============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. TRP 5 1.040 -2.243 23.327 71.462 -99.200 -91.000 TRP6 5 1.020 -2.672 23.432 73.785 -99.200 -91.000 HIS 16 0.900 15.472 41.528 63.909 -99.200 -91.000 HIS 18 0.900 12.117 45.914 59.634 -99.200 -91.000 PHE 19 1.000 7.410 40.746 56.735 -99.200 -91.000 TRP 23 1.040 4.149 44.799 56.243 -99.200 -91.000 TRP6 23 1.020 4.580 44.705 53.921 -99.200 -91.000 TRP 25 1.040 5.176 37.212 64.826 -99.200 -91.000 TRP6 25 1.020 4.616 35.369 63.453 -99.200 -91.000 TRP 29 1.040 0.299 40.572 61.126 -99.200 -91.000 TRP6 29 1.020 2.435 39.689 60.646 -99.200 -91.000 PHE 36 1.000 -0.333 31.412 72.194 -99.200 -91.000 PHE 58 1.000 20.710 38.806 59.808 -99.200 -91.000 PHE 80 1.000 18.080 33.098 57.760 -99.200 -91.000 TYR 83 0.840 25.791 37.243 60.584 -99.200 -91.000 PHE 89 1.000 21.033 32.815 62.308 -99.200 -91.000 TYR 99 0.840 12.842 15.636 68.243 -99.200 -91.000 HIS 102 0.900 3.627 17.366 58.704 -99.200 -91.000 PHE 106 1.000 9.543 21.202 50.152 -99.200 -91.000 PHE 107 1.000 14.272 20.747 53.229 -99.200 -91.000 HIS 110 0.900 9.257 19.411 46.652 -99.200 -91.000 TYR 125 0.840 24.415 26.562 59.374 -99.200 -91.000 PHE 126 1.000 17.596 29.474 54.384 -99.200 -91.000 TYR 129 0.840 7.946 32.753 49.752 -99.200 -91.000 TYR 139 0.840 8.106 42.482 29.270 -99.200 -91.000 PHE 140 1.000 0.501 41.773 33.086 -99.200 -91.000 TRP 145 1.040 -4.313 55.239 28.170 -99.200 -91.000 TRP6 145 1.020 -2.359 55.906 29.321 -99.200 -91.000 TYR 161 0.840 11.444 55.525 20.568 -99.200 -91.000 PHE 167 1.000 0.647 53.642 25.576 -99.200 -91.000 PHE 183 1.000 9.183 50.221 32.912 -99.200 -91.000 HIS 187 0.900 9.084 44.606 42.875 -99.200 -91.000 PHE 192 1.000 19.375 49.418 36.974 -99.200 -91.000 PHE 197 1.000 11.352 44.810 25.984 -99.200 -91.000 TRP 198 1.040 17.611 48.007 22.732 -99.200 -91.000 TRP6 198 1.020 16.285 48.934 24.456 -99.200 -91.000 TYR 208 0.840 14.304 42.733 40.449 -99.200 -91.000 PHE 211 1.000 27.281 36.142 40.504 -99.200 -91.000 TYR 212 0.840 24.148 35.244 31.780 -99.200 -91.000 HIS 220 0.900 26.243 40.259 37.956 -99.200 -91.000 TRP 222 1.040 23.359 44.217 36.381 -99.200 -91.000 TRP6 222 1.020 22.758 46.313 37.296 -99.200 -91.000 PHE 227 1.000 23.663 46.123 32.798 -99.200 -91.000 HIS 233 0.900 19.536 51.012 22.349 -99.200 -91.000 TRP 237 1.040 13.605 53.623 25.321 -99.200 -91.000 TRP6 237 1.020 12.107 51.819 25.612 -99.200 -91.000 TYR 238 0.840 15.335 58.872 34.300 -99.200 -91.000 PHE 248 1.000 16.948 54.223 39.304 -99.200 -91.000 PHE 259 1.000 -0.655 50.398 35.772 -99.200 -91.000 PHE 266 1.000 5.774 47.877 28.516 -99.200 -91.000 HIS 268 0.900 8.884 41.948 33.264 -99.200 -91.000 TRP 270 1.040 5.405 39.205 40.956 -99.200 -91.000 TRP6 270 1.020 5.905 36.952 41.489 -99.200 -91.000 PHE 271 1.000 1.726 36.744 33.320 -99.200 -91.000 PHE 277 1.000 -3.448 47.555 40.534 -99.200 -91.000 PHE 288 1.000 -6.067 50.471 34.419 -99.200 -91.000 TRP 304 1.040 15.727 36.681 25.530 -99.200 -91.000 TRP6 304 1.020 17.780 37.722 26.084 -99.200 -91.000 TRP 317 1.040 10.712 30.115 60.141 -99.200 -91.000 TRP6 317 1.020 8.709 30.925 61.110 -99.200 -91.000 PHE 332 1.000 5.812 28.417 65.379 -99.200 -91.000 PHE 333 1.000 11.546 27.477 62.602 -99.200 -91.000 PHE 335 1.000 0.532 25.061 62.131 -99.200 -91.000 TYR 336 0.840 3.877 28.485 60.220 -99.200 -91.000 PHE 337 1.000 8.100 23.690 54.624 -99.200 -91.000 PHE 347 1.000 -5.768 28.819 50.654 -99.200 -91.000 TYR 354 0.840 -8.879 29.314 55.573 -99.200 -91.000 PHE 363 1.000 -7.908 33.172 49.589 -99.200 -91.000 TYR 379 0.840 2.008 40.550 50.776 -99.200 -91.000 PHE 389 1.000 4.604 30.694 53.045 -99.200 -91.000 TRP 390 1.040 5.078 23.138 49.772 -99.200 -91.000 TRP6 390 1.020 4.801 20.819 50.139 -99.200 -91.000 TYR 393 0.840 -0.787 28.841 40.742 -99.200 -91.000 TYR 395 0.840 -1.804 32.935 47.487 -99.200 -91.000 TRP 399 1.040 -5.282 35.669 44.665 -99.200 -91.000 TRP6 399 1.020 -3.713 37.336 44.072 -99.200 -91.000 TYR 411 0.840 4.486 36.252 29.168 -99.200 -91.000 TYR 416 0.840 6.533 34.183 24.484 -99.200 -91.000 PHE 421 1.000 23.324 30.708 39.184 -99.200 -91.000 TYR 434 0.840 28.215 34.920 47.149 -99.200 -91.000 TYR 437 0.840 37.142 40.324 47.357 -99.200 -91.000 TRP 438 1.040 26.828 39.012 45.149 -99.200 -91.000 TRP6 438 1.020 26.970 40.190 43.098 -99.200 -91.000 TYR 444 0.840 31.446 50.372 40.954 -99.200 -91.000 TYR 446 0.840 19.928 49.766 42.527 -99.200 -91.000 TRP 452 1.040 26.592 54.049 33.617 -99.200 -91.000 TRP6 452 1.020 27.113 51.746 33.761 -99.200 -91.000 TRP 463 1.040 32.148 48.683 29.521 -99.200 -91.000 TRP6 463 1.020 30.211 47.843 30.589 -99.200 -91.000 TYR 466 0.840 30.244 48.473 35.562 -99.200 -91.000 TYR 476 0.840 35.681 40.330 35.659 -99.200 -91.000 TYR 486 0.840 27.792 25.141 35.473 -99.200 -91.000 TYR 490 0.840 24.804 22.042 37.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1nB1 LYS 1 HA -3.13 -0.02 0.22 -0.75 4.32 0.63 1j1nB1 LYS 1 HB2 -0.69 -0.01 0.05 -0.04 1.87 1.18 1j1nB1 LYS 1 HB3 -0.50 -0.06 -0.01 -0.04 1.79 1.18 1j1nB1 LYS 1 HG2 -0.62 0.03 -0.27 -0.04 1.46 0.55 1j1nB1 LYS 1 HG3 -1.12 0.02 0.02 -0.04 1.46 0.34 1j1nB1 LYS 1 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 1j1nB1 LYS 1 HD3 -0.17 -0.05 -0.08 -0.04 1.68 1.34 1j1nB1 LYS 1 HE2 0.21 0.03 -0.10 -0.04 2.99 3.09 1j1nB1 LYS 1 HE3 0.05 -0.06 -0.07 -0.04 2.99 2.87 1j1nB1 GLU 2 H -2.39 0.19 0.13 -0.55 8.60 5.99 1j1nB1 GLU 2 HA -0.35 0.18 0.93 -0.75 4.29 4.30 1j1nB1 GLU 2 HB2 -0.12 0.09 0.08 -0.04 2.09 2.09 1j1nB1 GLU 2 HB3 -0.10 -0.12 0.14 -0.04 1.99 1.87 1j1nB1 GLU 2 HG2 -0.33 0.00 -0.19 -0.04 2.34 1.79 1j1nB1 GLU 2 HG3 0.05 0.11 -0.02 -0.04 2.34 2.44 1j1nB1 ALA 3 H -0.10 0.15 0.17 -0.55 8.40 8.07 1j1nB1 ALA 3 HA -0.04 0.11 0.42 -0.75 4.34 4.08 1j1nB1 ALA 3 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 1j1nB1 THR 4 H 0.05 0.00 -0.26 -0.55 8.28 7.52 1j1nB1 THR 4 HA 0.15 0.12 0.63 -0.75 4.39 4.53 1j1nB1 THR 4 HB 0.10 0.00 0.09 -0.04 4.32 4.47 1j1nB1 THR 4 HG23 0.22 -0.05 -0.01 -0.04 1.22 1.34 1j1nB1 TRP 5 H 0.25 0.28 -0.40 -0.55 7.97 7.56 1j1nB1 TRP 5 HA -0.03 -0.00 0.34 -0.75 4.62 4.17 1j1nB1 TRP 5 HB2 -0.01 0.15 0.08 -0.04 3.23 3.42 1j1nB1 TRP 5 HB3 -0.01 0.03 -0.15 -0.04 3.23 3.06 1j1nB1 TRP 5 HD1 -0.06 0.21 -0.43 -0.04 7.22 6.90 1j1nB1 TRP 5 HE1 -0.11 0.40 0.01 -0.04 10.20 10.45 1j1nB1 TRP 5 HE3 -0.01 -0.04 -0.00 -0.04 7.59 7.50 1j1nB1 TRP 5 HZ2 -0.11 -0.01 0.03 -0.04 7.44 7.31 1j1nB1 TRP 5 HZ3 -0.02 0.01 0.12 -0.04 7.13 7.20 1j1nB1 TRP 5 HH2 -0.05 -0.04 0.06 -0.04 7.19 7.12 1j1nB1 VAL 6 H 0.01 0.61 0.33 -0.55 8.24 8.65 1j1nB1 VAL 6 HA 0.10 0.14 0.70 -0.75 4.13 4.31 1j1nB1 VAL 6 HB 0.00 0.04 0.09 -0.04 2.12 2.20 1j1nB1 VAL 6 HG13 0.02 0.01 0.03 -0.04 0.97 0.98 1j1nB1 VAL 6 HG23 0.13 0.00 -0.04 -0.04 0.95 1.00 1j1nB1 THR 7 H -0.07 0.29 0.10 -0.55 8.28 8.06 1j1nB1 THR 7 HA 0.02 0.10 0.67 -0.75 4.39 4.42 1j1nB1 THR 7 HB -0.07 -0.01 -0.11 -0.04 4.32 4.09 1j1nB1 THR 7 HG23 -0.18 -0.01 -0.11 -0.04 1.22 0.88 1j1nB1 ASP 8 H 0.04 0.07 0.11 -0.55 8.40 8.07 1j1nB1 ASP 8 HA 0.33 0.14 0.51 -0.75 4.63 4.86 1j1nB1 ASP 8 HB2 0.12 0.00 0.08 -0.04 2.71 2.87 1j1nB1 ASP 8 HB3 0.07 -0.05 0.10 -0.04 2.70 2.77 1j1nB1 LYS 9 H -0.03 0.00 0.02 -0.55 8.42 7.85 1j1nB1 LYS 9 HA -0.05 0.19 0.75 -0.75 4.32 4.46 1j1nB1 LYS 9 HB2 -0.03 0.08 0.02 -0.04 1.87 1.89 1j1nB1 LYS 9 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1j1nB1 LYS 9 HG2 -0.03 -0.14 0.12 -0.04 1.46 1.37 1j1nB1 LYS 9 HG3 -0.05 0.06 -0.06 -0.04 1.46 1.37 1j1nB1 LYS 9 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1j1nB1 LYS 9 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.60 1j1nB1 LYS 9 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1j1nB1 LYS 9 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1j1nB1 PRO 10 HA -0.16 0.31 0.49 -0.51 4.44 4.58 1j1nB1 PRO 10 HB2 0.12 -0.04 -0.08 -0.04 2.28 2.23 1j1nB1 PRO 10 HB3 0.03 0.04 0.07 -0.04 2.02 2.13 1j1nB1 PRO 10 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.04 1j1nB1 PRO 10 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1j1nB1 PRO 10 HD2 -0.04 0.01 0.23 -0.04 3.68 3.84 1j1nB1 PRO 10 HD3 -0.11 0.20 0.20 -0.04 3.65 3.90 1j1nB1 LEU 11 H -0.10 0.60 0.40 -0.55 8.37 8.71 1j1nB1 LEU 11 HA -0.11 0.13 0.91 -0.75 4.35 4.52 1j1nB1 LEU 11 HB2 -0.12 0.06 0.02 -0.04 1.64 1.56 1j1nB1 LEU 11 HB3 -0.16 0.01 0.16 -0.04 1.64 1.61 1j1nB1 LEU 11 HG -0.19 -0.05 -0.41 -0.04 1.64 0.95 1j1nB1 LEU 11 HD13 -0.12 -0.02 0.00 -0.04 0.93 0.76 1j1nB1 LEU 11 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.57 1j1nB1 THR 12 H -0.13 0.21 0.15 -0.55 8.28 7.96 1j1nB1 THR 12 HA -0.23 0.29 1.04 -0.75 4.39 4.73 1j1nB1 THR 12 HB -0.12 -0.01 0.11 -0.04 4.32 4.26 1j1nB1 THR 12 HG23 -0.14 -0.02 -0.21 -0.04 1.22 0.81 1j1nB1 LEU 13 H -0.25 0.73 0.33 -0.55 8.37 8.63 1j1nB1 LEU 13 HA -0.16 0.15 0.94 -0.75 4.35 4.52 1j1nB1 LEU 13 HB2 -0.34 -0.00 -0.00 -0.04 1.64 1.26 1j1nB1 LEU 13 HB3 -0.23 -0.01 -0.08 -0.04 1.64 1.28 1j1nB1 LEU 13 HG -0.30 0.02 -0.30 -0.04 1.64 1.01 1j1nB1 LEU 13 HD13 -0.41 0.00 -0.15 -0.04 0.93 0.33 1j1nB1 LEU 13 HD23 -0.18 0.03 -0.09 -0.04 0.89 0.61 1j1nB1 LYS 14 H -0.10 0.15 0.19 -0.55 8.42 8.11 1j1nB1 LYS 14 HA -0.08 0.29 0.76 -0.75 4.32 4.53 1j1nB1 LYS 14 HB2 -0.04 -0.17 0.23 -0.04 1.87 1.85 1j1nB1 LYS 14 HB3 -0.02 0.08 0.04 -0.04 1.79 1.85 1j1nB1 LYS 14 HG2 -0.04 0.05 -0.02 -0.04 1.46 1.40 1j1nB1 LYS 14 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.35 1j1nB1 LYS 14 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 1j1nB1 LYS 14 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.63 1j1nB1 LYS 14 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1j1nB1 LYS 14 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1j1nB1 ILE 15 H -0.06 0.74 0.29 -0.55 8.25 8.67 1j1nB1 ILE 15 HA 0.02 0.31 1.12 -0.75 4.18 4.87 1j1nB1 ILE 15 HB -0.20 0.03 -0.22 -0.04 1.89 1.46 1j1nB1 ILE 15 HG12 0.11 -0.13 -0.58 -0.04 1.49 0.85 1j1nB1 ILE 15 HG13 0.12 0.09 -0.36 -0.04 1.21 1.02 1j1nB1 ILE 15 HG23 -0.32 -0.02 -0.22 -0.04 0.93 0.33 1j1nB1 ILE 15 HD13 0.06 -0.00 -0.23 -0.04 0.88 0.66 1j1nB1 HIS 16 H 0.21 0.71 0.32 -0.55 8.41 9.10 1j1nB1 HIS 16 HA 0.11 0.03 0.98 -0.75 4.63 4.99 1j1nB1 HIS 16 HB2 0.05 0.08 0.05 -0.04 3.26 3.40 1j1nB1 HIS 16 HB3 0.11 0.02 0.27 -0.04 3.20 3.56 1j1nB1 HIS 16 HD2 0.05 0.14 -0.12 -0.04 6.97 7.00 1j1nB1 HIS 16 HE1 0.15 -0.06 -0.25 -0.04 7.75 7.55 1j1nB1 MET 17 H -0.00 0.18 -0.02 -0.55 8.47 8.08 1j1nB1 MET 17 HA 0.27 0.47 0.96 -0.75 4.52 5.46 1j1nB1 MET 17 HB2 0.30 -0.00 -0.22 -0.04 2.15 2.19 1j1nB1 MET 17 HB3 0.38 -0.13 0.04 -0.04 2.03 2.28 1j1nB1 MET 17 HG2 0.55 -0.06 -0.44 -0.04 2.63 2.64 1j1nB1 MET 17 HG3 0.31 0.18 -0.53 -0.04 2.56 2.48 1j1nB1 MET 17 HE3 -0.44 -0.00 -0.49 -0.04 2.10 1.13 1j1nB1 HIS 18 H 0.29 0.39 0.13 -0.55 8.41 8.68 1j1nB1 HIS 18 HA 0.11 0.38 0.98 -0.75 4.63 5.35 1j1nB1 HIS 18 HB2 -0.07 -0.07 -0.05 -0.04 3.26 3.03 1j1nB1 HIS 18 HB3 0.16 -0.02 0.14 -0.04 3.20 3.43 1j1nB1 HIS 18 HD2 -0.00 -0.07 -0.12 -0.04 6.97 6.73 1j1nB1 HIS 18 HE1 -0.05 -0.01 -0.49 -0.04 7.75 7.16 1j1nB1 PHE 19 H -0.20 0.71 0.21 -0.55 8.34 8.51 1j1nB1 PHE 19 HA 0.21 0.11 1.05 -0.75 4.62 5.24 1j1nB1 PHE 19 HB2 0.13 -0.06 0.08 -0.04 3.15 3.26 1j1nB1 PHE 19 HB3 0.15 0.04 -0.23 -0.04 3.06 2.98 1j1nB1 PHE 19 HD2 0.13 -0.03 -0.35 -0.04 7.28 7.00 1j1nB1 PHE 19 HE2 -0.14 0.05 -0.29 -0.04 7.38 6.96 1j1nB1 PHE 19 HZ -0.05 0.12 -0.15 -0.04 7.32 7.19 1j1nB1 ARG 20 H 0.32 0.15 0.20 -0.55 8.46 8.57 1j1nB1 ARG 20 HA 0.21 0.04 0.36 -0.75 4.34 4.20 1j1nB1 ARG 20 HB2 0.61 0.14 -0.14 -0.04 1.90 2.47 1j1nB1 ARG 20 HB3 0.35 0.07 0.21 -0.04 1.80 2.38 1j1nB1 ARG 20 HG2 0.27 0.02 0.06 -0.04 1.67 1.98 1j1nB1 ARG 20 HG3 0.41 -0.14 -0.00 -0.04 1.67 1.89 1j1nB1 ARG 20 HD2 0.31 0.04 -0.08 -0.04 3.22 3.45 1j1nB1 ARG 20 HD3 0.17 0.04 -0.01 -0.04 3.22 3.38 1j1nB1 ASP 21 H 0.17 -0.08 -0.35 -0.55 8.40 7.60 1j1nB1 ASP 21 HA 0.16 -0.21 0.07 -0.75 4.63 3.90 1j1nB1 ASP 21 HB2 0.00 0.16 -0.11 -0.04 2.71 2.72 1j1nB1 ASP 21 HB3 -0.00 0.26 0.26 -0.04 2.70 3.17 1j1nB1 LYS 22 H -0.20 0.16 -0.33 -0.55 8.42 7.50 1j1nB1 LYS 22 HA -0.29 0.22 0.66 -0.75 4.32 4.16 1j1nB1 LYS 22 HB2 -0.58 0.05 -0.25 -0.04 1.87 1.06 1j1nB1 LYS 22 HB3 -1.48 -0.04 -0.03 -0.04 1.79 0.19 1j1nB1 LYS 22 HG2 -0.30 0.12 0.15 -0.04 1.46 1.39 1j1nB1 LYS 22 HG3 -0.46 -0.08 0.04 -0.04 1.46 0.92 1j1nB1 LYS 22 HD2 -0.33 -0.04 0.07 -0.04 1.69 1.35 1j1nB1 LYS 22 HD3 -0.70 -0.04 0.14 -0.04 1.68 1.04 1j1nB1 LYS 22 HE2 -0.23 -0.04 0.09 -0.04 2.99 2.77 1j1nB1 LYS 22 HE3 -0.31 0.05 0.17 -0.04 2.99 2.86 1j1nB1 TRP 23 H -0.42 0.17 0.22 -0.55 7.97 7.39 1j1nB1 TRP 23 HA -0.36 0.30 1.02 -0.75 4.62 4.83 1j1nB1 TRP 23 HB2 -1.89 -0.07 -0.00 -0.04 3.23 1.22 1j1nB1 TRP 23 HB3 -0.59 0.06 -0.01 -0.04 3.23 2.65 1j1nB1 TRP 23 HD1 0.03 0.02 0.04 -0.04 7.22 7.26 1j1nB1 TRP 23 HE1 0.05 0.01 -0.07 -0.04 10.20 10.15 1j1nB1 TRP 23 HE3 -0.42 -0.02 -0.11 -0.04 7.59 7.00 1j1nB1 TRP 23 HZ2 0.05 0.01 -0.05 -0.04 7.44 7.41 1j1nB1 TRP 23 HZ3 -0.11 -0.06 -0.01 -0.04 7.13 6.90 1j1nB1 TRP 23 HH2 -0.03 -0.04 -0.02 -0.04 7.19 7.05 1j1nB1 VAL 24 H -0.03 0.35 0.19 -0.55 8.24 8.20 1j1nB1 VAL 24 HA 0.04 0.33 0.91 -0.75 4.13 4.65 1j1nB1 VAL 24 HB -0.01 -0.02 0.07 -0.04 2.12 2.11 1j1nB1 VAL 24 HG13 -0.17 -0.03 -0.40 -0.04 0.97 0.33 1j1nB1 VAL 24 HG23 -0.13 0.01 -0.15 -0.04 0.95 0.64 1j1nB1 TRP 25 H 0.32 0.22 0.19 -0.55 7.97 8.15 1j1nB1 TRP 25 HA -0.20 0.06 0.43 -0.75 4.62 4.16 1j1nB1 TRP 25 HB2 0.20 -0.00 0.02 -0.04 3.23 3.40 1j1nB1 TRP 25 HB3 0.03 -0.07 0.09 -0.04 3.23 3.24 1j1nB1 TRP 25 HD1 -0.05 -0.12 -0.33 -0.04 7.22 6.68 1j1nB1 TRP 25 HE1 0.08 0.10 -0.03 -0.04 10.20 10.31 1j1nB1 