1.38 0.00 -0.12 -0.04 7.15 5.60 2o1xB1 TYR 302 HE2 -1.15 -0.01 -0.03 -0.04 6.85 5.62 2o1xB1 TRP 303 H 0.28 0.38 -0.30 -0.55 7.97 7.79 2o1xB1 TRP 303 HA -0.18 0.12 0.19 -0.75 4.62 4.00 2o1xB1 TRP 303 HB2 0.03 0.18 0.03 -0.04 3.23 3.44 2o1xB1 TRP 303 HB3 -0.04 -0.12 0.09 -0.04 3.23 3.12 2o1xB1 TRP 303 HD1 0.14 0.42 0.13 -0.04 7.22 7.87 2o1xB1 TRP 303 HE1 0.18 0.02 -0.07 -0.04 10.20 10.30 2o1xB1 TRP 303 HE3 -0.34 -0.04 -0.04 -0.04 7.59 7.12 2o1xB1 TRP 303 HZ2 0.16 0.22 -0.03 -0.04 7.44 7.75 2o1xB1 TRP 303 HZ3 -2.16 0.03 -0.17 -0.04 7.13 4.78 2o1xB1 TRP 303 HH2 -0.19 0.04 -0.31 -0.04 7.19 6.69 2o1xB1 HIS 304 H 0.15 0.29 -0.59 -0.55 8.41 7.72 2o1xB1 HIS 304 HA 0.11 -0.18 0.60 -0.75 4.63 4.40 2o1xB1 HIS 304 HB2 0.07 0.18 0.19 -0.04 3.26 3.66 2o1xB1 HIS 304 HB3 0.01 0.10 0.09 -0.04 3.20 3.35 2o1xB1 HIS 304 HD2 0.12 0.08 -0.17 -0.04 6.97 6.94 2o1xB1 HIS 304 HE1 0.14 -0.09 -0.02 -0.04 7.75 7.74 2o1xB1 GLY 305 H -0.12 0.31 -0.17 -0.55 8.43 7.91 2o1xB1 GLY 305 HA2 -0.16 0.53 0.86 -0.51 4.01 4.73 2o1xB1 GLY 305 HA3 -0.12 -0.13 0.34 -0.51 4.01 3.59 2o1xB1 PRO 306 HA -1.06 0.10 0.40 -0.51 4.44 3.37 2o1xB1 PRO 306 HB2 -0.06 0.00 -0.12 -0.04 2.28 2.06 2o1xB1 PRO 306 HB3 -0.69 -0.02 -0.01 -0.04 2.02 1.25 2o1xB1 PRO 306 HG2 0.18 0.17 0.04 -0.04 2.03 2.38 2o1xB1 PRO 306 HG3 0.23 -0.02 0.01 -0.04 2.03 2.21 2o1xB1 PRO 306 HD2 -0.04 0.34 0.17 -0.04 3.68 4.11 2o1xB1 PRO 306 HD3 -0.04 0.13 -0.18 -0.04 3.65 3.51 2o1xB1 ALA 307 H -0.12 0.12 -0.01 -0.55 8.40 7.85 2o1xB1 ALA 307 HA -0.01 0.14 0.56 -0.75 4.34 4.27 2o1xB1 ALA 307 HB3 0.04 0.02 0.15 -0.04 1.41 1.58 2o1xB1 LYS 308 H 0.18 0.24 -0.26 -0.55 8.42 8.02 2o1xB1 LYS 308 HA 0.10 0.26 0.18 -0.75 4.32 4.11 2o1xB1 LYS 308 HB2 0.05 0.10 0.09 -0.04 1.87 2.07 2o1xB1 LYS 308 HB3 0.08 0.10 0.49 -0.04 1.79 2.41 2o1xB1 LYS 308 HG2 0.06 -0.16 -0.22 -0.04 1.46 1.10 2o1xB1 LYS 308 HG3 0.00 0.30 0.05 -0.04 1.46 1.76 2o1xB1 LYS 308 HD2 0.01 0.12 0.11 -0.04 1.69 1.90 2o1xB1 LYS 308 HD3 0.03 -0.10 0.07 -0.04 1.68 1.63 2o1xB1 LYS 308 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 2o1xB1 LYS 308 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2o1xB1 PHE 309 H -0.09 0.44 0.22 -0.55 8.34 8.35 2o1xB1 PHE 309 HA 0.15 0.20 0.90 -0.75 4.62 5.12 2o1xB1 PHE 309 HB2 0.36 0.05 -0.32 -0.04 3.15 3.20 2o1xB1 PHE 309 HB3 0.34 -0.10 -0.41 -0.04 3.06 2.85 2o1xB1 PHE 309 HD2 0.21 0.01 -0.44 -0.04 7.28 7.01 2o1xB1 PHE 309 HE2 0.18 0.03 -0.24 -0.04 7.38 7.31 2o1xB1 PHE 309 HZ 0.18 0.02 -0.06 -0.04 7.32 7.42 2o1xB1 ASP 310 H 0.26 0.43 0.10 -0.55 8.40 8.64 2o1xB1 ASP 310 HA -0.03 0.21 0.84 -0.75 4.63 4.90 2o1xB1 ASP 310 HB2 0.04 0.08 0.05 -0.04 2.71 2.84 2o1xB1 ASP 310 HB3 0.07 -0.07 0.17 -0.04 2.70 2.82 2o1xB1 PRO 311 HA 0.38 0.04 0.37 -0.51 4.44 4.73 2o1xB1 PRO 311 HB2 0.07 -0.01 0.01 -0.04 2.28 2.32 2o1xB1 PRO 311 HB3 0.14 0.01 0.04 -0.04 2.02 2.17 2o1xB1 PRO 311 HG2 -0.05 0.04 0.03 -0.04 2.03 2.02 2o1xB1 PRO 311 HG3 -0.12 0.08 -0.03 -0.04 2.03 1.91 2o1xB1 PRO 311 HD2 -0.05 0.05 0.22 -0.04 3.68 3.86 2o1xB1 PRO 311 HD3 -0.26 0.39 0.17 -0.04 3.65 3.91 2o1xB1 ALA 312 H 0.07 -0.01 -0.24 -0.55 8.40 7.67 2o1xB1 ALA 312 HA 0.10 0.05 0.44 -0.75 4.34 4.18 2o1xB1 ALA 312 HB3 0.05 -0.03 0.06 -0.04 1.41 1.45 2o1xB1 THR 313 H 0.04 -0.04 -0.03 -0.55 8.28 7.70 2o1xB1 THR 313 HA 0.05 0.11 0.65 -0.75 4.39 4.44 2o1xB1 THR 313 HB -0.03 -0.11 0.21 -0.04 4.32 4.35 2o1xB1 THR 313 HG23 0.02 0.01 0.05 -0.04 1.22 1.25 2o1xB1 GLY 314 H -0.22 0.10 0.06 -0.55 8.43 7.82 2o1xB1 GLY 314 HA2 -1.09 0.30 0.65 -0.51 4.01 3.36 2o1xB1 GLY 314 HA3 -1.60 -0.06 0.36 -0.51 4.01 2.19 2o1xB1 GLU 315 H -0.04 0.12 -0.10 -0.55 8.60 8.03 2o1xB1 GLU 315 HA -0.19 0.13 0.51 -0.75 4.29 3.99 2o1xB1 GLU 315 HB2 -0.03 -0.04 0.11 -0.04 2.09 2.09 2o1xB1 GLU 315 HB3 -0.10 0.11 -0.01 -0.04 1.99 1.95 2o1xB1 GLU 315 HG2 -0.13 0.08 -0.03 -0.04 2.34 2.23 2o1xB1 GLU 315 HG3 -0.07 -0.20 -0.03 -0.04 2.34 1.99 2o1xB1 TYR 316 H -0.62 0.18 0.18 -0.55 8.29 7.47 2o1xB1 TYR 316 HA 0.15 0.24 1.05 -0.75 4.56 5.25 2o1xB1 TYR 316 HB2 0.07 0.11 -0.16 -0.04 3.06 3.04 2o1xB1 TYR 316 HB3 0.10 -0.06 -0.28 -0.04 2.98 2.70 2o1xB1 TYR 316 HD2 -0.09 0.12 -0.31 -0.04 7.15 6.83 2o1xB1 TYR 316 HE2 -0.32 -0.00 -0.03 -0.04 6.85 6.47 2o1xB1 VAL 317 H 0.22 0.79 0.24 -0.55 8.24 8.94 2o1xB1 VAL 317 HA 0.08 0.03 0.55 -0.75 4.13 4.04 2o1xB1 VAL 317 HB 0.12 0.46 0.39 -0.04 2.12 3.04 2o1xB1 VAL 317 HG13 0.06 -0.06 -0.08 -0.04 0.97 0.85 2o1xB1 VAL 317 HG23 0.07 0.00 0.09 -0.04 0.95 1.08 2o1xB1 PRO 318 HA 0.16 0.05 0.72 -0.51 4.44 4.86 2o1xB1 PRO 318 HB2 0.04 0.03 -0.02 -0.04 2.28 2.29 2o1xB1 PRO 318 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2o1xB1 PRO 318 HG2 0.02 -0.02 0.15 -0.04 2.03 2.13 2o1xB1 PRO 318 HG3 -0.02 0.03 0.12 -0.04 2.03 2.12 2o1xB1 PRO 318 HD2 0.04 0.03 0.24 -0.04 3.68 3.95 2o1xB1 PRO 318 HD3 0.02 0.31 0.39 -0.04 3.65 4.32 2o1xB1 SER 319 H 0.09 0.17 0.18 -0.55 8.46 8.35 2o1xB1 SER 319 HA 0.05 0.05 0.70 -0.75 4.49 4.54 2o1xB1 SER 319 HB2 0.05 0.08 0.14 -0.04 3.95 4.17 2o1xB1 SER 319 HB3 0.05 0.03 0.17 -0.04 3.93 4.15 2o1xB1 SER 320 H 0.04 0.15 0.16 -0.55 8.46 8.26 2o1xB1 SER 320 HA 0.04 0.24 0.76 -0.75 4.49 4.77 2o1xB1 SER 320 HB2 0.03 0.01 0.17 -0.04 3.95 4.12 2o1xB1 SER 320 HB3 0.03 0.06 0.02 -0.04 3.93 3.99 2o1xB1 ALA 321 H 0.04 -0.03 -0.08 -0.55 8.40 7.78 2o1xB1 ALA 321 HA 0.05 0.03 0.45 -0.75 4.34 4.11 2o1xB1 ALA 321 HB3 0.04 -0.02 0.02 -0.04 1.41 1.41 2o1xB1 TYR 322 H 0.10 -0.01 0.11 -0.55 8.29 7.95 2o1xB1 TYR 322 HA -0.03 0.30 0.94 -0.75 4.56 5.00 2o1xB1 TYR 322 HB2 -0.07 0.04 0.15 -0.04 3.06 3.14 2o1xB1 TYR 322 HB3 -0.13 -0.13 0.35 -0.04 2.98 3.03 2o1xB1 TYR 322 HD2 -0.14 0.10 -0.01 -0.04 7.15 7.06 2o1xB1 TYR 322 HE2 -0.12 0.01 -0.10 -0.04 6.85 6.60 2o1xB1 SER 323 H 0.01 -0.00 0.23 -0.55 8.46 8.15 2o1xB1 SER 323 HA -0.08 -0.02 0.67 -0.75 4.49 4.31 2o1xB1 SER 323 HB2 0.05 0.05 0.11 -0.04 3.95 4.13 2o1xB1 SER 323 HB3 -0.02 0.17 -0.29 -0.04 3.93 3.76 2o1xB1 TRP 324 H 0.06 0.45 0.20 -0.55 7.97 8.13 2o1xB1 TRP 324 HA -0.14 0.01 0.33 -0.75 4.62 4.06 2o1xB1 TRP 324 HB2 0.09 0.10 0.18 -0.04 3.23 3.56 2o1xB1 TRP 324 HB3 -0.17 0.03 -0.02 -0.04 3.23 3.03 2o1xB1 TRP 324 HD1 0.02 0.10 -0.21 -0.04 7.22 7.09 2o1xB1 TRP 324 HE1 -0.02 0.08 -0.11 -0.04 10.20 10.11 2o1xB1 TRP 324 HE3 -0.42 -0.02 -0.06 -0.04 7.59 7.04 2o1xB1 TRP 324 HZ2 -0.05 0.13 -0.14 -0.04 7.44 7.33 2o1xB1 TRP 324 HZ3 -0.13 0.03 -0.22 -0.04 7.13 6.77 2o1xB1 TRP 324 HH2 -0.07 -0.06 -0.52 -0.04 7.19 6.49 2o1xB1 SER 325 H 0.22 0.11 -0.16 -0.55 8.46 8.08 2o1xB1 SER 325 HA 0.30 0.09 0.32 -0.75 4.49 4.44 2o1xB1 SER 325 HB2 0.09 -0.00 0.03 -0.04 3.95 4.04 2o1xB1 SER 325 HB3 0.17 0.01 -0.20 -0.04 3.93 3.86 2o1xB1 ALA 326 H -0.15 0.39 -0.25 -0.55 8.40 7.85 2o1xB1 ALA 326 HA -0.09 0.02 0.43 -0.75 4.34 3.95 2o1xB1 ALA 326 HB3 -0.56 0.02 0.00 -0.04 1.41 0.83 2o1xB1 ALA 327 H -0.21 0.37 -0.25 -0.55 8.40 7.76 2o1xB1 ALA 327 HA 0.00 0.04 0.39 -0.75 4.34 4.02 2o1xB1 ALA 327 HB3 -0.08 -0.01 0.01 -0.04 1.41 1.29 2o1xB1 PHE 328 H 0.11 0.60 0.03 -0.55 8.34 8.54 2o1xB1 PHE 328 HA 0.02 0.01 0.45 -0.75 4.62 4.35 2o1xB1 PHE 328 HB2 -0.08 -0.06 0.04 -0.04 3.15 3.00 2o1xB1 PHE 328 HB3 0.06 0.12 0.13 -0.04 3.06 3.33 2o1xB1 PHE 328 HD2 0.13 0.15 -0.00 -0.04 7.28 7.52 2o1xB1 PHE 328 HE2 0.07 0.01 -0.10 -0.04 7.38 7.32 2o1xB1 PHE 328 HZ -0.00 0.03 -0.11 -0.04 7.32 7.21 2o1xB1 GLY 329 H 0.10 0.62 -0.08 -0.55 8.43 8.53 2o1xB1 GLY 329 HA2 -0.16 0.02 0.44 -0.51 4.01 3.79 2o1xB1 GLY 329 HA3 -0.01 0.06 0.41 -0.51 4.01 3.96 2o1xB1 GLU 330 H -0.01 0.67 -0.01 -0.55 8.60 8.71 2o1xB1 GLU 330 HA 0.07 -0.04 0.29 -0.75 4.29 3.86 2o1xB1 GLU 330 HB2 0.06 0.05 0.20 -0.04 2.09 2.37 2o1xB1 GLU 330 HB3 0.06 -0.03 -0.01 -0.04 1.99 1.97 2o1xB1 GLU 330 HG2 0.07 -0.02 0.05 -0.04 2.34 2.40 2o1xB1 GLU 330 HG3 0.07 0.02 0.09 -0.04 2.34 2.48 2o1xB1 ALA 331 H 0.01 0.57 -0.20 -0.55 8.40 8.22 2o1xB1 ALA 331 HA 0.22 -0.01 0.36 -0.75 4.34 4.16 2o1xB1 ALA 331 HB3 0.11 0.00 0.12 -0.04 1.41 1.60 2o1xB1 VAL 332 H -0.16 0.64 0.06 -0.55 8.24 8.23 2o1xB1 VAL 332 HA 0.24 0.04 0.42 -0.75 4.13 4.07 2o1xB1 VAL 332 HB -0.03 0.01 -0.08 -0.04 2.12 1.98 2o1xB1 VAL 332 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.93 2o1xB1 VAL 332 HG23 -0.74 0.06 0.01 -0.04 0.95 0.25 2o1xB1 THR 333 H 0.16 0.56 -0.10 -0.55 8.28 8.35 2o1xB1 THR 333 HA 0.38 0.03 0.38 -0.75 4.39 4.43 2o1xB1 THR 333 HB 0.16 0.14 0.03 -0.04 4.32 4.60 2o1xB1 THR 333 HG23 0.09 -0.02 -0.11 -0.04 1.22 1.14 2o1xB1 GLU 334 H 0.29 0.35 -0.51 -0.55 8.60 8.18 2o1xB1 GLU 334 HA 0.20 0.04 0.52 -0.75 4.29 4.29 2o1xB1 GLU 334 HB2 0.28 0.14 0.14 -0.04 2.09 2.61 2o1xB1 GLU 334 HB3 0.62 0.12 0.15 -0.04 1.99 2.84 2o1xB1 GLU 334 HG2 0.45 0.02 -0.06 -0.04 2.34 2.72 2o1xB1 GLU 334 HG3 0.23 -0.01 0.05 -0.04 2.34 2.56 2o1xB1 TRP 335 H 0.49 0.55 0.15 -0.55 7.97 8.62 2o1xB1 TRP 335 HA -0.19 0.02 0.41 -0.75 4.62 4.10 2o1xB1 TRP 335 HB2 0.04 0.01 0.10 -0.04 3.23 3.33 2o1xB1 TRP 335 HB3 0.05 -0.01 0.21 -0.04 3.23 3.44 2o1xB1 TRP 335 HD1 -0.02 -0.00 -0.10 -0.04 7.22 7.06 2o1xB1 TRP 335 HE1 -0.06 0.08 -0.04 -0.04 10.20 10.14 2o1xB1 TRP 335 HE3 -1.64 -0.05 -0.04 -0.04 7.59 5.82 2o1xB1 TRP 335 HZ2 -0.13 0.14 -0.09 -0.04 7.44 7.32 2o1xB1 TRP 335 HZ3 -0.81 -0.04 -0.04 -0.04 7.13 6.20 2o1xB1 TRP 335 HH2 -0.20 0.03 -0.05 -0.04 7.19 6.94 2o1xB1 ALA 336 H 0.24 0.59 0.01 -0.55 8.40 8.69 2o1xB1 ALA 336 HA -0.05 0.10 0.29 -0.75 4.34 3.93 2o1xB1 ALA 336 HB3 -0.22 0.01 0.04 -0.04 1.41 1.19 2o1xB1 LYS 337 H 0.03 0.20 -0.92 -0.55 8.42 7.17 2o1xB1 LYS 337 HA 0.11 0.03 0.49 -0.75 4.32 4.20 2o1xB1 LYS 337 HB2 0.11 0.15 0.14 -0.04 1.87 2.22 2o1xB1 LYS 337 HB3 0.01 -0.04 0.01 -0.04 1.79 1.74 2o1xB1 LYS 337 HG2 0.04 -0.06 0.07 -0.04 1.46 1.47 2o1xB1 LYS 337 HG3 0.14 0.02 0.05 -0.04 1.46 1.63 2o1xB1 LYS 337 HD2 0.06 -0.01 0.04 -0.04 1.69 1.74 2o1xB1 LYS 337 HD3 0.02 -0.08 0.02 -0.04 1.68 1.60 2o1xB1 LYS 337 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2o1xB1 LYS 337 HE3 0.11 0.26 0.02 -0.04 2.99 3.34 2o1xB1 THR 338 H -0.23 0.60 0.02 -0.55 8.28 8.12 2o1xB1 THR 338 HA -0.15 0.16 0.91 -0.75 4.39 4.56 2o1xB1 THR 338 HB -0.28 -0.06 0.18 -0.04 4.32 4.12 2o1xB1 THR 338 HG23 -0.14 -0.02 -0.06 -0.04 1.22 0.96 2o1xB1 ASP 339 H -0.26 0.22 -0.28 -0.55 8.40 7.53 2o1xB1 ASP 339 HA -0.22 0.22 0.95 -0.75 4.63 4.82 2o1xB1 ASP 339 HB2 -0.82 0.05 -0.14 -0.04 2.71 1.76 2o1xB1 ASP 339 HB3 -0.50 -0.04 -0.01 -0.04 2.70 2.11 2o1xB1 PRO 340 HA -0.00 0.16 0.33 -0.51 4.44 4.42 2o1xB1 PRO 340 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 2o1xB1 PRO 340 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2o1xB1 PRO 340 HG2 -0.03 0.00 0.03 -0.04 2.03 1.99 2o1xB1 PRO 340 HG3 -0.04 0.07 -0.02 -0.04 2.03 1.99 2o1xB1 PRO 340 HD2 -0.06 0.09 0.14 -0.04 3.68 3.80 2o1xB1 PRO 340 HD3 -0.11 0.29 -0.05 -0.04 3.65 3.73 2o1xB1 ARG 341 H 0.02 0.02 -0.59 -0.55 8.46 7.36 2o1xB1 ARG 341 HA 0.09 0.14 0.53 -0.75 4.34 4.35 2o1xB1 ARG 341 HB2 0.06 0.01 0.00 -0.04 1.90 1.93 2o1xB1 ARG 341 HB3 0.07 -0.03 0.13 -0.04 1.80 1.92 2o1xB1 ARG 341 HG2 0.03 0.00 -0.04 -0.04 1.67 1.62 2o1xB1 ARG 341 HG3 0.01 -0.10 -0.02 -0.04 1.67 1.52 2o1xB1 ARG 341 HD2 0.03 0.45 0.14 -0.04 3.22 3.80 2o1xB1 ARG 341 HD3 0.01 -0.08 0.04 -0.04 3.22 3.15 2o1xB1 THR 342 H 0.11 0.39 -0.14 -0.55 8.28 8.08 2o1xB1 THR 342 HA 0.20 0.27 0.56 -0.75 4.39 4.66 2o1xB1 THR 342 HB 0.20 0.08 0.15 -0.04 4.32 4.71 2o1xB1 THR 342 HG23 0.25 -0.03 -0.14 -0.04 1.22 1.27 2o1xB1 PHE 343 H 0.23 0.28 0.09 -0.55 8.34 8.39 2o1xB1 PHE 343 HA 0.17 0.29 0.87 -0.75 4.62 5.20 2o1xB1 PHE 343 HB2 0.07 0.11 -0.29 -0.04 3.15 2.99 2o1xB1 PHE 343 HB3 0.04 -0.14 0.00 -0.04 3.06 2.92 2o1xB1 PHE 343 HD2 0.05 0.01 -0.29 -0.04 7.28 7.01 2o1xB1 PHE 343 HE2 0.05 -0.02 -0.19 -0.04 7.38 7.17 2o1xB1 PHE 343 HZ 0.07 -0.02 -0.13 -0.04 7.32 7.20 2o1xB1 VAL 344 H 0.04 0.61 0.29 -0.55 8.24 8.63 2o1xB1 VAL 344 HA 0.03 0.34 1.02 -0.75 4.13 4.76 2o1xB1 VAL 344 HB -0.57 0.01 0.16 -0.04 2.12 1.67 2o1xB1 VAL 344 HG13 -0.07 -0.04 -0.12 -0.04 0.97 0.69 