TRP 25 HE3 0.38 -0.05 -0.12 -0.04 7.59 7.77 1j1nB1 TRP 25 HZ2 0.33 0.04 0.02 -0.04 7.44 7.79 1j1nB1 TRP 25 HZ3 0.22 0.02 -0.10 -0.04 7.13 7.22 1j1nB1 TRP 25 HH2 0.50 0.06 -0.06 -0.04 7.19 7.65 1j1nB1 ASP 26 H -2.52 0.22 0.16 -0.55 8.40 5.71 1j1nB1 ASP 26 HA -0.48 0.16 0.88 -0.75 4.63 4.44 1j1nB1 ASP 26 HB2 -1.15 0.15 0.01 -0.04 2.71 1.68 1j1nB1 ASP 26 HB3 -2.33 -0.01 0.20 -0.04 2.70 0.52 1j1nB1 GLU 27 H -0.07 0.22 0.12 -0.55 8.60 8.33 1j1nB1 GLU 27 HA 0.13 0.08 0.41 -0.75 4.29 4.15 1j1nB1 GLU 27 HB2 0.15 0.02 0.12 -0.04 2.09 2.33 1j1nB1 GLU 27 HB3 0.22 0.13 0.20 -0.04 1.99 2.50 1j1nB1 GLU 27 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 1j1nB1 GLU 27 HG3 0.02 0.05 -0.29 -0.04 2.34 2.09 1j1nB1 ASN 28 H -0.16 -0.03 -0.49 -0.55 8.53 7.30 1j1nB1 ASN 28 HA 0.04 0.19 0.60 -0.75 4.76 4.83 1j1nB1 ASN 28 HB2 -0.06 -0.00 -0.03 -0.04 2.88 2.74 1j1nB1 ASN 28 HB3 0.01 0.04 0.08 -0.04 2.79 2.88 1j1nB1 ASN 28 HD21 0.01 0.00 -0.07 -0.04 7.03 6.93 1j1nB1 ASN 28 HD22 0.02 0.07 -0.04 -0.04 7.74 7.75 1j1nB1 TRP 29 H -0.05 0.39 -0.27 -0.55 7.97 7.50 1j1nB1 TRP 29 HA -0.09 0.14 0.42 -0.75 4.62 4.34 1j1nB1 TRP 29 HB2 -0.34 0.04 0.15 -0.04 3.23 3.03 1j1nB1 TRP 29 HB3 -0.19 0.12 -0.13 -0.04 3.23 2.99 1j1nB1 TRP 29 HD1 -0.09 0.13 0.04 -0.04 7.22 7.26 1j1nB1 TRP 29 HE1 -0.06 0.08 -0.04 -0.04 10.20 10.14 1j1nB1 TRP 29 HE3 -1.10 0.03 0.05 -0.04 7.59 6.54 1j1nB1 TRP 29 HZ2 -0.06 0.02 -0.01 -0.04 7.44 7.35 1j1nB1 TRP 29 HZ3 -0.60 -0.01 -0.02 -0.04 7.13 6.46 1j1nB1 TRP 29 HH2 0.23 -0.06 -0.18 -0.04 7.19 7.13 1j1nB1 PRO 30 HA 0.08 0.09 0.43 -0.51 4.44 4.53 1j1nB1 PRO 30 HB2 0.00 0.01 0.11 -0.04 2.28 2.36 1j1nB1 PRO 30 HB3 0.04 0.01 0.09 -0.04 2.02 2.11 1j1nB1 PRO 30 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1j1nB1 PRO 30 HG3 0.06 0.07 0.12 -0.04 2.03 2.23 1j1nB1 PRO 30 HD2 0.05 0.08 0.37 -0.04 3.68 4.14 1j1nB1 PRO 30 HD3 0.16 0.18 0.30 -0.04 3.65 4.24 1j1nB1 VAL 31 H -0.04 0.59 -0.05 -0.55 8.24 8.19 1j1nB1 VAL 31 HA 0.07 0.07 0.37 -0.75 4.13 3.88 1j1nB1 VAL 31 HB -0.25 0.05 0.04 -0.04 2.12 1.92 1j1nB1 VAL 31 HG13 0.02 0.00 -0.22 -0.04 0.97 0.73 1j1nB1 VAL 31 HG23 -0.13 0.01 -0.21 -0.04 0.95 0.58 1j1nB1 ALA 32 H 0.12 0.14 -0.29 -0.55 8.40 7.82 1j1nB1 ALA 32 HA 0.34 0.02 0.43 -0.75 4.34 4.39 1j1nB1 ALA 32 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1j1nB1 LYS 33 H 0.17 0.62 -0.21 -0.55 8.42 8.45 1j1nB1 LYS 33 HA 0.28 0.02 0.45 -0.75 4.32 4.32 1j1nB1 LYS 33 HB2 0.13 0.13 0.11 -0.04 1.87 2.19 1j1nB1 LYS 33 HB3 0.14 -0.07 -0.01 -0.04 1.79 1.82 1j1nB1 LYS 33 HG2 0.13 0.17 -0.01 -0.04 1.46 1.71 1j1nB1 LYS 33 HG3 0.11 -0.03 -0.03 -0.04 1.46 1.47 1j1nB1 LYS 33 HD2 0.16 -0.05 0.02 -0.04 1.69 1.78 1j1nB1 LYS 33 HD3 0.21 -0.03 0.05 -0.04 1.68 1.87 1j1nB1 LYS 33 HE2 0.09 0.07 0.00 -0.04 2.99 3.11 1j1nB1 LYS 33 HE3 0.08 -0.02 0.00 -0.04 2.99 3.02 1j1nB1 GLU 34 H 0.16 0.43 -0.27 -0.55 8.60 8.38 1j1nB1 GLU 34 HA 0.13 0.02 0.46 -0.75 4.29 4.14 1j1nB1 GLU 34 HB2 0.11 0.06 0.12 -0.04 2.09 2.34 1j1nB1 GLU 34 HB3 0.16 0.12 0.15 -0.04 1.99 2.37 1j1nB1 GLU 34 HG2 0.14 0.01 0.05 -0.04 2.34 2.50 1j1nB1 GLU 34 HG3 0.16 -0.03 -0.09 -0.04 2.34 2.34 1j1nB1 SER 35 H 0.29 0.56 -0.18 -0.55 8.46 8.59 1j1nB1 SER 35 HA 0.23 -0.00 0.42 -0.75 4.49 4.38 1j1nB1 SER 35 HB2 0.55 0.02 0.11 -0.04 3.95 4.59 1j1nB1 SER 35 HB3 0.58 0.14 0.24 -0.04 3.93 4.85 1j1nB1 PHE 36 H 0.43 0.57 -0.11 -0.55 8.34 8.68 1j1nB1 PHE 36 HA 0.07 0.09 0.43 -0.75 4.62 4.45 1j1nB1 PHE 36 HB2 0.15 -0.02 0.13 -0.04 3.15 3.37 1j1nB1 PHE 36 HB3 0.12 0.14 0.15 -0.04 3.06 3.43 1j1nB1 PHE 36 HD2 -0.01 -0.02 -0.27 -0.04 7.28 6.94 1j1nB1 PHE 36 HE2 -0.09 0.03 -0.21 -0.04 7.38 7.07 1j1nB1 PHE 36 HZ -0.07 0.00 -0.11 -0.04 7.32 7.11 1j1nB1 ARG 37 H 0.14 0.52 -0.21 -0.55 8.46 8.36 1j1nB1 ARG 37 HA -0.13 0.01 0.36 -0.75 4.34 3.83 1j1nB1 ARG 37 HB2 0.04 0.02 0.12 -0.04 1.90 2.04 1j1nB1 ARG 37 HB3 0.08 0.09 0.19 -0.04 1.80 2.12 1j1nB1 ARG 37 HG2 0.08 -0.00 -0.14 -0.04 1.67 1.57 1j1nB1 ARG 37 HG3 0.04 -0.04 0.01 -0.04 1.67 1.64 1j1nB1 ARG 37 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.18 1j1nB1 ARG 37 HD3 0.07 0.04 -0.04 -0.04 3.22 3.25 1j1nB1 LEU 38 H 0.08 0.51 -0.26 -0.55 8.37 8.15 1j1nB1 LEU 38 HA 0.17 0.05 0.60 -0.75 4.35 4.42 1j1nB1 LEU 38 HB2 -0.09 0.10 0.09 -0.04 1.64 1.71 1j1nB1 LEU 38 HB3 -0.01 -0.11 -0.00 -0.04 1.64 1.48 1j1nB1 LEU 38 HG 0.11 0.10 0.02 -0.04 1.64 1.83 1j1nB1 LEU 38 HD13 0.27 -0.03 -0.06 -0.04 0.93 1.07 1j1nB1 LEU 38 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.90 1j1nB1 THR 39 H -0.02 0.44 -0.03 -0.55 8.28 8.13 1j1nB1 THR 39 HA -0.01 0.37 0.94 -0.75 4.39 4.93 1j1nB1 THR 39 HB 0.09 -0.07 0.12 -0.04 4.32 4.43 1j1nB1 THR 39 HG23 -0.77 0.03 -0.04 -0.04 1.22 0.40 1j1nB1 ASN 40 H -0.21 0.59 0.06 -0.55 8.53 8.43 1j1nB1 ASN 40 HA -0.65 0.12 0.31 -0.75 4.76 3.79 1j1nB1 ASN 40 HB2 -2.14 -0.04 -0.31 -0.04 2.88 0.35 1j1nB1 ASN 40 HB3 -0.70 -0.03 0.26 -0.04 2.79 2.28 1j1nB1 ASN 40 HD21 -1.00 0.08 -0.22 -0.04 7.03 5.85 1j1nB1 ASN 40 HD22 -1.02 0.49 -0.21 -0.04 7.74 6.96 1j1nB1 VAL 41 H 0.10 0.12 -0.20 -0.55 8.24 7.72 1j1nB1 VAL 41 HA -0.13 0.25 0.99 -0.75 4.13 4.48 1j1nB1 VAL 41 HB -0.25 -0.03 -0.01 -0.04 2.12 1.79 1j1nB1 VAL 41 HG13 -0.78 -0.02 -0.25 -0.04 0.97 -0.12 1j1nB1 VAL 41 HG23 -0.12 0.04 -0.17 -0.04 0.95 0.65 1j1nB1 LYS 42 H -0.30 0.78 0.31 -0.55 8.42 8.65 1j1nB1 LYS 42 HA -0.31 0.15 0.86 -0.75 4.32 4.26 1j1nB1 LYS 42 HB2 -1.79 0.04 -0.09 -0.04 1.87 -0.01 1j1nB1 LYS 42 HB3 -0.52 -0.03 0.03 -0.04 1.79 1.23 1j1nB1 LYS 42 HG2 -0.24 -0.00 -0.34 -0.04 1.46 0.83 1j1nB1 LYS 42 HG3 -0.52 0.04 -0.04 -0.04 1.46 0.90 1j1nB1 LYS 42 HD2 -0.25 -0.05 -0.16 -0.04 1.69 1.19 1j1nB1 LYS 42 HD3 -0.18 -0.02 -0.13 -0.04 1.68 1.31 1j1nB1 LYS 42 HE2 -0.41 0.03 -0.08 -0.04 2.99 2.49 1j1nB1 LYS 42 HE3 -0.59 0.02 -0.12 -0.04 2.99 2.26 1j1nB1 LEU 43 H 0.03 0.20 0.10 -0.55 8.37 8.16 1j1nB1 LEU 43 HA -0.30 0.29 1.01 -0.75 4.35 4.60 1j1nB1 LEU 43 HB2 -0.75 -0.04 0.07 -0.04 1.64 0.88 1j1nB1 LEU 43 HB3 -0.80 -0.03 -0.10 -0.04 1.64 0.66 1j1nB1 LEU 43 HG -0.34 0.05 -0.17 -0.04 1.64 1.15 1j1nB1 LEU 43 HD13 -0.94 -0.01 -0.14 -0.04 0.93 -0.20 1j1nB1 LEU 43 HD23 -0.60 0.02 -0.27 -0.04 0.89 0.00 1j1nB1 GLN 44 H -0.15 0.70 0.23 -0.55 8.47 8.70 1j1nB1 GLN 44 HA 0.01 0.06 0.71 -0.75 4.36 4.39 1j1nB1 GLN 44 HB2 -0.08 0.01 -0.06 -0.04 2.15 1.99 1j1nB1 GLN 44 HB3 -0.08 -0.04 0.02 -0.04 2.02 1.88 1j1nB1 GLN 44 HG2 -0.02 0.10 -0.34 -0.04 2.40 2.10 1j1nB1 GLN 44 HG3 -0.02 0.00 -0.03 -0.04 2.39 2.30 1j1nB1 GLN 44 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.86 1j1nB1 GLN 44 HE22 -0.01 0.06 -0.06 -0.04 7.69 7.64 1j1nB1 SER 45 H 0.10 0.12 0.18 -0.55 8.46 8.32 1j1nB1 SER 45 HA 0.05 0.18 0.68 -0.75 4.49 4.64 1j1nB1 SER 45 HB2 0.24 0.07 0.14 -0.04 3.95 4.36 1j1nB1 SER 45 HB3 0.07 -0.02 0.22 -0.04 3.93 4.16 1j1nB1 VAL 46 H 0.05 0.42 0.39 -0.55 8.24 8.55 1j1nB1 VAL 46 HA 0.04 0.23 0.90 -0.75 4.13 4.54 1j1nB1 VAL 46 HB 0.06 0.03 0.15 -0.04 2.12 2.31 1j1nB1 VAL 46 HG13 0.01 0.03 -0.15 -0.04 0.97 0.82 1j1nB1 VAL 46 HG23 0.12 0.02 -0.21 -0.04 0.95 0.84 1j1nB1 ALA 47 H 0.02 -0.00 0.10 -0.55 8.40 7.98 1j1nB1 ALA 47 HA 0.12 0.17 0.66 -0.75 4.34 4.53 1j1nB1 ALA 47 HB3 -0.19 -0.03 -0.01 -0.04 1.41 1.14 1j1nB1 ASN 48 H 0.15 0.14 0.08 -0.55 8.53 8.36 1j1nB1 ASN 48 HA 0.05 0.18 0.74 -0.75 4.76 4.99 1j1nB1 ASN 48 HB2 0.06 0.12 0.03 -0.04 2.88 3.06 1j1nB1 ASN 48 HB3 0.08 -0.04 0.17 -0.04 2.79 2.96 1j1nB1 ASN 48 HD21 0.02 0.06 -0.10 -0.04 7.03 6.96 1j1nB1 ASN 48 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1j1nB1 LYS 49 H 0.02 0.26 0.09 -0.55 8.42 8.23 1j1nB1 LYS 49 HA -0.04 0.08 0.23 -0.75 4.32 3.84 1j1nB1 LYS 49 HB2 -0.06 0.06 0.05 -0.04 1.87 1.87 1j1nB1 LYS 49 HB3 -0.05 0.01 0.05 -0.04 1.79 1.76 1j1nB1 LYS 49 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1j1nB1 LYS 49 HG3 -0.02 0.05 -0.25 -0.04 1.46 1.20 1j1nB1 LYS 49 HD2 -0.05 0.03 -0.04 -0.04 1.69 1.60 1j1nB1 LYS 49 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.58 1j1nB1 LYS 49 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.88 1j1nB1 LYS 49 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.92 1j1nB1 ALA 50 H 0.03 -0.02 -0.36 -0.55 8.40 7.49 1j1nB1 ALA 50 HA -0.01 0.20 0.54 -0.75 4.34 4.32 1j1nB1 ALA 50 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 1j1nB1 ALA 51 H 0.11 0.27 -0.38 -0.55 8.40 7.84 1j1nB1 ALA 51 HA -0.00 0.04 0.45 -0.75 4.34 4.07 1j1nB1 ALA 51 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.32 1j1nB1 THR 52 H -0.03 0.07 0.12 -0.55 8.28 7.90 1j1nB1 THR 52 HA 0.04 0.42 0.91 -0.75 4.39 5.01 1j1nB1 THR 52 HB -0.02 0.03 0.24 -0.04 4.32 4.52 1j1nB1 THR 52 HG23 -0.03 0.06 -0.08 -0.04 1.22 1.13 1j1nB1 ASN 53 H -0.12 0.13 -0.17 -0.55 8.53 7.83 1j1nB1 ASN 53 HA -0.01 0.19 0.85 -0.75 4.76 5.05 1j1nB1 ASN 53 HB2 -0.03 0.15 -0.07 -0.04 2.88 2.89 1j1nB1 ASN 53 HB3 -0.05 -0.03 0.17 -0.04 2.79 2.85 1j1nB1 ASN 53 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 1j1nB1 ASN 53 HD22 -0.02 0.09 0.02 -0.04 7.74 7.79 1j1nB1 SER 54 H 0.06 0.20 0.00 -0.55 8.46 8.17 1j1nB1 SER 54 HA -0.12 0.11 0.29 -0.75 4.49 4.01 1j1nB1 SER 54 HB2 0.15 -0.02 0.10 -0.04 3.95 4.14 1j1nB1 SER 54 HB3 0.26 0.33 -0.01 -0.04 3.93 4.47 1j1nB1 GLN 55 H 0.04 0.10 -0.09 -0.55 8.47 7.97 1j1nB1 GLN 55 HA 0.05 0.15 0.47 -0.75 4.36 4.27 1j1nB1 GLN 55 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.15 1j1nB1 GLN 55 HB3 -0.01 0.07 0.03 -0.04 2.02 2.06 1j1nB1 GLN 55 HG2 0.02 -0.11 0.07 -0.04 2.40 2.34 1j1nB1 GLN 55 HG3 -0.02 0.05 0.05 -0.04 2.39 2.42 1j1nB1 GLN 55 HE21 -0.10 0.20 -0.07 -0.04 6.97 6.96 1j1nB1 GLN 55 HE22 0.02 -0.16 0.00 -0.04 7.69 7.51 1j1nB1 GLU 56 H 0.00 0.07 -0.29 -0.55 8.60 7.84 1j1nB1 GLU 56 HA 0.03 0.09 0.41 -0.75 4.29 4.05 1j1nB1 GLU 56 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 1j1nB1 GLU 56 HB3 -0.03 0.11 0.12 -0.04 1.99 2.16 1j1nB1 GLU 56 HG2 -0.01 -0.00 -0.18 -0.04 2.34 2.10 1j1nB1 GLU 56 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1j1nB1 GLN 57 H -0.02 0.41 -0.16 -0.55 8.47 8.16 1j1nB1 GLN 57 HA 0.00 0.05 0.41 -0.75 4.36 4.06 1j1nB1 GLN 57 HB2 0.02 0.12 0.12 -0.04 2.15 2.37 1j1nB1 GLN 57 HB3 0.21 -0.04 0.03 -0.04 2.02 2.18 1j1nB1 GLN 57 HG2 -0.24 0.14 -0.00 -0.04 2.40 2.26 1j1nB1 GLN 57 HG3 -0.49 0.00 -0.05 -0.04 2.39 1.81 1j1nB1 GLN 57 HE21 0.03 0.06 0.02 -0.04 6.97 7.04 1j1nB1 GLN 57 HE22 0.11 -0.07 0.06 -0.04 7.69 7.75 1j1nB1 PHE 58 H 0.22 0.39 -0.23 -0.55 8.34 8.17 1j1nB1 PHE 58 HA -0.14 0.03 0.45 -0.75 4.62 4.20 1j1nB1 PHE 58 HB2 0.06 0.02 0.11 -0.04 3.15 3.30 1j1nB1 PHE 58 HB3 -0.01 0.12 0.20 -0.04 3.06 3.32 1j1nB1 PHE 58 HD2 -0.02 0.04 -0.18 -0.04 7.28 7.08 1j1nB1 PHE 58 HE2 -0.23 0.01 -0.12 -0.04 7.38 7.00 1j1nB1 PHE 58 HZ -0.09 0.04 -0.18 -0.04 7.32 7.05 1j1nB1 ASN 59 H 0.20 0.48 -0.09 -0.55 8.53 8.58 1j1nB1 ASN 59 HA 0.09 0.01 0.32 -0.75 4.76 4.43 1j1nB1 ASN 59 HB2 0.06 0.09 0.15 -0.04 2.88 3.14 1j1nB1 ASN 59 HB3 0.08 -0.01 0.01 -0.04 2.79 2.82 1j1nB1 ASN 59 HD21 0.06 -0.08 -0.08 -0.04 7.03 6.89 1j1nB1 ASN 59 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.69 1j1nB1 LEU 60 H -0.03 0.51 -0.17 -0.55 8.37 8.14 1j1nB1 LEU 60 HA -0.05 0.05 0.39 -0.75 4.35 4.00 1j1nB1 LEU 60 HB2 -0.04 0.03 0.12 -0.04 1.64 1.70 1j1nB1 LEU 60 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.53 1j1nB1 LEU 60 HG -0.01 0.13 0.05 -0.04 1.64 1.77 1j1nB1 LEU 60 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1j1nB1 LEU 60 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 1j1nB1 MET 61 H -0.23 0.54 -0.15 -0.55 8.47 8.09 1j1nB1 MET 61 HA -0.18 0.03 0.43 -0.75 4.52 4.05 1j1nB1 MET 61 HB2 -0.58 -0.02 0.14 -0.04 2.15 1.65 1j1nB1 MET 61 HB3 -0.66 0.10 0.22 -0.04 2.03 1.65 1j1nB1 MET 61 HG2 -0.22 0.02 0.03 -0.04 2.63 2.42 1j1nB1 MET 61 HG3 -0.52 -0.09 0.01 -0.04 2.56 1.92 1j1nB1 MET 61 HE3 -0.55 0.01 0.03 -0.04 2.10 1.55 1j1nB1 MET 62 H -0.44 0.62 -0.11 -0.55 8.47 7.99 1j1nB1 MET 62 HA -0.33 0.01 0.40 -0.75 4.52 3.84 1j1nB1 MET 62 HB2 -0.42 0.10 0.05 -0.04 2.15 1.84 1j1nB1 MET 62 HB3 -0.41 -0.04 0.06 -0.04 2.03 1.60 1j1nB1 MET 62 HG2 -1.41 0.18 0.03 -0.04 2.63 1.39 1j1nB1 MET 62 HG3 -1.59 -0.07 -0.06 -0.04 2.56 0.80 1j1nB1 MET 62 HE3 -0.76 0.00 -0.06 -0.04 2.10 1.24 1j1nB1 ALA 63 H -0.13 0.34 -0.63 -0.55 8.40 7.43 1j1nB1 ALA 63 HA -0.04 0.13 0.82 -0.75 4.34 4.50 1j1nB1 ALA 63 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 1j1nB1 SER 64 H -0.10 0.42 -0.28 -0.55 8.46 7.95 1j1nB1 SER 64 HA -0.05 0.10 0.51 -0.75 4.49 4.31 1j1nB1 SER 64 HB2 -0.05 -0.05 0.10 -0.04 3.95 3.91 1j1nB1 SER 64 HB3 -0.08 0.06 0.15 -0.04 3.93 4.01 1j1nB1 GLY 65 H -0.06 0.16 -0.28 -0.55 8.43 7.70 1j1nB1 GLY 65 HA2 -0.04 0.01 0.26 -0.51 4.01 3.73 1j1nB1 GLY 65 HA3 -0.03 0.13 0.49 -0.51 4.01 4.09 1j1nB1 ASP 66 H -0.06 0.07 -0.57 -0.55 8.40 7.29 1j1nB1 ASP 66 HA -0.04 0.15 0.71 -0.75 4.63 4.70 1j1nB1 ASP 66 HB2 -0.03 0.06 -0.17 -0.04 2.71 2.53 1j1nB1 ASP 66 HB3 -0.03 -0.02 0.04 -0.04 2.70 2.65 1j1nB1 LEU 67 H -0.06 0.12 -0.06 -0.55 8.37 7.83 1j1nB1 LEU 67 HA -0.08 0.10 0.45 -0.75 4.35 4.07 1j1nB1 LEU 67 HB2 -0.06 -0.04 0.07 -0.04 1.64 1.57 1j1nB1 LEU 67 HB3 -0.07 0.06 0.03 -0.04 1.64 1.61 1j1nB1 LEU 67 HG -0.09 -0.05 -0.00 -0.04 1.64 1.45 1j1nB1 LEU 67 HD13 -0.16 0.00 0.05 -0.04 0.93 0.79 1j1nB1 LEU 67 HD23 -0.18 0.03 -0.02 -0.04 0.89 0.68 1j1nB1 PRO 68 HA -0.01 0.11 0.44 -0.51 4.44 4.47 1j1nB1 PRO 68 HB2 0.04 0.03 -0.08 -0.04 2.28 2.24 1j1nB1 PRO 68 HB3 0.05 0.03 -0.07 -0.04 2.02 1.99 1j1nB1 PRO 68 HG2 0.09 0.02 -0.26 -0.04 2.03 1.84 1j1nB1 PRO 68 HG3 0.13 -0.04 0.01 -0.04 2.03 2.09 1j1nB1 PRO 68 HD2 -0.04 0.06 0.10 -0.04 3.68 3.77 1j1nB1 PRO 68 HD3 -0.03 0.20 0.13 -0.04 3.65 3.91 1j1nB1 ASP 69 H -0.02 0.42 