2o1xB1 VAL 344 HG23 -0.53 0.01 -0.06 -0.04 0.95 0.33 2o1xB1 VAL 345 H 0.03 0.55 0.36 -0.55 8.24 8.64 2o1xB1 VAL 345 HA -0.05 0.24 0.98 -0.75 4.13 4.55 2o1xB1 VAL 345 HB -0.00 -0.05 0.08 -0.04 2.12 2.11 2o1xB1 VAL 345 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.77 2o1xB1 VAL 345 HG23 0.09 0.04 -0.25 -0.04 0.95 0.78 2o1xB1 THR 346 H -0.12 0.53 0.33 -0.55 8.28 8.48 2o1xB1 THR 346 HA 0.03 0.46 1.01 -0.75 4.39 5.14 2o1xB1 THR 346 HB 0.11 0.14 -0.06 -0.04 4.32 4.48 2o1xB1 THR 346 HG23 0.06 -0.05 -0.10 -0.04 1.22 1.09 2o1xB1 PRO 347 HA -0.04 0.16 0.83 -0.51 4.44 4.88 2o1xB1 PRO 347 HB2 -0.07 -0.10 0.09 -0.04 2.28 2.17 2o1xB1 PRO 347 HB3 -0.02 0.05 -0.10 -0.04 2.02 1.91 2o1xB1 PRO 347 HG2 0.00 -0.07 0.16 -0.04 2.03 2.08 2o1xB1 PRO 347 HG3 0.04 0.09 0.04 -0.04 2.03 2.16 2o1xB1 PRO 347 HD2 0.03 0.11 0.25 -0.04 3.68 4.04 2o1xB1 PRO 347 HD3 0.04 0.35 0.15 -0.04 3.65 4.15 2o1xB1 ALA 348 H -0.02 0.24 -0.15 -0.55 8.40 7.92 2o1xB1 ALA 348 HA -0.01 0.02 0.20 -0.75 4.34 3.79 2o1xB1 ALA 348 HB3 -0.10 -0.01 -0.29 -0.04 1.41 0.97 2o1xB1 MET 349 H 0.01 0.15 -0.43 -0.55 8.47 7.66 2o1xB1 MET 349 HA -0.03 0.13 0.85 -0.75 4.52 4.72 2o1xB1 MET 349 HB2 -0.03 0.12 -0.03 -0.04 2.15 2.17 2o1xB1 MET 349 HB3 -0.06 -0.07 0.07 -0.04 2.03 1.93 2o1xB1 MET 349 HG2 -0.19 0.05 -0.37 -0.04 2.63 2.08 2o1xB1 MET 349 HG3 -0.25 0.01 -0.03 -0.04 2.56 2.25 2o1xB1 MET 349 HE3 -0.13 -0.00 -0.03 -0.04 2.10 1.90 2o1xB1 ARG 350 H 0.10 0.17 -0.17 -0.55 8.46 8.01 2o1xB1 ARG 350 HA 0.21 0.16 0.30 -0.75 4.34 4.25 2o1xB1 ARG 350 HB2 0.27 0.06 0.02 -0.04 1.90 2.21 2o1xB1 ARG 350 HB3 0.11 -0.05 0.05 -0.04 1.80 1.87 2o1xB1 ARG 350 HG2 0.08 -0.14 -0.55 -0.04 1.67 1.02 2o1xB1 ARG 350 HG3 0.12 0.12 -0.19 -0.04 1.67 1.67 2o1xB1 ARG 350 HD2 -0.14 0.15 -0.08 -0.04 3.22 3.11 2o1xB1 ARG 350 HD3 -0.03 0.05 -0.05 -0.04 3.22 3.15 2o1xB1 GLU 351 H 0.07 0.08 -0.09 -0.55 8.60 8.11 2o1xB1 GLU 351 HA 0.08 0.08 0.41 -0.75 4.29 4.10 2o1xB1 GLU 351 HB2 0.05 0.04 0.01 -0.04 2.09 2.14 2o1xB1 GLU 351 HB3 0.05 0.11 0.03 -0.04 1.99 2.14 2o1xB1 GLU 351 HG2 0.04 -0.17 0.06 -0.04 2.34 2.23 2o1xB1 GLU 351 HG3 0.02 0.11 -0.05 -0.04 2.34 2.37 2o1xB1 GLY 352 H 0.09 0.00 -0.21 -0.55 8.43 7.77 2o1xB1 GLY 352 HA2 0.21 0.08 0.23 -0.51 4.01 4.02 2o1xB1 GLY 352 HA3 0.24 -0.01 0.26 -0.51 4.01 3.99 2o1xB1 SER 353 H 0.21 0.29 -0.58 -0.55 8.46 7.83 2o1xB1 SER 353 HA 0.31 0.11 0.80 -0.75 4.49 4.96 2o1xB1 SER 353 HB2 0.25 0.09 -0.01 -0.04 3.95 4.24 2o1xB1 SER 353 HB3 0.30 0.03 0.06 -0.04 3.93 4.28 2o1xB1 GLY 354 H 0.17 0.47 -0.09 -0.55 8.43 8.44 2o1xB1 GLY 354 HA2 0.11 -0.02 0.31 -0.51 4.01 3.90 2o1xB1 GLY 354 HA3 0.15 0.22 0.42 -0.51 4.01 4.29 2o1xB1 LEU 355 H 0.16 0.57 0.03 -0.55 8.37 8.59 2o1xB1 LEU 355 HA 0.15 0.24 0.84 -0.75 4.35 4.82 2o1xB1 LEU 355 HB2 0.23 -0.05 0.05 -0.04 1.64 1.83 2o1xB1 LEU 355 HB3 0.23 -0.00 0.09 -0.04 1.64 1.92 2o1xB1 LEU 355 HG 0.31 0.05 -0.33 -0.04 1.64 1.63 2o1xB1 LEU 355 HD13 0.24 -0.01 -0.14 -0.04 0.93 0.98 2o1xB1 LEU 355 HD23 -0.10 0.04 -0.11 -0.04 0.89 0.68 2o1xB1 VAL 356 H 0.07 0.13 -0.28 -0.55 8.24 7.61 2o1xB1 VAL 356 HA -0.01 0.10 0.35 -0.75 4.13 3.81 2o1xB1 VAL 356 HB 0.03 -0.01 0.08 -0.04 2.12 2.17 2o1xB1 VAL 356 HG13 0.01 0.03 -0.12 -0.04 0.97 0.84 2o1xB1 VAL 356 HG23 0.05 -0.00 -0.06 -0.04 0.95 0.89 2o1xB1 GLU 357 H 0.03 0.13 -0.04 -0.55 8.60 8.18 2o1xB1 GLU 357 HA -0.03 0.10 0.41 -0.75 4.29 4.02 2o1xB1 GLU 357 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 2o1xB1 GLU 357 HB3 0.03 -0.01 0.06 -0.04 1.99 2.04 2o1xB1 GLU 357 HG2 0.03 0.05 -0.15 -0.04 2.34 2.23 2o1xB1 GLU 357 HG3 -0.03 -0.02 -0.18 -0.04 2.34 2.07 2o1xB1 PHE 358 H 0.16 0.05 -0.42 -0.55 8.34 7.57 2o1xB1 PHE 358 HA 0.07 0.10 0.28 -0.75 4.62 4.32 2o1xB1 PHE 358 HB2 0.01 0.03 0.04 -0.04 3.15 3.20 2o1xB1 PHE 358 HB3 0.02 -0.02 -0.01 -0.04 3.06 3.02 2o1xB1 PHE 358 HD2 0.07 -0.04 -0.41 -0.04 7.28 6.86 2o1xB1 PHE 358 HE2 0.02 0.09 -0.23 -0.04 7.38 7.22 2o1xB1 PHE 358 HZ -0.08 0.18 -0.03 -0.04 7.32 7.34 2o1xB1 SER 359 H -0.04 0.43 -0.35 -0.55 8.46 7.96 2o1xB1 SER 359 HA -0.33 0.08 0.36 -0.75 4.49 3.85 2o1xB1 SER 359 HB2 -0.58 -0.04 0.04 -0.04 3.95 3.33 2o1xB1 SER 359 HB3 -1.26 -0.09 0.07 -0.04 3.93 2.61 2o1xB1 ARG 360 H -0.13 0.30 -0.29 -0.55 8.46 7.78 2o1xB1 ARG 360 HA -0.14 0.11 0.67 -0.75 4.34 4.23 2o1xB1 ARG 360 HB2 -0.09 0.01 0.11 -0.04 1.90 1.89 2o1xB1 ARG 360 HB3 -0.09 -0.02 -0.00 -0.04 1.80 1.65 2o1xB1 ARG 360 HG2 -0.06 -0.00 -0.01 -0.04 1.67 1.55 2o1xB1 ARG 360 HG3 -0.08 -0.01 -0.10 -0.04 1.67 1.44 2o1xB1 ARG 360 HD2 -0.04 -0.06 -0.15 -0.04 3.22 2.93 2o1xB1 ARG 360 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.10 2o1xB1 VAL 361 H -0.25 0.51 -0.02 -0.55 8.24 7.93 2o1xB1 VAL 361 HA -0.30 0.10 0.67 -0.75 4.13 3.83 2o1xB1 VAL 361 HB -0.41 0.01 0.03 -0.04 2.12 1.71 2o1xB1 VAL 361 HG13 -0.60 0.00 -0.01 -0.04 0.97 0.32 2o1xB1 VAL 361 HG23 -0.14 -0.01 -0.03 -0.04 0.95 0.73 2o1xB1 HIS 362 H -0.44 0.42 -0.22 -0.55 8.41 7.63 2o1xB1 HIS 362 HA -0.25 0.20 0.72 -0.75 4.63 4.55 2o1xB1 HIS 362 HB2 -0.85 -0.01 0.11 -0.04 3.26 2.47 2o1xB1 HIS 362 HB3 -0.27 -0.00 0.08 -0.04 3.20 2.97 2o1xB1 HIS 362 HD2 -1.17 -0.03 -0.06 -0.04 6.97 5.66 2o1xB1 HIS 362 HE1 -0.08 -0.01 -0.21 -0.04 7.75 7.41 2o1xB1 PRO 363 HA -0.03 0.08 0.40 -0.51 4.44 4.38 2o1xB1 PRO 363 HB2 -0.21 -0.02 -0.00 -0.04 2.28 2.01 2o1xB1 PRO 363 HB3 -0.13 0.07 0.15 -0.04 2.02 2.06 2o1xB1 PRO 363 HG2 -0.59 -0.03 0.03 -0.04 2.03 1.40 2o1xB1 PRO 363 HG3 -0.25 0.04 0.03 -0.04 2.03 1.81 2o1xB1 PRO 363 HD2 -0.26 0.19 -0.20 -0.04 3.68 3.37 2o1xB1 PRO 363 HD3 -0.23 0.25 -0.38 -0.04 3.65 3.25 2o1xB1 HIS 364 H -0.18 0.12 -0.38 -0.55 8.41 7.43 2o1xB1 HIS 364 HA 0.04 0.10 0.55 -0.75 4.63 4.56 2o1xB1 HIS 364 HB2 0.01 0.05 0.01 -0.04 3.26 3.29 2o1xB1 HIS 364 HB3 0.04 0.03 0.15 -0.04 3.20 3.37 2o1xB1 HIS 364 HD2 0.00 0.04 0.01 -0.04 6.97 6.97 2o1xB1 HIS 364 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 2o1xB1 ARG 365 H -0.04 0.52 -0.38 -0.55 8.46 8.00 2o1xB1 ARG 365 HA -1.31 0.16 0.77 -0.75 4.34 3.21 2o1xB1 ARG 365 HB2 -0.08 -0.03 0.10 -0.04 1.90 1.85 2o1xB1 ARG 365 HB3 -0.26 0.15 0.30 -0.04 1.80 1.96 2o1xB1 ARG 365 HG2 -0.01 -0.19 -0.87 -0.04 1.67 0.57 2o1xB1 ARG 365 HG3 -0.01 0.00 -0.09 -0.04 1.67 1.53 2o1xB1 ARG 365 HD2 0.12 -0.04 0.00 -0.04 3.22 3.27 2o1xB1 ARG 365 HD3 0.09 -0.08 -0.02 -0.04 3.22 3.17 2o1xB1 TYR 366 H -0.03 0.34 0.01 -0.55 8.29 8.06 2o1xB1 TYR 366 HA 0.12 0.24 0.94 -0.75 4.56 5.11 2o1xB1 TYR 366 HB2 0.38 0.08 -0.12 -0.04 3.06 3.36 2o1xB1 TYR 366 HB3 0.08 0.10 0.10 -0.04 2.98 3.22 2o1xB1 TYR 366 HD2 0.16 0.09 -0.09 -0.04 7.15 7.26 2o1xB1 TYR 366 HE2 0.09 -0.06 -0.07 -0.04 6.85 6.76 2o1xB1 LEU 367 H -0.67 0.25 0.23 -0.55 8.37 7.63 2o1xB1 LEU 367 HA -0.18 0.07 0.59 -0.75 4.35 4.07 2o1xB1 LEU 367 HB2 0.25 0.22 -0.10 -0.04 1.64 1.97 2o1xB1 LEU 367 HB3 0.15 0.03 -0.05 -0.04 1.64 1.73 2o1xB1 LEU 367 HG -0.03 -0.17 -0.49 -0.04 1.64 0.90 2o1xB1 LEU 367 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 2o1xB1 LEU 367 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 2o1xB1 ASP 368 H -0.13 0.29 0.13 -0.55 8.40 8.14 2o1xB1 ASP 368 HA -0.11 0.20 1.01 -0.75 4.63 4.97 2o1xB1 ASP 368 HB2 0.05 0.06 0.06 -0.04 2.71 2.84 2o1xB1 ASP 368 HB3 0.04 0.09 0.21 -0.04 2.70 3.00 2o1xB1 VAL 369 H -0.04 0.48 0.25 -0.55 8.24 8.39 2o1xB1 VAL 369 HA -0.02 0.24 0.66 -0.75 4.13 4.26 2o1xB1 VAL 369 HB -0.02 -0.00 0.09 -0.04 2.12 2.14 2o1xB1 VAL 369 HG13 -0.02 0.05 -0.21 -0.04 0.97 0.75 2o1xB1 VAL 369 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.76 2o1xB1 GLY 370 H -0.01 -0.03 -0.32 -0.55 8.43 7.52 2o1xB1 GLY 370 HA2 -0.01 -0.04 0.24 -0.51 4.01 3.69 2o1xB1 GLY 370 HA3 -0.01 0.26 0.54 -0.51 4.01 4.28 2o1xB1 ILE 371 H -0.04 0.25 0.00 -0.55 8.25 7.91 2o1xB1 ILE 371 HA -0.14 0.14 0.41 -0.75 4.18 3.84 2o1xB1 ILE 371 HB -0.08 0.04 0.15 -0.04 1.89 1.96 2o1xB1 ILE 371 HG12 -0.12 0.02 -0.12 -0.04 1.49 1.23 2o1xB1 ILE 371 HG13 -0.05 0.09 -0.01 -0.04 1.21 1.20 2o1xB1 ILE 371 HG23 -0.23 -0.01 0.05 -0.04 0.93 0.70 2o1xB1 ILE 371 HD13 -0.08 -0.03 -0.24 -0.04 0.88 0.48 2o1xB1 ALA 372 H -0.06 0.53 -0.42 -0.55 8.40 7.91 2o1xB1 ALA 372 HA -0.04 0.06 0.79 -0.75 4.34 4.40 2o1xB1 ALA 372 HB3 -0.02 0.11 -0.06 -0.04 1.41 1.39 2o1xB1 GLU 373 H -0.05 0.22 -0.03 -0.55 8.60 8.20 2o1xB1 GLU 373 HA 0.01 0.06 0.29 -0.75 4.29 3.90 2o1xB1 GLU 373 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 2o1xB1 GLU 373 HB3 0.06 0.08 -0.12 -0.04 1.99 1.97 2o1xB1 GLU 373 HG2 0.08 0.09 -0.12 -0.04 2.34 2.35 2o1xB1 GLU 373 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 2o1xB1 GLU 374 H 0.00 0.05 -0.26 -0.55 8.60 7.84 2o1xB1 GLU 374 HA 0.02 0.06 0.38 -0.75 4.29 4.00 2o1xB1 GLU 374 HB2 -0.00 -0.05 0.04 -0.04 2.09 2.03 2o1xB1 GLU 374 HB3 -0.00 0.08 0.02 -0.04 1.99 2.05 2o1xB1 GLU 374 HG2 -0.00 0.06 0.07 -0.04 2.34 2.42 2o1xB1 GLU 374 HG3 0.01 0.19 0.10 -0.04 2.34 2.59 2o1xB1 VAL 375 H -0.00 0.15 -0.27 -0.55 8.24 7.56 2o1xB1 VAL 375 HA -0.00 0.09 0.39 -0.75 4.13 3.85 2o1xB1 VAL 375 HB -0.01 0.09 0.13 -0.04 2.12 2.29 2o1xB1 VAL 375 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 2o1xB1 VAL 375 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2o1xB1 ALA 376 H 0.00 0.35 -0.11 -0.55 8.40 8.09 2o1xB1 ALA 376 HA -0.01 0.05 0.35 -0.75 4.34 3.97 2o1xB1 ALA 376 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 2o1xB1 VAL 377 H 0.05 0.47 -0.16 -0.55 8.24 8.04 2o1xB1 VAL 377 HA 0.03 0.06 0.11 -0.75 4.13 3.58 2o1xB1 VAL 377 HB 0.09 0.01 0.07 -0.04 2.12 2.26 2o1xB1 VAL 377 HG13 0.20 0.01 -0.36 -0.04 0.97 0.78 2o1xB1 VAL 377 HG23 0.24 0.01 -0.05 -0.04 0.95 1.12 2o1xB1 THR 378 H 0.02 0.39 -0.10 -0.55 8.28 8.04 2o1xB1 THR 378 HA 0.03 0.13 0.47 -0.75 4.39 4.27 2o1xB1 THR 378 HB 0.01 0.03 0.03 -0.04 4.32 4.34 2o1xB1 THR 378 HG23 0.03 0.01 0.04 -0.04 1.22 1.25 2o1xB1 THR 379 H -0.01 0.42 -0.27 -0.55 8.28 7.86 2o1xB1 THR 379 HA -0.04 0.06 0.64 -0.75 4.39 4.29 2o1xB1 THR 379 HB -0.04 0.10 0.13 -0.04 4.32 4.47 2o1xB1 THR 379 HG23 -0.08 -0.02 -0.09 -0.04 1.22 0.99 2o1xB1 ALA 380 H -0.04 0.56 -0.08 -0.55 8.40 8.30 2o1xB1 ALA 380 HA -0.08 0.03 0.46 -0.75 4.34 3.99 2o1xB1 ALA 380 HB3 -0.09 0.05 -0.00 -0.04 1.41 1.33 2o1xB1 ALA 381 H -0.02 0.44 -0.18 -0.55 8.40 8.10 2o1xB1 ALA 381 HA -0.01 0.03 0.33 -0.75 4.34 3.94 2o1xB1 ALA 381 HB3 0.02 0.07 0.05 -0.04 1.41 1.51 2o1xB1 GLY 382 H -0.03 0.32 -0.43 -0.55 8.43 7.74 2o1xB1 GLY 382 HA2 -0.03 0.01 0.40 -0.51 4.01 3.88 2o1xB1 GLY 382 HA3 -0.04 0.02 0.30 -0.51 4.01 3.78 2o1xB1 MET 383 H -0.09 0.47 -0.06 -0.55 8.47 8.25 2o1xB1 MET 383 HA -0.10 0.00 0.37 -0.75 4.52 4.04 2o1xB1 MET 383 HB2 -0.12 0.12 0.12 -0.04 2.15 2.23 2o1xB1 MET 383 HB3 -0.14 -0.02 -0.03 -0.04 2.03 1.80 2o1xB1 MET 383 HG2 -0.37 -0.02 -0.01 -0.04 2.63 2.18 2o1xB1 MET 383 HG3 -0.22 0.06 0.03 -0.04 2.56 2.39 2o1xB1 MET 383 HE3 -0.98 -0.02 -0.15 -0.04 2.10 0.91 2o1xB1 ALA 384 H -0.04 0.50 -0.31 -0.55 8.40 8.00 2o1xB1 ALA 384 HA -0.01 0.32 0.37 -0.75 4.34 4.27 2o1xB1 ALA 384 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 2o1xB1 LEU 385 H -0.02 0.51 -0.10 -0.55 8.37 8.22 2o1xB1 LEU 385 HA -0.01 -0.00 0.47 -0.75 4.35 4.06 2o1xB1 LEU 385 HB2 -0.02 0.16 0.24 -0.04 1.64 1.98 2o1xB1 LEU 385 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 2o1xB1 LEU 385 HG -0.01 -0.08 0.06 -0.04 1.64 1.57 2o1xB1 LEU 385 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.94 2o1xB1 LEU 385 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.85 2o1xB1 GLN 386 H -0.02 0.35 -0.53 -0.55 8.47 7.72 2o1xB1 GLN 386 HA -0.01 0.09 0.81 -0.75 4.36 4.49 2o1xB1 GLN 386 HB2 -0.03 0.09 0.13 -0.04 2.15 2.30 2o1xB1 GLN 386 HB3 -0.02 -0.05 0.24 -0.04 2.02 2.14 2o1xB1 GLN 386 HG2 -0.02 -0.00 -0.07 -0.04 2.40 2.27 2o1xB1 GLN 386 HG3 -0.02 -0.07 0.02 -0.04 2.39 2.27 2o1xB1 GLN 386 HE21 -0.01 -0.05 0.04 -0.04 6.97 6.91 2o1xB1 GLN 386 HE22 -0.01 0.02 0.09 -0.04 7.69 7.75 2o1xB1 GLY 387 H -0.00 0.50 -0.26 -0.55 8.43 8.12 2o1xB1 GLY 387 HA2 0.00 0.00 0.34 -0.51 4.01 3.84 2o1xB1 