0.29 -0.55 8.40 8.54 1j1nB1 ASP 69 HA -0.02 0.11 0.67 -0.75 4.63 4.64 1j1nB1 ASP 69 HB2 -0.10 0.08 0.20 -0.04 2.71 2.85 1j1nB1 ASP 69 HB3 -0.10 -0.04 0.09 -0.04 2.70 2.60 1j1nB1 VAL 70 H 0.01 0.44 0.32 -0.55 8.24 8.46 1j1nB1 VAL 70 HA 0.11 0.35 1.01 -0.75 4.13 4.85 1j1nB1 VAL 70 HB -0.06 -0.08 -0.03 -0.04 2.12 1.91 1j1nB1 VAL 70 HG13 0.07 0.02 -0.17 -0.04 0.97 0.85 1j1nB1 VAL 70 HG23 -0.16 -0.01 -0.24 -0.04 0.95 0.50 1j1nB1 VAL 71 H 0.26 0.52 0.28 -0.55 8.24 8.74 1j1nB1 VAL 71 HA 0.34 0.18 1.01 -0.75 4.13 4.91 1j1nB1 VAL 71 HB 0.54 -0.04 0.05 -0.04 2.12 2.63 1j1nB1 VAL 71 HG13 0.56 0.02 -0.06 -0.04 0.97 1.44 1j1nB1 VAL 71 HG23 0.31 -0.00 -0.18 -0.04 0.95 1.03 1j1nB1 GLY 72 H 0.39 0.55 0.32 -0.55 8.43 9.14 1j1nB1 GLY 72 HA2 0.52 0.33 1.08 -0.51 4.01 5.44 1j1nB1 GLY 72 HA3 0.41 -0.06 0.31 -0.51 4.01 4.16 1j1nB1 GLY 73 H 0.21 0.60 0.36 -0.55 8.43 9.05 1j1nB1 GLY 73 HA2 0.17 -0.06 0.23 -0.51 4.01 3.84 1j1nB1 GLY 73 HA3 0.22 0.19 0.71 -0.51 4.01 4.62 1j1nB1 ASP 74 H 0.20 0.04 0.22 -0.55 8.40 8.31 1j1nB1 ASP 74 HA 0.11 0.11 0.77 -0.75 4.63 4.86 1j1nB1 ASP 74 HB2 0.16 0.04 0.09 -0.04 2.71 2.96 1j1nB1 ASP 74 HB3 0.16 0.05 0.13 -0.04 2.70 3.00 1j1nB1 ASN 75 H 0.08 0.12 0.04 -0.55 8.53 8.22 1j1nB1 ASN 75 HA 0.03 0.06 0.42 -0.75 4.76 4.50 1j1nB1 ASN 75 HB2 0.04 0.09 -0.15 -0.04 2.88 2.82 1j1nB1 ASN 75 HB3 0.03 0.00 0.22 -0.04 2.79 3.00 1j1nB1 ASN 75 HD21 0.16 0.04 -0.01 -0.04 7.03 7.18 1j1nB1 ASN 75 HD22 0.13 -0.04 -0.15 -0.04 7.74 7.63 1j1nB1 LEU 76 H -0.17 0.38 0.02 -0.55 8.37 8.05 1j1nB1 LEU 76 HA -0.49 0.17 0.87 -0.75 4.35 4.15 1j1nB1 LEU 76 HB2 -0.75 0.10 -0.19 -0.04 1.64 0.76 1j1nB1 LEU 76 HB3 -1.64 -0.05 -0.07 -0.04 1.64 -0.16 1j1nB1 LEU 76 HG -0.22 0.15 -0.53 -0.04 1.64 1.00 1j1nB1 LEU 76 HD13 -0.03 0.03 -0.32 -0.04 0.93 0.57 1j1nB1 LEU 76 HD23 -0.82 0.01 -0.08 -0.04 0.89 -0.04 1j1nB1 LYS 77 H -0.19 0.38 0.03 -0.55 8.42 8.09 1j1nB1 LYS 77 HA -0.55 0.11 0.21 -0.75 4.32 3.33 1j1nB1 LYS 77 HB2 0.05 -0.00 0.07 -0.04 1.87 1.94 1j1nB1 LYS 77 HB3 0.04 -0.09 0.11 -0.04 1.79 1.81 1j1nB1 LYS 77 HG2 0.13 -0.03 -0.41 -0.04 1.46 1.11 1j1nB1 LYS 77 HG3 0.35 0.09 -0.06 -0.04 1.46 1.81 1j1nB1 LYS 77 HD2 0.22 0.03 -0.08 -0.04 1.69 1.82 1j1nB1 LYS 77 HD3 0.13 -0.11 -0.05 -0.04 1.68 1.61 1j1nB1 LYS 77 HE2 0.11 -0.11 -0.06 -0.04 2.99 2.89 1j1nB1 LYS 77 HE3 0.20 0.17 0.03 -0.04 2.99 3.35 1j1nB1 ASP 78 H -0.00 0.11 -0.19 -0.55 8.40 7.77 1j1nB1 ASP 78 HA 0.12 0.12 0.37 -0.75 4.63 4.49 1j1nB1 ASP 78 HB2 0.10 -0.01 0.02 -0.04 2.71 2.78 1j1nB1 ASP 78 HB3 0.21 0.03 -0.04 -0.04 2.70 2.87 1j1nB1 LYS 79 H -0.17 0.13 -0.38 -0.55 8.42 7.45 1j1nB1 LYS 79 HA 0.20 0.05 0.51 -0.75 4.32 4.33 1j1nB1 LYS 79 HB2 -0.63 0.09 0.08 -0.04 1.87 1.36 1j1nB1 LYS 79 HB3 -0.21 0.02 -0.02 -0.04 1.79 1.53 1j1nB1 LYS 79 HG2 0.10 0.02 -0.02 -0.04 1.46 1.53 1j1nB1 LYS 79 HG3 -0.13 -0.07 -0.02 -0.04 1.46 1.20 1j1nB1 LYS 79 HD2 -0.64 0.04 0.03 -0.04 1.69 1.08 1j1nB1 LYS 79 HD3 -0.58 0.02 -0.02 -0.04 1.68 1.05 1j1nB1 LYS 79 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1j1nB1 LYS 79 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.85 1j1nB1 PHE 80 H -0.21 0.67 -0.12 -0.55 8.34 8.13 1j1nB1 PHE 80 HA 0.08 0.03 0.30 -0.75 4.62 4.28 1j1nB1 PHE 80 HB2 -0.35 0.12 -0.01 -0.04 3.15 2.87 1j1nB1 PHE 80 HB3 0.02 -0.01 -0.26 -0.04 3.06 2.77 1j1nB1 PHE 80 HD2 -1.14 -0.02 -0.29 -0.04 7.28 5.78 1j1nB1 PHE 80 HE2 -0.16 -0.03 -0.33 -0.04 7.38 6.82 1j1nB1 PHE 80 HZ 0.06 0.09 -0.21 -0.04 7.32 7.22 1j1nB1 ILE 81 H 0.21 0.53 -0.21 -0.55 8.25 8.23 1j1nB1 ILE 81 HA 0.30 0.03 0.41 -0.75 4.18 4.17 1j1nB1 ILE 81 HB 0.16 0.06 0.13 -0.04 1.89 2.20 1j1nB1 ILE 81 HG12 0.34 -0.02 -0.08 -0.04 1.49 1.69 1j1nB1 ILE 81 HG13 0.33 0.06 -0.00 -0.04 1.21 1.55 1j1nB1 ILE 81 HG23 0.15 -0.03 -0.11 -0.04 0.93 0.91 1j1nB1 ILE 81 HD13 0.18 0.01 -0.15 -0.04 0.88 0.88 1j1nB1 GLN 82 H 0.16 0.55 -0.07 -0.55 8.47 8.56 1j1nB1 GLN 82 HA 0.04 0.03 0.46 -0.75 4.36 4.14 1j1nB1 GLN 82 HB2 0.06 -0.01 0.11 -0.04 2.15 2.27 1j1nB1 GLN 82 HB3 0.09 0.03 0.19 -0.04 2.02 2.28 1j1nB1 GLN 82 HG2 -0.33 0.02 -0.20 -0.04 2.40 1.85 1j1nB1 GLN 82 HG3 -0.11 -0.03 -0.07 -0.04 2.39 2.14 1j1nB1 GLN 82 HE21 -0.06 0.03 -0.05 -0.04 6.97 6.85 1j1nB1 GLN 82 HE22 -0.10 -0.00 -0.04 -0.04 7.69 7.50 1j1nB1 TYR 83 H 0.39 0.68 -0.02 -0.55 8.29 8.79 1j1nB1 TYR 83 HA 0.03 0.06 0.42 -0.75 4.56 4.31 1j1nB1 TYR 83 HB2 0.49 0.25 0.09 -0.04 3.06 3.85 1j1nB1 TYR 83 HB3 -0.03 -0.08 -0.03 -0.04 2.98 2.80 1j1nB1 TYR 83 HD2 0.11 0.08 0.06 -0.04 7.15 7.35 1j1nB1 TYR 83 HE2 0.12 0.00 -0.04 -0.04 6.85 6.90 1j1nB1 GLY 84 H 0.12 0.40 -0.50 -0.55 8.43 7.91 1j1nB1 GLY 84 HA2 -0.12 -0.10 0.54 -0.51 4.01 3.81 1j1nB1 GLY 84 HA3 -1.17 0.14 0.29 -0.51 4.01 2.76 1j1nB1 GLN 85 H -0.21 0.52 -0.08 -0.55 8.47 8.15 1j1nB1 GLN 85 HA 0.05 0.02 0.44 -0.75 4.36 4.11 1j1nB1 GLN 85 HB2 0.00 0.14 0.19 -0.04 2.15 2.44 1j1nB1 GLN 85 HB3 0.04 -0.06 0.07 -0.04 2.02 2.03 1j1nB1 GLN 85 HG2 0.21 -0.07 0.06 -0.04 2.40 2.56 1j1nB1 GLN 85 HG3 0.14 0.17 0.13 -0.04 2.39 2.79 1j1nB1 GLN 85 HE21 0.06 -0.07 0.01 -0.04 6.97 6.92 1j1nB1 GLN 85 HE22 0.04 0.11 0.03 -0.04 7.69 7.84 1j1nB1 GLU 86 H -0.05 0.27 -0.43 -0.55 8.60 7.83 1j1nB1 GLU 86 HA -0.02 0.06 0.52 -0.75 4.29 4.09 1j1nB1 GLU 86 HB2 -0.08 -0.01 0.11 -0.04 2.09 2.06 1j1nB1 GLU 86 HB3 -0.07 -0.03 0.10 -0.04 1.99 1.95 1j1nB1 GLU 86 HG2 -0.07 -0.04 0.00 -0.04 2.34 2.19 1j1nB1 GLU 86 HG3 -0.08 0.12 0.02 -0.04 2.34 2.36 1j1nB1 GLY 87 H -0.03 0.33 -0.49 -0.55 8.43 7.70 1j1nB1 GLY 87 HA2 0.03 0.06 0.27 -0.51 4.01 3.86 1j1nB1 GLY 87 HA3 0.00 0.11 0.70 -0.51 4.01 4.31 1j1nB1 ALA 88 H -0.06 0.59 0.20 -0.55 8.40 8.59 1j1nB1 ALA 88 HA -0.15 0.15 0.84 -0.75 4.34 4.43 1j1nB1 ALA 88 HB3 -0.32 -0.02 0.01 -0.04 1.41 1.04 1j1nB1 PHE 89 H 0.02 0.19 0.10 -0.55 8.34 8.09 1j1nB1 PHE 89 HA 0.11 0.17 0.95 -0.75 4.62 5.09 1j1nB1 PHE 89 HB2 0.11 -0.06 0.02 -0.04 3.15 3.18 1j1nB1 PHE 89 HB3 0.21 0.14 0.05 -0.04 3.06 3.42 1j1nB1 PHE 89 HD2 0.19 0.06 -0.31 -0.04 7.28 7.18 1j1nB1 PHE 89 HE2 0.31 -0.02 -0.19 -0.04 7.38 7.43 1j1nB1 PHE 89 HZ 0.27 -0.03 -0.15 -0.04 7.32 7.37 1j1nB1 VAL 90 H 0.28 0.54 0.18 -0.55 8.24 8.69 1j1nB1 VAL 90 HA 0.24 0.17 0.70 -0.75 4.13 4.49 1j1nB1 VAL 90 HB 0.11 0.03 0.05 -0.04 2.12 2.26 1j1nB1 VAL 90 HG13 0.09 0.00 -0.17 -0.04 0.97 0.84 1j1nB1 VAL 90 HG23 0.11 0.02 -0.09 -0.04 0.95 0.95 1j1nB1 PRO 91 HA -0.22 0.19 0.49 -0.51 4.44 4.39 1j1nB1 PRO 91 HB2 -0.09 -0.15 0.05 -0.04 2.28 2.06 1j1nB1 PRO 91 HB3 -0.17 0.04 0.07 -0.04 2.02 1.92 1j1nB1 PRO 91 HG2 0.04 -0.03 0.09 -0.04 2.03 2.09 1j1nB1 PRO 91 HG3 0.05 0.07 0.07 -0.04 2.03 2.19 1j1nB1 PRO 91 HD2 0.13 0.09 0.23 -0.04 3.68 4.10 1j1nB1 PRO 91 HD3 0.26 0.22 0.17 -0.04 3.65 4.26 1j1nB1 LEU 92 H -0.08 0.54 0.35 -0.55 8.37 8.63 1j1nB1 LEU 92 HA 0.04 0.19 0.88 -0.75 4.35 4.70 1j1nB1 LEU 92 HB2 0.04 0.03 -0.04 -0.04 1.64 1.62 1j1nB1 LEU 92 HB3 0.08 -0.07 0.04 -0.04 1.64 1.64 1j1nB1 LEU 92 HG 0.09 0.22 -0.11 -0.04 1.64 1.79 1j1nB1 LEU 92 HD13 0.16 -0.01 -0.27 -0.04 0.93 0.77 1j1nB1 LEU 92 HD23 0.09 -0.00 -0.17 -0.04 0.89 0.76 1j1nB1 ASN 93 H -0.06 0.07 0.06 -0.55 8.53 8.06 1j1nB1 ASN 93 HA -0.01 0.11 0.34 -0.75 4.76 4.45 1j1nB1 ASN 93 HB2 -0.04 -0.04 0.11 -0.04 2.88 2.87 1j1nB1 ASN 93 HB3 -0.04 0.10 0.02 -0.04 2.79 2.83 1j1nB1 ASN 93 HD21 -0.11 0.30 0.19 -0.04 7.03 7.38 1j1nB1 ASN 93 HD22 -0.07 0.03 0.06 -0.04 7.74 7.71 1j1nB1 LYS 94 H 0.00 0.13 -0.14 -0.55 8.42 7.87 1j1nB1 LYS 94 HA 0.00 0.12 0.48 -0.75 4.32 4.17 1j1nB1 LYS 94 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 1j1nB1 LYS 94 HB3 0.03 0.02 0.00 -0.04 1.79 1.80 1j1nB1 LYS 94 HG2 0.02 0.00 -0.21 -0.04 1.46 1.23 1j1nB1 LYS 94 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1j1nB1 LYS 94 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1j1nB1 LYS 94 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1j1nB1 LYS 94 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1j1nB1 LYS 94 HE3 0.02 0.00 -0.06 -0.04 2.99 2.91 1j1nB1 LEU 95 H 0.05 0.11 -0.27 -0.55 8.37 7.71 1j1nB1 LEU 95 HA 0.20 0.05 0.36 -0.75 4.35 4.20 1j1nB1 LEU 95 HB2 0.07 0.07 0.09 -0.04 1.64 1.83 1j1nB1 LEU 95 HB3 0.09 0.01 -0.05 -0.04 1.64 1.65 1j1nB1 LEU 95 HG 0.07 -0.03 -0.01 -0.04 1.64 1.62 1j1nB1 LEU 95 HD13 0.01 0.04 -0.03 -0.04 0.93 0.91 1j1nB1 LEU 95 HD23 0.08 0.00 -0.12 -0.04 0.89 0.82 1j1nB1 ILE 96 H 0.06 0.61 -0.25 -0.55 8.25 8.13 1j1nB1 ILE 96 HA 0.08 -0.01 0.41 -0.75 4.18 3.91 1j1nB1 ILE 96 HB 0.07 0.16 0.10 -0.04 1.89 2.18 1j1nB1 ILE 96 HG12 0.07 -0.05 -0.04 -0.04 1.49 1.42 1j1nB1 ILE 96 HG13 0.09 0.04 -0.01 -0.04 1.21 1.29 1j1nB1 ILE 96 HG23 0.09 -0.00 -0.22 -0.04 0.93 0.75 1j1nB1 ILE 96 HD13 0.19 -0.02 -0.17 -0.04 0.88 0.84 1j1nB1 ASP 97 H 0.02 0.43 -0.05 -0.55 8.40 8.26 1j1nB1 ASP 97 HA 0.00 0.02 0.32 -0.75 4.63 4.22 1j1nB1 ASP 97 HB2 -0.00 0.08 0.20 -0.04 2.71 2.95 1j1nB1 ASP 97 HB3 -0.03 0.00 -0.04 -0.04 2.70 2.59 1j1nB1 GLN 98 H -0.05 0.41 -0.33 -0.55 8.47 7.96 1j1nB1 GLN 98 HA -0.19 0.17 0.81 -0.75 4.36 4.40 1j1nB1 GLN 98 HB2 -0.21 -0.05 0.02 -0.04 2.15 1.87 1j1nB1 GLN 98 HB3 -0.42 0.01 0.06 -0.04 2.02 1.62 1j1nB1 GLN 98 HG2 -1.38 0.02 -0.15 -0.04 2.40 0.84 1j1nB1 GLN 98 HG3 -0.39 -0.01 0.06 -0.04 2.39 2.01 1j1nB1 GLN 98 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.83 1j1nB1 GLN 98 HE22 -0.23 0.01 -0.02 -0.04 7.69 7.41 1j1nB1 TYR 99 H 0.06 0.51 0.01 -0.55 8.29 8.32 1j1nB1 TYR 99 HA 0.03 0.25 1.12 -0.75 4.56 5.21 1j1nB1 TYR 99 HB2 0.02 0.06 0.05 -0.04 3.06 3.15 1j1nB1 TYR 99 HB3 0.03 -0.02 0.13 -0.04 2.98 3.09 1j1nB1 TYR 99 HD2 0.02 0.04 0.02 -0.04 7.15 7.18 1j1nB1 TYR 99 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1j1nB1 ALA 100 H 0.09 0.51 0.03 -0.55 8.40 8.48 1j1nB1 ALA 100 HA 0.15 0.23 0.99 -0.75 4.34 4.96 1j1nB1 ALA 100 HB3 0.09 -0.03 0.08 -0.04 1.41 1.52 1j1nB1 PRO 101 HA -0.01 0.10 0.39 -0.51 4.44 4.41 1j1nB1 PRO 101 HB2 -0.15 0.01 -0.03 -0.04 2.28 2.07 1j1nB1 PRO 101 HB3 -0.03 0.09 0.04 -0.04 2.02 2.08 1j1nB1 PRO 101 HG2 -0.08 -0.06 0.05 -0.04 2.03 1.90 1j1nB1 PRO 101 HG3 0.01 0.10 0.02 -0.04 2.03 2.12 1j1nB1 PRO 101 HD2 0.15 0.23 0.09 -0.04 3.68 4.10 1j1nB1 PRO 101 HD3 0.08 0.20 -0.26 -0.04 3.65 3.62 1j1nB1 HIS 102 H 0.16 0.17 -0.19 -0.55 8.41 8.00 1j1nB1 HIS 102 HA 0.14 0.11 0.50 -0.75 4.63 4.63 1j1nB1 HIS 102 HB2 0.18 0.04 -0.03 -0.04 3.26 3.41 1j1nB1 HIS 102 HB3 0.26 0.24 -0.20 -0.04 3.20 3.46 1j1nB1 HIS 102 HD2 0.15 0.03 0.06 -0.04 6.97 7.16 1j1nB1 HIS 102 HE1 0.11 0.07 -0.01 -0.04 7.75 7.88 1j1nB1 ILE 103 H 0.06 0.12 -0.15 -0.55 8.25 7.73 1j1nB1 ILE 103 HA -0.52 0.10 0.46 -0.75 4.18 3.47 1j1nB1 ILE 103 HB -0.15 0.09 0.08 -0.04 1.89 1.87 1j1nB1 ILE 103 HG12 -1.34 0.04 -0.07 -0.04 1.49 0.07 1j1nB1 ILE 103 HG13 -0.15 -0.06 -0.02 -0.04 1.21 0.95 1j1nB1 ILE 103 HG23 -0.68 -0.00 -0.14 -0.04 0.93 0.07 1j1nB1 ILE 103 HD13 -0.07 0.03 -0.20 -0.04 0.88 0.60 1j1nB1 LYS 104 H -0.02 0.58 -0.13 -0.55 8.42 8.29 1j1nB1 LYS 104 HA 0.06 -0.01 0.30 -0.75 4.32 3.92 1j1nB1 LYS 104 HB2 0.02 0.18 -0.06 -0.04 1.87 1.97 1j1nB1 LYS 104 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 1j1nB1 LYS 104 HG2 0.02 -0.03 -0.20 -0.04 1.46 1.21 1j1nB1 LYS 104 HG3 0.04 -0.07 -0.06 -0.04 1.46 1.33 1j1nB1 LYS 104 HD2 0.00 0.13 -0.01 -0.04 1.69 1.77 1j1nB1 LYS 104 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1j1nB1 LYS 104 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1j1nB1 LYS 104 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.87 1j1nB1 ALA 105 H 0.03 0.52 -0.24 -0.55 8.40 8.16 1j1nB1 ALA 105 HA 0.03 0.01 0.41 -0.75 4.34 4.04 1j1nB1 ALA 105 HB3 0.08 0.02 0.11 -0.04 1.41 1.59 1j1nB1 PHE 106 H 0.09 0.46 -0.27 -0.55 8.34 8.08 1j1nB1 PHE 106 HA -0.09 0.01 0.41 -0.75 4.62 4.20 1j1nB1 PHE 106 HB2 -0.33 0.07 0.15 -0.04 3.15 2.99 1j1nB1 PHE 106 HB3 -0.53 0.07 0.21 -0.04 3.06 2.77 1j1nB1 PHE 106 HD2 -1.69 0.01 -0.08 -0.04 7.28 5.48 1j1nB1 PHE 106 HE2 -0.94 -0.01 -0.04 -0.04 7.38 6.35 1j1nB1 PHE 106 HZ -0.60 0.05 0.01 -0.04 7.32 6.74 1j1nB1 PHE 107 H -0.05 0.66 -0.11 -0.55 8.34 8.28 1j1nB1 PHE 107 HA -0.19 0.03 0.34 -0.75 4.62 4.04 1j1nB1 PHE 107 HB2 -0.03 0.13 0.10 -0.04 3.15 3.30 1j1nB1 PHE 107 HB3 -0.06 -0.05 -0.04 -0.04 3.06 2.87 1j1nB1 PHE 107 HD2 -0.01 -0.00 -0.07 -0.04 7.28 7.15 1j1nB1 PHE 107 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.19 1j1nB1 PHE 107 HZ -0.19 0.02 -0.01 -0.04 7.32 7.10 1j1nB1 LYS 108 H 0.05 0.46 -0.32 -0.55 8.42 8.05 1j1nB1 LYS 108 HA -0.00 -0.00 0.39 -0.75 4.32 3.95 1j1nB1 LYS 108 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 1j1nB1 LYS 108 HB3 0.01 0.13 0.15 -0.04 1.79 2.04 1j1nB1 LYS 108 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.36 1j1nB1 LYS 108 HG3 -0.02 0.01 -0.18 -0.04 1.46 1.22 1j1nB1 LYS 108 HD2 -0.03 0.03 0.17 -0.04 1.69 1.82 1j1nB1 LYS 108 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1j1nB1 LYS 108 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1j1nB1 LYS 108 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1j1nB1 SER 109 H -0.07 0.44 -0.24 -0.55 8.46 8.05 1j1nB1 SER 109 HA -0.14 0.07 0.68 -0.75 4.49 4.36 1j1nB1 SER 109 HB2 -0.19 -0.09 0.14 -0.04 3.95 3.78 1j1nB1 SER 109 HB3 -0.04 -0.05 0.09 -0.04 3.93 3.89 1j1nB1 HIS 110 H -0.17 0.29 -0.45 -0.55 8.41 7.54 1j1nB1 HIS 110 HA -0.20 0.11 0.82 -0.75 4.63 4.61 1j1nB1 HIS 110 HB2 -0.94 0.07 0.13 -0.04 3.26 2.48 1j1nB1 HIS 110 HB3 -0.34 -0.17 0.19 -0.04 3.20 2.83 1j1nB1 HIS 110 HD2 -0.12 -0.05 0.05 -0.04 6.97 6.81 1j1nB1 HIS 110 HE1 0.11 -0.04 -0.02 -0.04 7.75 7.75 1j1nB1 PRO 111 HA -0.08 0.10 0.47 -0.51 4.44 4.43 1j1nB1 PRO 111 HB2 -0.07 -0.02 -0.00 -0.04 2.28 2.15 1j1nB1 PRO 111 HB3 -0.07 0.11 0.12 -0.04 2.02 2.14 1j1nB1 PRO 111 HG2 -0.07 -0.09 0.05 -0.04 2.03 1.88 1j1nB1 