GLY 387 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 2o1xB1 MET 388 H -0.00 0.39 -0.20 -0.55 8.47 8.11 2o1xB1 MET 388 HA 0.05 0.03 0.64 -0.75 4.52 4.49 2o1xB1 MET 388 HB2 -0.02 -0.08 -0.26 -0.04 2.15 1.75 2o1xB1 MET 388 HB3 0.06 0.02 0.04 -0.04 2.03 2.11 2o1xB1 MET 388 HG2 -0.02 0.08 -0.02 -0.04 2.63 2.62 2o1xB1 MET 388 HG3 -0.07 -0.12 -0.01 -0.04 2.56 2.32 2o1xB1 MET 388 HE3 0.28 -0.02 -0.08 -0.04 2.10 2.24 2o1xB1 ARG 389 H 0.10 0.88 0.15 -0.55 8.46 9.04 2o1xB1 ARG 389 HA 0.05 0.29 0.83 -0.75 4.34 4.75 2o1xB1 ARG 389 HB2 0.14 -0.14 -0.17 -0.04 1.90 1.69 2o1xB1 ARG 389 HB3 0.11 -0.02 0.08 -0.04 1.80 1.93 2o1xB1 ARG 389 HG2 0.06 0.05 -0.42 -0.04 1.67 1.32 2o1xB1 ARG 389 HG3 0.10 -0.09 -0.07 -0.04 1.67 1.57 2o1xB1 ARG 389 HD2 0.07 0.14 -0.00 -0.04 3.22 3.39 2o1xB1 ARG 389 HD3 0.04 0.07 -0.00 -0.04 3.22 3.29 2o1xB1 PRO 390 HA 0.13 0.09 0.51 -0.51 4.44 4.66 2o1xB1 PRO 390 HB2 -0.04 -0.12 -0.04 -0.04 2.28 2.03 2o1xB1 PRO 390 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 2o1xB1 PRO 390 HG2 -0.05 -0.04 0.09 -0.04 2.03 2.00 2o1xB1 PRO 390 HG3 -0.04 0.21 0.04 -0.04 2.03 2.20 2o1xB1 PRO 390 HD2 0.01 0.50 0.10 -0.04 3.68 4.24 2o1xB1 PRO 390 HD3 0.01 -0.00 -0.43 -0.04 3.65 3.18 2o1xB1 VAL 391 H 0.08 0.67 0.37 -0.55 8.24 8.82 2o1xB1 VAL 391 HA -0.04 0.34 1.09 -0.75 4.13 4.76 2o1xB1 VAL 391 HB 0.08 -0.08 0.13 -0.04 2.12 2.20 2o1xB1 VAL 391 HG13 0.18 -0.04 -0.26 -0.04 0.97 0.81 2o1xB1 VAL 391 HG23 0.06 0.03 -0.07 -0.04 0.95 0.93 2o1xB1 VAL 392 H -0.26 0.57 0.17 -0.55 8.24 8.17 2o1xB1 VAL 392 HA -0.05 0.12 0.84 -0.75 4.13 4.29 2o1xB1 VAL 392 HB -0.62 0.03 0.06 -0.04 2.12 1.55 2o1xB1 VAL 392 HG13 0.05 -0.05 -0.26 -0.04 0.97 0.68 2o1xB1 VAL 392 HG23 -0.19 0.01 -0.16 -0.04 0.95 0.57 2o1xB1 ALA 393 H 0.03 0.65 0.37 -0.55 8.40 8.91 2o1xB1 ALA 393 HA -0.06 0.25 0.97 -0.75 4.34 4.74 2o1xB1 ALA 393 HB3 0.13 -0.02 0.06 -0.04 1.41 1.53 2o1xB1 ILE 394 H 0.03 0.75 0.34 -0.55 8.25 8.81 2o1xB1 ILE 394 HA 0.16 -0.02 0.84 -0.75 4.18 4.40 2o1xB1 ILE 394 HB 0.13 0.08 -0.48 -0.04 1.89 1.58 2o1xB1 ILE 394 HG12 0.18 0.06 -0.15 -0.04 1.49 1.55 2o1xB1 ILE 394 HG13 0.17 -0.10 0.06 -0.04 1.21 1.30 2o1xB1 ILE 394 HG23 0.21 0.03 -0.17 -0.04 0.93 0.96 2o1xB1 ILE 394 HD13 0.14 0.00 -0.18 -0.04 0.88 0.80 2o1xB1 TYR 395 H 0.37 0.09 0.15 -0.55 8.29 8.36 2o1xB1 TYR 395 HA -0.07 0.24 0.71 -0.75 4.56 4.69 2o1xB1 TYR 395 HB2 -0.01 -0.11 0.14 -0.04 3.06 3.03 2o1xB1 TYR 395 HB3 -0.26 -0.02 0.05 -0.04 2.98 2.72 2o1xB1 TYR 395 HD2 -0.02 -0.04 -0.02 -0.04 7.15 7.02 2o1xB1 TYR 395 HE2 0.15 0.05 -0.13 -0.04 6.85 6.87 2o1xB1 SER 396 H -0.08 0.71 0.22 -0.55 8.46 8.76 2o1xB1 SER 396 HA 0.06 0.08 0.47 -0.75 4.49 4.35 2o1xB1 SER 396 HB2 -0.08 0.06 0.07 -0.04 3.95 3.96 2o1xB1 SER 396 HB3 -0.06 0.19 0.24 -0.04 3.93 4.27 2o1xB1 THR 397 H -0.13 0.23 -0.03 -0.55 8.28 7.80 2o1xB1 THR 397 HA 0.12 0.04 0.24 -0.75 4.39 4.04 2o1xB1 THR 397 HB 0.30 0.02 0.01 -0.04 4.32 4.62 2o1xB1 THR 397 HG23 0.12 0.02 -0.38 -0.04 1.22 0.94 2o1xB1 PHE 398 H -0.27 0.11 -0.42 -0.55 8.34 7.21 2o1xB1 PHE 398 HA -0.24 0.10 0.64 -0.75 4.62 4.37 2o1xB1 PHE 398 HB2 -0.05 0.05 0.12 -0.04 3.15 3.23 2o1xB1 PHE 398 HB3 -0.14 -0.04 0.12 -0.04 3.06 2.96 2o1xB1 PHE 398 HD2 -0.52 0.01 -0.02 -0.04 7.28 6.72 2o1xB1 PHE 398 HE2 -0.40 0.02 -0.01 -0.04 7.38 6.95 2o1xB1 PHE 398 HZ 0.01 0.05 -0.02 -0.04 7.32 7.31 2o1xB1 LEU 399 H 0.15 0.58 -0.14 -0.55 8.37 8.41 2o1xB1 LEU 399 HA 0.15 -0.00 0.26 -0.75 4.35 4.00 2o1xB1 LEU 399 HB2 0.17 0.06 -0.05 -0.04 1.64 1.78 2o1xB1 LEU 399 HB3 0.27 0.09 0.02 -0.04 1.64 1.98 2o1xB1 LEU 399 HG 0.28 -0.03 -0.20 -0.04 1.64 1.65 2o1xB1 LEU 399 HD13 0.15 0.00 -0.08 -0.04 0.93 0.96 2o1xB1 LEU 399 HD23 0.07 0.01 -0.11 -0.04 0.89 0.82 2o1xB1 GLN 400 H 0.11 0.30 -0.58 -0.55 8.47 7.75 2o1xB1 GLN 400 HA -0.45 0.02 0.36 -0.75 4.36 3.55 2o1xB1 GLN 400 HB2 0.10 0.18 0.13 -0.04 2.15 2.52 2o1xB1 GLN 400 HB3 -0.11 -0.02 0.01 -0.04 2.02 1.86 2o1xB1 GLN 400 HG2 -0.05 -0.06 -0.01 -0.04 2.40 2.24 2o1xB1 GLN 400 HG3 0.19 0.07 0.05 -0.04 2.39 2.66 2o1xB1 GLN 400 HE21 0.37 0.08 -0.04 -0.04 6.97 7.34 2o1xB1 GLN 400 HE22 0.47 -0.19 -0.06 -0.04 7.69 7.87 2o1xB1 ARG 401 H 0.05 0.35 -0.16 -0.55 8.46 8.15 2o1xB1 ARG 401 HA 0.01 0.04 0.41 -0.75 4.34 4.06 2o1xB1 ARG 401 HB2 0.03 0.32 0.16 -0.04 1.90 2.37 2o1xB1 ARG 401 HB3 0.01 -0.16 0.07 -0.04 1.80 1.67 2o1xB1 ARG 401 HG2 0.08 0.03 0.11 -0.04 1.67 1.85 2o1xB1 ARG 401 HG3 -0.03 -0.07 0.12 -0.04 1.67 1.64 2o1xB1 ARG 401 HD2 -0.00 -0.10 0.09 -0.04 3.22 3.17 2o1xB1 ARG 401 HD3 0.02 0.05 0.10 -0.04 3.22 3.35 2o1xB1 ALA 402 H 0.04 0.63 -0.63 -0.55 8.40 7.89 2o1xB1 ALA 402 HA 0.03 0.14 0.95 -0.75 4.34 4.71 2o1xB1 ALA 402 HB3 0.09 -0.01 -0.11 -0.04 1.41 1.33 2o1xB1 TYR 403 H 0.04 0.52 -0.09 -0.55 8.29 8.21 2o1xB1 TYR 403 HA -0.08 0.08 0.36 -0.75 4.56 4.16 2o1xB1 TYR 403 HB2 -0.38 0.06 0.15 -0.04 3.06 2.86 2o1xB1 TYR 403 HB3 -0.14 -0.06 0.14 -0.04 2.98 2.88 2o1xB1 TYR 403 HD2 -0.04 -0.05 -0.07 -0.04 7.15 6.96 2o1xB1 TYR 403 HE2 0.07 0.15 -0.06 -0.04 6.85 6.97 2o1xB1 ASP 404 H 0.04 0.14 -0.11 -0.55 8.40 7.92 2o1xB1 ASP 404 HA -0.24 0.11 0.40 -0.75 4.63 4.15 2o1xB1 ASP 404 HB2 -0.00 0.03 0.08 -0.04 2.71 2.78 2o1xB1 ASP 404 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.64 2o1xB1 GLN 405 H -0.01 0.04 -0.35 -0.55 8.47 7.60 2o1xB1 GLN 405 HA 0.03 0.02 0.43 -0.75 4.36 4.08 2o1xB1 GLN 405 HB2 0.05 0.06 0.13 -0.04 2.15 2.35 2o1xB1 GLN 405 HB3 0.06 0.01 -0.02 -0.04 2.02 2.03 2o1xB1 GLN 405 HG2 0.02 0.11 0.15 -0.04 2.40 2.64 2o1xB1 GLN 405 HG3 0.01 0.04 0.04 -0.04 2.39 2.43 2o1xB1 GLN 405 HE21 -0.02 0.01 0.00 -0.04 6.97 6.93 2o1xB1 GLN 405 HE22 -0.03 0.07 -0.04 -0.04 7.69 7.66 2o1xB1 VAL 406 H 0.00 0.63 -0.10 -0.55 8.24 8.22 2o1xB1 VAL 406 HA 0.09 0.05 0.51 -0.75 4.13 4.02 2o1xB1 VAL 406 HB -0.07 0.09 0.10 -0.04 2.12 2.20 2o1xB1 VAL 406 HG13 -0.17 0.01 -0.10 -0.04 0.97 0.67 2o1xB1 VAL 406 HG23 -0.01 0.05 -0.05 -0.04 0.95 0.89 2o1xB1 LEU 407 H -0.20 0.53 -0.03 -0.55 8.37 8.13 2o1xB1 LEU 407 HA -0.09 0.10 0.34 -0.75 4.35 3.94 2o1xB1 LEU 407 HB2 -0.46 0.02 0.08 -0.04 1.64 1.24 2o1xB1 LEU 407 HB3 -0.24 -0.07 0.16 -0.04 1.64 1.46 2o1xB1 LEU 407 HG -0.09 0.05 0.02 -0.04 1.64 1.58 2o1xB1 LEU 407 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 2o1xB1 LEU 407 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.60 2o1xB1 HIS 408 H 0.04 0.77 0.11 -0.55 8.41 8.78 2o1xB1 HIS 408 HA -0.04 0.11 0.47 -0.75 4.63 4.42 2o1xB1 HIS 408 HB2 -0.05 -0.05 0.06 -0.04 3.26 3.19 2o1xB1 HIS 408 HB3 -0.04 0.04 0.11 -0.04 3.20 3.27 2o1xB1 HIS 408 HD2 -0.02 -0.01 -0.01 -0.04 6.97 6.88 2o1xB1 HIS 408 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.63 2o1xB1 ASP 409 H 0.12 0.25 0.03 -0.55 8.40 8.25 2o1xB1 ASP 409 HA 0.06 0.13 0.54 -0.75 4.63 4.61 2o1xB1 ASP 409 HB2 0.08 0.19 0.11 -0.04 2.71 3.05 2o1xB1 ASP 409 HB3 0.07 -0.00 0.07 -0.04 2.70 2.80 2o1xB1 VAL 410 H 0.04 0.18 -0.22 -0.55 8.24 7.69 2o1xB1 VAL 410 HA 0.03 0.16 0.90 -0.75 4.13 4.46 2o1xB1 VAL 410 HB 0.09 0.19 0.23 -0.04 2.12 2.59 2o1xB1 VAL 410 HG13 0.14 -0.00 -0.15 -0.04 0.97 0.92 2o1xB1 VAL 410 HG23 0.15 -0.02 -0.16 -0.04 0.95 0.88 2o1xB1 ALA 411 H 0.00 0.49 0.11 -0.55 8.40 8.45 2o1xB1 ALA 411 HA 0.01 0.09 0.27 -0.75 4.34 3.95 2o1xB1 ALA 411 HB3 -0.01 0.09 0.10 -0.04 1.41 1.55 2o1xB1 ILE 412 H -0.04 0.19 -0.15 -0.55 8.25 7.70 2o1xB1 ILE 412 HA -0.03 0.05 0.40 -0.75 4.18 3.85 2o1xB1 ILE 412 HB -0.13 0.10 0.11 -0.04 1.89 1.94 2o1xB1 ILE 412 HG12 -0.06 -0.04 0.07 -0.04 1.49 1.42 2o1xB1 ILE 412 HG13 -0.08 0.24 0.26 -0.04 1.21 1.58 2o1xB1 ILE 412 HG23 -0.09 -0.02 -0.07 -0.04 0.93 0.71 2o1xB1 ILE 412 HD13 -0.20 -0.02 0.06 -0.04 0.88 0.68 2o1xB1 GLU 413 H -0.02 0.14 -0.30 -0.55 8.60 7.87 2o1xB1 GLU 413 HA 0.01 0.16 0.70 -0.75 4.29 4.39 2o1xB1 GLU 413 HB2 -0.01 0.04 0.00 -0.04 2.09 2.08 2o1xB1 GLU 413 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 2o1xB1 GLU 413 HG2 -0.05 -0.05 -0.12 -0.04 2.34 2.08 2o1xB1 GLU 413 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 2o1xB1 HIS 414 H 0.07 0.26 -0.62 -0.55 8.41 7.58 2o1xB1 HIS 414 HA -0.03 0.09 0.33 -0.75 4.63 4.26 2o1xB1 HIS 414 HB2 -0.03 -0.02 -0.23 -0.04 3.26 2.94 2o1xB1 HIS 414 HB3 -0.02 0.02 0.01 -0.04 3.20 3.17 2o1xB1 HIS 414 HD2 -0.02 -0.09 -0.05 -0.04 6.97 6.76 2o1xB1 HIS 414 HE1 -0.13 0.03 0.14 -0.04 7.75 7.75 2o1xB1 LEU 415 H 0.00 0.31 -0.16 -0.55 8.37 7.98 2o1xB1 LEU 415 HA -0.00 0.09 0.29 -0.75 4.35 3.98 2o1xB1 LEU 415 HB2 0.01 -0.07 0.06 -0.04 1.64 1.60 2o1xB1 LEU 415 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.58 2o1xB1 LEU 415 HG 0.01 -0.04 -0.06 -0.04 1.64 1.50 2o1xB1 LEU 415 HD13 0.00 0.03 0.10 -0.04 0.93 1.01 2o1xB1 LEU 415 HD23 0.01 0.04 -0.11 -0.04 0.89 0.79 2o1xB1 ASN 416 H -0.00 0.15 0.07 -0.55 8.53 8.20 2o1xB1 ASN 416 HA 0.01 0.31 0.50 -0.75 4.76 4.83 2o1xB1 ASN 416 HB2 0.01 0.01 0.25 -0.04 2.88 3.11 2o1xB1 ASN 416 HB3 0.02 0.03 0.20 -0.04 2.79 3.01 2o1xB1 ASN 416 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.92 2o1xB1 ASN 416 HD22 0.01 0.08 0.05 -0.04 7.74 7.84 2o1xB1 VAL 417 H 0.02 0.41 -0.18 -0.55 8.24 7.94 2o1xB1 VAL 417 HA -0.06 0.37 0.91 -0.75 4.13 4.60 2o1xB1 VAL 417 HB 0.01 -0.05 -0.02 -0.04 2.12 2.02 2o1xB1 VAL 417 HG13 -0.52 -0.03 -0.25 -0.04 0.97 0.13 2o1xB1 VAL 417 HG23 -0.03 -0.00 -0.41 -0.04 0.95 0.46 2o1xB1 THR 418 H -0.04 0.54 0.17 -0.55 8.28 8.40 2o1xB1 THR 418 HA 0.17 0.20 0.95 -0.75 4.39 4.96 2o1xB1 THR 418 HB 0.02 -0.01 0.13 -0.04 4.32 4.41 2o1xB1 THR 418 HG23 0.12 -0.04 -0.24 -0.04 1.22 1.01 2o1xB1 PHE 419 H 0.42 0.85 0.44 -0.55 8.34 9.50 2o1xB1 PHE 419 HA 0.04 0.22 0.99 -0.75 4.62 5.12 2o1xB1 PHE 419 HB2 0.06 -0.05 0.26 -0.04 3.15 3.38 2o1xB1 PHE 419 HB3 0.03 -0.10 -0.02 -0.04 3.06 2.93 2o1xB1 PHE 419 HD2 0.05 0.09 -0.05 -0.04 7.28 7.33 2o1xB1 PHE 419 HE2 0.03 0.01 -0.09 -0.04 7.38 7.30 2o1xB1 PHE 419 HZ 0.03 -0.00 -0.10 -0.04 7.32 7.20 2o1xB1 CYS 420 H 0.01 0.64 0.24 -0.55 8.50 8.84 2o1xB1 CYS 420 HA 0.05 0.23 1.06 -0.75 4.58 5.16 2o1xB1 CYS 420 HB2 -0.49 -0.03 0.12 -0.04 2.97 2.53 2o1xB1 CYS 420 HB3 -0.44 -0.07 0.02 -0.04 2.97 2.43 2o1xB1 ILE 421 H -0.17 0.81 0.27 -0.55 8.25 8.62 2o1xB1 ILE 421 HA -0.13 0.47 0.89 -0.75 4.18 4.65 2o1xB1 ILE 421 HB -0.17 -0.01 0.07 -0.04 1.89 1.74 2o1xB1 ILE 421 HG12 0.06 0.02 -0.16 -0.04 1.49 1.37 2o1xB1 ILE 421 HG13 0.08 -0.03 -0.38 -0.04 1.21 0.84 2o1xB1 ILE 421 HG23 -0.11 -0.03 -0.13 -0.04 0.93 0.62 2o1xB1 ILE 421 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.67 2o1xB1 ASP 422 H -0.22 0.33 0.19 -0.55 8.40 8.15 2o1xB1 ASP 422 HA -0.81 0.24 0.72 -0.75 4.63 4.03 2o1xB1 ASP 422 HB2 -0.11 0.09 -0.03 -0.04 2.71 2.61 2o1xB1 ASP 422 HB3 -0.36 -0.09 -0.07 -0.04 2.70 2.13 2o1xB1 ARG 423 H -0.30 0.18 0.11 -0.55 8.46 7.90 2o1xB1 ARG 423 HA -0.21 -0.16 0.43 -0.75 4.34 3.64 2o1xB1 ARG 423 HB2 -0.63 -0.01 0.04 -0.04 1.90 1.26 2o1xB1 ARG 423 HB3 -0.20 0.02 0.37 -0.04 1.80 1.95 2o1xB1 ARG 423 HG2 -0.22 0.00 0.10 -0.04 1.67 1.51 2o1xB1 ARG 423 HG3 -0.17 0.00 0.18 -0.04 1.67 1.64 2o1xB1 ARG 423 HD2 -0.44 -0.02 0.09 -0.04 3.22 2.80 2o1xB1 ARG 423 HD3 -1.85 -0.02 -0.04 -0.04 3.22 1.27 2o1xB1 ALA 424 H -0.26 0.45 -0.14 -0.55 8.40 7.90 2o1xB1 ALA 424 HA -0.14 0.07 0.74 -0.75 4.34 4.25 2o1xB1 ALA 424 HB3 -0.23 -0.01 -0.11 -0.04 1.41 1.02 2o1xB1 GLY 425 H -0.10 1.07 0.41 -0.55 8.43 9.26 2o1xB1 GLY 425 HA2 -0.07 0.19 0.24 -0.51 4.01 3.86 2o1xB1 GLY 425 HA3 -0.04 0.05 0.72 -0.51 4.01 4.23 2o1xB1 ILE 426 H 0.08 0.11 0.05 -0.55 8.25 7.95 2o1xB1 ILE 426 HA 0.00 -0.03 0.55 -0.75 4.18 3.95 2o1xB1 ILE 426 HB -0.03 0.03 0.12 -0.04 1.89 1.98 2o1xB1 ILE 426 HG12 -0.02 0.07 -0.01 -0.04 1.49 1.48 2o1xB1 ILE 426 HG13 0.01 -0.03 0.03 -0.04 1.21 1.17 2o1xB1 ILE 426 HG23 -0.11 -0.06 -0.08 -0.04 0.93 0.64 2o1xB1 ILE 426 HD13 0.04 0.02 -0.10 -0.04 0.88 0.80 2o1xB1 VAL 427 H 0.03 0.06 0.18 -0.55 8.24 7.96 2o1xB1 VAL 427 HA -0.01 0.23 0.92 -0.75 4.13 4.52 2o1xB1 VAL 427 HB 0.03 -0.01 0.16 -0.04 2.12 2.26 2o1xB1 VAL 427 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.97 