PRO 111 HG3 -0.08 0.07 0.04 -0.04 2.03 2.03 1j1nB1 PRO 111 HD2 -0.14 0.16 -0.14 -0.04 3.68 3.52 1j1nB1 PRO 111 HD3 -0.11 0.38 -0.24 -0.04 3.65 3.64 1j1nB1 GLU 112 H -0.05 0.17 -0.24 -0.55 8.60 7.93 1j1nB1 GLU 112 HA -0.06 0.09 0.42 -0.75 4.29 3.99 1j1nB1 GLU 112 HB2 -0.02 0.02 -0.00 -0.04 2.09 2.06 1j1nB1 GLU 112 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 1j1nB1 GLU 112 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 1j1nB1 GLU 112 HG3 0.01 0.03 -0.02 -0.04 2.34 2.31 1j1nB1 VAL 113 H 0.01 0.28 -0.25 -0.55 8.24 7.73 1j1nB1 VAL 113 HA 0.03 0.05 0.43 -0.75 4.13 3.88 1j1nB1 VAL 113 HB 0.16 0.19 0.14 -0.04 2.12 2.57 1j1nB1 VAL 113 HG13 0.28 -0.01 -0.16 -0.04 0.97 1.03 1j1nB1 VAL 113 HG23 0.12 -0.02 -0.03 -0.04 0.95 0.98 1j1nB1 GLU 114 H -0.10 0.41 -0.06 -0.55 8.60 8.31 1j1nB1 GLU 114 HA -0.72 0.00 0.36 -0.75 4.29 3.18 1j1nB1 GLU 114 HB2 -0.77 -0.02 0.09 -0.04 2.09 1.35 1j1nB1 GLU 114 HB3 -0.27 0.14 0.13 -0.04 1.99 1.95 1j1nB1 GLU 114 HG2 -0.34 0.02 -0.28 -0.04 2.34 1.70 1j1nB1 GLU 114 HG3 -0.81 -0.08 -0.01 -0.04 2.34 1.41 1j1nB1 ARG 115 H -0.14 0.51 -0.23 -0.55 8.46 8.06 1j1nB1 ARG 115 HA -0.12 0.01 0.38 -0.75 4.34 3.85 1j1nB1 ARG 115 HB2 -0.10 0.03 0.09 -0.04 1.90 1.87 1j1nB1 ARG 115 HB3 -0.08 0.07 0.09 -0.04 1.80 1.83 1j1nB1 ARG 115 HG2 -0.07 0.01 -0.22 -0.04 1.67 1.35 1j1nB1 ARG 115 HG3 -0.08 -0.03 0.01 -0.04 1.67 1.52 1j1nB1 ARG 115 HD2 -0.09 -0.00 -0.05 -0.04 3.22 3.03 1j1nB1 ARG 115 HD3 -0.10 -0.03 -0.05 -0.04 3.22 3.00 1j1nB1 ALA 116 H -0.07 0.38 -0.32 -0.55 8.40 7.84 1j1nB1 ALA 116 HA -0.04 0.04 0.36 -0.75 4.34 3.94 1j1nB1 ALA 116 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1j1nB1 ILE 117 H -0.10 0.35 -0.34 -0.55 8.25 7.61 1j1nB1 ILE 117 HA 0.14 0.10 0.74 -0.75 4.18 4.40 1j1nB1 ILE 117 HB -0.45 -0.13 0.05 -0.04 1.89 1.32 1j1nB1 ILE 117 HG12 -0.27 0.21 0.11 -0.04 1.49 1.49 1j1nB1 ILE 117 HG13 -0.27 -0.03 -0.21 -0.04 1.21 0.66 1j1nB1 ILE 117 HG23 -0.05 0.02 -0.09 -0.04 0.93 0.76 1j1nB1 ILE 117 HD13 -0.36 -0.01 -0.01 -0.04 0.88 0.46 1j1nB1 LYS 118 H -0.07 0.31 -0.29 -0.55 8.42 7.82 1j1nB1 LYS 118 HA -0.03 0.00 0.44 -0.75 4.32 3.98 1j1nB1 LYS 118 HB2 -0.07 0.15 0.06 -0.04 1.87 1.97 1j1nB1 LYS 118 HB3 -0.05 -0.02 -0.15 -0.04 1.79 1.53 1j1nB1 LYS 118 HG2 -0.14 -0.14 -0.29 -0.04 1.46 0.84 1j1nB1 LYS 118 HG3 -0.19 0.27 -0.02 -0.04 1.46 1.48 1j1nB1 LYS 118 HD2 -0.12 -0.01 -0.08 -0.04 1.69 1.44 1j1nB1 LYS 118 HD3 -0.10 0.03 -0.07 -0.04 1.68 1.51 1j1nB1 LYS 118 HE2 -0.15 -0.06 -0.04 -0.04 2.99 2.69 1j1nB1 LYS 118 HE3 -0.23 -0.02 -0.12 -0.04 2.99 2.58 1j1nB1 ALA 119 H 0.06 0.45 0.19 -0.55 8.40 8.56 1j1nB1 ALA 119 HA 0.13 0.19 0.61 -0.75 4.34 4.51 1j1nB1 ALA 119 HB3 0.31 -0.04 0.13 -0.04 1.41 1.77 1j1nB1 PRO 120 HA 0.02 0.25 0.42 -0.51 4.44 4.62 1j1nB1 PRO 120 HB2 0.05 -0.06 -0.02 -0.04 2.28 2.21 1j1nB1 PRO 120 HB3 0.02 -0.11 -0.18 -0.04 2.02 1.71 1j1nB1 PRO 120 HG2 0.04 -0.03 -0.07 -0.04 2.03 1.92 1j1nB1 PRO 120 HG3 0.01 0.17 -0.05 -0.04 2.03 2.12 1j1nB1 PRO 120 HD2 0.10 0.07 0.17 -0.04 3.68 3.98 1j1nB1 PRO 120 HD3 0.07 0.19 0.18 -0.04 3.65 4.04 1j1nB1 ASP 121 H 0.10 0.08 -0.30 -0.55 8.40 7.75 1j1nB1 ASP 121 HA 0.04 0.14 0.53 -0.75 4.63 4.58 1j1nB1 ASP 121 HB2 0.07 0.05 0.16 -0.04 2.71 2.95 1j1nB1 ASP 121 HB3 0.09 -0.01 0.08 -0.04 2.70 2.82 1j1nB1 GLY 122 H 0.02 0.58 -0.63 -0.55 8.43 7.86 1j1nB1 GLY 122 HA2 -0.03 0.11 0.24 -0.51 4.01 3.81 1j1nB1 GLY 122 HA3 -0.03 0.10 0.49 -0.51 4.01 4.06 1j1nB1 ASN 123 H -0.04 -0.01 -0.39 -0.55 8.53 7.54 1j1nB1 ASN 123 HA -0.18 0.15 0.76 -0.75 4.76 4.75 1j1nB1 ASN 123 HB2 -0.52 -0.01 -0.06 -0.04 2.88 2.25 1j1nB1 ASN 123 HB3 -0.68 -0.03 -0.06 -0.04 2.79 1.98 1j1nB1 ASN 123 HD21 0.04 0.04 -0.02 -0.04 7.03 7.05 1j1nB1 ASN 123 HD22 0.12 0.01 -0.06 -0.04 7.74 7.77 1j1nB1 ILE 124 H -0.23 0.02 0.21 -0.55 8.25 7.69 1j1nB1 ILE 124 HA -0.13 0.24 0.68 -0.75 4.18 4.21 1j1nB1 ILE 124 HB -0.10 -0.23 0.15 -0.04 1.89 1.67 1j1nB1 ILE 124 HG12 -0.25 0.15 -0.07 -0.04 1.49 1.28 1j1nB1 ILE 124 HG13 -0.17 -0.01 -0.06 -0.04 1.21 0.93 1j1nB1 ILE 124 HG23 -0.09 0.02 -0.13 -0.04 0.93 0.68 1j1nB1 ILE 124 HD13 -0.23 0.00 -0.04 -0.04 0.88 0.58 1j1nB1 TYR 125 H 0.19 0.29 0.07 -0.55 8.29 8.29 1j1nB1 TYR 125 HA 0.12 0.28 0.87 -0.75 4.56 5.08 1j1nB1 TYR 125 HB2 0.28 0.01 -0.16 -0.04 3.06 3.14 1j1nB1 TYR 125 HB3 0.21 0.01 -0.02 -0.04 2.98 3.14 1j1nB1 TYR 125 HD2 0.20 0.08 -0.29 -0.04 7.15 7.10 1j1nB1 TYR 125 HE2 0.12 0.02 -0.13 -0.04 6.85 6.82 1j1nB1 PHE 126 H 0.04 0.21 -0.04 -0.55 8.34 8.00 1j1nB1 PHE 126 HA -0.13 0.16 0.54 -0.75 4.62 4.43 1j1nB1 PHE 126 HB2 -0.58 0.05 -0.25 -0.04 3.15 2.33 1j1nB1 PHE 126 HB3 -0.96 0.02 -0.43 -0.04 3.06 1.64 1j1nB1 PHE 126 HD2 0.11 -0.04 -0.40 -0.04 7.28 6.91 1j1nB1 PHE 126 HE2 0.17 0.17 -0.11 -0.04 7.38 7.57 1j1nB1 PHE 126 HZ 0.14 0.02 -0.09 -0.04 7.32 7.35 1j1nB1 ILE 127 H 0.15 0.57 0.28 -0.55 8.25 8.70 1j1nB1 ILE 127 HA -0.05 0.16 0.74 -0.75 4.18 4.29 1j1nB1 ILE 127 HB 0.15 -0.08 0.16 -0.04 1.89 2.09 1j1nB1 ILE 127 HG12 0.27 -0.03 -0.07 -0.04 1.49 1.62 1j1nB1 ILE 127 HG13 0.27 0.00 -0.06 -0.04 1.21 1.38 1j1nB1 ILE 127 HG23 -0.04 0.03 -0.14 -0.04 0.93 0.74 1j1nB1 ILE 127 HD13 0.04 0.03 -0.15 -0.04 0.88 0.76 1j1nB1 PRO 128 HA 0.27 0.23 0.87 -0.51 4.44 5.30 1j1nB1 PRO 128 HB2 0.12 0.12 -0.03 -0.04 2.28 2.45 1j1nB1 PRO 128 HB3 -0.00 -0.00 -0.01 -0.04 2.02 1.96 1j1nB1 PRO 128 HG2 0.06 0.01 -0.10 -0.04 2.03 1.96 1j1nB1 PRO 128 HG3 0.03 0.06 -0.05 -0.04 2.03 2.03 1j1nB1 PRO 128 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 1j1nB1 PRO 128 HD3 -0.23 0.25 0.13 -0.04 3.65 3.76 1j1nB1 TYR 129 H 0.25 0.43 0.15 -0.55 8.29 8.57 1j1nB1 TYR 129 HA -0.20 0.09 0.72 -0.75 4.56 4.41 1j1nB1 TYR 129 HB2 0.01 0.20 -0.08 -0.04 3.06 3.15 1j1nB1 TYR 129 HB3 0.03 -0.14 0.06 -0.04 2.98 2.89 1j1nB1 TYR 129 HD2 -0.27 0.03 -0.16 -0.04 7.15 6.72 1j1nB1 TYR 129 HE2 -0.09 -0.03 -0.18 -0.04 6.85 6.51 1j1nB1 VAL 130 H -0.23 0.70 0.33 -0.55 8.24 8.49 1j1nB1 VAL 130 HA -0.14 0.12 0.93 -0.75 4.13 4.28 1j1nB1 VAL 130 HB -0.41 -0.09 0.29 -0.04 2.12 1.88 1j1nB1 VAL 130 HG13 -0.07 0.09 0.01 -0.04 0.97 0.96 1j1nB1 VAL 130 HG23 -0.29 0.03 -0.09 -0.04 0.95 0.56 1j1nB1 PRO 131 HA 0.02 -0.02 0.44 -0.51 4.44 4.38 1j1nB1 PRO 131 HB2 0.01 0.20 -0.15 -0.04 2.28 2.30 1j1nB1 PRO 131 HB3 0.02 -0.08 -0.03 -0.04 2.02 1.89 1j1nB1 PRO 131 HG2 -0.21 -0.06 -0.11 -0.04 2.03 1.61 1j1nB1 PRO 131 HG3 -0.90 -0.03 -0.11 -0.04 2.03 0.95 1j1nB1 PRO 131 HD2 -0.12 0.29 -0.25 -0.04 3.68 3.56 1j1nB1 PRO 131 HD3 -0.37 0.19 0.18 -0.04 3.65 3.61 1j1nB1 ASP 132 H 0.17 0.12 0.03 -0.55 8.40 8.18 1j1nB1 ASP 132 HA 0.16 0.25 0.81 -0.75 4.63 5.10 1j1nB1 ASP 132 HB2 0.16 0.35 -0.26 -0.04 2.71 2.92 1j1nB1 ASP 132 HB3 0.22 -0.20 -0.08 -0.04 2.70 2.59 1j1nB1 GLY 133 H 0.06 0.43 0.12 -0.55 8.43 8.48 1j1nB1 GLY 133 HA2 -0.33 -0.01 0.29 -0.51 4.01 3.45 1j1nB1 GLY 133 HA3 0.07 0.09 0.54 -0.51 4.01 4.19 1j1nB1 VAL 134 H -0.13 0.03 0.16 -0.55 8.24 7.75 1j1nB1 VAL 134 HA -0.03 0.29 0.98 -0.75 4.13 4.61 1j1nB1 VAL 134 HB -0.12 -0.10 0.13 -0.04 2.12 1.99 1j1nB1 VAL 134 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.80 1j1nB1 VAL 134 HG23 -0.11 0.01 -0.14 -0.04 0.95 0.66 1j1nB1 VAL 135 H -0.08 0.03 0.17 -0.55 8.24 7.81 1j1nB1 VAL 135 HA -0.03 0.23 0.80 -0.75 4.13 4.38 1j1nB1 VAL 135 HB -0.01 0.07 0.01 -0.04 2.12 2.14 1j1nB1 VAL 135 HG13 -0.06 0.03 -0.04 -0.04 0.97 0.85 1j1nB1 VAL 135 HG23 -0.28 -0.01 -0.11 -0.04 0.95 0.51 1j1nB1 ALA 136 H -0.12 0.26 -0.14 -0.55 8.40 7.85 1j1nB1 ALA 136 HA -0.57 0.16 0.73 -0.75 4.34 3.91 1j1nB1 ALA 136 HB3 -0.88 -0.01 -0.23 -0.04 1.41 0.26 1j1nB1 ARG 137 H -0.59 0.08 -0.04 -0.55 8.46 7.36 1j1nB1 ARG 137 HA -0.46 0.15 0.38 -0.75 4.34 3.65 1j1nB1 ARG 137 HB2 -0.61 -0.04 -0.07 -0.04 1.90 1.14 1j1nB1 ARG 137 HB3 -0.98 0.09 -0.18 -0.04 1.80 0.69 1j1nB1 ARG 137 HG2 -0.56 -0.16 -0.32 -0.04 1.67 0.59 1j1nB1 ARG 137 HG3 -1.02 -0.06 -0.15 -0.04 1.67 0.39 1j1nB1 ARG 137 HD2 -0.19 -0.01 -0.08 -0.04 3.22 2.90 1j1nB1 ARG 137 HD3 -0.21 0.16 -0.20 -0.04 3.22 2.93 1j1nB1 GLY 138 H -0.45 0.66 0.30 -0.55 8.43 8.39 1j1nB1 GLY 138 HA2 -0.08 0.12 0.56 -0.51 4.01 4.10 1j1nB1 GLY 138 HA3 -1.00 0.06 0.27 -0.51 4.01 2.83 1j1nB1 TYR 139 H 0.20 0.26 0.18 -0.55 8.29 8.39 1j1nB1 TYR 139 HA 0.12 0.20 1.03 -0.75 4.56 5.16 1j1nB1 TYR 139 HB2 0.22 0.20 0.11 -0.04 3.06 3.56 1j1nB1 TYR 139 HB3 0.38 0.04 0.02 -0.04 2.98 3.38 1j1nB1 TYR 139 HD2 0.21 0.06 -0.01 -0.04 7.15 7.37 1j1nB1 TYR 139 HE2 0.06 0.08 0.00 -0.04 6.85 6.95 1j1nB1 PHE 140 H 0.20 0.61 0.42 -0.55 8.34 9.01 1j1nB1 PHE 140 HA 0.12 0.35 1.01 -0.75 4.62 5.36 1j1nB1 PHE 140 HB2 0.02 -0.08 -0.01 -0.04 3.15 3.03 1j1nB1 PHE 140 HB3 -0.01 0.00 -0.15 -0.04 3.06 2.87 1j1nB1 PHE 140 HD2 -0.08 0.01 -0.34 -0.04 7.28 6.82 1j1nB1 PHE 140 HE2 -0.35 0.06 -0.18 -0.04 7.38 6.87 1j1nB1 PHE 140 HZ -1.03 -0.11 -0.13 -0.04 7.32 6.01 1j1nB1 ILE 141 H 0.21 0.52 0.33 -0.55 8.25 8.76 1j1nB1 ILE 141 HA 0.37 0.32 1.08 -0.75 4.18 5.20 1j1nB1 ILE 141 HB 0.42 -0.04 -0.14 -0.04 1.89 2.10 1j1nB1 ILE 141 HG12 0.39 0.02 -0.01 -0.04 1.49 1.84 1j1nB1 ILE 141 HG13 0.51 0.22 0.23 -0.04 1.21 2.13 1j1nB1 ILE 141 HG23 0.14 0.01 -0.14 -0.04 0.93 0.90 1j1nB1 ILE 141 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 1j1nB1 ARG 142 H 0.05 0.60 0.29 -0.55 8.46 8.85 1j1nB1 ARG 142 HA -0.40 0.12 0.64 -0.75 4.34 3.95 1j1nB1 ARG 142 HB2 -0.56 0.05 0.28 -0.04 1.90 1.63 1j1nB1 ARG 142 HB3 -0.87 -0.14 0.09 -0.04 1.80 0.85 1j1nB1 ARG 142 HG2 -0.53 -0.02 0.05 -0.04 1.67 1.13 1j1nB1 ARG 142 HG3 -1.51 0.18 0.14 -0.04 1.67 0.44 1j1nB1 ARG 142 HD2 -1.13 -0.08 -0.16 -0.04 3.22 1.80 1j1nB1 ARG 142 HD3 -1.11 0.05 -0.08 -0.04 3.22 2.03 1j1nB1 GLU 143 H -0.13 0.65 0.51 -0.55 8.60 9.08 1j1nB1 GLU 143 HA 0.06 0.05 0.45 -0.75 4.29 4.10 1j1nB1 GLU 143 HB2 0.01 0.00 0.08 -0.04 2.09 2.15 1j1nB1 GLU 143 HB3 -0.03 0.07 0.09 -0.04 1.99 2.07 1j1nB1 GLU 143 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 1j1nB1 GLU 143 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 1j1nB1 ASP 144 H -0.16 0.20 0.03 -0.55 8.40 7.94 1j1nB1 ASP 144 HA 0.03 0.07 0.45 -0.75 4.63 4.43 1j1nB1 ASP 144 HB2 0.05 0.05 0.01 -0.04 2.71 2.78 1j1nB1 ASP 144 HB3 -0.04 0.24 0.13 -0.04 2.70 2.99 1j1nB1 TRP 145 H 0.05 0.08 -0.46 -0.55 7.97 7.09 1j1nB1 TRP 145 HA -0.08 0.16 0.50 -0.75 4.62 4.45 1j1nB1 TRP 145 HB2 -0.39 0.08 0.11 -0.04 3.23 2.99 1j1nB1 TRP 145 HB3 -0.40 0.01 -0.06 -0.04 3.23 2.74 1j1nB1 TRP 145 HD1 -0.12 -0.00 -0.31 -0.04 7.22 6.76 1j1nB1 TRP 145 HE1 -0.07 0.09 -0.21 -0.04 10.20 9.97 1j1nB1 TRP 145 HE3 -1.73 -0.04 -0.04 -0.04 7.59 5.74 1j1nB1 TRP 145 HZ2 -0.03 0.20 -0.22 -0.04 7.44 7.35 1j1nB1 TRP 145 HZ3 -0.23 -0.04 -0.31 -0.04 7.13 6.51 1j1nB1 TRP 145 HH2 -0.04 0.10 -0.48 -0.04 7.19 6.72 1j1nB1 LEU 146 H 0.23 0.37 -0.06 -0.55 8.37 8.37 1j1nB1 LEU 146 HA 0.25 0.01 0.33 -0.75 4.35 4.19 1j1nB1 LEU 146 HB2 0.12 0.05 0.15 -0.04 1.64 1.91 1j1nB1 LEU 146 HB3 0.10 0.21 -0.11 -0.04 1.64 1.79 1j1nB1 LEU 146 HG 0.32 0.16 -0.04 -0.04 1.64 2.04 1j1nB1 LEU 146 HD13 0.09 -0.04 -0.18 -0.04 0.93 0.76 1j1nB1 LEU 146 HD23 0.11 -0.00 -0.19 -0.04 0.89 0.77 1j1nB1 LYS 147 H 0.10 0.58 -0.16 -0.55 8.42 8.39 1j1nB1 LYS 147 HA 0.05 0.02 0.39 -0.75 4.32 4.02 1j1nB1 LYS 147 HB2 0.05 -0.04 0.09 -0.04 1.87 1.93 1j1nB1 LYS 147 HB3 0.06 0.09 0.14 -0.04 1.79 2.05 1j1nB1 LYS 147 HG2 0.04 0.05 -0.32 -0.04 1.46 1.19 1j1nB1 LYS 147 HG3 0.03 -0.06 0.00 -0.04 1.46 1.39 1j1nB1 LYS 147 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 1j1nB1 LYS 147 HD3 0.04 0.05 -0.00 -0.04 1.68 1.73 1j1nB1 LYS 147 HE2 0.03 0.03 -0.05 -0.04 2.99 2.96 1j1nB1 LYS 147 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.91 1j1nB1 LYS 148 H 0.09 0.43 -0.20 -0.55 8.42 8.19 1j1nB1 LYS 148 HA 0.03 -0.01 0.43 -0.75 4.32 4.02 1j1nB1 LYS 148 HB2 0.06 0.02 0.17 -0.04 1.87 2.08 1j1nB1 LYS 148 HB3 0.04 0.06 0.19 -0.04 1.79 2.03 1j1nB1 LYS 148 HG2 -0.04 0.01 -0.17 -0.04 1.46 1.22 1j1nB1 LYS 148 HG3 -0.00 -0.08 0.08 -0.04 1.46 1.42 1j1nB1 LYS 148 HD2 -0.12 0.04 0.12 -0.04 1.69 1.69 1j1nB1 LYS 148 HD3 -0.06 -0.05 0.04 -0.04 1.68 1.57 1j1nB1 LYS 148 HE2 0.02 -0.10 0.03 -0.04 2.99 2.89 1j1nB1 LYS 148 HE3 0.07 -0.01 0.04 -0.04 2.99 3.05 1j1nB1 LEU 149 H 0.07 0.46 -0.33 -0.55 8.37 8.02 1j1nB1 LEU 149 HA -0.01 0.12 0.65 -0.75 4.35 4.36 1j1nB1 LEU 149 HB2 0.09 0.02 0.03 -0.04 1.64 1.74 1j1nB1 LEU 149 HB3 0.01 -0.08 0.09 -0.04 1.64 1.62 1j1nB1 LEU 149 HG -0.01 0.09 -0.03 -0.04 1.64 1.66 1j1nB1 LEU 149 HD13 0.12 -0.04 -0.18 -0.04 0.93 0.79 1j1nB1 LEU 149 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.67 1j1nB1 ASN 150 H 0.03 0.36 -0.50 -0.55 8.53 7.87 1j1nB1 ASN 150 HA 0.02 0.02 0.30 -0.75 4.76 4.35 1j1nB1 ASN 150 HB2 -0.00 0.14 -0.05 -0.04 2.88 2.93 1j1nB1 ASN 150 HB3 -0.00 -0.12 0.19 -0.04 2.79 2.81 1j1nB1 ASN 150 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.91 1j1nB1 ASN 150 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.56 1j1nB1 LEU 151 H 0.04 0.68 -0.04 -0.55 8.37 8.50 1j1nB1 LEU 151 HA -0.02 0.11 0.85 -0.75 4.35 4.54 1j1nB1 LEU 151 HB2 0.03 -0.06 -0.02 -0.04 1.64 1.55 1j1nB1 LEU 151 HB3 -0.05 -0.02 0.00 -0.04 1.64 1.53 1j1nB1 LEU 151 HG 0.00 0.17 -0.35 -0.04 1.64 1.42 1j1nB1 LEU 151 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 1j1nB1 LEU 151 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.72 1j1nB1 LYS 152 H -0.02 0.09 0.09 -0.55 8.42 8.02 1j1nB1 LYS 152 HA 0.01 0.17 0.69 -0.75 4.32 4.44 1j1nB1 LYS 152 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.76 1j1nB1 LYS 152 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 1j1nB1 LYS 152 HG2 0.00 0.03 -0.06 -0.04 1.46 1.38 1j1nB1 LYS 152 HG3 -0.01 0.01 -0.15 -0.04 1.46 1.27 1j1nB1 LYS 152 