2o1xB1 VAL 427 HG23 0.11 -0.04 -0.27 -0.04 0.95 0.71 2o1xB1 GLY 428 H 0.02 0.02 0.06 -0.55 8.43 7.99 2o1xB1 GLY 428 HA2 -0.00 0.13 0.29 -0.51 4.01 3.93 2o1xB1 GLY 428 HA3 0.01 0.05 0.65 -0.51 4.01 4.21 2o1xB1 ALA 429 H 0.03 0.24 0.27 -0.55 8.40 8.40 2o1xB1 ALA 429 HA 0.08 0.11 0.31 -0.75 4.34 4.09 2o1xB1 ALA 429 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2o1xB1 ASP 430 H 0.06 0.05 -0.21 -0.55 8.40 7.76 2o1xB1 ASP 430 HA 0.08 0.13 0.51 -0.75 4.63 4.59 2o1xB1 ASP 430 HB2 0.03 -0.05 -0.05 -0.04 2.71 2.59 2o1xB1 ASP 430 HB3 -0.32 -0.01 0.02 -0.04 2.70 2.34 2o1xB1 GLY 431 H 0.14 0.18 -0.41 -0.55 8.43 7.80 2o1xB1 GLY 431 HA2 0.17 0.25 0.13 -0.51 4.01 4.05 2o1xB1 GLY 431 HA3 0.24 0.01 0.27 -0.51 4.01 4.02 2o1xB1 ALA 432 H 0.16 0.14 0.14 -0.55 8.40 8.30 2o1xB1 ALA 432 HA 0.18 0.01 0.23 -0.75 4.34 4.01 2o1xB1 ALA 432 HB3 -0.06 0.02 0.04 -0.04 1.41 1.36 2o1xB1 THR 433 H 0.12 0.17 -0.16 -0.55 8.28 7.86 2o1xB1 THR 433 HA -0.12 0.08 0.32 -0.75 4.39 3.91 2o1xB1 THR 433 HB -0.04 -0.17 -0.01 -0.04 4.32 4.07 2o1xB1 THR 433 HG23 -0.07 0.05 -0.20 -0.04 1.22 0.96 2o1xB1 HIS 434 H 0.29 0.52 -0.46 -0.55 8.41 8.21 2o1xB1 HIS 434 HA 0.08 0.20 1.00 -0.75 4.63 5.16 2o1xB1 HIS 434 HB2 0.15 -0.00 -0.17 -0.04 3.26 3.20 2o1xB1 HIS 434 HB3 0.08 -0.07 0.02 -0.04 3.20 3.19 2o1xB1 HIS 434 HD2 0.22 -0.05 -0.03 -0.04 6.97 7.07 2o1xB1 HIS 434 HE1 -0.31 -0.02 -0.11 -0.04 7.75 7.27 2o1xB1 ASN 435 H 0.18 0.34 -0.04 -0.55 8.53 8.47 2o1xB1 ASN 435 HA 0.07 -0.06 0.61 -0.75 4.76 4.63 2o1xB1 ASN 435 HB2 0.14 0.10 0.13 -0.04 2.88 3.21 2o1xB1 ASN 435 HB3 0.03 -0.01 -0.04 -0.04 2.79 2.73 2o1xB1 ASN 435 HD21 0.09 0.07 -0.04 -0.04 7.03 7.11 2o1xB1 ASN 435 HD22 0.12 0.05 -0.05 -0.04 7.74 7.82 2o1xB1 GLY 436 H 0.00 0.39 0.34 -0.55 8.43 8.62 2o1xB1 GLY 436 HA2 0.07 -0.04 0.38 -0.51 4.01 3.92 2o1xB1 GLY 436 HA3 -0.03 0.19 0.60 -0.51 4.01 4.26 2o1xB1 VAL 437 H -0.06 0.52 0.21 -0.55 8.24 8.36 2o1xB1 VAL 437 HA -0.20 0.16 0.45 -0.75 4.13 3.78 2o1xB1 VAL 437 HB -0.28 0.20 -0.20 -0.04 2.12 1.81 2o1xB1 VAL 437 HG13 -0.93 -0.02 -0.02 -0.04 0.97 -0.05 2o1xB1 VAL 437 HG23 -0.11 -0.02 -0.41 -0.04 0.95 0.37 2o1xB1 PHE 438 H 0.08 0.01 -0.07 -0.55 8.34 7.81 2o1xB1 PHE 438 HA 0.02 0.25 1.01 -0.75 4.62 5.15 2o1xB1 PHE 438 HB2 0.32 0.00 -0.02 -0.04 3.15 3.40 2o1xB1 PHE 438 HB3 0.25 0.07 0.00 -0.04 3.06 3.34 2o1xB1 PHE 438 HD2 0.08 0.01 -0.03 -0.04 7.28 7.30 2o1xB1 PHE 438 HE2 0.05 0.07 -0.05 -0.04 7.38 7.41 2o1xB1 PHE 438 HZ -0.13 0.01 -0.09 -0.04 7.32 7.08 2o1xB1 ASP 439 H -0.00 0.08 0.01 -0.55 8.40 7.94 2o1xB1 ASP 439 HA -0.81 0.12 0.37 -0.75 4.63 3.55 2o1xB1 ASP 439 HB2 -0.15 -0.08 -0.07 -0.04 2.71 2.37 2o1xB1 ASP 439 HB3 -0.19 0.12 -0.08 -0.04 2.70 2.50 2o1xB1 LEU 440 H -0.16 0.07 -0.34 -0.55 8.37 7.40 2o1xB1 LEU 440 HA -0.10 0.13 0.09 -0.75 4.35 3.72 2o1xB1 LEU 440 HB2 -0.04 -0.03 -0.10 -0.04 1.64 1.43 2o1xB1 LEU 440 HB3 0.00 0.08 -0.05 -0.04 1.64 1.64 2o1xB1 LEU 440 HG -0.11 -0.08 -0.11 -0.04 1.64 1.30 2o1xB1 LEU 440 HD13 -0.09 0.00 -0.13 -0.04 0.93 0.67 2o1xB1 LEU 440 HD23 -0.09 0.02 -0.20 -0.04 0.89 0.57 2o1xB1 SER 441 H -0.08 0.24 -0.39 -0.55 8.46 7.69 2o1xB1 SER 441 HA 0.02 0.52 0.91 -0.75 4.49 5.18 2o1xB1 SER 441 HB2 0.14 -0.07 0.09 -0.04 3.95 4.07 2o1xB1 SER 441 HB3 0.08 0.05 -0.01 -0.04 3.93 4.00 2o1xB1 PHE 442 H -0.09 0.36 0.04 -0.55 8.34 8.09 2o1xB1 PHE 442 HA 0.04 0.14 0.26 -0.75 4.62 4.31 2o1xB1 PHE 442 HB2 -0.20 0.03 0.01 -0.04 3.15 2.95 2o1xB1 PHE 442 HB3 -0.09 -0.03 -0.01 -0.04 3.06 2.89 2o1xB1 PHE 442 HD2 0.14 0.05 -0.34 -0.04 7.28 7.09 2o1xB1 PHE 442 HE2 0.08 -0.06 -0.17 -0.04 7.38 7.20 2o1xB1 PHE 442 HZ 0.05 -0.01 -0.18 -0.04 7.32 7.13 2o1xB1 LEU 443 H -0.54 0.43 -0.00 -0.55 8.37 7.71 2o1xB1 LEU 443 HA 0.12 0.07 0.49 -0.75 4.35 4.27 2o1xB1 LEU 443 HB2 -0.18 0.04 -0.04 -0.04 1.64 1.41 2o1xB1 LEU 443 HB3 -0.08 0.10 -0.12 -0.04 1.64 1.50 2o1xB1 LEU 443 HG -0.56 -0.11 0.02 -0.04 1.64 0.95 2o1xB1 LEU 443 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.57 2o1xB1 LEU 443 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 2o1xB1 ARG 444 H -0.03 0.09 -0.54 -0.55 8.46 7.43 2o1xB1 ARG 444 HA 0.03 0.03 0.19 -0.75 4.34 3.84 2o1xB1 ARG 444 HB2 0.02 0.24 0.05 -0.04 1.90 2.16 2o1xB1 ARG 444 HB3 0.04 0.04 -0.05 -0.04 1.80 1.79 2o1xB1 ARG 444 HG2 0.05 -0.03 -0.02 -0.04 1.67 1.64 2o1xB1 ARG 444 HG3 0.06 -0.12 -0.06 -0.04 1.67 1.52 2o1xB1 ARG 444 HD2 0.08 -0.15 -0.11 -0.04 3.22 3.00 2o1xB1 ARG 444 HD3 0.05 0.22 0.05 -0.04 3.22 3.49 2o1xB1 SER 445 H 0.10 0.25 -0.40 -0.55 8.46 7.87 2o1xB1 SER 445 HA 0.06 0.02 0.35 -0.75 4.49 4.17 2o1xB1 SER 445 HB2 0.17 0.10 0.04 -0.04 3.95 4.21 2o1xB1 SER 445 HB3 0.13 -0.06 -0.06 -0.04 3.93 3.90 2o1xB1 ILE 446 H 0.08 0.47 -0.46 -0.55 8.25 7.78 2o1xB1 ILE 446 HA 0.03 0.07 0.62 -0.75 4.18 4.14 2o1xB1 ILE 446 HB 0.01 0.07 0.11 -0.04 1.89 2.04 2o1xB1 ILE 446 HG12 0.03 -0.08 -0.06 -0.04 1.49 1.34 2o1xB1 ILE 446 HG13 0.18 0.22 0.08 -0.04 1.21 1.66 2o1xB1 ILE 446 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.74 2o1xB1 ILE 446 HD13 0.04 -0.07 -0.07 -0.04 0.88 0.74 2o1xB1 PRO 447 HA 0.01 -0.03 0.37 -0.51 4.44 4.28 2o1xB1 PRO 447 HB2 -0.01 0.08 0.01 -0.04 2.28 2.32 2o1xB1 PRO 447 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 2o1xB1 PRO 447 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2o1xB1 PRO 447 HG3 -0.00 -0.00 0.10 -0.04 2.03 2.09 2o1xB1 PRO 447 HD2 0.01 -0.00 0.28 -0.04 3.68 3.92 2o1xB1 PRO 447 HD3 0.02 0.25 0.27 -0.04 3.65 4.14 2o1xB1 GLY 448 H 0.00 0.10 0.17 -0.55 8.43 8.15 2o1xB1 GLY 448 HA2 0.04 -0.04 0.30 -0.51 4.01 3.80 2o1xB1 GLY 448 HA3 0.12 0.11 0.25 -0.51 4.01 3.98 2o1xB1 VAL 449 H -0.02 0.42 -0.30 -0.55 8.24 7.78 2o1xB1 VAL 449 HA -0.14 0.19 0.72 -0.75 4.13 4.15 2o1xB1 VAL 449 HB -0.03 0.14 0.07 -0.04 2.12 2.27 2o1xB1 VAL 449 HG13 -0.09 -0.06 -0.27 -0.04 0.97 0.52 2o1xB1 VAL 449 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 2o1xB1 ARG 450 H -0.36 0.69 0.19 -0.55 8.46 8.43 2o1xB1 ARG 450 HA 0.04 0.09 0.64 -0.75 4.34 4.36 2o1xB1 ARG 450 HB2 -1.06 0.25 0.19 -0.04 1.90 1.24 2o1xB1 ARG 450 HB3 -0.16 -0.09 0.01 -0.04 1.80 1.51 2o1xB1 ARG 450 HG2 -0.17 -0.03 -0.03 -0.04 1.67 1.39 2o1xB1 ARG 450 HG3 -0.00 -0.05 -0.25 -0.04 1.67 1.33 2o1xB1 ARG 450 HD2 -0.32 -0.04 -0.06 -0.04 3.22 2.75 2o1xB1 ARG 450 HD3 -0.15 -0.09 -0.17 -0.04 3.22 2.76 2o1xB1 ILE 451 H 0.41 0.31 0.26 -0.55 8.25 8.68 2o1xB1 ILE 451 HA 0.30 0.28 1.00 -0.75 4.18 5.01 2o1xB1 ILE 451 HB 0.16 -0.20 0.08 -0.04 1.89 1.89 2o1xB1 ILE 451 HG12 0.03 -0.01 -0.36 -0.04 1.49 1.11 2o1xB1 ILE 451 HG13 0.09 0.15 -0.53 -0.04 1.21 0.88 2o1xB1 ILE 451 HG23 0.04 -0.03 -0.23 -0.04 0.93 0.67 2o1xB1 ILE 451 HD13 0.02 -0.00 -0.34 -0.04 0.88 0.53 2o1xB1 GLY 452 H 0.33 0.65 0.41 -0.55 8.43 9.28 2o1xB1 GLY 452 HA2 -0.07 0.15 1.06 -0.51 4.01 4.64 2o1xB1 GLY 452 HA3 -0.18 0.05 0.43 -0.51 4.01 3.80 2o1xB1 LEU 453 H -0.34 0.83 0.27 -0.55 8.37 8.58 2o1xB1 LEU 453 HA -0.18 0.26 0.94 -0.75 4.35 4.61 2o1xB1 LEU 453 HB2 -0.28 -0.02 0.12 -0.04 1.64 1.42 2o1xB1 LEU 453 HB3 -0.26 -0.08 -0.05 -0.04 1.64 1.21 2o1xB1 LEU 453 HG -0.19 0.07 -0.10 -0.04 1.64 1.37 2o1xB1 LEU 453 HD13 -0.16 0.00 -0.33 -0.04 0.93 0.40 2o1xB1 LEU 453 HD23 -0.27 -0.05 -0.21 -0.04 0.89 0.32 2o1xB1 PRO 454 HA -0.14 0.08 0.48 -0.51 4.44 4.35 2o1xB1 PRO 454 HB2 0.21 0.05 -0.08 -0.04 2.28 2.41 2o1xB1 PRO 454 HB3 0.03 0.14 -0.28 -0.04 2.02 1.88 2o1xB1 PRO 454 HG2 -0.46 -0.04 0.03 -0.04 2.03 1.52 2o1xB1 PRO 454 HG3 0.00 0.06 -0.03 -0.04 2.03 2.02 2o1xB1 PRO 454 HD2 -0.23 0.30 0.22 -0.04 3.68 3.93 2o1xB1 PRO 454 HD3 -0.06 0.19 0.02 -0.04 3.65 3.76 2o1xB1 LYS 455 H -0.05 0.17 0.21 -0.55 8.42 8.20 2o1xB1 LYS 455 HA -0.01 0.03 0.52 -0.75 4.32 4.10 2o1xB1 LYS 455 HB2 -0.03 0.04 0.09 -0.04 1.87 1.93 2o1xB1 LYS 455 HB3 -0.07 0.04 0.16 -0.04 1.79 1.89 2o1xB1 LYS 455 HG2 0.02 -0.18 0.01 -0.04 1.46 1.26 2o1xB1 LYS 455 HG3 0.00 0.01 -0.22 -0.04 1.46 1.21 2o1xB1 LYS 455 HD2 -0.05 0.04 0.05 -0.04 1.69 1.69 2o1xB1 LYS 455 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2o1xB1 LYS 455 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2o1xB1 LYS 455 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2o1xB1 ASP 456 H 0.20 0.12 -0.12 -0.55 8.40 8.06 2o1xB1 ASP 456 HA 0.08 0.19 0.60 -0.75 4.63 4.75 2o1xB1 ASP 456 HB2 -0.09 -0.07 0.16 -0.04 2.71 2.67 2o1xB1 ASP 456 HB3 0.00 0.20 -0.16 -0.04 2.70 2.70 2o1xB1 ALA 457 H -0.24 0.26 0.13 -0.55 8.40 7.99 2o1xB1 ALA 457 HA -0.12 0.08 0.36 -0.75 4.34 3.91 2o1xB1 ALA 457 HB3 -0.20 0.05 0.08 -0.04 1.41 1.30 2o1xB1 ALA 458 H -0.09 0.11 -0.06 -0.55 8.40 7.82 2o1xB1 ALA 458 HA -0.12 0.17 0.36 -0.75 4.34 3.99 2o1xB1 ALA 458 HB3 -0.05 0.02 0.02 -0.04 1.41 1.37 2o1xB1 GLU 459 H 0.01 -0.02 -0.42 -0.55 8.60 7.63 2o1xB1 GLU 459 HA 0.02 0.16 0.37 -0.75 4.29 4.09 2o1xB1 GLU 459 HB2 -0.00 0.00 0.07 -0.04 2.09 2.12 2o1xB1 GLU 459 HB3 0.03 -0.15 0.11 -0.04 1.99 1.93 2o1xB1 GLU 459 HG2 -0.13 0.06 0.01 -0.04 2.34 2.24 2o1xB1 GLU 459 HG3 -0.05 0.11 0.04 -0.04 2.34 2.40 2o1xB1 LEU 460 H 0.12 0.36 -0.16 -0.55 8.37 8.14 2o1xB1 LEU 460 HA 0.12 0.02 0.40 -0.75 4.35 4.14 2o1xB1 LEU 460 HB2 0.39 -0.05 0.04 -0.04 1.64 1.98 2o1xB1 LEU 460 HB3 0.13 0.11 0.21 -0.04 1.64 2.05 2o1xB1 LEU 460 HG 0.12 0.09 -0.26 -0.04 1.64 1.55 2o1xB1 LEU 460 HD13 0.16 -0.00 -0.08 -0.04 0.93 0.96 2o1xB1 LEU 460 HD23 0.10 -0.03 -0.13 -0.04 0.89 0.79 2o1xB1 ARG 461 H -0.03 0.60 -0.05 -0.55 8.46 8.42 2o1xB1 ARG 461 HA 0.04 -0.02 0.30 -0.75 4.34 3.91 2o1xB1 ARG 461 HB2 -0.25 0.04 0.18 -0.04 1.90 1.83 2o1xB1 ARG 461 HB3 -0.63 0.11 0.08 -0.04 1.80 1.33 2o1xB1 ARG 461 HG2 -1.24 0.01 0.08 -0.04 1.67 0.47 2o1xB1 ARG 461 HG3 -0.29 -0.12 0.05 -0.04 1.67 1.28 2o1xB1 ARG 461 HD2 -0.30 -0.16 -0.13 -0.04 3.22 2.59 2o1xB1 ARG 461 HD3 -0.63 0.24 0.06 -0.04 3.22 2.85 2o1xB1 GLY 462 H 0.08 0.43 -0.19 -0.55 8.43 8.21 2o1xB1 GLY 462 HA2 0.28 0.21 0.33 -0.51 4.01 4.32 2o1xB1 GLY 462 HA3 0.16 -0.03 0.21 -0.51 4.01 3.84 2o1xB1 MET 463 H 0.14 0.54 -0.09 -0.55 8.47 8.52 2o1xB1 MET 463 HA 0.41 -0.01 0.39 -0.75 4.52 4.56 2o1xB1 MET 463 HB2 0.16 0.10 0.15 -0.04 2.15 2.52 2o1xB1 MET 463 HB3 0.37 -0.02 -0.03 -0.04 2.03 2.30 2o1xB1 MET 463 HG2 -0.24 -0.01 -0.02 -0.04 2.63 2.31 2o1xB1 MET 463 HG3 -0.05 0.03 0.02 -0.04 2.56 2.51 2o1xB1 MET 463 HE3 -0.73 -0.01 -0.17 -0.04 2.10 1.16 2o1xB1 LEU 464 H 0.20 0.59 -0.20 -0.55 8.37 8.42 2o1xB1 LEU 464 HA 0.07 -0.02 0.35 -0.75 4.35 4.00 2o1xB1 LEU 464 HB2 0.19 -0.10 -0.02 -0.04 1.64 1.66 2o1xB1 LEU 464 HB3 0.28 0.14 0.14 -0.04 1.64 2.16 2o1xB1 LEU 464 HG -0.46 0.08 -0.30 -0.04 1.64 0.92 2o1xB1 LEU 464 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2o1xB1 LEU 464 HD23 0.29 -0.03 -0.13 -0.04 0.89 0.98 2o1xB1 LYS 465 H 0.20 0.74 0.07 -0.55 8.42 8.88 2o1xB1 LYS 465 HA -1.08 -0.02 0.35 -0.75 4.32 2.83 2o1xB1 LYS 465 HB2 0.47 -0.05 0.04 -0.04 1.87 2.29 2o1xB1 LYS 465 HB3 0.29 0.08 0.15 -0.04 1.79 2.27 2o1xB1 LYS 465 HG2 0.24 0.02 -0.26 -0.04 1.46 1.42 2o1xB1 LYS 465 HG3 0.42 -0.05 -0.05 -0.04 1.46 1.74 2o1xB1 LYS 465 HD2 0.41 0.02 -0.17 -0.04 1.69 1.91 2o1xB1 LYS 465 HD3 0.30 0.03 -0.08 -0.04 1.68 1.88 2o1xB1 LYS 465 HE2 0.21 -0.09 -0.09 -0.04 2.99 2.98 2o1xB1 LYS 465 HE3 0.20 0.01 -0.10 -0.04 2.99 3.06 2o1xB1 TYR 466 H 0.28 0.70 -0.03 -0.55 8.29 8.68 2o1xB1 TYR 466 HA 0.18 -0.02 0.36 -0.75 4.56 4.32 2o1xB1 TYR 466 HB2 0.21 -0.02 0.11 -0.04 3.06 3.33 2o1xB1 TYR 466 HB3 0.28 0.04 0.11 -0.04 2.98 3.37 2o1xB1 TYR 466 HD2 -0.39 0.04 -0.15 -0.04 7.15 6.60 2o1xB1 TYR 466 HE2 -0.27 0.01 -0.01 -0.04 6.85 6.55 2o1xB1 ALA 467 H 0.07 0.76 -0.08 -0.55 8.40 8.60 2o1xB1 ALA 467 HA -1.38 0.01 0.24 -0.75 4.34 2.46 2o1xB1 ALA 467 HB3 -0.07 -0.04 0.07 -0.04 1.41 1.33 2o1xB1 GLN 468 H -0.24 0.66 -0.15 -0.55 8.47 8.20 2o1xB1 GLN 468 HA -0.05 0.04 0.42 -0.75 4.36 4.02 2o1xB1 GLN 468 HB2 -0.61 0.13 0.08 -0.04 2.15 1.72 2o1xB1 GLN 468 HB3 0.18 -0.09 0.10 -0.04 2.02 2.17 2o1xB1 GLN 468 HG2 -0.38 0.04 -0.00 -0.04 2.40 2.02 2o1xB1 GLN 468 HG3 -0.90 -0.14 -0.05 -0.04 2.39 1.26 2o1xB1 GLN 468 HE21 0.12 0.39 0.02 -0.04 6.97 7.46 2o1xB1 GLN 468 HE22 0.24 -0.12 -0.01 -0.04 7.69 7.77 2o1xB1 THR 469 H -0.17 0.56 -0.57 -0.55 8.28 7.56 2o1xB1 THR 469 HA -0.08 0.07 0.72 -0.75 4.39 4.34 2o1xB1 THR 469 HB -0.07 0.24 0.07 -0.04 4.32 4.52 2o1xB1 THR 469 HG23 -0.37 -0.07 0.05 -0.04 1.22 0.79 2o1xB1 HIS 470 H -0.11 0.46 0.05 -0.55 8.41 8.26 2o1xB1 HIS 470 HA -0.08 -0.01 0.72 -0.75 4.63 4.50 2o1xB1 HIS 470 HB2 -0.36 0.07 -0.03 -0.04 3.26 2.89 2o1xB1 HIS 470 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.17 2o1xB1 HIS 470 HD2 -0.08 -0.07 0.06 -0.04 6.97 6.84 2o1xB1 HIS 470 HE1 -0.40 -0.10 -0.03 -0.04 7.75 7.18 2o1xB1 ASP 471 H 0.12 -0.01 0.13 -0.55 8.40 8.10 2o1xB1 ASP 471 HA 0.07 0.07 0.42 -0.75 4.63 4.43 2o1xB1 ASP 471 HB2 0.15 -0.07 0.09 -0.04 2.71 2.84 2o1xB1 ASP 471 HB3 0.15 0.08 0.08 -0.04 2.70 2.97 2o1xB1 GLY 472 H -0.07 0.07 0.08 -0.55 8.43 7.96 2o1xB1 GLY 472 HA2 -0.75 0.25 0.24 -0.51 4.01 3.23 2o1xB1 GLY 472 HA3 -0.94 0.04 0.53 -0.51 4.01 3.13 2o1xB1 PRO 473 HA 0.04 0.20 0.80 -0.51 4.44 4.97 2o1xB1 PRO 473 HB2 -0.02 -0.14 -0.01 -0.04 2.28 2.07 2o1xB1 PRO 473 HB3 0.15 -0.03 0.10 -0.04 2.02 2.20 2o1xB1 PRO 473 HG2 -0.11 -0.01 -0.06 -0.04 2.03 1.82 2o1xB1 PRO 473 HG3 -0.06 -0.03 -0.11 -0.04 2.03 1.80 2o1xB1 PRO 473 HD2 -0.55 0.31 0.29 -0.04 3.68 3.69 2o1xB1 PRO 473 HD3 -0.49 0.05 0.04 -0.04 3.65 3.21 2o1xB1 PHE 474 H 0.25 0.39 0.32 -0.55 8.34 8.75 2o1xB1 PHE 474 HA -0.10 0.10 0.84 -0.75 4.62 4.70 2o1xB1 PHE 474 HB2 -0.06 -0.03 0.10 -0.04 3.15 3.13 2o1xB1 PHE 474 HB3 -0.16 -0.07 -0.02 -0.04 3.06 2.76 2o1xB1 PHE 474 HD2 -1.38 0.01 -0.14 -0.04 7.28 5.72 2o1xB1 PHE 474 HE2 -0.85 0.10 -0.23 -0.04 7.38 6.35 2o1xB1 PHE 474 HZ -0.11 -0.07 -0.11 -0.04 7.32 6.99 2o1xB1 ALA 475 H 0.26 1.04 0.39 -0.55 8.40 9.54 2o1xB1 ALA 475 HA 0.29 0.14 1.05 -0.75 4.34 5.06 2o1xB1 ALA 475 HB3 0.04 -0.03 0.04 -0.04 1.41 1.41 2o1xB1 ILE 476 H 0.18 0.49 0.27 -0.55 8.25 8.64 2o1xB1 ILE 476 HA 0.17 0.30 0.96 -0.75 4.18 4.86 2o1xB1 ILE 476 HB 0.22 -0.02 0.20 -0.04 1.89 2.25 2o1xB1 ILE 476 HG12 0.46 0.00 -0.14 -0.04 1.49 1.77 2o1xB1 ILE 476 HG13 0.42 -0.03 -0.64 -0.04 1.21 0.92 2o1xB1 ILE 476 HG23 0.18 -0.02 -0.11 -0.04 0.93 0.93 2o1xB1 ILE 476 HD13 0.28 0.03 -0.26 -0.04 0.88 0.90 2o1xB1 ARG 477 H -0.04 0.49 0.31 -0.55 8.46 8.66 2o1xB1 ARG 477 HA -0.30 0.35 1.30 -0.75 4.34 4.93 2o1xB1 ARG 477 HB2 -0.22 -0.07 0.03 -0.04 1.90 1.60 2o1xB1 ARG 477 HB3 -0.14 -0.03 -0.05 -0.04 1.80 1.55 2o1xB1 ARG 477 HG2 -0.12 0.11 -0.01 -0.04 1.67 1.61 2o1xB1 ARG 477 HG3 -0.19 -0.03 -0.05 -0.04 1.67 1.36 2o1xB1 ARG 477 HD2 -0.15 -0.06 -0.09 -0.04 3.22 2.88 2o1xB1 ARG 477 HD3 -0.13 0.01 -0.14 -0.04 3.22 2.91 2o1xB1 TYR 478 H -0.78 0.75 0.45 -0.55 8.29 8.16 2o1xB1 TYR 478 HA -0.61 0.14 0.86 -0.75 4.56 4.21 2o1xB1 TYR 478 HB2 -1.43 -0.01 0.06 -0.04 3.06 1.65 2o1xB1 TYR 478 HB3 -0.92 0.10 -0.06 -0.04 2.98 2.05 2o1xB1 TYR 478 HD2 -0.11 0.02 -0.25 -0.04 7.15 6.77 2o1xB1 TYR 478 HE2 -0.03 -0.00 -0.14 -0.04 6.85 6.64 2o1xB1 PRO 479 HA -0.17 0.03 0.54 -0.51 4.44 4.33 2o1xB1 PRO 479 HB2 -0.03 0.26 0.03 -0.04 2.28 2.49 2o1xB1 PRO 479 HB3 -0.13 0.07 0.18 -0.04 2.02 2.10 2o1xB1 PRO 479 HG2 -0.08 0.00 -0.10 -0.04 2.03 1.81 2o1xB1 PRO 479 HG3 -0.16 -0.02 0.08 -0.04 2.03 1.90 2o1xB1 PRO 479 HD2 -1.35 0.11 0.19 -0.04 3.68 2.59 2o1xB1 PRO 479 HD3 -0.51 0.10 0.26 -0.04 3.65 3.45 2o1xB1 ARG 480 H -0.07 0.13 0.25 -0.55 8.46 8.21 2o1xB1 ARG 480 HA 0.06 0.03 0.83 -0.75 4.34 4.50 2o1xB1 ARG 480 HB2 -0.04 -0.03 0.27 -0.04 1.90 2.06 2o1xB1 ARG 480 HB3 -0.01 0.04 0.30 -0.04 1.80 2.08 2o1xB1 ARG 480 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 2o1xB1 ARG 480 HG3 0.05 -0.01 0.03 -0.04 1.67 1.70 2o1xB1 ARG 480 HD2 0.03 -0.00 0.11 -0.04 3.22 3.32 2o1xB1 ARG 480 HD3 0.03 0.02 0.14 -0.04 3.22 3.36 2o1xB1 GLY 481 H 0.18 0.22 0.27 -0.55 8.43 8.56 2o1xB1 GLY 481 HA2 0.11 0.03 0.32 -0.51 4.01 3.96 2o1xB1 GLY 481 HA3 0.18 0.19 0.61 -0.51 4.01 4.48 2o1xB1 ASN 482 H 0.10 0.19 0.19 -0.55 8.53 8.47 2o1xB1 ASN 482 HA -0.03 -0.01 0.97 -0.75 4.76 4.93 2o1xB1 ASN 482 HB2 0.02 0.08 0.12 -0.04 2.88 3.06 2o1xB1 ASN 482 HB3 -0.00 -0.00 0.15 -0.04 2.79 2.90 2o1xB1 ASN 482 HD21 0.04 0.06 -0.01 -0.04 7.03 7.07 2o1xB1 ASN 482 HD22 0.03 0.08 0.03 -0.04 7.74 7.83 2o1xB1 THR 483 H -0.17 0.07 0.31 -0.55 8.28 7.94 2o1xB1 THR 483 HA -0.22 0.16 0.38 -0.75 4.39 3.95 2o1xB1 THR 483 HB -1.24 0.17 0.01 -0.04 4.32 3.22 2o1xB1 THR 483 HG23 -1.13 -0.01 -0.24 -0.04 1.22 -0.19 2o1xB1 ALA 484 H -0.20 0.15 0.15 -0.55 8.40 7.95 2o1xB1 ALA 484 HA -0.21 0.05 0.60 -0.75 4.34 4.03 2o1xB1 ALA 484 HB3 -0.15 0.04 0.11 -0.04 1.41 1.37 2o1xB1 GLN 485 H -0.50 0.11 0.21 -0.55 8.47 7.75 2o1xB1 GLN 485 HA -0.53 0.02 0.57 -0.75 4.36 3.66 2o1xB1 GLN 485 HB2 -1.12 -0.03 0.15 -0.04 2.15 1.12 2o1xB1 GLN 485 HB3 -0.40 -0.00 0.08 -0.04 2.02 1.65 2o1xB1 GLN 485 HG2 -0.24 0.12 -0.20 -0.04 2.40 2.04 2o1xB1 GLN 485 HG3 -0.36 -0.02 0.07 -0.04 2.39 2.04 2o1xB1 GLN 485 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 2o1xB1 GLN 485 HE22 0.02 0.02 0.00 -0.04 7.69 7.68 2o1xB1 VAL 486 H -0.18 0.15 0.18 -0.55 8.24 7.84 2o1xB1 VAL 486 HA -0.13 0.19 0.81 -0.75 4.13 4.25 2o1xB1 VAL 486 HB -0.16 0.08 0.01 -0.04 2.12 2.01 2o1xB1 VAL 486 HG13 -0.11 0.02 0.07 -0.04 0.97 0.91 2o1xB1 VAL 486 HG23 -0.15 -0.04 -0.09 -0.04 0.95 0.63 2o1xB1 PRO 487 HA -0.06 0.02 0.46 -0.51 4.44 4.36 2o1xB1 PRO 487 HB2 -0.04 0.07 -0.11 -0.04 2.28 2.16 2o1xB1 PRO 487 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 2o1xB1 PRO 487 HG2 -0.04 0.05 0.04 -0.04 2.03 2.04 2o1xB1 PRO 487 HG3 -0.05 0.04 0.05 -0.04 2.03 2.03 2o1xB1 PRO 487 HD2 -0.08 0.07 0.16 -0.04 3.68 3.79 2o1xB1 PRO 487 HD3 -0.08 0.13 0.17 -0.04 3.65 3.83 2o1xB1 ALA 488 H -0.02 0.08 0.15 -0.55 8.40 8.07 2o1xB1 ALA 488 HA 0.01 0.05 0.53 -0.75 4.34 4.18 2o1xB1 ALA 488 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 2o1xB1 GLY 489 H 0.12 0.15 0.12 -0.55 8.43 8.28 2o1xB1 GLY 489 HA2 0.45 0.06 0.24 -0.51 4.01 4.25 2o1xB1 GLY 489 HA3 0.17 0.12 0.52 -0.51 4.01 4.30 2o1xB1 THR 490 H -0.22 0.24 -0.19 -0.55 8.28 7.56 2o1xB1 THR 490 HA -0.06 0.05 0.61 -0.75 4.39 4.23 2o1xB1 THR 490 HB -0.32 0.00 0.12 -0.04 4.32 4.08 2o1xB1 THR 490 HG23 -0.14 -0.03 -0.09 -0.04 1.22 0.91 2o1xB1 TRP 491 H 0.16 0.17 0.01 -0.55 7.97 7.76 2o1xB1 TRP 491 HA 0.12 0.14 0.72 -0.75 4.62 4.85 2o1xB1 TRP 491 HB2 0.13 0.02 0.00 -0.04 3.23 3.34 2o1xB1 TRP 491 HB3 0.20 0.05 0.01 -0.04 3.23 3.45 2o1xB1 TRP 491 HD1 0.11 0.10 -0.38 -0.04 7.22 7.00 2o1xB1 TRP 491 HE1 0.14 -0.08 -0.11 -0.04 10.20 10.10 2o1xB1 TRP 491 HE3 0.17 0.04 -0.11 -0.04 7.59 7.65 2o1xB1 TRP 491 HZ2 0.26 0.01 0.01 -0.04 7.44 7.68 2o1xB1 TRP 491 HZ3 -0.05 0.04 0.06 -0.04 7.13 7.13 2o1xB1 TRP 491 HH2 0.15 -0.05 -0.05 -0.04 7.19 7.21 2o1xB1 PRO 492 HA 0.15 0.03 0.30 -0.51 4.44 4.41 2o1xB1 PRO 492 HB2 0.11 0.03 -0.17 -0.04 2.28 2.20 2o1xB1 PRO 492 HB3 0.08 0.02 0.03 -0.04 2.02 2.11 2o1xB1 PRO 492 HG2 0.03 0.01 -0.09 -0.04 2.03 1.94 2o1xB1 PRO 492 HG3 0.03 -0.02 -0.02 -0.04 2.03 1.98 2o1xB1 PRO 492 HD2 0.10 0.10 0.05 -0.04 3.68 3.89 2o1xB1 PRO 492 HD3 -0.03 0.09 -0.26 -0.04 3.65 3.41 2o1xB1 ASP 493 H 0.14 0.09 0.17 -0.55 8.40 8.25 2o1xB1 ASP 493 HA 0.22 0.21 0.82 -0.75 4.63 5.12 2o1xB1 ASP 493 HB2 0.13 -0.06 0.11 -0.04 2.71 2.85 2o1xB1 ASP 493 HB3 0.16 0.02 -0.01 -0.04 2.70 2.83 2o1xB1 LEU 494 H 0.24 0.33 0.07 -0.55 8.37 8.47 2o1xB1 LEU 494 HA 0.11 0.08 0.44 -0.75 4.35 4.22 2o1xB1 LEU 494 HB2 0.12 0.06 -0.10 -0.04 1.64 1.68 2o1xB1 LEU 494 HB3 0.11 0.03 -0.11 -0.04 1.64 1.63 2o1xB1 LEU 494 HG 0.19 0.04 -0.23 -0.04 1.64 1.59 2o1xB1 LEU 494 HD13 0.14 0.01 -0.27 -0.04 0.93 0.77 2o1xB1 LEU 494 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.79 2o1xB1 LYS 495 H 0.06 0.13 0.01 -0.55 8.42 8.06 2o1xB1 LYS 495 HA 0.03 0.11 0.60 -0.75 4.32 4.30 2o1xB1 LYS 495 HB2 0.01 -0.06 0.13 -0.04 1.87 1.91 2o1xB1 LYS 495 HB3 -0.03 0.08 -0.04 -0.04 1.79 1.75 2o1xB1 LYS 495 HG2 0.03 0.03 -0.00 -0.04 1.46 1.47 2o1xB1 LYS 495 HG3 0.07 0.05 0.00 -0.04 1.46 1.53 2o1xB1 LYS 495 HD2 0.05 -0.05 0.02 -0.04 1.69 1.66 2o1xB1 LYS 495 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 2o1xB1 LYS 495 HE2 0.08 -0.00 -0.09 -0.04 2.99 2.94 2o1xB1 LYS 495 HE3 0.06 -0.00 -0.04 -0.04 2.99 2.96 2o1xB1 TRP 496 H -0.41 0.21 0.17 -0.55 7.97 7.39 2o1xB1 TRP 496 HA -1.04 -0.02 0.33 -0.75 4.62 3.14 2o1xB1 TRP 496 HB2 -1.85 0.07 0.10 -0.04 3.23 1.50 2o1xB1 TRP 496 HB3 -0.67 0.02 0.08 -0.04 3.23 2.61 2o1xB1 TRP 496 HD1 -0.39 -0.02 -0.31 -0.04 7.22 6.46 2o1xB1 TRP 496 HE1 0.01 0.20 0.06 -0.04 10.20 10.43 2o1xB1 TRP 496 HE3 -0.39 0.01 -0.03 -0.04 7.59 7.15 2o1xB1 TRP 496 HZ2 0.33 -0.11 -0.33 -0.04 7.44 7.28 2o1xB1 TRP 496 HZ3 0.14 0.10 0.04 -0.04 7.13 7.36 2o1xB1 TRP 496 HH2 0.31 0.02 -0.11 -0.04 7.19 7.37 2o1xB1 GLY 497 H -3.47 0.12 0.09 -0.55 8.43 4.62 2o1xB1 GLY 497 HA2 -0.52 0.09 0.13 -0.51 4.01 3.21 2o1xB1 GLY 497 HA3 -0.28 0.17 0.53 -0.51 4.01 3.92 2o1xB1 GLU 498 H -0.26 0.54 -0.26 -0.55 8.60 8.07 2o1xB1 GLU 498 HA -0.16 -0.02 0.62 -0.75 4.29 3.97 2o1xB1 GLU 498 HB2 -0.05 0.16 0.04 -0.04 2.09 2.20 2o1xB1 GLU 498 HB3 0.05 -0.04 -0.03 -0.04 1.99 1.93 2o1xB1 GLU 498 HG2 -0.01 0.02 0.01 -0.04 2.34 2.33 2o1xB1 GLU 498 HG3 -0.06 -0.03 -0.02 -0.04 2.34 2.19 2o1xB1 TRP 499 H -0.17 0.08 0.17 -0.55 7.97 7.50 2o1xB1 TRP 499 HA 0.03 0.27 1.12 -0.75 4.62 5.29 2o1xB1 TRP 499 HB2 -0.04 0.54 0.40 -0.04 3.23 4.08 2o1xB1 TRP 499 HB3 0.01 -0.13 0.06 -0.04 3.23 3.13 2o1xB1 TRP 499 HD1 0.02 0.00 -0.26 -0.04 7.22 6.95 2o1xB1 TRP 499 HE1 0.04 0.02 -0.14 -0.04 10.20 10.08 2o1xB1 TRP 499 HE3 0.05 -0.21 -0.11 -0.04 7.59 7.28 2o1xB1 TRP 499 HZ2 0.07 0.05 -0.05 -0.04 7.44 7.47 2o1xB1 TRP 499 HZ3 0.23 0.41 0.11 -0.04 7.13 7.83 2o1xB1 TRP 499 HH2 0.18 0.05 -0.01 -0.04 7.19 7.37 2o1xB1 GLU 500 H 0.14 0.25 0.26 -0.55 8.60 8.70 2o1xB1 GLU 500 HA 0.15 0.25 1.24 -0.75 4.29 5.17 2o1xB1 GLU 500 HB2 0.05 0.17 0.08 -0.04 2.09 2.35 2o1xB1 GLU 500 HB3 0.08 0.02 -0.06 -0.04 1.99 1.98 2o1xB1 GLU 500 HG2 0.03 -0.05 0.08 -0.04 2.34 2.36 2o1xB1 GLU 500 HG3 0.00 -0.08 0.04 -0.04 2.34 2.27 2o1xB1 ARG 501 H 0.08 0.15 0.16 -0.55 8.46 8.31 2o1xB1 ARG 501 HA 0.01 0.11 0.73 -0.75 4.34 4.43 2o1xB1 ARG 501 HB2 0.05 -0.04 0.16 -0.04 1.90 2.03 2o1xB1 ARG 501 HB3 0.02 0.03 -0.12 -0.04 1.80 1.69 2o1xB1 ARG 501 HG2 0.03 0.03 0.04 -0.04 1.67 1.73 2o1xB1 ARG 501 HG3 0.05 -0.01 -0.00 -0.04 1.67 1.66 2o1xB1 ARG 501 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.09 2o1xB1 ARG 501 HD3 0.01 -0.06 -0.23 -0.04 3.22 2.90 2o1xB1 LEU 502 H -0.02 0.51 0.41 -0.55 8.37 8.73 2o1xB1 LEU 502 HA -0.01 0.17 0.92 -0.75 4.35 4.67 2o1xB1 LEU 502 HB2 -0.05 -0.06 -0.02 -0.04 1.64 1.47 2o1xB1 LEU 502 HB3 -0.03 0.04 -0.07 -0.04 1.64 1.53 2o1xB1 LEU 502 HG -0.03 0.00 0.03 -0.04 1.64 1.61 2o1xB1 LEU 502 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 2o1xB1 LEU 502 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.73 2o1xB1 LYS 503 H -0.02 0.38 0.36 -0.55 8.42 8.59 2o1xB1 LYS 503 HA -0.01 0.10 0.84 -0.75 4.32 4.50 2o1xB1 LYS 503 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 2o1xB1 LYS 503 HB3 -0.02 -0.15 0.05 -0.04 1.79 1.63 2o1xB1 LYS 503 HG2 -0.01 0.00 0.06 -0.04 1.46 1.47 2o1xB1 LYS 503 HG3 -0.01 0.11 -0.09 -0.04 1.46 1.43 2o1xB1 LYS 503 HD2 -0.01 0.26 -0.05 -0.04 1.69 1.85 2o1xB1 LYS 503 HD3 -0.01 -0.20 0.04 -0.04 1.68 1.47 2o1xB1 LYS 503 HE2 -0.01 0.10 -0.05 -0.04 2.99 2.99 2o1xB1 LYS 503 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.84 2o1xB1 GLY 504 H -0.00 0.09 0.12 -0.55 8.43 8.08 2o1xB1 GLY 504 HA2 0.01 0.00 0.41 -0.51 4.01 3.92 2o1xB1 GLY 504 HA3 0.00 -0.00 0.32 -0.51 4.01 3.82 2o1xB1 GLY 505 H 0.01 -0.02 0.05 -0.55 8.43 7.91 2o1xB1 GLY 505 HA2 0.00 -0.07 0.40 -0.51 4.01 3.84 2o1xB1 GLY 505 HA3 0.00 0.34 0.77 -0.51 4.01 4.61 2o1xB1 ASP 506 H 0.01 0.02 0.18 -0.55 8.40 8.06 2o1xB1 ASP 506 HA 0.01 0.16 0.63 -0.75 4.63 4.67 2o1xB1 ASP 506 HB2 0.01 -0.01 0.19 -0.04 2.71 2.85 2o1xB1 ASP 506 HB3 0.01 0.19 0.25 -0.04 2.70 3.11 2o1xB1 ASP 507 H 0.01 0.23 0.19 -0.55 8.40 8.28 2o1xB1 ASP 507 HA 0.01 -0.07 0.48 -0.75 4.63 4.30 2o1xB1 ASP 507 HB2 0.00 -0.06 -0.08 -0.04 2.71 2.53 2o1xB1 ASP 507 HB3 0.00 0.17 0.60 -0.04 2.70 3.43 2o1xB1 VAL 508 H -0.00 0.48 -0.02 -0.55 8.24 8.14 2o1xB1 VAL 508 HA -0.00 0.31 0.81 -0.75 4.13 4.50 2o1xB1 VAL 508 HB -0.01 -0.04 -0.03 -0.04 2.12 2.01 2o1xB1 VAL 508 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.65 2o1xB1 VAL 508 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.71 2o1xB1 VAL 509 H -0.00 0.46 0.19 -0.55 8.24 8.33 2o1xB1 VAL 509 HA -0.01 0.43 1.06 -0.75 4.13 4.85 2o1xB1 VAL 509 HB 0.00 -0.03 0.02 -0.04 2.12 2.07 2o1xB1 VAL 509 HG13 -0.02 -0.03 -0.31 -0.04 0.97 0.57 2o1xB1 VAL 509 HG23 0.01 0.03 -0.21 -0.04 0.95 0.74 2o1xB1 ILE 510 H -0.03 0.82 0.33 -0.55 8.25 8.82 2o1xB1 ILE 510 HA -0.03 0.22 1.05 -0.75 4.18 4.67 2o1xB1 ILE 510 HB -0.04 -0.05 0.11 -0.04 1.89 1.86 2o1xB1 ILE 510 HG12 -0.02 -0.03 -0.14 -0.04 1.49 1.27 2o1xB1 ILE 510 HG13 -0.02 0.09 -0.16 -0.04 1.21 1.07 2o1xB1 ILE 510 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.64 2o1xB1 ILE 510 HD13 -0.02 -0.00 -0.13 -0.04 0.88 0.69 2o1xB1 LEU 511 H -0.03 0.80 0.43 -0.55 8.37 9.03 2o1xB1 LEU 511 HA -0.24 0.18 1.00 -0.75 4.35 4.54 2o1xB1 LEU 511 HB2 0.12 -0.07 0.20 -0.04 1.64 1.85 2o1xB1 LEU 511 HB3 -0.24 -0.04 0.08 -0.04 1.64 1.40 2o1xB1 LEU 511 HG -0.04 0.15 -0.06 -0.04 1.64 1.65 2o1xB1 LEU 511 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 2o1xB1 LEU 511 HD23 -0.09 0.01 -0.24 -0.04 0.89 0.53 2o1xB1 ALA 512 H -0.31 0.56 0.41 -0.55 8.40 8.51 2o1xB1 ALA 512 HA -0.38 0.20 0.64 -0.75 4.34 4.03 2o1xB1 ALA 512 HB3 -0.15 -0.03 -0.16 -0.04 1.41 1.03 2o1xB1 GLY 513 H -0.37 0.24 0.21 -0.55 8.43 7.96 2o1xB1 GLY 513 HA2 -0.28 0.14 0.57 -0.51 4.01 3.93 2o1xB1 GLY 513 HA3 -0.35 0.19 0.21 -0.51 4.01 3.55 2o1xB1 GLY 514 H -0.21 0.24 -0.08 -0.55 8.43 7.83 2o1xB1 GLY 514 HA2 -0.20 0.27 0.26 -0.51 4.01 3.83 2o1xB1 GLY 514 HA3 -0.26 0.02 0.31 -0.51 4.01 3.58 2o1xB1 LYS 515 H -0.22 0.16 0.22 -0.55 8.42 8.02 2o1xB1 LYS 515 HA -0.20 0.07 0.32 -0.75 4.32 3.76 2o1xB1 LYS 515 HB2 -0.15 0.05 0.20 -0.04 1.87 1.93 2o1xB1 LYS 515 HB3 -0.19 -0.03 0.16 -0.04 1.79 1.69 2o1xB1 LYS 515 HG2 -0.13 -0.01 -0.02 -0.04 1.46 1.25 2o1xB1 LYS 515 HG3 -0.47 -0.03 0.05 -0.04 1.46 0.97 2o1xB1 LYS 515 HD2 -0.02 0.04 0.08 -0.04 1.69 1.75 2o1xB1 LYS 515 HD3 0.09 -0.01 0.04 -0.04 1.68 1.76 2o1xB1 LYS 515 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 2o1xB1 LYS 515 HE3 -0.10 -0.00 0.06 -0.04 2.99 2.91 2o1xB1 ALA 516 H -0.23 0.20 -0.14 -0.55 8.40 7.69 2o1xB1 ALA 516 HA -0.19 0.06 0.22 -0.75 4.34 3.68 2o1xB1 ALA 516 HB3 -0.16 -0.01 -0.07 -0.04 1.41 1.12 2o1xB1 LEU 517 H -0.20 0.43 -0.65 -0.55 8.37 7.41 2o1xB1 LEU 517 HA -0.12 0.05 0.21 -0.75 4.35 3.73 2o1xB1 LEU 517 HB2 -0.18 -0.11 -0.36 -0.04 1.64 0.95 2o1xB1 LEU 517 HB3 -0.13 0.20 -0.12 -0.04 1.64 1.55 2o1xB1 LEU 517 HG -0.09 0.01 -0.17 -0.04 1.64 1.36 2o1xB1 LEU 517 HD13 -0.13 0.03 -0.12 -0.04 0.93 0.68 2o1xB1 LEU 517 HD23 -0.12 -0.00 -0.00 -0.04 0.89 0.72 2o1xB1 ASP 518 H -0.19 0.37 -0.24 -0.55 8.40 7.80 2o1xB1 ASP 518 HA -0.06 0.05 0.41 -0.75 4.63 4.29 2o1xB1 ASP 518 HB2 -0.38 0.21 0.18 -0.04 2.71 2.68 2o1xB1 ASP 518 HB3 -0.09 -0.04 -0.07 -0.04 2.70 2.45 2o1xB1 TYR 519 H -0.23 0.30 -0.20 -0.55 8.29 7.61 2o1xB1 TYR 519 HA -0.03 -0.06 0.35 -0.75 4.56 4.06 2o1xB1 TYR 519 HB2 -0.08 0.20 0.15 -0.04 3.06 3.28 2o1xB1 TYR 519 HB3 -0.06 0.02 -0.03 -0.04 2.98 2.87 2o1xB1 TYR 519 HD2 -0.10 0.08 -0.09 -0.04 7.15 7.00 2o1xB1 TYR 519 HE2 -0.18 -0.03 -0.08 -0.04 6.85 6.52 2o1xB1 ALA 520 H 0.01 0.52 -0.17 -0.55 8.40 8.21 2o1xB1 ALA 520 HA 0.01 0.05 0.32 -0.75 4.34 3.96 2o1xB1 ALA 520 HB3 -0.05 0.02 -0.03 -0.04 1.41 1.31 2o1xB1 LEU 521 H -0.02 0.61 -0.14 -0.55 8.37 8.28 2o1xB1 LEU 521 HA -0.02 0.07 0.33 -0.75 4.35 3.98 2o1xB1 LEU 521 HB2 -0.02 0.06 0.12 -0.04 1.64 1.76 2o1xB1 LEU 521 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.56 2o1xB1 LEU 521 HG -0.05 0.07 0.01 -0.04 1.64 1.63 2o1xB1 LEU 521 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.76 2o1xB1 LEU 521 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.72 2o1xB1 LYS 522 H 0.03 0.51 -0.22 -0.55 8.42 8.19 2o1xB1 LYS 522 HA 0.02 0.05 0.58 -0.75 4.32 4.22 2o1xB1 LYS 522 HB2 0.09 0.13 0.16 -0.04 1.87 2.22 2o1xB1 LYS 522 HB3 0.05 -0.06 -0.03 -0.04 1.79 1.71 2o1xB1 LYS 522 HG2 0.04 0.00 0.02 -0.04 1.46 1.48 2o1xB1 LYS 522 HG3 0.08 -0.10 -0.00 -0.04 1.46 1.40 2o1xB1 LYS 522 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 2o1xB1 LYS 522 HD3 0.02 0.05 0.09 -0.04 1.68 1.80 2o1xB1 LYS 522 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2o1xB1 LYS 522 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2o1xB1 ALA 523 H 0.02 0.52 -0.17 -0.55 8.40 8.23 2o1xB1 ALA 523 HA -0.00 -0.03 0.32 -0.75 4.34 3.87 2o1xB1 ALA 523 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 2o1xB1 ALA 524 H -0.00 0.35 -0.26 -0.55 8.40 7.94 2o1xB1 ALA 524 HA -0.01 0.08 0.44 -0.75 4.34 4.10 2o1xB1 ALA 524 HB3 -0.01 0.04 0.01 -0.04 1.41 1.40 2o1xB1 GLU 525 H -0.00 0.23 -0.53 -0.55 8.60 7.75 2o1xB1 GLU 525 HA -0.00 0.01 0.30 -0.75 4.29 3.85 2o1xB1 GLU 525 HB2 0.00 0.17 0.08 -0.04 2.09 2.30 2o1xB1 GLU 525 HB3 -0.00 -0.06 -0.02 -0.04 1.99 1.87 2o1xB1 GLU 525 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.32 2o1xB1 GLU 525 HG3 0.00 0.09 0.15 -0.04 2.34 2.54 2o1xB1 ASP 526 H -0.00 0.11 -0.21 -0.55 8.40 7.76 2o1xB1 ASP 526 HA -0.00 0.22 0.97 -0.75 4.63 5.06 2o1xB1 ASP 526 HB2 -0.00 -0.04 0.05 -0.04 2.71 2.67 2o1xB1 ASP 526 HB3 -0.00 -0.01 0.20 -0.04 2.70 2.84 2o1xB1 LEU 527 H -0.00 0.84 -0.10 -0.55 8.37 8.55 2o1xB1 LEU 527 HA -0.00 0.18 0.94 -0.75 4.35 4.71 2o1xB1 LEU 527 HB2 -0.01 0.08 0.21 -0.04 1.64 1.89 2o1xB1 LEU 527 HB3 -0.01 -0.11 0.06 -0.04 1.64 1.54 2o1xB1 LEU 527 HG -0.01 -0.09 -0.13 -0.04 1.64 1.38 2o1xB1 LEU 527 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2o1xB1 LEU 527 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 2o1xB1 PRO 528 HA -0.00 0.11 0.26 -0.51 4.44 4.30 2o1xB1 PRO 528 HB2 -0.00 0.00 -0.02 -0.04 2.28 2.23 2o1xB1 PRO 528 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 2o1xB1 PRO 528 HG2 -0.00 -0.03 0.12 -0.04 2.03 2.08 2o1xB1 PRO 528 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 2o1xB1 PRO 528 HD2 -0.00 0.11 0.35 -0.04 3.68 4.09 2o1xB1 PRO 528 HD3 -0.00 0.28 0.13 -0.04 3.65 4.01 2o1xB1 GLY 529 H -0.00 0.06 -0.22 -0.55 8.43 7.72 2o1xB1 GLY 529 HA2 -0.00 0.01 0.39 -0.51 4.01 3.90 2o1xB1 GLY 529 HA3 -0.00 -0.05 0.31 -0.51 4.01 3.76 2o1xB1 VAL 530 H -0.00 0.27 -0.32 -0.55 8.24 7.63 2o1xB1 VAL 530 HA -0.01 0.17 0.29 -0.75 4.13 3.83 2o1xB1 VAL 530 HB -0.01 0.09 0.17 -0.04 2.12 2.32 2o1xB1 VAL 530 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 2o1xB1 VAL 530 HG23 -0.01 -0.06 -0.06 -0.04 0.95 0.79 2o1xB1 GLY 531 H -0.01 0.41 0.34 -0.55 8.43 8.62 2o1xB1 GLY 531 HA2 -0.01 0.28 0.56 -0.51 4.01 4.32 2o1xB1 GLY 531 HA3 -0.01 0.20 0.31 -0.51 4.01 4.00 2o1xB1 VAL 532 H -0.02 0.35 0.34 -0.55 8.24 8.37 2o1xB1 VAL 532 HA -0.05 0.20 1.04 -0.75 4.13 4.56 2o1xB1 VAL 532 HB -0.04 -0.10 0.06 -0.04 2.12 1.99 2o1xB1 VAL 532 HG13 -0.08 -0.04 -0.20 -0.04 0.97 0.62 2o1xB1 VAL 532 HG23 -0.03 0.05 -0.26 -0.04 0.95 0.67 2o1xB1 VAL 533 H -0.13 0.92 0.41 -0.55 8.24 8.89 2o1xB1 VAL 533 HA -0.10 0.09 1.07 -0.75 4.13 4.42 2o1xB1 VAL 533 HB -0.31 -0.02 0.09 -0.04 2.12 1.84 2o1xB1 VAL 533 HG13 -0.36 -0.02 -0.42 -0.04 0.97 0.13 2o1xB1 VAL 533 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.69 2o1xB1 ASN 534 H -0.13 0.62 0.24 -0.55 8.53 8.72 2o1xB1 ASN 534 HA -0.23 0.14 0.73 -0.75 4.76 4.65 2o1xB1 ASN 534 HB2 -0.10 0.01 0.14 -0.04 2.88 2.89 2o1xB1 ASN 534 HB3 -0.08 0.04 0.34 -0.04 2.79 3.05 2o1xB1 ASN 534 HD21 -0.13 -0.08 0.11 -0.04 7.03 6.88 2o1xB1 ASN 534 HD22 -0.07 0.06 0.10 -0.04 7.74 7.80 2o1xB1 ALA 535 H -0.49 0.68 0.34 -0.55 8.40 8.39 2o1xB1 ALA 535 HA -1.21 0.03 0.51 -0.75 4.34 2.93 2o1xB1 ALA 535 HB3 -1.02 -0.01 0.04 -0.04 1.41 0.38 2o1xB1 ARG 536 H -0.01 0.37 0.10 -0.55 8.46 8.37 2o1xB1 ARG 536 HA -0.33 0.01 0.15 -0.75 4.34 3.42 2o1xB1 ARG 536 HB2 -0.44 0.22 0.24 -0.04 1.90 1.88 2o1xB1 ARG 536 HB3 -0.28 -0.05 0.09 -0.04 1.80 1.52 2o1xB1 ARG 536 HG2 -1.72 0.05 -0.24 -0.04 1.67 -0.28 2o1xB1 ARG 536 HG3 -0.71 -0.07 0.01 -0.04 1.67 0.86 2o1xB1 ARG 536 HD2 -0.07 0.02 0.22 -0.04 3.22 3.36 2o1xB1 ARG 536 HD3 -0.05 0.30 0.13 -0.04 3.22 3.55 2o1xB1 PHE 537 H 0.38 0.12 -0.35 -0.55 8.34 7.94 2o1xB1 PHE 537 HA -0.09 0.15 1.09 -0.75 4.62 5.02 2o1xB1 PHE 537 HB2 -0.06 -0.02 -0.09 -0.04 3.15 2.94 2o1xB1 PHE 537 HB3 -0.10 0.28 0.02 -0.04 3.06 3.22 2o1xB1 PHE 537 HD2 -0.61 0.08 -0.25 -0.04 7.28 6.47 2o1xB1 PHE 537 HE2 -1.27 0.20 -0.02 -0.04 7.38 6.25 2o1xB1 PHE 537 HZ -0.53 0.04 -0.14 -0.04 7.32 6.64 2o1xB1 VAL 538 H 0.25 0.74 0.36 -0.55 8.24 9.04 2o1xB1 VAL 538 HA 0.37 0.11 0.82 -0.75 4.13 4.68 2o1xB1 VAL 538 HB 0.11 -0.01 -0.08 -0.04 2.12 2.11 2o1xB1 VAL 538 HG13 0.19 -0.02 -0.12 -0.04 0.97 0.99 2o1xB1 VAL 538 HG23 0.02 -0.04 -0.22 -0.04 0.95 0.67 2o1xB1 LYS 539 H 0.26 0.23 0.31 -0.55 8.42 8.66 2o1xB1 LYS 539 HA 0.12 0.16 0.60 -0.75 4.32 4.45 2o1xB1 LYS 539 HB2 0.10 -0.03 -0.02 -0.04 1.87 1.89 2o1xB1 LYS 539 HB3 0.14 -0.15 0.16 -0.04 1.79 1.90 2o1xB1 LYS 539 HG2 0.05 -0.03 -0.17 -0.04 1.46 1.26 2o1xB1 LYS 539 HG3 0.06 -0.06 0.07 -0.04 1.46 1.49 2o1xB1 LYS 539 HD2 0.05 -0.04 0.04 -0.04 1.69 1.69 2o1xB1 LYS 539 HD3 0.02 0.40 0.03 -0.04 1.68 2.09 2o1xB1 LYS 539 HE2 0.01 -0.16 -0.03 -0.04 2.99 2.77 2o1xB1 LYS 539 HE3 0.03 -0.08 0.00 -0.04 2.99 2.90 2o1xB1 PRO 540 HA 0.01 0.00 0.29 -0.51 4.44 4.24 2o1xB1 PRO 540 HB2 0.03 -0.06 -0.10 -0.04 2.28 2.11 2o1xB1 PRO 540 HB3 -0.03 0.06 0.00 -0.04 2.02 2.01 2o1xB1 PRO 540 HG2 0.18 0.08 0.16 -0.04 2.03 2.42 2o1xB1 PRO 540 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 2o1xB1 PRO 540 HD2 0.06 0.15 -0.45 -0.04 3.68 3.40 2o1xB1 PRO 540 HD3 0.03 0.09 0.06 -0.04 3.65 3.79 2o1xB1 LEU 541 H 0.00 0.11 -0.02 -0.55 8.37 7.92 2o1xB1 LEU 541 HA -0.05 0.25 0.53 -0.75 4.35 4.32 2o1xB1 LEU 541 HB2 -0.05 -0.05 -0.11 -0.04 1.64 1.38 2o1xB1 LEU 541 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.52 2o1xB1 LEU 541 HG 0.09 0.03 -0.03 -0.04 1.64 1.69 2o1xB1 LEU 541 HD13 0.08 -0.03 -0.24 -0.04 0.93 0.70 2o1xB1 LEU 541 HD23 0.38 0.00 -0.01 -0.04 0.89 1.22 2o1xB1 ASP 542 H -2.00 0.14 -0.04 -0.55 8.40 5.95 2o1xB1 ASP 542 HA -0.50 0.22 0.70 -0.75 4.63 4.30 2o1xB1 ASP 542 HB2 -1.46 0.17 0.18 -0.04 2.71 1.56 2o1xB1 ASP 542 HB3 -2.40 -0.05 0.21 -0.04 2.70 0.42 2o1xB1 GLU 543 H -0.21 0.39 0.02 -0.55 8.60 8.25 2o1xB1 GLU 543 HA -0.10 0.07 0.24 -0.75 4.29 3.75 2o1xB1 GLU 543 HB2 -0.08 0.01 0.07 -0.04 2.09 2.05 2o1xB1 GLU 543 HB3 -0.05 0.06 -0.04 -0.04 1.99 1.92 2o1xB1 GLU 543 HG2 -0.08 -0.08 -0.16 -0.04 2.34 1.98 2o1xB1 GLU 543 HG3 -0.08 0.11 0.01 -0.04 2.34 2.34 2o1xB1 GLU 544 H -0.10 0.14 -0.03 -0.55 8.60 8.06 2o1xB1 GLU 544 HA -0.03 0.13 0.46 -0.75 4.29 4.10 2o1xB1 GLU 544 HB2 -0.05 -0.02 0.01 -0.04 2.09 1.98 2o1xB1 GLU 544 HB3 -0.02 0.06 0.03 -0.04 1.99 2.02 2o1xB1 GLU 544 HG2 -0.06 -0.07 0.07 -0.04 2.34 2.24 2o1xB1 GLU 544 HG3 -0.04 0.04 0.02 -0.04 2.34 2.31 2o1xB1 MET 545 H -0.12 0.06 -0.41 -0.55 8.47 7.46 2o1xB1 MET 545 HA 0.05 0.11 0.42 -0.75 4.52 4.35 2o1xB1 MET 545 HB2 0.02 -0.01 0.04 -0.04 2.15 2.16 2o1xB1 MET 545 HB3 -0.06 0.07 0.06 -0.04 2.03 2.06 2o1xB1 MET 545 HG2 0.48 0.02 -0.28 -0.04 2.63 2.81 2o1xB1 MET 545 HG3 0.19 -0.00 -0.00 -0.04 2.56 2.70 2o1xB1 MET 545 HE3 0.14 -0.02 0.02 -0.04 2.10 2.20 2o1xB1 LEU 546 H 0.02 0.54 -0.03 -0.55 8.37 8.35 2o1xB1 LEU 546 HA 0.21 0.02 0.42 -0.75 4.35 4.25 2o1xB1 LEU 546 HB2 0.35 -0.03 0.02 -0.04 1.64 1.93 2o1xB1 LEU 546 HB3 0.07 0.04 0.02 -0.04 1.64 1.73 2o1xB1 LEU 546 HG 0.07 0.05 -0.22 -0.04 1.64 1.50 2o1xB1 LEU 546 HD13 0.16 -0.01 -0.03 -0.04 0.93 1.00 2o1xB1 LEU 546 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 