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1j1nB1 LYS 152 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1j1nB1 LYS 152 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1j1nB1 LYS 152 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1j1nB1 PRO 153 HA -0.01 0.09 0.38 -0.51 4.44 4.40 1j1nB1 PRO 153 HB2 0.01 0.07 -0.08 -0.04 2.28 2.24 1j1nB1 PRO 153 HB3 0.04 0.01 0.04 -0.04 2.02 2.07 1j1nB1 PRO 153 HG2 0.01 -0.01 0.04 -0.04 2.03 2.02 1j1nB1 PRO 153 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 1j1nB1 PRO 153 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1j1nB1 PRO 153 HD3 0.03 0.15 0.12 -0.04 3.65 3.91 1j1nB1 PRO 154 HA -0.11 -0.05 0.41 -0.51 4.44 4.19 1j1nB1 PRO 154 HB2 -0.22 -0.03 -0.14 -0.04 2.28 1.85 1j1nB1 PRO 154 HB3 -0.21 0.12 -0.22 -0.04 2.02 1.67 1j1nB1 PRO 154 HG2 -0.15 0.04 0.06 -0.04 2.03 1.94 1j1nB1 PRO 154 HG3 -0.28 0.03 0.03 -0.04 2.03 1.77 1j1nB1 PRO 154 HD2 -0.04 0.06 0.14 -0.04 3.68 3.79 1j1nB1 PRO 154 HD3 -0.12 0.19 0.14 -0.04 3.65 3.82 1j1nB1 GLN 155 H -0.09 0.06 0.20 -0.55 8.47 8.10 1j1nB1 GLN 155 HA -0.07 0.26 0.76 -0.75 4.36 4.56 1j1nB1 GLN 155 HB2 -0.06 -0.06 0.08 -0.04 2.15 2.07 1j1nB1 GLN 155 HB3 -0.05 -0.01 0.10 -0.04 2.02 2.02 1j1nB1 GLN 155 HG2 -0.04 0.14 -0.01 -0.04 2.40 2.45 1j1nB1 GLN 155 HG3 -0.03 -0.03 0.00 -0.04 2.39 2.30 1j1nB1 GLN 155 HE21 -0.00 -0.06 -0.14 -0.04 6.97 6.74 1j1nB1 GLN 155 HE22 -0.02 0.30 -0.24 -0.04 7.69 7.69 1j1nB1 ASN 156 H -0.13 0.06 0.08 -0.55 8.53 7.99 1j1nB1 ASN 156 HA -0.15 0.23 0.59 -0.75 4.76 4.68 1j1nB1 ASN 156 HB2 -0.13 0.09 0.16 -0.04 2.88 2.95 1j1nB1 ASN 156 HB3 -0.10 0.15 -0.07 -0.04 2.79 2.73 1j1nB1 ASN 156 HD21 -0.06 0.04 -0.03 -0.04 7.03 6.94 1j1nB1 ASN 156 HD22 -0.07 0.12 -0.10 -0.04 7.74 7.66 1j1nB1 ILE 157 H -0.22 0.64 0.15 -0.55 8.25 8.28 1j1nB1 ILE 157 HA -0.39 0.07 0.35 -0.75 4.18 3.46 1j1nB1 ILE 157 HB -0.48 0.12 0.16 -0.04 1.89 1.65 1j1nB1 ILE 157 HG12 -1.37 0.06 -0.00 -0.04 1.49 0.14 1j1nB1 ILE 157 HG13 -0.21 -0.03 -0.10 -0.04 1.21 0.83 1j1nB1 ILE 157 HG23 -0.30 0.02 0.01 -0.04 0.93 0.62 1j1nB1 ILE 157 HD13 -0.66 -0.02 0.05 -0.04 0.88 0.21 1j1nB1 ASP 158 H -0.11 0.12 -0.21 -0.55 8.40 7.65 1j1nB1 ASP 158 HA 0.02 0.13 0.48 -0.75 4.63 4.51 1j1nB1 ASP 158 HB2 -0.05 -0.04 0.06 -0.04 2.71 2.64 1j1nB1 ASP 158 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.69 1j1nB1 GLU 159 H -0.09 0.06 -0.16 -0.55 8.60 7.86 1j1nB1 GLU 159 HA -0.08 0.12 0.47 -0.75 4.29 4.05 1j1nB1 GLU 159 HB2 -0.12 -0.15 0.17 -0.04 2.09 1.96 1j1nB1 GLU 159 HB3 -0.11 0.11 0.08 -0.04 1.99 2.03 1j1nB1 GLU 159 HG2 -0.06 0.09 0.02 -0.04 2.34 2.35 1j1nB1 GLU 159 HG3 -0.07 -0.06 0.04 -0.04 2.34 2.21 1j1nB1 LEU 160 H -0.18 0.40 -0.25 -0.55 8.37 7.80 1j1nB1 LEU 160 HA -0.33 0.06 0.40 -0.75 4.35 3.72 1j1nB1 LEU 160 HB2 -0.37 0.09 0.04 -0.04 1.64 1.36 1j1nB1 LEU 160 HB3 -0.23 0.07 0.01 -0.04 1.64 1.45 1j1nB1 LEU 160 HG -0.54 0.05 -0.04 -0.04 1.64 1.07 1j1nB1 LEU 160 HD13 -0.78 -0.00 -0.07 -0.04 0.93 0.04 1j1nB1 LEU 160 HD23 -0.80 -0.01 -0.01 -0.04 0.89 0.02 1j1nB1 TYR 161 H 0.04 0.45 -0.18 -0.55 8.29 8.05 1j1nB1 TYR 161 HA -0.49 0.02 0.40 -0.75 4.56 3.73 1j1nB1 TYR 161 HB2 0.23 0.01 0.13 -0.04 3.06 3.39 1j1nB1 TYR 161 HB3 -0.02 0.13 0.19 -0.04 2.98 3.24 1j1nB1 TYR 161 HD2 -0.24 0.00 -0.05 -0.04 7.15 6.81 1j1nB1 TYR 161 HE2 -0.12 0.01 -0.04 -0.04 6.85 6.65 1j1nB1 THR 162 H -0.04 0.39 -0.17 -0.55 8.28 7.91 1j1nB1 THR 162 HA -0.24 0.02 0.37 -0.75 4.39 3.79 1j1nB1 THR 162 HB -0.12 0.08 0.16 -0.04 4.32 4.40 1j1nB1 THR 162 HG23 -0.11 -0.00 -0.07 -0.04 1.22 1.00 1j1nB1 VAL 163 H -0.30 0.51 -0.21 -0.55 8.24 7.69 1j1nB1 VAL 163 HA -0.38 0.06 0.46 -0.75 4.13 3.51 1j1nB1 VAL 163 HB -0.44 0.06 0.18 -0.04 2.12 1.89 1j1nB1 VAL 163 HG13 -0.80 -0.01 -0.15 -0.04 0.97 -0.04 1j1nB1 VAL 163 HG23 -0.22 0.03 0.03 -0.04 0.95 0.76 1j1nB1 LEU 164 H -0.54 0.64 -0.01 -0.55 8.37 7.92 1j1nB1 LEU 164 HA -0.45 0.01 0.45 -0.75 4.35 3.60 1j1nB1 LEU 164 HB2 -0.67 0.07 0.13 -0.04 1.64 1.13 1j1nB1 LEU 164 HB3 -0.33 -0.03 0.07 -0.04 1.64 1.31 1j1nB1 LEU 164 HG -0.53 0.21 0.08 -0.04 1.64 1.36 1j1nB1 LEU 164 HD13 -0.44 -0.02 -0.08 -0.04 0.93 0.34 1j1nB1 LEU 164 HD23 -0.16 -0.03 -0.09 -0.04 0.89 0.57 1j1nB1 LYS 165 H -0.56 0.56 -0.23 -0.55 8.42 7.63 1j1nB1 LYS 165 HA -0.34 0.04 0.43 -0.75 4.32 3.70 1j1nB1 LYS 165 HB2 -0.46 0.15 0.16 -0.04 1.87 1.68 1j1nB1 LYS 165 HB3 -0.31 -0.05 -0.00 -0.04 1.79 1.39 1j1nB1 LYS 165 HG2 -1.23 0.04 0.05 -0.04 1.46 0.27 1j1nB1 LYS 165 HG3 -1.18 -0.08 -0.05 -0.04 1.46 0.10 1j1nB1 LYS 165 HD2 -0.34 0.03 0.03 -0.04 1.69 1.38 1j1nB1 LYS 165 HD3 -0.40 -0.04 -0.00 -0.04 1.68 1.19 1j1nB1 LYS 165 HE2 -0.09 -0.05 -0.01 -0.04 2.99 2.80 1j1nB1 LYS 165 HE3 -0.18 0.01 -0.00 -0.04 2.99 2.78 1j1nB1 ALA 166 H -0.31 0.42 -0.23 -0.55 8.40 7.74 1j1nB1 ALA 166 HA -0.11 -0.00 0.44 -0.75 4.34 3.91 1j1nB1 ALA 166 HB3 -0.15 0.05 0.11 -0.04 1.41 1.39 1j1nB1 PHE 167 H -0.15 0.49 -0.15 -0.55 8.34 7.97 1j1nB1 PHE 167 HA -0.20 0.00 0.34 -0.75 4.62 4.01 1j1nB1 PHE 167 HB2 0.01 0.14 0.16 -0.04 3.15 3.41 1j1nB1 PHE 167 HB3 0.13 -0.05 -0.08 -0.04 3.06 3.03 1j1nB1 PHE 167 HD2 0.11 -0.03 -0.07 -0.04 7.28 7.25 1j1nB1 PHE 167 HE2 0.16 0.02 -0.14 -0.04 7.38 7.39 1j1nB1 PHE 167 HZ 0.14 -0.02 -0.03 -0.04 7.32 7.37 1j1nB1 LYS 168 H -0.01 0.42 -0.27 -0.55 8.42 8.01 1j1nB1 LYS 168 HA -0.01 0.07 0.42 -0.75 4.32 4.05 1j1nB1 LYS 168 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 1j1nB1 LYS 168 HB3 -0.11 0.06 0.17 -0.04 1.79 1.88 1j1nB1 LYS 168 HG2 -0.07 0.01 -0.02 -0.04 1.46 1.33 1j1nB1 LYS 168 HG3 -0.05 -0.06 -0.17 -0.04 1.46 1.14 1j1nB1 LYS 168 HD2 -0.01 0.12 0.08 -0.04 1.69 1.84 1j1nB1 LYS 168 HD3 -0.02 0.07 -0.02 -0.04 1.68 1.66 1j1nB1 LYS 168 HE2 -0.02 -0.00 0.08 -0.04 2.99 3.01 1j1nB1 LYS 168 HE3 -0.04 0.06 0.06 -0.04 2.99 3.03 1j1nB1 GLU 169 H -0.08 0.48 -0.07 -0.55 8.60 8.37 1j1nB1 GLU 169 HA -0.07 0.18 0.94 -0.75 4.29 4.59 1j1nB1 GLU 169 HB2 -0.08 0.02 0.04 -0.04 2.09 2.03 1j1nB1 GLU 169 HB3 -0.06 -0.08 0.12 -0.04 1.99 1.92 1j1nB1 GLU 169 HG2 -0.07 -0.01 -0.07 -0.04 2.34 2.15 1j1nB1 GLU 169 HG3 -0.10 0.20 0.08 -0.04 2.34 2.48 1j1nB1 LYS 170 H -0.09 0.64 -0.03 -0.55 8.42 8.38 1j1nB1 LYS 170 HA -0.08 0.21 1.00 -0.75 4.32 4.69 1j1nB1 LYS 170 HB2 -0.08 0.15 0.09 -0.04 1.87 1.99 1j1nB1 LYS 170 HB3 -0.08 -0.03 0.15 -0.04 1.79 1.79 1j1nB1 LYS 170 HG2 -0.06 -0.00 -0.11 -0.04 1.46 1.24 1j1nB1 LYS 170 HG3 -0.07 -0.04 -0.02 -0.04 1.46 1.29 1j1nB1 LYS 170 HD2 -0.05 0.01 0.03 -0.04 1.69 1.64 1j1nB1 LYS 170 HD3 -0.05 0.01 0.02 -0.04 1.68 1.61 1j1nB1 LYS 170 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.83 1j1nB1 LYS 170 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 1j1nB1 ASP 171 H -0.14 0.18 -0.33 -0.55 8.40 7.56 1j1nB1 ASP 171 HA -0.19 0.03 0.35 -0.75 4.63 4.06 1j1nB1 ASP 171 HB2 -0.09 0.07 -0.15 -0.04 2.71 2.49 1j1nB1 ASP 171 HB3 -0.10 0.18 -0.09 -0.04 2.70 2.64 1j1nB1 PRO 172 HA -0.38 0.17 0.44 -0.51 4.44 4.16 1j1nB1 PRO 172 HB2 -2.16 -0.02 -0.02 -0.04 2.28 0.03 1j1nB1 PRO 172 HB3 -0.63 0.06 0.02 -0.04 2.02 1.43 1j1nB1 PRO 172 HG2 -2.03 -0.00 0.03 -0.04 2.03 -0.02 1j1nB1 PRO 172 HG3 -1.19 -0.00 0.05 -0.04 2.03 0.85 1j1nB1 PRO 172 HD2 -0.44 0.13 0.17 -0.04 3.68 3.50 1j1nB1 PRO 172 HD3 -0.34 0.13 -0.13 -0.04 3.65 3.27 1j1nB1 ASN 173 H -0.43 0.07 -0.24 -0.55 8.53 7.39 1j1nB1 ASN 173 HA 0.08 0.18 0.63 -0.75 4.76 4.90 1j1nB1 ASN 173 HB2 0.15 0.04 0.16 -0.04 2.88 3.19 1j1nB1 ASN 173 HB3 0.26 0.12 0.10 -0.04 2.79 3.24 1j1nB1 ASN 173 HD21 0.02 -0.15 -0.03 -0.04 7.03 6.83 1j1nB1 ASN 173 HD22 0.16 0.44 0.12 -0.04 7.74 8.41 1j1nB1 GLY 174 H -0.15 0.39 -0.48 -0.55 8.43 7.64 1j1nB1 GLY 174 HA2 -0.07 0.09 0.33 -0.51 4.01 3.85 1j1nB1 GLY 174 HA3 -0.03 0.08 0.31 -0.51 4.01 3.86 1j1nB1 ASN 175 H -0.04 0.04 -0.13 -0.55 8.53 7.85 1j1nB1 ASN 175 HA -0.01 0.29 0.93 -0.75 4.76 5.22 1j1nB1 ASN 175 HB2 0.00 -0.02 0.14 -0.04 2.88 2.97 1j1nB1 ASN 175 HB3 0.01 0.13 -0.02 -0.04 2.79 2.88 1j1nB1 ASN 175 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.95 1j1nB1 ASN 175 HD22 0.02 0.08 -0.02 -0.04 7.74 7.78 1j1nB1 GLY 176 H -0.04 0.09 -0.14 -0.55 8.43 7.80 1j1nB1 GLY 176 HA2 -0.03 0.04 0.26 -0.51 4.01 3.76 1j1nB1 GLY 176 HA3 -0.02 0.11 0.44 -0.51 4.01 4.03 1j1nB1 LYS 177 H -0.03 0.02 -0.23 -0.55 8.42 7.62 1j1nB1 LYS 177 HA -0.02 0.21 0.90 -0.75 4.32 4.66 1j1nB1 LYS 177 HB2 -0.01 -0.05 -0.06 -0.04 1.87 1.71 1j1nB1 LYS 177 HB3 -0.01 0.02 -0.07 -0.04 1.79 1.68 1j1nB1 LYS 177 HG2 -0.01 0.02 -0.11 -0.04 1.46 1.32 1j1nB1 LYS 177 HG3 -0.01 0.14 -0.41 -0.04 1.46 1.14 1j1nB1 LYS 177 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1j1nB1 LYS 177 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.57 1j1nB1 LYS 177 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1j1nB1 LYS 177 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 1j1nB1 ALA 178 H -0.02 0.19 0.07 -0.55 8.40 8.09 1j1nB1 ALA 178 HA -0.05 0.15 0.73 -0.75 4.34 4.42 1j1nB1 ALA 178 HB3 -0.03 0.03 0.21 -0.04 1.41 1.58 1j1nB1 ASP 179 H -0.03 0.32 -0.16 -0.55 8.40 7.98 1j1nB1 ASP 179 HA 0.00 0.22 0.90 -0.75 4.63 5.00 1j1nB1 ASP 179 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 1j1nB1 ASP 179 HB3 0.01 -0.06 -0.11 -0.04 2.70 2.49 1j1nB1 GLU 180 H -0.03 0.03 0.08 -0.55 8.60 8.14 1j1nB1 GLU 180 HA 0.13 0.10 0.56 -0.75 4.29 4.33 1j1nB1 GLU 180 HB2 -0.07 0.12 0.15 -0.04 2.09 2.24 1j1nB1 GLU 180 HB3 0.05 -0.02 -0.11 -0.04 1.99 1.88 1j1nB1 GLU 180 HG2 -0.83 -0.01 0.04 -0.04 2.34 1.51 1j1nB1 GLU 180 HG3 -0.08 0.09 0.07 -0.04 2.34 2.38 1j1nB1 VAL 181 H 0.20 0.76 0.15 -0.55 8.24 8.80 1j1nB1 VAL 181 HA 0.08 0.27 0.72 -0.75 4.13 4.45 1j1nB1 VAL 181 HB 0.07 -0.11 -0.02 -0.04 2.12 2.01 1j1nB1 VAL 181 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.80 1j1nB1 VAL 181 HG23 0.04 0.05 -0.15 -0.04 0.95 0.85 1j1nB1 PRO 182 HA 0.46 -0.06 0.43 -0.51 4.44 4.75 1j1nB1 PRO 182 HB2 0.15 0.26 0.29 -0.04 2.28 2.94 1j1nB1 PRO 182 HB3 0.15 -0.10 0.15 -0.04 2.02 2.18 1j1nB1 PRO 182 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1j1nB1 PRO 182 HG3 0.16 -0.01 0.01 -0.04 2.03 2.15 1j1nB1 PRO 182 HD2 0.09 0.23 0.16 -0.04 3.68 4.12 1j1nB1 PRO 182 HD3 0.09 0.33 -0.08 -0.04 3.65 3.95 1j1nB1 PHE 183 H 0.35 0.61 0.14 -0.55 8.34 8.88 1j1nB1 PHE 183 HA 0.31 0.35 1.14 -0.75 4.62 5.67 1j1nB1 PHE 183 HB2 0.49 -0.02 -0.01 -0.04 3.15 3.57 1j1nB1 PHE 183 HB3 0.28 0.07 0.18 -0.04 3.06 3.55 1j1nB1 PHE 183 HD2 0.21 -0.04 -0.16 -0.04 7.28 7.25 1j1nB1 PHE 183 HE2 0.09 -0.09 -0.16 -0.04 7.38 7.18 1j1nB1 PHE 183 HZ 0.15 -0.09 -0.25 -0.04 7.32 7.09 1j1nB1 ILE 184 H -0.41 0.66 0.43 -0.55 8.25 8.38 1j1nB1 ILE 184 HA -0.29 0.09 0.79 -0.75 4.18 4.02 1j1nB1 ILE 184 HB -0.28 -0.09 0.01 -0.04 1.89 1.49 1j1nB1 ILE 184 HG12 -0.54 0.01 -0.13 -0.04 1.49 0.79 1j1nB1 ILE 184 HG13 -0.32 0.14 0.02 -0.04 1.21 1.00 1j1nB1 ILE 184 HG23 -0.10 0.03 -0.23 -0.04 0.93 0.59 1j1nB1 ILE 184 HD13 -0.68 -0.02 -0.44 -0.04 0.88 -0.31 1j1nB1 ASP 185 H -0.25 0.27 0.08 -0.55 8.40 7.95 1j1nB1 ASP 185 HA -0.19 0.03 0.44 -0.75 4.63 4.16 1j1nB1 ASP 185 HB2 -0.49 0.12 -0.33 -0.04 2.71 1.96 1j1nB1 ASP 185 HB3 -0.02 0.08 -0.09 -0.04 2.70 2.63 1j1nB1 ARG 186 H -0.00 0.15 0.09 -0.55 8.46 8.14 1j1nB1 ARG 186 HA -0.08 0.23 0.45 -0.75 4.34 4.19 1j1nB1 ARG 186 HB2 -0.10 0.06 -0.10 -0.04 1.90 1.72 1j1nB1 ARG 186 HB3 -0.04 -0.12 0.06 -0.04 1.80 1.66 1j1nB1 ARG 186 HG2 0.12 -0.06 0.08 -0.04 1.67 1.77 1j1nB1 ARG 186 HG3 0.08 -0.00 -0.11 -0.04 1.67 1.60 1j1nB1 ARG 186 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 1j1nB1 ARG 186 HD3 0.10 0.08 0.06 -0.04 3.22 3.42 1j1nB1 HIS 187 H 0.16 0.06 -0.31 -0.55 8.41 7.78 1j1nB1 HIS 187 HA 0.11 0.28 0.94 -0.75 4.63 5.20 1j1nB1 HIS 187 HB2 0.24 -0.00 0.14 -0.04 3.26 3.59 1j1nB1 HIS 187 HB3 0.13 -0.07 0.03 -0.04 3.20 3.24 1j1nB1 HIS 187 HD2 0.31 0.01 0.03 -0.04 6.97 7.28 1j1nB1 HIS 187 HE1 0.30 -0.01 -0.02 -0.04 7.75 7.97 1j1nB1 PRO 188 HA -0.06 0.19 0.38 -0.51 4.44 4.44 1j1nB1 PRO 188 HB2 0.32 -0.06 0.06 -0.04 2.28 2.56 1j1nB1 PRO 188 HB3 0.10 0.05 0.09 -0.04 2.02 2.22 1j1nB1 PRO 188 HG2 0.16 0.11 0.07 -0.04 2.03 2.34 1j1nB1 PRO 188 HG3 0.07 0.18 0.05 -0.04 2.03 2.29 1j1nB1 PRO 188 HD2 0.13 0.02 0.21 -0.04 3.68 4.00 1j1nB1 PRO 188 HD3 0.04 0.32 0.16 -0.04 3.65 4.12 1j1nB1 ASP 189 H 0.05 0.13 -0.26 -0.55 8.40 7.78 1j1nB1 ASP 189 HA 0.45 0.09 0.32 -0.75 4.63 4.74 1j1nB1 ASP 189 HB2 -1.70 0.02 -0.04 -0.04 2.71 0.94 1j1nB1 ASP 189 HB3 -0.32 -0.02 0.06 -0.04 2.70 2.38 1j1nB1 GLU 190 H 0.11 0.52 -0.49 -0.55 8.60 8.19 1j1nB1 GLU 190 HA 0.34 -0.01 0.43 -0.75 4.29 4.29 1j1nB1 GLU 190 HB2 0.30 0.19 0.08 -0.04 2.09 2.62 1j1nB1 GLU 190 HB3 0.46 0.00 0.04 -0.04 1.99 2.46 1j1nB1 GLU 190 HG2 0.38 -0.09 0.03 -0.04 2.34 2.62 1j1nB1 GLU 190 HG3 0.33 0.11 0.12 -0.04 2.34 2.87 1j1nB1 VAL 191 H 0.01 0.63 -0.25 -0.55 8.24 8.08 1j1nB1 VAL 191 HA 0.04 0.08 0.38 -0.75 4.13 3.88 1j1nB1 VAL 191 HB -0.18 0.04 0.07 -0.04 2.12 2.00 1j1nB1 VAL 191 HG13 -0.95 0.03 -0.12 -0.04 0.97 -0.11 1j1nB1 VAL 191 HG23 -0.09 0.00 -0.03 -0.04 0.95 0.79 1j1nB1 PHE 192 H 0.05 0.31 -0.28 -0.55 8.34 7.87 1j1nB1 PHE 192 HA 0.02 0.14 0.52 -0.75 4.62 4.54 1j1nB1 PHE 192 HB2 0.43 0.10 0.08 -0.04 3.15 3.71 1j1nB1 PHE 192 HB3 0.13 -0.02 0.03 -0.04 3.06 3.16 1j1nB1 PHE 192 HD2 0.18 -0.00 0.01 -0.04 7.28 7.43 1j1nB1 PHE 192 HE2 0.05 0.07 -0.13 -0.04 7.38 7.32 1j1nB1 PHE 192 HZ 0.01 0.02 -0.25 -0.04 7.32 7.05 1j1nB1 ARG 193 H 0.32 0.26 -0.21 -0.55 8.46 8.27 1j1nB1 ARG 193 HA 0.26 -0.01 0.40 -0.75 4.34 4.23 1j1nB1 ARG 193 HB2 0.38 -0.03 0.06 -0.04 1.90 2.26 1j1nB1 ARG 193 HB3 0.26 0.18 0.08 -0.04 1.80 2.28 1j1nB1 ARG 193 HG2 0.03 0.05 -0.04 -0.04 1.67 1.68 1j1nB1 ARG 193 HG3 0.14 -0.06 0.09 -0.04 1.67 1.81 1j1nB1 ARG 193 