2o1xB1 ARG 547 H 0.02 0.61 -0.21 -0.55 8.46 8.33 2o1xB1 ARG 547 HA 0.02 0.08 0.39 -0.75 4.34 4.07 2o1xB1 ARG 547 HB2 0.00 0.02 0.06 -0.04 1.90 1.94 2o1xB1 ARG 547 HB3 0.01 0.05 0.11 -0.04 1.80 1.93 2o1xB1 ARG 547 HG2 0.01 -0.01 -0.21 -0.04 1.67 1.42 2o1xB1 ARG 547 HG3 0.01 0.05 0.00 -0.04 1.67 1.69 2o1xB1 ARG 547 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.11 2o1xB1 ARG 547 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.13 2o1xB1 GLU 548 H 0.04 0.33 -0.28 -0.55 8.60 8.14 2o1xB1 GLU 548 HA 0.03 0.06 0.34 -0.75 4.29 3.96 2o1xB1 GLU 548 HB2 0.03 0.09 0.13 -0.04 2.09 2.29 2o1xB1 GLU 548 HB3 0.05 0.05 0.11 -0.04 1.99 2.16 2o1xB1 GLU 548 HG2 0.04 -0.00 -0.12 -0.04 2.34 2.21 2o1xB1 GLU 548 HG3 0.03 -0.01 0.03 -0.04 2.34 2.34 2o1xB1 VAL 549 H 0.08 0.52 -0.10 -0.55 8.24 8.19 2o1xB1 VAL 549 HA 0.05 0.07 0.46 -0.75 4.13 3.95 2o1xB1 VAL 549 HB 0.11 0.02 0.04 -0.04 2.12 2.25 2o1xB1 VAL 549 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.80 2o1xB1 VAL 549 HG23 0.11 0.02 -0.03 -0.04 0.95 1.01 2o1xB1 GLY 550 H 0.05 0.57 -0.19 -0.55 8.43 8.32 2o1xB1 GLY 550 HA2 0.03 0.04 0.37 -0.51 4.01 3.94 2o1xB1 GLY 550 HA3 0.03 0.06 0.24 -0.51 4.01 3.83 2o1xB1 GLY 551 H 0.03 0.19 -0.52 -0.55 8.43 7.58 2o1xB1 GLY 551 HA2 0.03 0.06 0.61 -0.51 4.01 4.20 2o1xB1 GLY 551 HA3 0.02 0.04 0.28 -0.51 4.01 3.84 2o1xB1 ARG 552 H 0.03 0.24 -0.35 -0.55 8.46 7.83 2o1xB1 ARG 552 HA 0.02 0.21 0.89 -0.75 4.34 4.70 2o1xB1 ARG 552 HB2 0.02 -0.08 0.15 -0.04 1.90 1.95 2o1xB1 ARG 552 HB3 0.02 0.01 -0.13 -0.04 1.80 1.65 2o1xB1 ARG 552 HG2 0.02 0.22 0.13 -0.04 1.67 2.01 2o1xB1 ARG 552 HG3 0.02 -0.12 0.11 -0.04 1.67 1.64 2o1xB1 ARG 552 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 2o1xB1 ARG 552 HD3 0.02 0.13 0.05 -0.04 3.22 3.39 2o1xB1 ALA 553 H 0.02 0.36 -0.20 -0.55 8.40 8.03 2o1xB1 ALA 553 HA 0.01 -0.10 0.75 -0.75 4.34 4.25 2o1xB1 ALA 553 HB3 0.01 0.04 -0.06 -0.04 1.41 1.36 2o1xB1 ARG 554 H 0.01 0.14 0.29 -0.55 8.46 8.34 2o1xB1 ARG 554 HA 0.01 0.01 0.51 -0.75 4.34 4.11 2o1xB1 ARG 554 HB2 0.01 -0.10 0.22 -0.04 1.90 1.98 2o1xB1 ARG 554 HB3 0.00 0.07 0.11 -0.04 1.80 1.94 2o1xB1 ARG 554 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 2o1xB1 ARG 554 HG3 0.01 -0.04 0.11 -0.04 1.67 1.71 2o1xB1 ARG 554 HD2 0.00 -0.04 0.03 -0.04 3.22 3.18 2o1xB1 ARG 554 HD3 0.00 -0.05 0.03 -0.04 3.22 3.16 2o1xB1 ALA 555 H 0.00 0.46 0.17 -0.55 8.40 8.48 2o1xB1 ALA 555 HA 0.00 0.17 0.81 -0.75 4.34 4.57 2o1xB1 ALA 555 HB3 -0.00 -0.01 -0.06 -0.04 1.41 1.30 2o1xB1 LEU 556 H -0.01 0.98 0.42 -0.55 8.37 9.21 2o1xB1 LEU 556 HA -0.01 0.15 0.94 -0.75 4.35 4.68 2o1xB1 LEU 556 HB2 -0.02 -0.06 0.03 -0.04 1.64 1.55 2o1xB1 LEU 556 HB3 -0.02 0.00 0.02 -0.04 1.64 1.61 2o1xB1 LEU 556 HG 0.00 0.03 -0.35 -0.04 1.64 1.28 2o1xB1 LEU 556 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 2o1xB1 LEU 556 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 2o1xB1 ILE 557 H -0.02 0.64 0.29 -0.55 8.25 8.62 2o1xB1 ILE 557 HA -0.02 0.18 0.97 -0.75 4.18 4.56 2o1xB1 ILE 557 HB -0.01 -0.08 0.05 -0.04 1.89 1.81 2o1xB1 ILE 557 HG12 -0.01 0.05 -0.14 -0.04 1.49 1.35 2o1xB1 ILE 557 HG13 -0.01 -0.04 -0.36 -0.04 1.21 0.76 2o1xB1 ILE 557 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 2o1xB1 ILE 557 HD13 -0.01 0.00 -0.16 -0.04 0.88 0.67 2o1xB1 THR 558 H -0.02 0.53 0.30 -0.55 8.28 8.54 2o1xB1 THR 558 HA 0.11 0.37 1.12 -0.75 4.39 5.23 2o1xB1 THR 558 HB 0.04 -0.04 0.01 -0.04 4.32 4.28 2o1xB1 THR 558 HG23 -0.18 0.01 -0.13 -0.04 1.22 0.87 2o1xB1 VAL 559 H 0.11 0.55 0.36 -0.55 8.24 8.72 2o1xB1 VAL 559 HA 0.02 0.40 1.10 -0.75 4.13 4.90 2o1xB1 VAL 559 HB -0.04 -0.13 0.04 -0.04 2.12 1.94 2o1xB1 VAL 559 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 2o1xB1 VAL 559 HG23 -0.01 0.04 -0.25 -0.04 0.95 0.70 2o1xB1 GLU 560 H -0.01 0.56 0.29 -0.55 8.60 8.89 2o1xB1 GLU 560 HA -0.13 0.08 0.92 -0.75 4.29 4.41 2o1xB1 GLU 560 HB2 -0.03 -0.06 -0.03 -0.04 2.09 1.93 2o1xB1 GLU 560 HB3 0.11 0.05 -0.16 -0.04 1.99 1.95 2o1xB1 GLU 560 HG2 0.04 0.24 0.07 -0.04 2.34 2.65 2o1xB1 GLU 560 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 2o1xB1 ASP 561 H -0.15 0.15 0.07 -0.55 8.40 7.93 2o1xB1 ASP 561 HA -0.09 0.16 0.75 -0.75 4.63 4.70 2o1xB1 ASP 561 HB2 -0.16 -0.04 0.12 -0.04 2.71 2.59 2o1xB1 ASP 561 HB3 -0.12 0.03 0.19 -0.04 2.70 2.76 2o1xB1 ASN 562 H -0.07 0.64 -0.29 -0.55 8.53 8.27 2o1xB1 ASN 562 HA -0.15 0.02 0.63 -0.75 4.76 4.51 2o1xB1 ASN 562 HB2 -0.09 -0.03 -0.39 -0.04 2.88 2.33 2o1xB1 ASN 562 HB3 -0.05 0.00 -0.17 -0.04 2.79 2.54 2o1xB1 ASN 562 HD21 -0.03 -0.02 -0.12 -0.04 7.03 6.82 2o1xB1 ASN 562 HD22 -0.05 0.68 -0.19 -0.04 7.74 8.13 2o1xB1 THR 563 H -0.26 0.68 0.28 -0.55 8.28 8.43 2o1xB1 THR 563 HA -0.11 0.25 0.62 -0.75 4.39 4.39 2o1xB1 THR 563 HB -0.18 0.09 0.21 -0.04 4.32 4.39 2o1xB1 THR 563 HG23 0.03 -0.00 -0.16 -0.04 1.22 1.04 2o1xB1 VAL 564 H -0.03 0.52 0.17 -0.55 8.24 8.34 2o1xB1 VAL 564 HA -0.01 0.02 0.38 -0.75 4.13 3.77 2o1xB1 VAL 564 HB -0.02 0.11 -0.02 -0.04 2.12 2.15 2o1xB1 VAL 564 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 2o1xB1 VAL 564 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.68 2o1xB1 VAL 565 H 0.00 0.07 -0.19 -0.55 8.24 7.58 2o1xB1 VAL 565 HA 0.00 0.08 0.33 -0.75 4.13 3.78 2o1xB1 VAL 565 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 2o1xB1 VAL 565 HG13 0.02 0.03 -0.16 -0.04 0.97 0.82 2o1xB1 VAL 565 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 2o1xB1 GLY 566 H 0.01 0.17 0.16 -0.55 8.43 8.21 2o1xB1 GLY 566 HA2 0.02 0.05 0.29 -0.51 4.01 3.85 2o1xB1 GLY 566 HA3 0.03 0.09 0.39 -0.51 4.01 4.01 2o1xB1 GLY 567 H 0.02 0.09 -0.52 -0.55 8.43 7.47 2o1xB1 GLY 567 HA2 0.03 0.28 0.26 -0.51 4.01 4.07 2o1xB1 GLY 567 HA3 0.03 0.03 0.08 -0.51 4.01 3.64 2o1xB1 PHE 568 H 0.16 0.11 -0.02 -0.55 8.34 8.04 2o1xB1 PHE 568 HA 0.01 0.19 0.41 -0.75 4.62 4.48 2o1xB1 PHE 568 HB2 -0.04 -0.00 0.03 -0.04 3.15 3.10 2o1xB1 PHE 568 HB3 -0.05 -0.05 -0.00 -0.04 3.06 2.92 2o1xB1 PHE 568 HD2 -0.01 0.00 -0.12 -0.04 7.28 7.12 2o1xB1 PHE 568 HE2 -0.00 0.13 -0.03 -0.04 7.38 7.44 2o1xB1 PHE 568 HZ -0.37 -0.02 -0.08 -0.04 7.32 6.80 2o1xB1 GLY 569 H 0.04 0.11 -0.19 -0.55 8.43 7.84 2o1xB1 GLY 569 HA2 -0.22 0.09 0.27 -0.51 4.01 3.63 2o1xB1 GLY 569 HA3 -0.07 0.10 0.21 -0.51 4.01 3.74 2o1xB1 GLY 570 H -0.04 0.03 -0.44 -0.55 8.43 7.44 2o1xB1 GLY 570 HA2 -0.05 0.06 0.30 -0.51 4.01 3.81 2o1xB1 GLY 570 HA3 -0.02 0.00 0.18 -0.51 4.01 3.66 2o1xB1 ALA 571 H -0.04 0.42 -0.26 -0.55 8.40 7.97 2o1xB1 ALA 571 HA -0.01 0.05 0.39 -0.75 4.34 4.02 2o1xB1 ALA 571 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 2o1xB1 VAL 572 H -0.25 0.54 -0.16 -0.55 8.24 7.82 2o1xB1 VAL 572 HA -0.06 -0.00 0.44 -0.75 4.13 3.75 2o1xB1 VAL 572 HB -0.28 0.15 0.09 -0.04 2.12 2.04 2o1xB1 VAL 572 HG13 -0.10 -0.01 -0.13 -0.04 0.97 0.70 2o1xB1 VAL 572 HG23 -0.65 0.04 -0.01 -0.04 0.95 0.29 2o1xB1 LEU 573 H -0.10 0.40 -0.16 -0.55 8.37 7.97 2o1xB1 LEU 573 HA -0.07 0.06 0.30 -0.75 4.35 3.89 2o1xB1 LEU 573 HB2 -0.05 0.02 0.13 -0.04 1.64 1.70 2o1xB1 LEU 573 HB3 -0.05 -0.00 0.00 -0.04 1.64 1.55 2o1xB1 LEU 573 HG -0.08 0.25 0.03 -0.04 1.64 1.79 2o1xB1 LEU 573 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.74 2o1xB1 LEU 573 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 2o1xB1 GLU 574 H -0.04 0.62 -0.11 -0.55 8.60 8.52 2o1xB1 GLU 574 HA -0.03 -0.00 0.42 -0.75 4.29 3.92 2o1xB1 GLU 574 HB2 -0.02 0.12 0.13 -0.04 2.09 2.28 2o1xB1 GLU 574 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 2o1xB1 GLU 574 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 2o1xB1 GLU 574 HG3 -0.02 0.07 0.08 -0.04 2.34 2.43 2o1xB1 ALA 575 H -0.03 0.53 -0.24 -0.55 8.40 8.12 2o1xB1 ALA 575 HA -0.02 -0.00 0.42 -0.75 4.34 4.00 2o1xB1 ALA 575 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2o1xB1 LEU 576 H -0.04 0.75 0.00 -0.55 8.37 8.54 2o1xB1 LEU 576 HA -0.04 -0.03 0.29 -0.75 4.35 3.82 2o1xB1 LEU 576 HB2 -0.08 0.09 0.13 -0.04 1.64 1.74 2o1xB1 LEU 576 HB3 -0.10 0.15 -0.03 -0.04 1.64 1.61 2o1xB1 LEU 576 HG -0.03 0.04 -0.01 -0.04 1.64 1.59 2o1xB1 LEU 576 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.70 2o1xB1 LEU 576 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 2o1xB1 ASN 577 H -0.07 0.53 -0.27 -0.55 8.53 8.17 2o1xB1 ASN 577 HA -0.14 0.05 0.51 -0.75 4.76 4.42 2o1xB1 ASN 577 HB2 -0.07 0.02 0.10 -0.04 2.88 2.89 2o1xB1 ASN 577 HB3 -0.04 0.10 0.15 -0.04 2.79 2.96 2o1xB1 ASN 577 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.95 2o1xB1 ASN 577 HD22 -0.06 0.03 0.04 -0.04 7.74 7.71 2o1xB1 SER 578 H -0.03 0.52 -0.09 -0.55 8.46 8.31 2o1xB1 SER 578 HA -0.01 0.05 0.63 -0.75 4.49 4.40 2o1xB1 SER 578 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.90 2o1xB1 SER 578 HB3 -0.01 -0.06 0.12 -0.04 3.93 3.94 2o1xB1 MET 579 H -0.03 0.36 -0.37 -0.55 8.47 7.89 2o1xB1 MET 579 HA -0.00 0.07 0.67 -0.75 4.52 4.51 2o1xB1 MET 579 HB2 -0.02 0.07 0.03 -0.04 2.15 2.19 2o1xB1 MET 579 HB3 -0.00 -0.04 0.06 -0.04 2.03 2.00 2o1xB1 MET 579 HG2 -0.01 -0.04 -0.03 -0.04 2.63 2.51 2o1xB1 MET 579 HG3 -0.01 0.02 -0.14 -0.04 2.56 2.39 2o1xB1 MET 579 HE3 -0.00 0.04 -0.37 -0.04 2.10 1.73 2o1xB1 ASN 580 H -0.02 0.22 -0.68 -0.55 8.53 7.51 2o1xB1 ASN 580 HA 0.02 0.04 0.32 -0.75 4.76 4.39 2o1xB1 ASN 580 HB2 0.04 -0.02 -0.15 -0.04 2.88 2.71 2o1xB1 ASN 580 HB3 0.07 -0.01 0.24 -0.04 2.79 3.05 2o1xB1 ASN 580 HD21 0.06 -0.08 0.02 -0.04 7.03 6.99 2o1xB1 ASN 580 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 2o1xB1 LEU 581 H -0.13 0.60 0.04 -0.55 8.37 8.33 2o1xB1 LEU 581 HA 0.11 0.13 0.82 -0.75 4.35 4.66 2o1xB1 LEU 581 HB2 -0.04 -0.03 0.00 -0.04 1.64 1.54 2o1xB1 LEU 581 HB3 -0.00 0.03 -0.10 -0.04 1.64 1.52 2o1xB1 LEU 581 HG 0.02 0.22 -0.35 -0.04 1.64 1.49 2o1xB1 LEU 581 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.76 2o1xB1 LEU 581 HD23 0.04 0.01 -0.03 -0.04 0.89 0.86 2o1xB1 HIS 582 H 0.13 0.15 0.06 -0.55 8.41 8.20 2o1xB1 HIS 582 HA -0.00 0.21 0.95 -0.75 4.63 5.04 2o1xB1 HIS 582 HB2 -0.00 -0.02 0.05 -0.04 3.26 3.25 2o1xB1 HIS 582 HB3 -0.00 -0.02 0.13 -0.04 3.20 3.26 2o1xB1 HIS 582 HD2 -0.00 -0.04 -0.05 -0.04 6.97 6.83 2o1xB1 HIS 582 HE1 -0.00 -0.00 -0.20 -0.04 7.75 7.51 2o1xB1 PRO 583 HA 0.03 0.12 0.51 -0.51 4.44 4.60 2o1xB1 PRO 583 HB2 0.01 0.03 -0.08 -0.04 2.28 2.19 2o1xB1 PRO 583 HB3 0.02 0.20 0.08 -0.04 2.02 2.28 2o1xB1 PRO 583 HG2 -0.01 -0.07 -0.16 -0.04 2.03 1.75 2o1xB1 PRO 583 HG3 0.00 0.00 0.01 -0.04 2.03 2.00 2o1xB1 PRO 583 HD2 -0.03 0.11 -0.19 -0.04 3.68 3.53 2o1xB1 PRO 583 HD3 0.01 0.14 -0.02 -0.04 3.65 3.75 2o1xB1 THR 584 H 0.01 0.39 0.31 -0.55 8.28 8.44 2o1xB1 THR 584 HA 0.01 0.06 0.74 -0.75 4.39 4.45 2o1xB1 THR 584 HB 0.00 0.10 0.32 -0.04 4.32 4.70 2o1xB1 THR 584 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 2o1xB1 VAL 585 H -0.01 0.22 0.17 -0.55 8.24 8.08 2o1xB1 VAL 585 HA -0.02 0.31 0.97 -0.75 4.13 4.63 2o1xB1 VAL 585 HB -0.03 -0.04 0.05 -0.04 2.12 2.07 2o1xB1 VAL 585 HG13 -0.06 -0.04 -0.24 -0.04 0.97 0.59 2o1xB1 VAL 585 HG23 -0.03 0.07 -0.28 -0.04 0.95 0.66 2o1xB1 ARG 586 H -0.02 0.69 0.34 -0.55 8.46 8.92 2o1xB1 ARG 586 HA -0.02 0.16 0.99 -0.75 4.34 4.72 2o1xB1 ARG 586 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.02 2o1xB1 ARG 586 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.72 2o1xB1 ARG 586 HG2 -0.01 -0.00 -0.24 -0.04 1.67 1.37 2o1xB1 ARG 586 HG3 -0.01 0.03 -0.09 -0.04 1.67 1.57 2o1xB1 ARG 586 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2o1xB1 ARG 586 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 2o1xB1 VAL 587 H -0.02 0.21 0.09 -0.55 8.24 7.97 2o1xB1 VAL 587 HA -0.02 0.17 0.95 -0.75 4.13 4.47 2o1xB1 VAL 587 HB -0.02 0.02 0.12 -0.04 2.12 2.20 2o1xB1 VAL 587 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 2o1xB1 VAL 587 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.71 2o1xB1 LEU 588 H -0.00 0.68 0.38 -0.55 8.37 8.88 2o1xB1 LEU 588 HA -0.01 0.17 0.92 -0.75 4.35 4.67 2o1xB1 LEU 588 HB2 -0.01 -0.14 0.18 -0.04 1.64 1.63 2o1xB1 LEU 588 HB3 -0.02 0.17 0.04 -0.04 1.64 1.79 2o1xB1 LEU 588 HG -0.01 0.09 -0.01 -0.04 1.64 1.68 2o1xB1 LEU 588 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.88 2o1xB1 LEU 588 HD23 -0.01 -0.00 -0.29 -0.04 0.89 0.54 2o1xB1 GLY 589 H -0.01 0.38 0.15 -0.55 8.43 8.40 2o1xB1 GLY 589 HA2 -0.03 0.10 0.36 -0.51 4.01 3.92 2o1xB1 GLY 589 HA3 -0.02 0.05 0.44 -0.51 4.01 3.97 2o1xB1 ILE 590 H -0.04 0.46 0.14 -0.55 8.25 8.26 2o1xB1 ILE 590 HA -0.00 0.20 0.80 -0.75 4.18 4.42 2o1xB1 ILE 590 HB -0.09 -0.10 -0.07 -0.04 1.89 1.60 2o1xB1 ILE 590 HG12 0.01 -0.10 -0.10 -0.04 1.49 1.26 2o1xB1 ILE 590 HG13 0.06 0.08 -0.09 -0.04 1.21 1.22 2o1xB1 ILE 590 HG23 -0.03 0.06 -0.03 -0.04 0.93 0.89 2o1xB1 ILE 590 HD13 -0.00 -0.05 -0.12 -0.04 0.88 0.67 2o1xB1 PRO 591 HA -0.02 0.03 0.50 -0.51 4.44 4.44 2o1xB1 PRO 591 HB2 -0.01 0.01 -0.07 -0.04 2.28 2.16 2o1xB1 PRO 591 HB3 -0.01 0.09 0.14 -0.04 2.02 2.19 2o1xB1 PRO 591 HG2 -0.00 0.00 0.08 -0.04 2.03 2.07 2o1xB1 PRO 591 HG3 -0.00 0.12 0.11 -0.04 2.03 2.21 2o1xB1 PRO 591 HD2 0.00 -0.00 0.38 -0.04 3.68 4.02 2o1xB1 PRO 591 HD3 -0.01 0.34 0.31 -0.04 3.65 4.25 2o1xB1 ASP 592 H -0.02 0.17 0.13 -0.55 8.40 8.13 2o1xB1 ASP 592 HA -0.04 0.06 0.55 -0.75 4.63 4.45 2o1xB1 ASP 592 HB2 -0.02 -0.05 0.17 -0.04 2.71 2.77 2o1xB1 ASP 592 HB3 -0.02 0.04 0.22 -0.04 2.70 2.90 2o1xB1 GLU 593 H -0.07 0.78 -0.13 -0.55 8.60 8.63 2o1xB1 GLU 593 HA -0.14 0.02 0.61 -0.75 4.29 4.03 2o1xB1 GLU 593 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 2o1xB1 GLU 593 HB3 -0.02 -0.11 -0.54 -0.04 1.99 1.28 2o1xB1 GLU 593 HG2 0.02 -0.02 -0.17 -0.04 2.34 2.12 2o1xB1 GLU 593 HG3 0.05 0.07 -0.09 -0.04 2.34 2.33 2o1xB1 PHE 594 H 0.03 0.09 0.11 -0.55 8.34 8.02 2o1xB1 PHE 594 HA 0.10 0.08 0.45 -0.75 4.62 4.49 2o1xB1 PHE 594 HB2 0.06 0.02 0.04 -0.04 3.15 3.23 2o1xB1 PHE 594 HB3 0.08 -0.09 0.06 -0.04 3.06 3.07 2o1xB1 PHE 594 HD2 0.12 0.01 0.04 -0.04 7.28 7.41 2o1xB1 PHE 594 HE2 0.05 0.03 -0.02 -0.04 7.38 7.39 2o1xB1 PHE 594 HZ -0.07 0.02 -0.04 -0.04 7.32 7.20 2o1xB1 GLN 595 H 0.25 0.10 0.12 -0.55 8.47 8.40 2o1xB1 GLN 595 HA 0.08 0.21 0.88 -0.75 4.36 4.78 2o1xB1 GLN 595 HB2 0.09 -0.14 0.12 -0.04 2.15 2.18 2o1xB1 GLN 595 HB3 0.04 0.08 0.00 -0.04 2.02 2.10 2o1xB1 GLN 595 HG2 0.06 0.02 -0.11 -0.04 2.40 2.33 2o1xB1 GLN 595 HG3 0.03 -0.09 -0.04 -0.04 2.39 2.25 2o1xB1 GLN 595 HE21 0.02 -0.02 -0.10 -0.04 6.97 6.82 2o1xB1 GLN 595 HE22 0.02 0.39 -0.21 -0.04 7.69 7.86 2o1xB1 GLU 596 H 0.04 0.20 0.09 -0.55 8.60 8.37 2o1xB1 GLU 596 HA 0.08 -0.08 0.48 -0.75 4.29 4.01 2o1xB1 GLU 596 HB2 -0.13 0.04 0.02 -0.04 2.09 1.98 2o1xB1 GLU 596 HB3 -0.32 0.06 0.13 -0.04 1.99 1.82 2o1xB1 GLU 596 HG2 0.01 0.02 0.06 -0.04 2.34 2.38 2o1xB1 GLU 596 HG3 -0.04 0.09 0.03 -0.04 2.34 2.38 2o1xB1 HIS 597 H 0.07 0.07 0.15 -0.55 8.41 8.16 2o1xB1 HIS 597 HA 0.04 0.18 0.62 -0.75 4.63 4.71 2o1xB1 HIS 597 HB2 0.01 0.20 0.00 -0.04 3.26 3.44 2o1xB1 HIS 597 HB3 0.05 0.01 0.03 -0.04 3.20 3.24 2o1xB1 HIS 597 HD2 -0.00 0.15 -0.51 -0.04 6.97 6.56 2o1xB1 HIS 597 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.64 2o1xB1 ALA 598 H 0.07 0.46 0.08 -0.55 8.40 8.46 2o1xB1 ALA 598 HA -0.00 0.02 0.55 -0.75 4.34 4.15 2o1xB1 ALA 598 HB3 -0.03 0.03 -0.19 -0.04 1.41 1.18 2o1xB1 THR 599 H -0.01 0.15 0.18 -0.55 8.28 8.05 2o1xB1 THR 599 HA -0.00 0.14 0.65 -0.75 4.39 4.42 2o1xB1 THR 599 HB -0.00 -0.08 0.14 -0.04 4.32 4.34 2o1xB1 THR 599 HG23 0.01 0.06 0.08 -0.04 1.22 1.33 2o1xB1 ALA 600 H -0.03 0.25 0.13 -0.55 8.40 8.20 2o1xB1 ALA 600 HA -0.21 0.04 0.31 -0.75 4.34 3.72 2o1xB1 ALA 600 HB3 -0.12 0.04 0.00 -0.04 1.41 1.29 2o1xB1 GLU 601 H -0.02 0.04 -0.40 -0.55 8.60 7.67 2o1xB1 GLU 601 HA 0.07 0.10 0.28 -0.75 4.29 3.99 2o1xB1 GLU 601 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 2o1xB1 GLU 601 HB3 0.03 0.08 0.03 -0.04 1.99 2.09 2o1xB1 GLU 601 HG2 0.07 0.10 0.02 -0.04 2.34 2.48 2o1xB1 GLU 601 HG3 0.12 0.01 -0.02 -0.04 2.34 2.41 2o1xB1 SER 602 H -0.03 0.12 -0.13 -0.55 8.46 7.87 2o1xB1 SER 602 HA -0.02 0.16 0.72 -0.75 4.49 4.61 2o1xB1 SER 602 HB2 -0.02 0.08 -0.04 -0.04 3.95 3.94 2o1xB1 SER 602 HB3 -0.01 0.07 0.09 -0.04 3.93 4.04 2o1xB1 VAL 603 H -0.07 0.41 -0.16 -0.55 8.24 7.88 2o1xB1 VAL 603 HA -0.01 0.11 0.33 -0.75 4.13 3.79 2o1xB1 VAL 603 HB -0.17 -0.01 0.06 -0.04 2.12 1.97 2o1xB1 VAL 603 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 2o1xB1 VAL 603 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.81 2o1xB1 HIS 604 H -0.10 0.51 -0.18 -0.55 8.41 8.10 2o1xB1 HIS 604 HA -0.00 0.07 0.39 -0.75 4.63 4.32 2o1xB1 HIS 604 HB2 -0.01 0.09 0.07 -0.04 3.26 3.38 2o1xB1 HIS 604 HB3 -0.07 -0.08 -0.13 -0.04 3.20 2.88 2o1xB1 HIS 604 HD2 0.03 0.02 -0.13 -0.04 6.97 6.84 2o1xB1 HIS 604 HE1 0.04 0.01 0.01 -0.04 7.75 7.76 2o1xB1 ALA 605 H 0.02 0.35 -0.31 -0.55 8.40 7.91 2o1xB1 ALA 605 HA -0.06 -0.09 0.49 -0.75 4.34 3.93 2o1xB1 ALA 605 HB3 -0.03 0.04 0.18 -0.04 1.41 1.56 2o1xB1 ARG 606 H -0.00 0.68 -0.09 -0.55 8.46 8.50 2o1xB1 ARG 606 HA -0.01 0.08 0.39 -0.75 4.34 4.04 2o1xB1 ARG 606 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 2o1xB1 ARG 606 HB3 -0.00 -0.01 0.05 -0.04 1.80 1.80 2o1xB1 ARG 606 HG2 -0.01 0.00 0.00 -0.04 1.67 1.63 2o1xB1 ARG 606 HG3 -0.01 0.05 0.05 -0.04 1.67 1.71 2o1xB1 ARG 606 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2o1xB1 ARG 606 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.07 2o1xB1 ALA 607 H 0.02 0.24 -0.32 -0.55 8.40 7.80 2o1xB1 ALA 607 HA 0.01 0.12 0.70 -0.75 4.34 4.41 2o1xB1 ALA 607 HB3 0.04 -0.02 0.13 -0.04 1.41 1.52 2o1xB1 GLY 608 H -0.01 0.27 -0.33 -0.55 8.43 7.81 2o1xB1 GLY 608 HA2 -0.03 0.01 0.29 -0.51 4.01 3.76 2o1xB1 GLY 608 HA3 -0.02 0.14 0.47 -0.51 4.01 4.09 2o1xB1 ILE 609 H -0.05 0.30 0.04 -0.55 8.25 7.99 2o1xB1 ILE 609 HA -0.05 0.31 0.95 -0.75 4.18 4.63 2o1xB1 ILE 609 HB -0.03 -0.07 -0.00 -0.04 1.89 1.75 2o1xB1 ILE 609 HG12 -0.06 0.04 -0.11 -0.04 1.49 1.32 2o1xB1 ILE 609 HG13 -0.16 -0.01 -0.33 -0.04 1.21 0.67 2o1xB1 ILE 609 HG23 -0.03 0.05 -0.34 -0.04 0.93 0.56 2o1xB1 ILE 609 HD13 -0.54 -0.02 -0.16 -0.04 0.88 0.12 2o1xB1 ASP 610 H -0.19 0.15 -0.05 -0.55 8.40 7.75 2o1xB1 ASP 610 HA -1.35 0.12 0.64 -0.75 4.63 3.28 2o1xB1 ASP 610 HB2 -0.64 -0.01 0.09 -0.04 2.71 2.10 2o1xB1 ASP 610 HB3 -0.42 -0.05 -0.12 -0.04 2.70 2.07 2o1xB1 ALA 611 H -0.34 0.10 0.10 -0.55 8.40 7.70 2o1xB1 ALA 611 HA -0.04 0.15 0.26 -0.75 4.34 3.97 2o1xB1 ALA 611 HB3 -0.01 0.03 0.02 -0.04 1.41 1.40 2o1xB1 PRO 612 HA -0.03 0.13 0.41 -0.51 4.44 4.44 2o1xB1 PRO 612 HB2 -0.06 -0.01 -0.01 -0.04 2.28 2.16 2o1xB1 PRO 612 HB3 -0.04 0.10 0.03 -0.04 2.02 2.08 2o1xB1 PRO 612 HG2 -0.05 0.02 0.02 -0.04 2.03 1.97 2o1xB1 PRO 612 HG3 -0.04 0.11 0.03 -0.04 2.03 2.10 2o1xB1 PRO 612 HD2 -0.13 -0.04 -0.11 -0.04 3.68 3.36 2o1xB1 PRO 612 HD3 -0.07 0.11 0.08 -0.04 3.65 3.74 2o1xB1 ALA 613 H -0.08 0.11 -0.35 -0.55 8.40 7.54 2o1xB1 ALA 613 HA -0.04 0.05 0.41 -0.75 4.34 4.02 2o1xB1 ALA 613 HB3 -0.06 0.06 -0.07 -0.04 1.41 1.30 2o1xB1 ILE 614 H -0.05 0.45 -0.23 -0.55 8.25 7.87 2o1xB1 ILE 614 HA -0.02 0.04 0.39 -0.75 4.18 3.84 2o1xB1 ILE 614 HB -0.02 0.13 0.01 -0.04 1.89 1.97 2o1xB1 ILE 614 HG12 -0.02 -0.01 -0.10 -0.04 1.49 1.33 2o1xB1 ILE 614 HG13 -0.04 0.07 -0.32 -0.04 1.21 0.89 2o1xB1 ILE 614 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.69 2o1xB1 ILE 614 HD13 0.02 -0.01 -0.31 -0.04 0.88 0.55 2o1xB1 ARG 615 H -0.03 0.47 -0.23 -0.55 8.46 8.12 2o1xB1 ARG 615 HA -0.01 0.04 0.39 -0.75 4.34 4.00 2o1xB1 ARG 615 HB2 -0.02 0.13 0.14 -0.04 1.90 2.11 2o1xB1 ARG 615 HB3 -0.01 -0.00 -0.03 -0.04 1.80 1.71 2o1xB1 ARG 615 HG2 -0.01 0.07 0.02 -0.04 1.67 1.71 2o1xB1 ARG 615 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 2o1xB1 ARG 615 HD2 -0.01 -0.11 -0.09 -0.04 3.22 2.97 2o1xB1 ARG 615 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 2o1xB1 THR 616 H -0.02 0.39 -0.19 -0.55 8.28 7.91 2o1xB1 THR 616 HA -0.01 0.05 0.51 -0.75 4.39 4.18 2o1xB1 THR 616 HB -0.02 0.13 0.17 -0.04 4.32 4.57 2o1xB1 THR 616 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 2o1xB1 VAL 617 H -0.02 0.59 -0.06 -0.55 8.24 8.21 2o1xB1 VAL 617 HA -0.01 0.01 0.46 -0.75 4.13 3.83 2o1xB1 VAL 617 HB -0.02 0.13 0.16 -0.04 2.12 2.35 2o1xB1 VAL 617 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 2o1xB1 VAL 617 HG23 -0.02 0.04 0.04 -0.04 0.95 0.97 2o1xB1 LEU 618 H -0.01 0.69 -0.15 -0.55 8.37 8.34 2o1xB1 LEU 618 HA -0.01 -0.01 0.33 -0.75 4.35 3.91 2o1xB1 LEU 618 HB2 -0.01 0.12 0.11 -0.04 1.64 1.81 2o1xB1 LEU 618 HB3 -0.01 -0.07 -0.09 -0.04 1.64 1.43 2o1xB1 LEU 618 HG -0.01 0.07 -0.05 -0.04 1.64 1.61 2o1xB1 LEU 618 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.62 2o1xB1 LEU 618 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 2o1xB1 ALA 619 H -0.01 0.40 -0.41 -0.55 8.40 7.83 2o1xB1 ALA 619 HA -0.01 0.17 0.50 -0.75 4.34 4.25 2o1xB1 ALA 619 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 2o1xB1 GLU 620 H -0.01 0.50 -0.08 -0.55 8.60 8.46 2o1xB1 GLU 620 HA -0.01 -0.01 0.40 -0.75 4.29 3.92 2o1xB1 GLU 620 HB2 -0.01 0.12 0.20 -0.04 2.09 2.36 2o1xB1 GLU 620 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 2o1xB1 GLU 620 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 2o1xB1 GLU 620 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 2o1xB1 LEU 621 H -0.01 0.26 -0.66 -0.55 8.37 7.42 2o1xB1 LEU 621 HA -0.00 0.07 0.51 -0.75 4.35 4.18 2o1xB1 LEU 621 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 2o1xB1 LEU 621 HB3 -0.00 -0.08 0.00 -0.04 1.64 1.52 2o1xB1 LEU 621 HG -0.01 0.04 -0.12 -0.04 1.64 1.51 2o1xB1 LEU 621 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.62 2o1xB1 LEU 621 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 2o1xB1 GLY 622 H -0.00 0.48 -0.31 -0.55 8.43 8.05 2o1xB1 GLY 622 HA2 -0.00 0.00 0.26 -0.51 4.01 3.76 2o1xB1 GLY 622 HA3 -0.00 0.11 0.77 -0.51 4.01 4.37 2o1xB1 VAL 623 H -0.00 0.36 -0.05 -0.55 8.24 7.99 2o1xB1 VAL 623 HA -0.00 -0.01 0.46 -0.75 4.13 3.83 2o1xB1 VAL 623 HB -0.01 0.04 -0.18 -0.04 2.12 1.93 2o1xB1 VAL 623 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 2o1xB1 VAL 623 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.82 2o1xB1 ASP 624 H -0.00 0.08 0.12 -0.55 8.40 8.05 2o1xB1 ASP 624 HA -0.00 0.12 0.65 -0.75 4.63 4.65 2o1xB1 ASP 624 HB2 -0.00 -0.04 0.20 -0.04 2.71 2.82 2o1xB1 ASP 624 HB3 -0.00 -0.02 -0.02 -0.04 2.70 2.62 2o1xB1 VAL 625 H -0.01 0.27 0.12 -0.55 8.24 8.07 2o1xB1 VAL 625 HA -0.01 0.17 0.77 -0.75 4.13 4.31 2o1xB1 VAL 625 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 2o1xB1 VAL 625 HG13 -0.01 0.06 -0.09 -0.04 0.97 0.89 2o1xB1 VAL 625 HG23 -0.01 0.08 -0.23 -0.04 0.95 0.75 2o1xB1 PRO 626 HA -0.00 0.02 0.45 -0.51 4.44 4.39 2o1xB1 PRO 626 HB2 -0.00 0.02 -0.08 -0.04 2.28 2.18 2o1xB1 PRO 626 HB3 -0.00 -0.06 0.11 -0.04 2.02 2.02 2o1xB1 PRO 626 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 2o1xB1 PRO 626 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 2o1xB1 PRO 626 HD2 -0.01 0.09 0.15 -0.04 3.68 3.88 2o1xB1 PRO 626 HD3 -0.00 0.35 0.23 -0.04 3.65 4.18 2o1xB1 ILE 627 H -0.00 0.01 0.17 -0.55 8.25 7.88 2o1xB1 ILE 627 HA -0.01 0.22 0.82 -0.75 4.18 4.46 2o1xB1 ILE 627 HB -0.01 0.02 -0.04 -0.04 1.89 1.82 2o1xB1 ILE 627 HG12 -0.01 0.10 0.00 -0.04 1.49 1.55 2o1xB1 ILE 627 HG13 -0.00 -0.13 0.15 -0.04 1.21 1.18 2o1xB1 ILE 627 HG23 -0.01 0.01 0.05 -0.04 0.93 0.94 2o1xB1 ILE 627 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.83 2o1xB1 GLU 628 H -0.00 -0.11 0.03 -0.55 8.60 7.96 2o1xB1 GLU 628 HA -0.00 -0.09 0.34 -0.75 4.29 3.78 2o1xB1 GLU 628 HB2 -0.01 0.26 -0.08 -0.04 2.09 2.22 2o1xB1 GLU 628 HB3 -0.00 -0.01 -0.05 -0.04 1.99 1.88 2o1xB1 GLU 628 HG2 -0.00 -0.01 -0.09 -0.04 2.34 2.19 2o1xB1 GLU 628 HG3 -0.00 -0.13 -0.28 -0.04 2.34 1.89 2o1xB1 VAL 629 H -0.00 0.06 0.03 -0.55 8.24 7.78 2o1xB1 VAL 629 HA -0.00 0.06 0.10 -0.75 4.13 3.53 2o1xB1 VAL 629 HB -0.00 0.04 0.04 -0.04 2.12 2.15 2o1xB1 VAL 629 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 2o1xB1 VAL 629 HG23 -0.00 0.00 0.07 -0.04 0.95 0.97