HD2 0.37 0.02 -0.04 -0.04 3.22 3.52 1j1nB1 ARG 193 HD3 0.21 -0.05 -0.04 -0.04 3.22 3.30 1j1nB1 LEU 194 H 0.11 0.29 -0.83 -0.55 8.37 7.39 1j1nB1 LEU 194 HA 0.11 0.05 0.38 -0.75 4.35 4.13 1j1nB1 LEU 194 HB2 0.01 0.26 0.05 -0.04 1.64 1.92 1j1nB1 LEU 194 HB3 0.06 -0.06 0.02 -0.04 1.64 1.63 1j1nB1 LEU 194 HG -0.12 0.12 0.03 -0.04 1.64 1.63 1j1nB1 LEU 194 HD13 -0.33 0.01 -0.01 -0.04 0.93 0.56 1j1nB1 LEU 194 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1j1nB1 VAL 195 H 0.10 0.52 -0.44 -0.55 8.24 7.87 1j1nB1 VAL 195 HA 0.31 0.06 0.32 -0.75 4.13 4.07 1j1nB1 VAL 195 HB -0.01 -0.09 0.00 -0.04 2.12 1.98 1j1nB1 VAL 195 HG13 -0.33 0.03 -0.13 -0.04 0.97 0.50 1j1nB1 VAL 195 HG23 0.16 0.17 -0.26 -0.04 0.95 0.97 1j1nB1 ASN 196 H 0.03 0.44 -0.58 -0.55 8.53 7.88 1j1nB1 ASN 196 HA 0.26 0.24 0.38 -0.75 4.76 4.88 1j1nB1 ASN 196 HB2 -0.25 0.11 0.07 -0.04 2.88 2.78 1j1nB1 ASN 196 HB3 0.12 -0.04 -0.02 -0.04 2.79 2.80 1j1nB1 ASN 196 HD21 0.11 -0.31 0.10 -0.04 7.03 6.89 1j1nB1 ASN 196 HD22 0.28 0.53 0.09 -0.04 7.74 8.60 1j1nB1 PHE 197 H -0.29 0.57 -0.28 -0.55 8.34 7.78 1j1nB1 PHE 197 HA -0.55 0.10 0.50 -0.75 4.62 3.92 1j1nB1 PHE 197 HB2 -1.29 0.20 0.11 -0.04 3.15 2.12 1j1nB1 PHE 197 HB3 -1.35 -0.09 0.12 -0.04 3.06 1.71 1j1nB1 PHE 197 HD2 -0.38 0.05 0.01 -0.04 7.28 6.93 1j1nB1 PHE 197 HE2 -0.16 0.05 -0.04 -0.04 7.38 7.19 1j1nB1 PHE 197 HZ -0.99 -0.01 -0.02 -0.04 7.32 6.26 1j1nB1 TRP 198 H -0.05 0.55 -0.54 -0.55 7.97 7.38 1j1nB1 TRP 198 HA -0.24 0.03 0.90 -0.75 4.62 4.56 1j1nB1 TRP 198 HB2 -0.19 0.06 0.13 -0.04 3.23 3.18 1j1nB1 TRP 198 HB3 -0.19 -0.01 0.16 -0.04 3.23 3.15 1j1nB1 TRP 198 HD1 -0.49 -0.01 0.05 -0.04 7.22 6.72 1j1nB1 TRP 198 HE1 -0.68 -0.00 -0.02 -0.04 10.20 9.45 1j1nB1 TRP 198 HE3 -0.26 -0.01 -0.01 -0.04 7.59 7.28 1j1nB1 TRP 198 HZ2 -0.37 0.02 -0.05 -0.04 7.44 7.00 1j1nB1 TRP 198 HZ3 -0.60 0.02 -0.17 -0.04 7.13 6.34 1j1nB1 TRP 198 HH2 -2.43 0.02 -0.10 -0.04 7.19 4.64 1j1nB1 GLY 199 H -0.39 0.45 -0.19 -0.55 8.43 7.76 1j1nB1 GLY 199 HA2 -0.94 0.05 0.28 -0.51 4.01 2.89 1j1nB1 GLY 199 HA3 -0.28 0.03 0.35 -0.51 4.01 3.60 1j1nB1 ALA 200 H 0.09 0.37 -0.24 -0.55 8.40 8.08 1j1nB1 ALA 200 HA 0.24 0.10 0.83 -0.75 4.34 4.75 1j1nB1 ALA 200 HB3 0.14 0.02 -0.27 -0.04 1.41 1.27 1j1nB1 ARG 201 H 0.15 0.09 0.03 -0.55 8.46 8.18 1j1nB1 ARG 201 HA 0.02 0.13 0.52 -0.75 4.34 4.26 1j1nB1 ARG 201 HB2 -0.40 -0.06 -0.04 -0.04 1.90 1.36 1j1nB1 ARG 201 HB3 -0.41 -0.01 -0.06 -0.04 1.80 1.28 1j1nB1 ARG 201 HG2 -0.23 0.00 -0.08 -0.04 1.67 1.33 1j1nB1 ARG 201 HG3 -0.94 0.02 -0.08 -0.04 1.67 0.62 1j1nB1 ARG 201 HD2 -0.69 -0.02 -0.07 -0.04 3.22 2.39 1j1nB1 ARG 201 HD3 -1.08 0.06 -0.08 -0.04 3.22 2.08 1j1nB1 SER 202 H 0.08 0.07 0.17 -0.55 8.46 8.23 1j1nB1 SER 202 HA 0.29 0.20 0.74 -0.75 4.49 4.97 1j1nB1 SER 202 HB2 0.49 -0.01 -0.14 -0.04 3.95 4.25 1j1nB1 SER 202 HB3 0.29 0.10 -0.14 -0.04 3.93 4.14 1j1nB1 SER 203 H 0.03 0.11 0.18 -0.55 8.46 8.23 1j1nB1 SER 203 HA 0.02 0.28 0.57 -0.75 4.49 4.60 1j1nB1 SER 203 HB2 0.26 -0.17 0.03 -0.04 3.95 4.04 1j1nB1 SER 203 HB3 0.15 0.07 -0.06 -0.04 3.93 4.05 1j1nB1 GLY 204 H -0.01 0.34 -0.02 -0.55 8.43 8.19 1j1nB1 GLY 204 HA2 -0.05 0.12 0.62 -0.51 4.01 4.20 1j1nB1 GLY 204 HA3 0.05 0.30 0.34 -0.51 4.01 4.20 1j1nB1 SER 205 H 0.06 0.09 -0.18 -0.55 8.46 7.88 1j1nB1 SER 205 HA 0.04 0.28 0.54 -0.75 4.49 4.59 1j1nB1 SER 205 HB2 0.08 -0.05 0.23 -0.04 3.95 4.16 1j1nB1 SER 205 HB3 0.17 0.11 -0.14 -0.04 3.93 4.03 1j1nB1 ASP 206 H 0.01 0.23 0.13 -0.55 8.40 8.23 1j1nB1 ASP 206 HA -0.12 0.03 0.43 -0.75 4.63 4.21 1j1nB1 ASP 206 HB2 -0.04 0.33 0.22 -0.04 2.71 3.19 1j1nB1 ASP 206 HB3 0.02 -0.02 0.08 -0.04 2.70 2.74 1j1nB1 ASN 207 H 0.04 0.03 -0.43 -0.55 8.53 7.62 1j1nB1 ASN 207 HA 0.02 0.08 0.73 -0.75 4.76 4.84 1j1nB1 ASN 207 HB2 0.15 -0.04 0.04 -0.04 2.88 2.99 1j1nB1 ASN 207 HB3 0.16 0.06 0.01 -0.04 2.79 2.98 1j1nB1 ASN 207 HD21 0.09 0.09 0.02 -0.04 7.03 7.19 1j1nB1 ASN 207 HD22 0.12 0.00 0.01 -0.04 7.74 7.84 1j1nB1 TYR 208 H 0.07 0.10 0.06 -0.55 8.29 7.97 1j1nB1 TYR 208 HA 0.20 0.06 0.32 -0.75 4.56 4.39 1j1nB1 TYR 208 HB2 0.19 -0.01 0.08 -0.04 3.06 3.28 1j1nB1 TYR 208 HB3 0.27 0.03 0.01 -0.04 2.98 3.26 1j1nB1 TYR 208 HD2 0.25 0.02 -0.02 -0.04 7.15 7.36 1j1nB1 TYR 208 HE2 0.15 0.01 -0.08 -0.04 6.85 6.89 1j1nB1 MET 209 H 0.38 0.16 0.15 -0.55 8.47 8.61 1j1nB1 MET 209 HA 0.09 0.21 0.44 -0.75 4.52 4.51 1j1nB1 MET 209 HB2 0.06 0.16 -0.07 -0.04 2.15 2.26 1j1nB1 MET 209 HB3 -0.23 -0.04 0.18 -0.04 2.03 1.91 1j1nB1 MET 209 HG2 -0.75 0.05 0.02 -0.04 2.63 1.92 1j1nB1 MET 209 HG3 0.13 -0.14 -0.22 -0.04 2.56 2.29 1j1nB1 MET 209 HE3 -1.42 -0.00 -0.01 -0.04 2.10 0.63 1j1nB1 ASP 210 H 0.10 0.05 -0.03 -0.55 8.40 7.98 1j1nB1 ASP 210 HA 0.09 0.14 0.66 -0.75 4.63 4.76 1j1nB1 ASP 210 HB2 0.16 0.26 0.00 -0.04 2.71 3.10 1j1nB1 ASP 210 HB3 0.13 -0.21 0.08 -0.04 2.70 2.65 1j1nB1 PHE 211 H 0.19 0.10 0.17 -0.55 8.34 8.24 1j1nB1 PHE 211 HA -0.34 0.10 0.63 -0.75 4.62 4.26 1j1nB1 PHE 211 HB2 -0.67 -0.05 0.04 -0.04 3.15 2.44 1j1nB1 PHE 211 HB3 -0.51 0.11 0.13 -0.04 3.06 2.76 1j1nB1 PHE 211 HD2 -0.19 0.01 -0.07 -0.04 7.28 6.99 1j1nB1 PHE 211 HE2 -0.79 -0.00 -0.05 -0.04 7.38 6.49 1j1nB1 PHE 211 HZ -1.17 -0.02 -0.03 -0.04 7.32 6.07 1j1nB1 TYR 212 H -0.20 0.61 0.36 -0.55 8.29 8.52 1j1nB1 TYR 212 HA -0.45 0.13 0.64 -0.75 4.56 4.14 1j1nB1 TYR 212 HB2 -0.13 0.10 0.13 -0.04 3.06 3.11 1j1nB1 TYR 212 HB3 -0.16 -0.03 -0.24 -0.04 2.98 2.51 1j1nB1 TYR 212 HD2 -0.13 0.08 -0.21 -0.04 7.15 6.85 1j1nB1 TYR 212 HE2 -0.01 -0.03 -0.28 -0.04 6.85 6.49 1j1nB1 ILE 213 H -0.03 0.26 0.14 -0.55 8.25 8.07 1j1nB1 ILE 213 HA -0.43 0.29 0.89 -0.75 4.18 4.18 1j1nB1 ILE 213 HB -0.09 0.05 0.06 -0.04 1.89 1.87 1j1nB1 ILE 213 HG12 0.02 -0.08 -0.15 -0.04 1.49 1.23 1j1nB1 ILE 213 HG13 -0.08 0.07 -0.11 -0.04 1.21 1.05 1j1nB1 ILE 213 HG23 -0.38 -0.02 -0.31 -0.04 0.93 0.18 1j1nB1 ILE 213 HD13 -0.45 0.03 -0.31 -0.04 0.88 0.11 1j1nB1 ASP 214 H -0.32 0.74 0.14 -0.55 8.40 8.41 1j1nB1 ASP 214 HA -0.02 0.18 0.89 -0.75 4.63 4.93 1j1nB1 ASP 214 HB2 -0.14 -0.02 -0.14 -0.04 2.71 2.37 1j1nB1 ASP 214 HB3 -0.17 0.02 0.10 -0.04 2.70 2.61 1j1nB1 ASN 215 H -0.01 0.22 0.04 -0.55 8.53 8.24 1j1nB1 ASN 215 HA 0.01 0.07 0.32 -0.75 4.76 4.40 1j1nB1 ASN 215 HB2 -0.00 0.13 -0.14 -0.04 2.88 2.82 1j1nB1 ASN 215 HB3 0.01 0.03 0.20 -0.04 2.79 2.99 1j1nB1 ASN 215 HD21 0.04 0.02 -0.02 -0.04 7.03 7.03 1j1nB1 ASN 215 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 1j1nB1 GLY 216 H -0.06 0.07 -0.23 -0.55 8.43 7.65 1j1nB1 GLY 216 HA2 -0.00 0.01 0.19 -0.51 4.01 3.70 1j1nB1 GLY 216 HA3 0.07 0.13 0.36 -0.51 4.01 4.05 1j1nB1 ARG 217 H -0.17 0.33 -0.68 -0.55 8.46 7.39 1j1nB1 ARG 217 HA -0.15 0.17 0.94 -0.75 4.34 4.54 1j1nB1 ARG 217 HB2 -0.12 0.04 0.06 -0.04 1.90 1.85 1j1nB1 ARG 217 HB3 -0.08 -0.01 -0.04 -0.04 1.80 1.63 1j1nB1 ARG 217 HG2 -0.04 0.24 -0.10 -0.04 1.67 1.72 1j1nB1 ARG 217 HG3 -0.03 -0.06 -0.03 -0.04 1.67 1.52 1j1nB1 ARG 217 HD2 -0.03 0.13 -0.33 -0.04 3.22 2.95 1j1nB1 ARG 217 HD3 0.00 -0.00 -0.08 -0.04 3.22 3.10 1j1nB1 VAL 218 H -0.20 0.16 0.11 -0.55 8.24 7.77 1j1nB1 VAL 218 HA -0.37 0.15 0.58 -0.75 4.13 3.73 1j1nB1 VAL 218 HB -0.13 0.01 0.07 -0.04 2.12 2.03 1j1nB1 VAL 218 HG13 -0.24 -0.02 -0.14 -0.04 0.97 0.53 1j1nB1 VAL 218 HG23 -0.21 0.02 -0.16 -0.04 0.95 0.55 1j1nB1 LYS 219 H -0.39 0.67 0.41 -0.55 8.42 8.55 1j1nB1 LYS 219 HA -0.03 0.16 0.80 -0.75 4.32 4.50 1j1nB1 LYS 219 HB2 -0.74 -0.00 -0.12 -0.04 1.87 0.97 1j1nB1 LYS 219 HB3 -0.04 -0.05 -0.07 -0.04 1.79 1.58 1j1nB1 LYS 219 HG2 -0.07 0.05 -0.19 -0.04 1.46 1.22 1j1nB1 LYS 219 HG3 -0.27 0.11 -0.51 -0.04 1.46 0.74 1j1nB1 LYS 219 HD2 -0.22 -0.02 -0.13 -0.04 1.69 1.28 1j1nB1 LYS 219 HD3 0.03 -0.06 -0.10 -0.04 1.68 1.50 1j1nB1 LYS 219 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.86 1j1nB1 LYS 219 HE3 -0.08 0.09 -0.06 -0.04 2.99 2.90 1j1nB1 HIS 220 H 0.14 0.22 0.07 -0.55 8.41 8.30 1j1nB1 HIS 220 HA -0.09 0.26 0.97 -0.75 4.63 5.01 1j1nB1 HIS 220 HB2 -0.21 0.04 -0.04 -0.04 3.26 3.01 1j1nB1 HIS 220 HB3 -0.06 -0.06 0.05 -0.04 3.20 3.09 1j1nB1 HIS 220 HD2 -2.45 -0.04 -0.08 -0.04 6.97 4.36 1j1nB1 HIS 220 HE1 -0.53 0.02 -0.05 -0.04 7.75 7.15 1j1nB1 PRO 221 HA 0.27 0.02 0.26 -0.51 4.44 4.49 1j1nB1 PRO 221 HB2 0.26 0.13 -0.34 -0.04 2.28 2.29 1j1nB1 PRO 221 HB3 0.04 0.07 -0.56 -0.04 2.02 1.52 1j1nB1 PRO 221 HG2 -0.10 0.04 -0.37 -0.04 2.03 1.55 1j1nB1 PRO 221 HG3 -0.15 0.02 -0.25 -0.04 2.03 1.60 1j1nB1 PRO 221 HD2 -1.08 0.17 -0.04 -0.04 3.68 2.68 1j1nB1 PRO 221 HD3 -0.18 0.15 0.12 -0.04 3.65 3.70 1j1nB1 TRP 222 H 0.71 0.14 -0.31 -0.55 7.97 7.96 1j1nB1 TRP 222 HA -1.00 0.14 0.41 -0.75 4.62 3.42 1j1nB1 TRP 222 HB2 0.06 -0.02 -0.03 -0.04 3.23 3.20 1j1nB1 TRP 222 HB3 -0.13 0.03 0.06 -0.04 3.23 3.15 1j1nB1 TRP 222 HD1 -0.16 -0.12 -0.08 -0.04 7.22 6.81 1j1nB1 TRP 222 HE1 0.11 0.19 0.14 -0.04 10.20 10.59 1j1nB1 TRP 222 HE3 -0.08 0.01 -0.04 -0.04 7.59 7.44 1j1nB1 TRP 222 HZ2 -0.03 -0.05 -0.00 -0.04 7.44 7.31 1j1nB1 TRP 222 HZ3 -0.46 0.12 -0.13 -0.04 7.13 6.62 1j1nB1 TRP 222 HH2 -1.93 -0.01 -0.03 -0.04 7.19 5.18 1j1nB1 ALA 223 H 0.38 0.42 -0.45 -0.55 8.40 8.20 1j1nB1 ALA 223 HA 0.36 0.19 0.75 -0.75 4.34 4.89 1j1nB1 ALA 223 HB3 0.17 -0.00 0.03 -0.04 1.41 1.57 1j1nB1 GLU 224 H 0.40 0.31 -0.14 -0.55 8.60 8.62 1j1nB1 GLU 224 HA 0.37 0.14 0.60 -0.75 4.29 4.64 1j1nB1 GLU 224 HB2 0.31 0.08 0.12 -0.04 2.09 2.56 1j1nB1 GLU 224 HB3 0.25 -0.10 0.09 -0.04 1.99 2.19 1j1nB1 GLU 224 HG2 0.30 0.10 -0.04 -0.04 2.34 2.67 1j1nB1 GLU 224 HG3 0.32 0.01 -0.05 -0.04 2.34 2.57 1j1nB1 THR 225 H 0.23 0.21 0.17 -0.55 8.28 8.35 1j1nB1 THR 225 HA -0.20 0.10 0.39 -0.75 4.39 3.92 1j1nB1 THR 225 HB -0.14 0.02 0.08 -0.04 4.32 4.24 1j1nB1 THR 225 HG23 0.17 0.02 0.07 -0.04 1.22 1.44 1j1nB1 ALA 226 H 0.11 0.08 -0.26 -0.55 8.40 7.78 1j1nB1 ALA 226 HA -0.02 0.11 0.37 -0.75 4.34 4.04 1j1nB1 ALA 226 HB3 0.12 0.04 0.01 -0.04 1.41 1.54 1j1nB1 PHE 227 H 0.25 0.28 -0.37 -0.55 8.34 7.94 1j1nB1 PHE 227 HA -0.05 0.05 0.38 -0.75 4.62 4.25 1j1nB1 PHE 227 HB2 0.13 0.17 0.11 -0.04 3.15 3.53 1j1nB1 PHE 227 HB3 0.26 0.15 0.02 -0.04 3.06 3.46 1j1nB1 PHE 227 HD2 0.09 0.11 -0.12 -0.04 7.28 7.33 1j1nB1 PHE 227 HE2 -0.39 -0.00 -0.03 -0.04 7.38 6.91 1j1nB1 PHE 227 HZ -2.18 -0.03 -0.01 -0.04 7.32 5.05 1j1nB1 ARG 228 H -0.38 0.27 -0.20 -0.55 8.46 7.60 1j1nB1 ARG 228 HA -0.74 0.03 0.35 -0.75 4.34 3.23 1j1nB1 ARG 228 HB2 -3.16 0.02 0.07 -0.04 1.90 -1.21 1j1nB1 ARG 228 HB3 -1.07 0.17 0.17 -0.04 1.80 1.03 1j1nB1 ARG 228 HG2 -0.73 -0.03 -0.30 -0.04 1.67 0.58 1j1nB1 ARG 228 HG3 -0.95 -0.02 -0.09 -0.04 1.67 0.57 1j1nB1 ARG 228 HD2 -0.60 -0.04 -0.05 -0.04 3.22 2.49 1j1nB1 ARG 228 HD3 -2.00 -0.00 -0.02 -0.04 3.22 1.16 1j1nB1 ASP 229 H -0.39 0.50 -0.12 -0.55 8.40 7.85 1j1nB1 ASP 229 HA -0.38 -0.01 0.40 -0.75 4.63 3.89 1j1nB1 ASP 229 HB2 -0.15 0.12 0.11 -0.04 2.71 2.75 1j1nB1 ASP 229 HB3 -0.17 -0.01 0.04 -0.04 2.70 2.52 1j1nB1 GLY 230 H -0.24 0.51 -0.21 -0.55 8.43 7.94 1j1nB1 GLY 230 HA2 -0.18 0.03 0.50 -0.51 4.01 3.84 1j1nB1 GLY 230 HA3 -0.14 0.07 0.35 -0.51 4.01 3.77 1j1nB1 MET 231 H -0.54 0.68 -0.13 -0.55 8.47 7.93 1j1nB1 MET 231 HA -0.38 -0.01 0.44 -0.75 4.52 3.83 1j1nB1 MET 231 HB2 -0.61 0.12 0.15 -0.04 2.15 1.77 1j1nB1 MET 231 HB3 -0.32 -0.06 0.02 -0.04 2.03 1.63 1j1nB1 MET 231 HG2 -1.39 0.19 0.06 -0.04 2.63 1.45 1j1nB1 MET 231 HG3 -0.45 -0.05 -0.02 -0.04 2.56 2.01 1j1nB1 MET 231 HE3 0.33 -0.01 -0.01 -0.04 2.10 2.38 1j1nB1 LYS 232 H -0.50 0.41 -0.30 -0.55 8.42 7.48 1j1nB1 LYS 232 HA -0.36 0.01 0.49 -0.75 4.32 3.70 1j1nB1 LYS 232 HB2 -0.58 0.20 0.14 -0.04 1.87 1.59 1j1nB1 LYS 232 HB3 -0.44 -0.03 0.07 -0.04 1.79 1.35 1j1nB1 LYS 232 HG2 -0.40 -0.15 0.08 -0.04 1.46 0.95 1j1nB1 LYS 232 HG3 -0.47 0.27 0.08 -0.04 1.46 1.30 1j1nB1 LYS 232 HD2 -0.30 0.01 0.04 -0.04 1.69 1.39 1j1nB1 LYS 232 HD3 -0.32 -0.14 0.01 -0.04 1.68 1.19 1j1nB1 LYS 232 HE2 -0.37 -0.01 -0.03 -0.04 2.99 2.54 1j1nB1 LYS 232 HE3 -0.40 0.09 0.05 -0.04 2.99 2.69 1j1nB1 HIS 233 H -0.68 0.34 -0.27 -0.55 8.41 7.25 1j1nB1 HIS 233 HA -0.62 0.05 0.48 -0.75 4.63 3.78 1j1nB1 HIS 233 HB2 -1.94 0.22 0.20 -0.04 3.26 1.70 1j1nB1 HIS 233 HB3 -2.63 -0.03 -0.01 -0.04 3.20 0.48 1j1nB1 HIS 233 HD2 -0.96 0.12 0.06 -0.04 6.97 6.13 1j1nB1 HIS 233 HE1 -0.22 -0.01 -0.00 -0.04 7.75 7.47 1j1nB1 VAL 234 H -0.51 0.43 -0.03 -0.55 8.24 7.58 1j1nB1 VAL 234 HA -0.28 0.01 0.40 -0.75 4.13 3.51 1j1nB1 VAL 234 HB -0.17 0.05 0.11 -0.04 2.12 2.06 1j1nB1 VAL 234 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 1j1nB1 VAL 234 HG23 -0.16 0.04 -0.05 -0.04 0.95 0.74 1j1nB1 ALA 235 H -0.18 0.59 -0.21 -0.55 8.40 8.05 1j1nB1 ALA 235 HA 0.06 0.13 0.53 -0.75 4.34 4.31 1j1nB1 ALA 235 HB3 -0.06 0.01 0.15 -0.04 1.41 1.47 1j1nB1 GLN 236 H -0.09 0.38 -0.26 -0.55 8.47 7.95 1j1nB1 GLN 236 HA 0.07 0.03 0.47 -0.75 4.36 4.18 1j1nB1 GLN 236 HB2 -0.08 0.03 0.17 -0.04 2.15 2.23 1j1nB1 GLN 236 HB3 0.04 0.13 0.21 -0.04 2.02 2.37 1j1nB1 GLN 236 HG2 0.05 -0.04 0.00 -0.04 2.40 2.38 1j1nB1 GLN 236 HG3 0.20 -0.01 -0.18 -0.04 2.39 2.36 1j1nB1 GLN 236 HE21 0.03 -0.00 0.01 -0.04 6.97 6.96 1j1nB1 GLN 236 HE22 0.06 0.00 -0.01 -0.04 7.69 7.71 1j1nB1 TRP 237 H 0.33 0.52 -0.09 -0.55 7.97 8.19 1j1nB1 TRP 237 HA 0.12 0.02 0.42 -0.75 4.62 4.42 1j1nB1 TRP 237 HB2 0.10 0.14 0.17 -0.04 3.23 3.59 1j1nB1 TRP 237 HB3 0.12 -0.08 -0.07 -0.04 3.23 3.16 1j1nB1 TRP 237 HD1 0.12 -0.04 -0.05 -0.04 7.22 7.21 1j1nB1 TRP 237 HE1 0.28 -0.03 -0.02 -0.04 10.20 10.39 1j1nB1 TRP 237 HE3 0.09 0.00 -0.10 -0.04 7.59 7.54 1j1nB1 TRP 237 HZ2 0.20 -0.00 -0.02 -0.04 7.44 7.58 1j1nB1 TRP 237 HZ3 -0.01 -0.01 -0.08 -0.04 7.13 6.99 1j1nB1 TRP 237 HH2 -0.31 -0.03 -0.09 -0.04 7.19 6.72 1j1nB1 TYR 238 H 0.36 0.53 -0.21 -0.55 8.29 8.42 1j1nB1 TYR 238 HA 0.16 -0.07 0.49 -0.75 4.56 4.38 1j1nB1 TYR 238 HB2 0.13 -0.10 0.10 -0.04 3.06 3.16 1j1nB1 TYR 238 HB3 0.11 0.29 0.23 -0.04 2.98 3.57 1j1nB1 TYR 238 HD2 0.11 -0.01 -0.15 -0.04 7.15 7.06 1j1nB1 TYR 238 HE2 0.12 -0.00 0.03 -0.04 6.85 6.95 1j1nB1 LYS 239 H 0.24 0.51 -0.07 -0.55 8.42 8.55 1j1nB1 LYS 239 HA 0.14 0.04 0.44 -0.75 4.32 4.18 1j1nB1 LYS 239 HB2 0.13 0.07 0.17 -0.04 1.87 2.20 1j1nB1 LYS 239 HB3 0.11 0.08 0.22 -0.04 1.79 2.16 1j1nB1 LYS 239 HG2 0.06 -0.01 -0.10 -0.04 1.46 1.37 1j1nB1 LYS 239 HG3 0.08 -0.01 0.08 -0.04 1.46 1.56 1j1nB1 LYS 239 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 1j1nB1 LYS 239 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1j1nB1 LYS 239 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 1j1nB1 LYS 239 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 1j1nB1 GLU 240 H 0.12 0.44 -0.23 -0.55 8.60 8.38 1j1nB1 GLU 240 HA 0.02 0.08 0.56 -0.75 4.29 4.20 1j1nB1 GLU 240 HB2 0.07 0.01 0.12 -0.04 2.09 2.25 1j1nB1 GLU 240 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.03 1j1nB1 GLU 240 HG2 0.05 -0.02 0.03 -0.04 2.34 2.36 1j1nB1 GLU 240 HG3 0.09 0.07 0.03 -0.04 2.34 2.49 1j1nB1 GLY 241 H -0.03 0.37 -0.60 -0.55 8.43 7.63 1j1nB1 GLY 241 HA2 -0.12 0.08 0.33 -0.51 4.01 3.79 1j1nB1 GLY 241 HA3 -0.05 0.08 0.47 -0.51 4.01 3.99 1j1nB1 LEU 242 H -0.00 0.46 -0.09 -0.55 8.37 8.19 1j1nB1 LEU 242 HA -0.04 0.13 0.48 -0.75 4.35 4.17 1j1nB1 LEU 242 HB2 -0.09 -0.03 0.01 -0.04 1.64 1.49 1j1nB1 LEU 242 HB3 -0.32 -0.10 0.04 -0.04 1.64 1.22 1j1nB1 LEU 242 HG -0.19 0.06 -0.05 -0.04 1.64 1.42 1j1nB1 LEU 242 HD13 -0.99 -0.03 -0.02 -0.04 0.93 -0.15 1j1nB1 LEU 242 HD23 -0.28 0.02 -0.19 -0.04 0.89 0.40 1j1nB1 ILE 243 H 0.09 0.23 -0.25 -0.55 8.25 7.76 1j1nB1 ILE 243 HA 0.39 0.12 0.87 -0.75 4.18 4.81 1j1nB1 ILE 243 HB 0.31 0.02 -0.05 -0.04 1.89 2.13 1j1nB1 ILE 243 HG12 0.35 -0.01 -0.12 -0.04 1.49 1.68 1j1nB1 ILE 243 HG13 0.43 -0.07 -0.39 -0.04 1.21 1.14 1j1nB1 ILE 243 HG23 0.38 0.02 -0.15 -0.04 0.93 1.14 1j1nB1 ILE 243 HD13 0.30 0.00 -0.06 -0.04 0.88 1.08 1j1nB1 ASP 244 H 0.20 0.50 0.19 -0.55 8.40 8.74 1j1nB1 ASP 244 HA 0.03 0.08 0.37 -0.75 4.63 4.35 1j1nB1 ASP 244 HB2 0.00 0.20 0.22 -0.04 2.71 3.09 1j1nB1 ASP 244 HB3 0.04 -0.11 0.14 -0.04 2.70 2.73 1j1nB1 LYS 245 H -0.02 0.21 0.22 -0.55 8.42 8.27 1j1nB1 LYS 245 HA -0.15 0.18 0.48 -0.75 4.32 4.08 1j1nB1 LYS 245 HB2 -0.08 0.14 0.19 -0.04 1.87 2.07 1j1nB1 LYS 245 HB3 0.02 -0.07 0.13 -0.04 1.79 1.82 1j1nB1 LYS 245 HG2 0.12 -0.08 -0.10 -0.04 1.46 1.37 1j1nB1 LYS 245 HG3 0.06 0.07 0.11 -0.04 1.46 1.65 1j1nB1 LYS 245 HD2 0.00 0.08 0.05 -0.04 1.69 1.77 1j1nB1 LYS 245 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 1j1nB1 LYS 245 HE2 0.08 -0.06 -0.01 -0.04 2.99 2.96 1j1nB1 LYS 245 HE3 0.08 0.04 0.03 -0.04 2.99 3.09 1j1nB1 GLU 246 H 0.07 0.09 -0.26 -0.55 8.60 7.95 1j1nB1 GLU 246 HA 0.16 0.22 0.73 -0.75 4.29 4.65 1j1nB1 GLU 246 HB2 0.04 0.01 0.05 -0.04 2.09 2.15 1j1nB1 GLU 246 HB3 0.06 -0.06 0.15 -0.04 1.99 2.11 1j1nB1 GLU 246 HG2 0.07 0.07 -0.09 -0.04 2.34 2.36 1j1nB1 GLU 246 HG3 0.05 -0.01 -0.04 -0.04 2.34 2.30 1j1nB1 ILE 247 H 0.14 0.64 -0.57 -0.55 8.25 7.91 1j1nB1 ILE 247 HA -0.03 -0.02 0.33 -0.75 4.18 3.71 1j1nB1 ILE 247 HB 0.07 0.21 0.08 -0.04 1.89 2.21 1j1nB1 ILE 247 HG12 -0.05 -0.06 0.05 -0.04 1.49 1.39 1j1nB1 ILE 247 HG13 0.07 0.01 -0.03 -0.04 1.21 1.22 1j1nB1 ILE 247 HG23 -0.36 0.03 -0.08 -0.04 0.93 0.48 1j1nB1 ILE 247 HD13 -0.43 -0.01 -0.11 -0.04 0.88 0.29 1j1nB1 PHE 248 H 0.19 0.19 -0.30 -0.55 8.34 7.87 1j1nB1 PHE 248 HA 0.11 0.08 0.61 -0.75 4.62 4.67 1j1nB1 PHE 248 HB2 0.08 0.05 0.02 -0.04 3.15 3.26 1j1nB1 PHE 248 HB3 0.12 0.00 0.07 -0.04 3.06 3.21 1j1nB1 PHE 248 HD2 0.10 0.03 -0.00 -0.04 7.28 7.37 1j1nB1 PHE 248 HE2 -0.18 0.02 -0.06 -0.04 7.38 7.11 1j1nB1 PHE 248 HZ -0.29 0.01 -0.07 -0.04 7.32 6.94 1j1nB1 THR 249 H 0.14 0.28 -0.25 -0.55 8.28 7.90 1j1nB1 THR 249 HA 0.11 0.24 1.05 -0.75 4.39 5.04 1j1nB1 THR 249 HB 0.07 0.02 0.02 -0.04 4.32 4.39 1j1nB1 THR 249 HG23 0.13 -0.01 -0.18 -0.04 1.22 1.11 1j1nB1 ARG 250 H 0.04 0.56 0.15 -0.55 8.46 8.66 1j1nB1 ARG 250 HA 0.01 0.05 0.36 -0.75 4.34 4.00 1j1nB1 ARG 250 HB2 -0.00 0.05 0.08 -0.04 1.90 1.99 1j1nB1 ARG 250 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 1j1nB1 ARG 250 HG2 -0.04 -0.05 -0.22 -0.04 1.67 1.32 1j1nB1 ARG 250 HG3 -0.02 0.04 -0.02 -0.04 1.67 1.62 1j1nB1 ARG 250 HD2 -0.09 -0.07 -0.04 -0.04 3.22 2.98 1j1nB1 ARG 250 HD3 -0.07 0.00 -0.04 -0.04 3.22 3.07 1j1nB1 LYS 251 H -0.01 0.13 -0.10 -0.55 8.42 7.88 1j1nB1 LYS 251 HA -0.04 0.20 0.35 -0.75 4.32 4.07 1j1nB1 LYS 251 HB2 -0.01 0.20 -0.00 -0.04 1.87 2.02 1j1nB1 LYS 251 HB3 -0.02 -0.09 0.22 -0.04 1.79 1.86 1j1nB1 LYS 251 HG2 0.04 -0.01 -0.12 -0.04 1.46 1.33 1j1nB1 LYS 251 HG3 0.04 -0.05 -0.80 -0.04 1.46 0.61 1j1nB1 LYS 251 HD2 0.07 0.08 0.02 -0.04 1.69 1.82 1j1nB1 LYS 251 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 1j1nB1 LYS 251 HE2 0.02 -0.04 0.06 -0.04 2.99 2.99 1j1nB1 LYS 251 HE3 0.06 -0.05 0.05 -0.04 2.99 3.01 1j1nB1 ALA 252 H -0.04 0.19 0.22 -0.55 8.40 8.22 1j1nB1 ALA 252 HA -0.03 -0.01 0.43 -0.75 4.34 3.97 1j1nB1 ALA 252 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1j1nB1 LYS 253 H -0.02 0.26 -0.12 -0.55 8.42 7.99 1j1nB1 LYS 253 HA 0.03 0.15 0.94 -0.75 4.32 4.68 1j1nB1 LYS 253 HB2 -0.01 0.10 0.08 -0.04 1.87 2.00 1j1nB1 LYS 253 HB3 0.01 -0.07 0.20 -0.04 1.79 1.88 1j1nB1 LYS 253 HG2 0.04 0.01 -0.03 -0.04 1.46 1.44 1j1nB1 LYS 253 HG3 0.01 0.00 -0.05 -0.04 1.46 1.38 1j1nB1 LYS 253 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 1j1nB1 LYS 253 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 1j1nB1 LYS 253 HE2 0.02 -0.08 0.02 -0.04 2.99 2.91 1j1nB1 LYS 253 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1j1nB1 ALA 254 H -0.06 0.66 -0.27 -0.55 8.40 8.19 1j1nB1 ALA 254 HA -0.11 0.07 0.28 -0.75 4.34 3.83 1j1nB1 ALA 254 HB3 -0.14 -0.01 -0.14 -0.04 1.41 1.09 1j1nB1 ARG 255 H -0.12 0.15 -0.22 -0.55 8.46 7.72 1j1nB1 ARG 255 HA -0.66 0.07 0.38 -0.75 4.34 3.38 1j1nB1 ARG 255 HB2 -0.10 0.02 0.05 -0.04 1.90 1.83 1j1nB1 ARG 255 HB3 -0.85 0.09 -0.05 -0.04 1.80 0.95 1j1nB1 ARG 255 HG2 -0.22 0.04 -0.08 -0.04 1.67 1.37 1j1nB1 ARG 255 HG3 -0.10 -0.10 -0.01 -0.04 1.67 1.41 1j1nB1 ARG 255 HD2 0.06 0.09 -0.06 -0.04 3.22 3.27 1j1nB1 ARG 255 HD3 0.10 -0.08 -0.05 -0.04 3.22 3.16 1j1nB1 GLU 256 H 0.00 0.08 -0.16 -0.55 8.60 7.97 1j1nB1 GLU 256 HA 0.14 0.09 0.37 -0.75 4.29 4.13 1j1nB1 GLU 256 HB2 0.05 0.04 0.12 -0.04 2.09 2.26 1j1nB1 GLU 256 HB3 0.06 0.07 -0.01 -0.04 1.99 2.08 1j1nB1 GLU 256 HG2 0.10 0.05 0.03 -0.04 2.34 2.47 1j1nB1 GLU 256 HG3 0.28 0.06 0.03 -0.04 2.34 2.66 1j1nB1 GLN 257 H -0.06 0.51 -0.22 -0.55 8.47 8.16 1j1nB1 GLN 257 HA -0.02 0.11 0.41 -0.75 4.36 4.10 1j1nB1 GLN 257 HB2 -0.08 -0.02 0.11 -0.04 2.15 2.12 1j1nB1 GLN 257 HB3 -0.04 0.01 -0.07 -0.04 2.02 1.88 1j1nB1 GLN 257 HG2 -0.02 0.01 -0.02 -0.04 2.40 2.34 1j1nB1 GLN 257 HG3 -0.02 0.04 0.01 -0.04 2.39 2.37 1j1nB1 GLN 257 HE21 -0.02 0.05 -0.09 -0.04 6.97 6.88 1j1nB1 GLN 257 HE22 -0.02 -0.05 -0.09 -0.04 7.69 7.49 1j1nB1 MET 258 H -0.19 0.65 0.05 -0.55 8.47 8.44 1j1nB1 MET 258 HA -0.06 0.15 0.51 -0.75 4.52 4.36 1j1nB1 MET 258 HB2 -0.47 0.03 0.06 -0.04 2.15 1.73 1j1nB1 MET 258 HB3 -0.19 -0.03 0.01 -0.04 2.03 1.78 1j1nB1 MET 258 HG2 -0.17 0.08 0.10 -0.04 2.63 2.60 1j1nB1 MET 258 HG3 -0.16 -0.07 -0.02 -0.04 2.56 2.27 1j1nB1 MET 258 HE3 -0.01 0.01 -0.06 -0.04 2.10 1.99 1j1nB1 PHE 259 H -0.25 0.56 0.01 -0.55 8.34 8.11 1j1nB1 PHE 259 HA 0.01 0.11 0.68 -0.75 4.62 4.66 1j1nB1 PHE 259 HB2 -0.42 0.24 0.12 -0.04 3.15 3.05 1j1nB1 PHE 259 HB3 -0.33 0.01 -0.04 -0.04 3.06 2.66 1j1nB1 PHE 259 HD2 -0.41 0.06 -0.06 -0.04 7.28 6.82 1j1nB1 PHE 259 HE2 -0.17 -0.03 -0.34 -0.04 7.38 6.80 1j1nB1 PHE 259 HZ -0.07 -0.02 -0.31 -0.04 7.32 6.89 1j1nB1 GLY 260 H -0.01 0.28 -0.19 -0.55 8.43 7.96 1j1nB1 GLY 260 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 1j1nB1 GLY 260 HA3 0.01 0.19 0.35 -0.51 4.01 4.05 1j1nB1 GLY 261 H 0.02 0.22 -0.46 -0.55 8.43 7.66 1j1nB1 GLY 261 HA2 0.04 0.11 0.58 -0.51 4.01 4.23 1j1nB1 GLY 261 HA3 0.04 0.01 0.29 -0.51 4.01 3.84 1j1nB1 ASN 262 H 0.11 0.25 -0.80 -0.55 8.53 7.54 1j1nB1 ASN 262 HA 0.21 0.03 0.27 -0.75 4.76 4.52 1j1nB1 ASN 262 HB2 0.16 0.05 -0.18 -0.04 2.88 2.87 1j1nB1 ASN 262 HB3 0.19 0.10 0.10 -0.04 2.79 3.13 1j1nB1 ASN 262 HD21 0.35 -0.00 0.02 -0.04 7.03 7.36 1j1nB1 ASN 262 HD22 0.20 0.05 0.05 -0.04 7.74 8.00 1j1nB1 LEU 263 H 0.15 0.54 0.09 -0.55 8.37 8.60 1j1nB1 LEU 263 HA 0.30 0.18 0.88 -0.75 4.35 4.96 1j1nB1 LEU 263 HB2 0.06 -0.10 0.06 -0.04 1.64 1.62 1j1nB1 LEU 263 HB3 0.10 0.01 0.04 -0.04 1.64 1.75 1j1nB1 LEU 263 HG 0.08 0.08 -0.36 -0.04 1.64 1.40 1j1nB1 LEU 263 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1j1nB1 LEU 263 HD23 0.09 0.09 -0.17 -0.04 0.89 0.86 1j1nB1 GLY 264 H 0.09 0.35 0.07 -0.55 8.43 8.39 1j1nB1 GLY 264 HA2 0.13 0.50 0.65 -0.51 4.01 4.78 1j1nB1 GLY 264 HA3 -0.07 -0.15 0.17 -0.51 4.01 3.45 1j1nB1 GLY 265 H 0.26 0.47 0.30 -0.55 8.43 8.92 1j1nB1 GLY 265 HA2 -0.45 0.13 0.98 -0.51 4.01 4.16 1j1nB1 GLY 265 HA3 0.05 0.03 0.33 -0.51 4.01 3.91 1j1nB1 PHE 266 H 0.37 0.26 0.35 -0.55 8.34 8.77 1j1nB1 PHE 266 HA 0.29 0.28 0.97 -0.75 4.62 5.41 1j1nB1 PHE 266 HB2 0.38 0.03 -0.19 -0.04 3.15 3.33 1j1nB1 PHE 266 HB3 0.39 0.06 -0.01 -0.04 3.06 3.46 1j1nB1 PHE 266 HD2 0.41 0.03 -0.05 -0.04 7.28 7.63 1j1nB1 PHE 266 HE2 0.28 -0.03 -0.10 -0.04 7.38 7.49 1j1nB1 PHE 266 HZ 0.18 -0.02 -0.06 -0.04 7.32 7.38 1j1nB1 THR 267 H -0.07 0.60 0.42 -0.55 8.28 8.68 1j1nB1 THR 267 HA -0.22 0.17 0.69 -0.75 4.39 4.28 1j1nB1 THR 267 HB 0.00 0.05 -0.21 -0.04 4.32 4.12 1j1nB1 THR 267 HG23 0.23 -0.02 -0.21 -0.04 1.22 1.18 1j1nB1 HIS 268 H 0.13 0.23 0.16 -0.55 8.41 8.38 1j1nB1 HIS 268 HA -0.14 0.35 0.94 -0.75 4.63 5.03 1j1nB1 HIS 268 HB2 0.08 0.05 -0.03 -0.04 3.26 3.32 1j1nB1 HIS 268 HB3 0.11 -0.08 0.18 -0.04 3.20 3.37 1j1nB1 HIS 268 HD2 -1.39 0.05 -0.56 -0.04 6.97 5.03 1j1nB1 HIS 268 HE1 -0.09 -0.12 -0.09 -0.04 7.75 7.40 1j1nB1 ASP 269 H 0.00 0.57 0.21 -0.55 8.40 8.64 1j1nB1 ASP 269 HA 0.03 0.09 0.68 -0.75 4.63 4.69 1j1nB1 ASP 269 HB2 0.10 -0.01 -0.33 -0.04 2.71 2.43 1j1nB1 ASP 269 HB3 0.04 0.10 -0.10 -0.04 2.70 2.70 1j1nB1 TRP 270 H 0.54 0.10 0.10 -0.55 7.97 8.16 1j1nB1 TRP 270 HA 0.05 0.26 0.37 -0.75 4.62 4.55 1j1nB1 TRP 270 HB2 0.10 -0.07 0.08 -0.04 3.23 3.30 1j1nB1 TRP 270 HB3 0.10 -0.01 -0.01 -0.04 3.23 3.27 1j1nB1 TRP 270 HD1 0.12 -0.05 0.06 -0.04 7.22 7.30 1j1nB1 TRP 270 HE1 0.03 0.03 -0.03 -0.04 10.20 10.19 1j1nB1 TRP 270 HE3 0.11 -0.00 0.00 -0.04 7.59 7.67 1j1nB1 TRP 270 HZ2 0.05 0.03 -0.03 -0.04 7.44 7.45 1j1nB1 TRP 270 HZ3 0.11 0.10 -0.01 -0.04 7.13 7.29 1j1nB1 TRP 270 HH2 0.07 0.03 -0.05 -0.04 7.19 7.20 1j1nB1 PHE 271 H 0.45 0.41 0.18 -0.55 8.34 8.83 1j1nB1 PHE 271 HA 0.23 0.11 0.30 -0.75 4.62 4.51 1j1nB1 PHE 271 HB2 0.08 -0.03 0.11 -0.04 3.15 3.27 1j1nB1 PHE 271 HB3 0.09 0.04 -0.07 -0.04 3.06 3.08 1j1nB1 PHE 271 HD2 0.06 0.13 -0.04 -0.04 7.28 7.39 1j1nB1 PHE 271 HE2 -0.34 0.08 -0.30 -0.04 7.38 6.78 1j1nB1 PHE 271 HZ -1.91 0.05 -0.11 -0.04 7.32 5.31 1j1nB1 ALA 272 H 0.18 0.10 -0.07 -0.55 8.40 8.07 1j1nB1 ALA 272 HA -0.09 0.09 0.40 -0.75 4.34 3.99 1j1nB1 ALA 272 HB3 -0.77 0.02 0.04 -0.04 1.41 0.66 1j1nB1 SER 273 H 0.20 0.04 -0.11 -0.55 8.46 8.04 1j1nB1 SER 273 HA 0.37 0.14 0.45 -0.75 4.49 4.69 1j1nB1 SER 273 HB2 0.20 0.05 0.04 -0.04 3.95 4.20 1j1nB1 SER 273 HB3 0.36 -0.04 0.08 -0.04 3.93 4.29 1j1nB1 THR 274 H 0.06 0.41 -0.24 -0.55 8.28 7.96 1j1nB1 THR 274 HA 0.28 0.02 0.35 -0.75 4.39 4.28 1j1nB1 THR 274 HB -0.87 0.13 -0.08 -0.04 4.32 3.46 1j1nB1 THR 274 HG23 -0.37 -0.01 -0.16 -0.04 1.22 0.63 1j1nB1 MET 275 H -0.06 0.43 -0.29 -0.55 8.47 8.01 1j1nB1 MET 275 HA 0.00 0.09 0.49 -0.75 4.52 4.34 1j1nB1 MET 275 HB2 0.05 0.15 0.17 -0.04 2.15 2.49 1j1nB1 MET 275 HB3 0.08 -0.10 0.13 -0.04 2.03 2.10 1j1nB1 MET 275 HG2 -0.06 0.05 -0.01 -0.04 2.63 2.57 1j1nB1 MET 275 HG3 0.24 -0.12 0.00 -0.04 2.56 2.64 1j1nB1 MET 275 HE3 0.16 0.01 -0.10 -0.04 2.10 2.13 1j1nB1 THR 276 H 0.05 0.34 -0.43 -0.55 8.28 7.69 1j1nB1 THR 276 HA -0.00 0.08 0.51 -0.75 4.39 4.22 1j1nB1 THR 276 HB -0.15 0.07 0.06 -0.04 4.32 4.27 1j1nB1 THR 276 HG23 0.17 0.02 0.13 -0.04 1.22 1.50 1j1nB1 PHE 277 H 0.14 0.33 -0.37 -0.55 8.34 7.89 1j1nB1 PHE 277 HA -0.11 0.09 0.43 -0.75 4.62 4.27 1j1nB1 PHE 277 HB2 -0.06 0.15 0.04 -0.04 3.15 3.23 1j1nB1 PHE 277 HB3 -0.36 0.01 -0.03 -0.04 3.06 2.65 1j1nB1 PHE 277 HD2 -0.07 0.14 0.02 -0.04 7.28 7.33 1j1nB1 PHE 277 HE2 0.03 -0.05 -0.12 -0.04 7.38 7.20 1j1nB1 PHE 277 HZ 0.03 -0.09 -0.06 -0.04 7.32 7.16 1j1nB1 ASN 278 H 0.10 0.31 -0.41 -0.55 8.53 7.99 1j1nB1 ASN 278 HA 0.27 0.13 0.37 -0.75 4.76 4.77 1j1nB1 ASN 278 HB2 0.08 0.08 0.16 -0.04 2.88 3.16 1j1nB1 ASN 278 HB3 0.09 0.05 0.05 -0.04 2.79 2.94 1j1nB1 ASN 278 HD21 0.08 0.31 0.17 -0.04 7.03 7.55 1j1nB1 ASN 278 HD22 0.08 -0.04 0.12 -0.04 7.74 7.86 1j1nB1 GLU 279 H 0.01 0.19 -0.11 -0.55 8.60 8.15 1j1nB1 GLU 279 HA 0.01 0.12 0.64 -0.75 4.29 4.30 1j1nB1 GLU 279 HB2 0.01 -0.06 0.10 -0.04 2.09 2.09 1j1nB1 GLU 279 HB3 -0.03 0.11 0.10 -0.04 1.99 2.13 1j1nB1 GLU 279 HG2 -0.01 0.02 0.02 -0.04 2.34 2.32 1j1nB1 GLU 279 HG3 -0.03 0.06 -0.11 -0.04 2.34 2.22 1j1nB1 GLY 280 H -0.09 0.38 -0.06 -0.55 8.43 8.12 1j1nB1 GLY 280 HA2 -0.09 0.05 0.43 -0.51 4.01 3.88 1j1nB1 GLY 280 HA3 -0.16 0.07 0.35 -0.51 4.01 3.76 1j1nB1 LEU 281 H -0.11 0.52 -0.28 -0.55 8.37 7.95 1j1nB1 LEU 281 HA -0.08 0.10 0.84 -0.75 4.35 4.45 1j1nB1 LEU 281 HB2 -0.55 0.14 0.01 -0.04 1.64 1.21 1j1nB1 LEU 281 HB3 -0.28 -0.02 0.12 -0.04 1.64 1.42 1j1nB1 LEU 281 HG -0.13 -0.04 -0.06 -0.04 1.64 1.36 1j1nB1 LEU 281 HD13 -0.93 0.02 -0.23 -0.04 0.93 -0.25 1j1nB1 LEU 281 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.74 1j1nB1 ALA 282 H -0.02 0.27 -0.48 -0.55 8.40 7.62 1j1nB1 ALA 282 HA 0.05 0.08 0.32 -0.75 4.34 4.04 1j1nB1 ALA 282 HB3 0.02 0.03 0.13 -0.04 1.41 1.54 1j1nB1 LYS 283 H -0.01 0.08 -0.40 -0.55 8.42 7.54 1j1nB1 LYS 283 HA 0.01 0.14 0.64 -0.75 4.32 4.35 1j1nB1 LYS 283 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.83 1j1nB1 LYS 283 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 1j1nB1 LYS 283 HG2 0.00 0.04 -0.23 -0.04 1.46 1.24 1j1nB1 LYS 283 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1j1nB1 LYS 283 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1j1nB1 LYS 283 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1j1nB1 LYS 283 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1j1nB1 LYS 283 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1j1nB1 THR 284 H -0.01 0.03 -0.04 -0.55 8.28 7.72 1j1nB1 THR 284 HA 0.01 0.06 0.48 -0.75 4.39 4.18 1j1nB1 THR 284 HB 0.00 0.07 0.08 -0.04 4.32 4.43 1j1nB1 THR 284 HG23 -0.01 -0.03 0.06 -0.04 1.22 1.20 1j1nB1 VAL 285 H 0.01 0.59 -0.21 -0.55 8.24 8.09 1j1nB1 VAL 285 HA 0.07 0.23 0.91 -0.75 4.13 4.59 1j1nB1 VAL 285 HB 0.05 -0.08 0.16 -0.04 2.12 2.21 1j1nB1 VAL 285 HG13 0.23 -0.01 -0.05 -0.04 0.97 1.10 1j1nB1 VAL 285 HG23 0.00 0.01 -0.10 -0.04 0.95 0.83 1j1nB1 PRO 286 HA 0.06 0.09 0.46 -0.51 4.44 4.54 1j1nB1 PRO 286 HB2 0.06 -0.01 0.10 -0.04 2.28 2.39 1j1nB1 PRO 286 HB3 0.05 -0.04 0.09 -0.04 2.02 2.08 1j1nB1 PRO 286 HG2 0.04 -0.03 0.06 -0.04 2.03 2.07 1j1nB1 PRO 286 HG3 0.04 0.13 0.06 -0.04 2.03 2.22 1j1nB1 PRO 286 HD2 0.06 0.07 0.11 -0.04 3.68 3.88 1j1nB1 PRO 286 HD3 0.05 0.28 -0.45 -0.04 3.65 3.49 1j1nB1 GLY 287 H 0.07 0.16 0.22 -0.55 8.43 8.33 1j1nB1 GLY 287 HA2 0.05 -0.05 0.35 -0.51 4.01 3.85 1j1nB1 GLY 287 HA3 0.06 0.13 0.56 -0.51 4.01 4.25 1j1nB1 PHE 288 H 0.18 0.64 -0.29 -0.55 8.34 8.31 1j1nB1 PHE 288 HA -0.12 -0.09 0.29 -0.75 4.62 3.94 1j1nB1 PHE 288 HB2 -0.05 0.18 0.07 -0.04 3.15 3.31 1j1nB1 PHE 288 HB3 -0.04 0.00 0.00 -0.04 3.06 2.99 1j1nB1 PHE 288 HD2 -0.12 0.04 -0.23 -0.04 7.28 6.93 1j1nB1 PHE 288 HE2 -0.25 -0.05 -0.14 -0.04 7.38 6.90 1j1nB1 PHE 288 HZ -1.21 -0.08 -0.14 -0.04 7.32 5.85 1j1nB1 LYS 289 H -0.68 0.05 0.13 -0.55 8.42 7.35 1j1nB1 LYS 289 HA -0.06 0.11 0.71 -0.75 4.32 4.33 1j1nB1 LYS 289 HB2 -0.03 0.24 -0.16 -0.04 1.87 1.87 1j1nB1 LYS 289 HB3 -0.11 -0.19 0.16 -0.04 1.79 1.61 1j1nB1 LYS 289 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.34 1j1nB1 LYS 289 HG3 -0.03 -0.03 -0.33 -0.04 1.46 1.03 1j1nB1 LYS 289 HD2 0.03 -0.00 0.10 -0.04 1.69 1.78 1j1nB1 LYS 289 HD3 0.03 0.05 0.03 -0.04 1.68 1.74 1j1nB1 LYS 289 HE2 0.05 0.06 -0.02 -0.04 2.99 3.04 1j1nB1 LYS 289 HE3 0.05 -0.05 0.02 -0.04 2.99 2.96 1j1nB1 LEU 290 H -0.10 0.17 0.09 -0.55 8.37 7.98 1j1nB1 LEU 290 HA -0.21 0.25 0.79 -0.75 4.35 4.42 1j1nB1 LEU 290 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.57 1j1nB1 LEU 290 HB3 0.04 -0.01 -0.16 -0.04 1.64 1.47 1j1nB1 LEU 290 HG -0.68 -0.01 -0.19 -0.04 1.64 0.71 1j1nB1 LEU 290 HD13 -0.52 -0.00 -0.15 -0.04 0.93 0.22 1j1nB1 LEU 290 HD23 -0.42 0.01 -0.41 -0.04 0.89 0.03 1j1nB1 ILE 291 H 0.08 0.55 0.37 -0.55 8.25 8.69 1j1nB1 ILE 291 HA 0.14 0.19 0.94 -0.75 4.18 4.70 1j1nB1 ILE 291 HB 0.09 0.12 0.05 -0.04 1.89 2.11 1j1nB1 ILE 291 HG12 0.06 0.05 0.10 -0.04 1.49 1.66 1j1nB1 ILE 291 HG13 0.09 -0.06 -0.11 -0.04 1.21 1.09 1j1nB1 ILE 291 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1j1nB1 ILE 291 HD13 0.06 0.01 -0.05 -0.04 0.88 0.85 1j1nB1 PRO 292 HA -0.59 0.29 0.78 -0.51 4.44 4.41 1j1nB1 PRO 292 HB2 0.02 0.03 0.01 -0.04 2.28 2.29 1j1nB1 PRO 292 HB3 -0.12 -0.05 0.04 -0.04 2.02 1.85 1j1nB1 PRO 292 HG2 0.15 0.05 0.09 -0.04 2.03 2.28 1j1nB1 PRO 292 HG3 0.23 0.02 0.09 -0.04 2.03 2.33 1j1nB1 PRO 292 HD2 0.14 0.10 0.23 -0.04 3.68 4.11 1j1nB1 PRO 292 HD3 0.26 0.09 0.08 -0.04 3.65 4.04 1j1nB1 ILE 293 H -0.01 0.60 0.30 -0.55 8.25 8.58 1j1nB1 ILE 293 HA 0.13 0.15 0.88 -0.75 4.18 4.59 1j1nB1 ILE 293 HB 0.08 0.11 -0.01 -0.04 1.89 2.02 1j1nB1 ILE 293 HG12 0.22 -0.04 -0.16 -0.04 1.49 1.46 1j1nB1 ILE 293 HG13 0.23 0.01 -0.20 -0.04 1.21 1.20 1j1nB1 ILE 293 HG23 0.09 -0.00 -0.24 -0.04 0.93 0.73 1j1nB1 ILE 293 HD13 0.16 0.01 -0.11 -0.04 0.88 0.90 1j1nB1 ALA 294 H 0.11 0.10 0.06 -0.55 8.40 8.12 1j1nB1 ALA 294 HA -0.14 0.02 0.38 -0.75 4.34 3.84 1j1nB1 ALA 294 HB3 -0.16 0.01 0.02 -0.04 1.41 1.24 1j1nB1 PRO 295 HA -0.18 0.06 0.37 -0.51 4.44 4.18 1j1nB1 PRO 295 HB2 -0.22 -0.15 -0.08 -0.04 2.28 1.78 1j1nB1 PRO 295 HB3 -0.09 0.14 0.04 -0.04 2.02 2.07 1j1nB1 PRO 295 HG2 -0.13 -0.01 -0.37 -0.04 2.03 1.47 1j1nB1 PRO 295 HG3 0.33 -0.04 0.01 -0.04 2.03 2.29 1j1nB1 PRO 295 HD2 -1.31 0.09 0.05 -0.04 3.68 2.47 1j1nB1 PRO 295 HD3 -0.84 0.07 0.17 -0.04 3.65 3.00 1j1nB1 PRO 296 HA -0.12 0.16 0.14 -0.51 4.44 4.11 1j1nB1 PRO 296 HB2 -0.27 -0.08 -0.26 -0.04 2.28 1.63 1j1nB1 PRO 296 HB3 -0.21 -0.10 -0.47 -0.04 2.02 1.20 1j1nB1 PRO 296 HG2 -0.33 -0.06 -0.07 -0.04 2.03 1.53 1j1nB1 PRO 296 HG3 -0.14 0.31 -0.07 -0.04 2.03 2.08 1j1nB1 PRO 296 HD2 -0.04 -0.02 0.10 -0.04 3.68 3.68 1j1nB1 PRO 296 HD3 -0.09 0.23 0.10 -0.04 3.65 3.85 1j1nB1 THR 297 H -0.12 0.58 0.26 -0.55 8.28 8.45 1j1nB1 THR 297 HA -0.16 0.07 0.17 -0.75 4.39 3.72 1j1nB1 THR 297 HB -0.12 -0.17 0.20 -0.04 4.32 4.19 1j1nB1 THR 297 HG23 -0.13 0.05 -0.24 -0.04 1.22 0.85 1j1nB1 ASN 298 H -0.29 0.71 0.33 -0.55 8.53 8.73 1j1nB1 ASN 298 HA -0.28 0.15 0.66 -0.75 4.76 4.53 1j1nB1 ASN 298 HB2 -0.49 -0.11 -0.01 -0.04 2.88 2.23 1j1nB1 ASN 298 HB3 -0.46 0.13 0.23 -0.04 2.79 2.65 1j1nB1 ASN 298 HD21 -1.74 -0.02 -0.03 -0.04 7.03 5.19 1j1nB1 ASN 298 HD22 -1.33 0.23 0.09 -0.04 7.74 6.68 1j1nB1 SER 299 H -0.43 0.58 0.28 -0.55 8.46 8.34 1j1nB1 SER 299 HA -0.18 0.06 0.45 -0.75 4.49 4.07 1j1nB1 SER 299 HB2 -0.05 0.01 0.14 -0.04 3.95 4.01 1j1nB1 SER 299 HB3 -0.20 0.04 0.22 -0.04 3.93 3.95 1j1nB1 LYS 300 H -0.31 0.00 -0.53 -0.55 8.42 7.03 1j1nB1 LYS 300 HA -0.13 0.23 0.76 -0.75 4.32 4.43 1j1nB1 LYS 300 HB2 -0.35 -0.04 -0.03 -0.04 1.87 1.41 1j1nB1 LYS 300 HB3 -0.15 0.04 0.11 -0.04 1.79 1.75 1j1nB1 LYS 300 HG2 -0.23 -0.10 -0.31 -0.04 1.46 0.78 1j1nB1 LYS 300 HG3 -0.16 0.06 -0.03 -0.04 1.46 1.29 1j1nB1 LYS 300 HD2 -0.07 -0.00 -0.05 -0.04 1.69 1.53 1j1nB1 LYS 300 HD3 -0.09 0.10 -0.39 -0.04 1.68 1.26 1j1nB1 LYS 300 HE2 -0.04 0.09 -0.17 -0.04 2.99 2.82 1j1nB1 LYS 300 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 1j1nB1 GLY 301 H -0.20 0.48 -0.34 -0.55 8.43 7.82 1j1nB1 GLY 301 HA2 -0.13 0.04 0.23 -0.51 4.01 3.65 1j1nB1 GLY 301 HA3 -0.10 0.09 0.41 -0.51 4.01 3.91 1j1nB1 GLN 302 H -0.33 -0.02 -0.14 -0.55 8.47 7.43 1j1nB1 GLN 302 HA -0.09 0.27 0.97 -0.75 4.36 4.77 1j1nB1 GLN 302 HB2 -0.80 -0.05 -0.16 -0.04 2.15 1.09 1j1nB1 GLN 302 HB3 0.01 0.10 -0.04 -0.04 2.02 2.05 1j1nB1 GLN 302 HG2 -0.08 0.12 -0.26 -0.04 2.40 2.14 1j1nB1 GLN 302 HG3 -0.32 -0.15 -0.44 -0.04 2.39 1.44 1j1nB1 GLN 302 HE21 0.42 -0.03 -0.05 -0.04 6.97 7.27 1j1nB1 GLN 302 HE22 0.21 0.05 -0.06 -0.04 7.69 7.85 1j1nB1 ARG 303 H 0.01 0.26 0.11 -0.55 8.46 8.29 1j1nB1 ARG 303 HA -0.16 0.16 0.62 -0.75 4.34 4.21 1j1nB1 ARG 303 HB2 -0.04 0.01 0.17 -0.04 1.90 2.00 1j1nB1 ARG 303 HB3 -0.53 0.02 -0.02 -0.04 1.80 1.23 1j1nB1 ARG 303 HG2 -0.19 0.23 -0.09 -0.04 1.67 1.57 1j1nB1 ARG 303 HG3 -0.09 -0.11 -0.07 -0.04 1.67 1.37 1j1nB1 ARG 303 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 1j1nB1 ARG 303 HD3 -0.44 -0.01 -0.06 -0.04 3.22 2.67 1j1nB1 TRP 304 H -0.00 0.21 0.03 -0.55 7.97 7.65 1j1nB1 TRP 304 HA -0.04 0.35 1.03 -0.75 4.62 5.21 1j1nB1 TRP 304 HB2 -0.20 0.01 0.02 -0.04 3.23 3.02 1j1nB1 TRP 304 HB3 -0.10 -0.09 -0.17 -0.04 3.23 2.83 1j1nB1 TRP 304 HD1 -0.03 0.20 -0.45 -0.04 7.22 6.90 1j1nB1 TRP 304 HE1 -0.02 0.03 -0.11 -0.04 10.20 10.06 1j1nB1 TRP 304 HE3 -0.13 -0.06 -0.06 -0.04 7.59 7.30 1j1nB1 TRP 304 HZ2 -0.02 0.02 -0.08 -0.04 7.44 7.32 1j1nB1 TRP 304 HZ3 -0.06 -0.01 -0.81 -0.04 7.13 6.20 1j1nB1 TRP 304 HH2 -0.03 0.08 -0.23 -0.04 7.19 6.97 1j1nB1 GLU 305 H 0.13 0.68 0.10 -0.55 8.60 8.96 1j1nB1 GLU 305 HA 0.25 0.06 0.78 -0.75 4.29 4.63 1j1nB1 GLU 305 HB2 0.28 0.01 -0.07 -0.04 2.09 2.27 1j1nB1 GLU 305 HB3 0.22 0.05 -0.25 -0.04 1.99 1.97 1j1nB1 GLU 305 HG2 0.52 -0.00 0.01 -0.04 2.34 2.83 1j1nB1 GLU 305 HG3 0.20 0.19 -0.09 -0.04 2.34 2.60 1j1nB1 GLU 306 H 0.07 0.13 -0.03 -0.55 8.60 8.23 1j1nB1 GLU 306 HA -0.14 0.16 0.50 -0.75 4.29 4.06 1j1nB1 GLU 306 HB2 -0.06 0.01 0.05 -0.04 2.09 2.05 1j1nB1 GLU 306 HB3 0.04 -0.06 0.02 -0.04 1.99 1.95 1j1nB1 GLU 306 HG2 -0.04 0.03 -0.12 -0.04 2.34 2.17 1j1nB1 GLU 306 HG3 -0.20 0.08 0.09 -0.04 2.34 2.27 1j1nB1 ASP 307 H 0.09 -0.02 -0.18 -0.55 8.40 7.75 1j1nB1 ASP 307 HA -0.04 0.12 0.40 -0.75 4.63 4.35 1j1nB1 ASP 307 HB2 0.02 -0.01 -0.01 -0.04 2.71 2.67 1j1nB1 ASP 307 HB3 -0.12 -0.01 -0.03 -0.04 2.70 2.50 1j1nB1 SER 308 H -0.09 0.21 0.15 -0.55 8.46 8.18 1j1nB1 SER 308 HA -0.05 0.00 0.52 -0.75 4.49 4.21 1j1nB1 SER 308 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 1j1nB1 SER 308 HB3 -0.01 0.26 -0.27 -0.04 3.93 3.86 1j1nB1 ARG 309 H -0.02 0.59 -0.03 -0.55 8.46 8.46 1j1nB1 ARG 309 HA 0.07 -0.06 0.39 -0.75 4.34 4.00 1j1nB1 ARG 309 HB2 0.06 -0.00 -0.59 -0.04 1.90 1.33 1j1nB1 ARG 309 HB3 0.04 0.17 -0.34 -0.04 1.80 1.63 1j1nB1 ARG 309 HG2 0.11 -0.02 -0.51 -0.04 1.67 1.21 1j1nB1 ARG 309 HG3 0.11 0.15 -0.32 -0.04 1.67 1.58 1j1nB1 ARG 309 HD2 0.29 -0.04 -0.24 -0.04 3.22 3.19 1j1nB1 ARG 309 HD3 0.44 -0.08 -0.13 -0.04 3.22 3.41 1j1nB1 GLN 310 H 0.07 0.03 0.06 -0.55 8.47 8.08 1j1nB1 GLN 310 HA 0.03 0.10 0.45 -0.75 4.36 4.18 1j1nB1 GLN 310 HB2 -0.01 -0.03 -0.17 -0.04 2.15 1.90 1j1nB1 GLN 310 HB3 0.02 0.12 -0.01 -0.04 2.02 2.11 1j1nB1 GLN 310 HG2 0.03 -0.04 0.00 -0.04 2.40 2.35 1j1nB1 GLN 310 HG3 0.06 -0.02 0.06 -0.04 2.39 2.44 1j1nB1 GLN 310 HE21 0.07 -0.03 -0.07 -0.04 6.97 6.91 1j1nB1 GLN 310 HE22 0.07 0.02 -0.11 -0.04 7.69 7.62 1j1nB1 LYS 311 H 0.02 0.14 0.14 -0.55 8.42 8.17 1j1nB1 LYS 311 HA 0.06 0.13 0.46 -0.75 4.32 4.21 1j1nB1 LYS 311 HB2 0.03 -0.00 0.08 -0.04 1.87 1.94 1j1nB1 LYS 311 HB3 0.06 -0.00 0.03 -0.04 1.79 1.84 1j1nB1 LYS 311 HG2 0.05 0.04 0.04 -0.04 1.46 1.56 1j1nB1 LYS 311 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 1j1nB1 LYS 311 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1j1nB1 LYS 311 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1j1nB1 LYS 311 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1j1nB1 LYS 311 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1j1nB1 VAL 312 H 0.01 0.09 -0.16 -0.55 8.24 7.63 1j1nB1 VAL 312 HA -0.05 0.15 0.61 -0.75 4.13 4.09 1j1nB1 VAL 312 HB 0.07 0.08 -0.16 -0.04 2.12 2.06 1j1nB1 VAL 312 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.86 1j1nB1 VAL 312 HG23 0.06 0.05 -0.08 -0.04 0.95 0.95 1j1nB1 ARG 313 H -0.16 0.58 0.28 -0.55 8.46 8.60 1j1nB1 ARG 313 HA 0.02 0.13 0.81 -0.75 4.34 4.54 1j1nB1 ARG 313 HB2 -0.40 0.15 0.14 -0.04 1.90 1.74 1j1nB1 ARG 313 HB3 0.04 -0.12 0.05 -0.04 1.80 1.72 1j1nB1 ARG 313 HG2 0.01 -0.00 0.04 -0.04 1.67 1.68 1j1nB1 ARG 313 HG3 -0.18 0.02 -0.05 -0.04 1.67 1.42 1j1nB1 ARG 313 HD2 0.12 -0.02 -0.02 -0.04 3.22 3.27 1j1nB1 ARG 313 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.14 1j1nB1 PRO 314 HA 0.20 0.25 0.52 -0.51 4.44 4.90 1j1nB1 PRO 314 HB2 0.07 -0.20 0.25 -0.04 2.28 2.36 1j1nB1 PRO 314 HB3 0.12 0.15 0.12 -0.04 2.02 2.37 1j1nB1 PRO 314 HG2 0.10 -0.13 0.08 -0.04 2.03 2.05 1j1nB1 PRO 314 HG3 0.11 0.07 0.10 -0.04 2.03 2.28 1j1nB1 PRO 314 HD2 0.09 0.07 0.20 -0.04 3.68 3.99 1j1nB1 PRO 314 HD3 0.09 0.21 0.20 -0.04 3.65 4.12 1j1nB1 ASP 315 H 0.22 0.52 -0.65 -0.55 8.40 7.95 1j1nB1 ASP 315 HA 0.12 0.08 1.01 -0.75 4.63 5.08 1j1nB1 ASP 315 HB2 0.32 0.06 -0.07 -0.04 2.71 2.98 1j1nB1 ASP 315 HB3 0.15 0.17 0.10 -0.04 2.70 3.07 1j1nB1 GLY 316 H 0.20 0.54 0.31 -0.55 8.43 8.94 1j1nB1 GLY 316 HA2 -0.04 0.04 -0.15 -0.51 4.01 3.35 1j1nB1 GLY 316 HA3 0.36 0.26 0.68 -0.51 4.01 4.81 1j1nB1 TRP 317 H 0.24 0.52 0.30 -0.55 7.97 8.48 1j1nB1 TRP 317 HA 0.05 0.28 1.01 -0.75 4.62 5.21 1j1nB1 TRP 317 HB2 0.00 0.06 0.02 -0.04 3.23 3.26 1j1nB1 TRP 317 HB3 0.01 -0.07 -0.02 -0.04 3.23 3.11 1j1nB1 TRP 317 HD1 -0.66 -0.00 0.20 -0.04 7.22 6.71 1j1nB1 TRP 317 HE1 -0.82 0.14 0.06 -0.04 10.20 9.54 1j1nB1 TRP 317 HE3 -0.04 -0.03 -0.17 -0.04 7.59 7.31 1j1nB1 TRP 317 HZ2 -0.35 0.15 -0.02 -0.04 7.44 7.18 1j1nB1 TRP 317 HZ3 -0.21 -0.02 -0.13 -0.04 7.13 6.72 1j1nB1 TRP 317 HH2 -0.20 0.05 -0.10 -0.04 7.19 6.90 1j1nB1 ALA 318 H 0.08 0.59 0.40 -0.55 8.40 8.92 1j1nB1 ALA 318 HA 0.06 0.14 0.97 -0.75 4.34 4.76 1j1nB1 ALA 318 HB3 -0.76 0.01 0.04 -0.04 1.41 0.66 1j1nB1 ILE 319 H 0.16 0.28 0.18 -0.55 8.25 8.33 1j1nB1 ILE 319 HA 0.09 0.21 0.98 -0.75 4.18 4.70 1j1nB1 ILE 319 HB 0.08 0.01 0.15 -0.04 1.89 2.09 1j1nB1 ILE 319 HG12 -0.30 0.02 -0.12 -0.04 1.49 1.05 1j1nB1 ILE 319 HG13 0.09 -0.07 -0.11 -0.04 1.21 1.08 1j1nB1 ILE 319 HG23 -0.03 0.06 -0.01 -0.04 0.93 0.90 1j1nB1 ILE 319 HD13 -0.24 -0.01 -0.07 -0.04 0.88 0.52 1j1nB1 THR 320 H 0.14 0.45 0.19 -0.55 8.28 8.52 1j1nB1 THR 320 HA 0.25 0.22 0.73 -0.75 4.39 4.84 1j1nB1 THR 320 HB -0.02 0.02 0.17 -0.04 4.32 4.44 1j1nB1 THR 320 HG23 0.19 -0.00 -0.26 -0.04 1.22 1.10 1j1nB1 VAL 321 H -0.01 0.54 0.18 -0.55 8.24 8.40 1j1nB1 VAL 321 HA 0.04 0.07 0.37 -0.75 4.13 3.86 1j1nB1 VAL 321 HB 0.01 -0.02 0.06 -0.04 2.12 2.12 1j1nB1 VAL 321 HG13 0.03 0.05 -0.34 -0.04 0.97 0.67 1j1nB1 VAL 321 HG23 -0.04 0.04 0.02 -0.04 0.95 0.93 1j1nB1 LYS 322 H -0.01 0.05 -0.35 -0.55 8.42 7.55 1j1nB1 LYS 322 HA -0.02 0.16 0.58 -0.75 4.32 4.29 1j1nB1 LYS 322 HB2 -0.03 0.14 -0.07 -0.04 1.87 1.87 1j1nB1 LYS 322 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 1j1nB1 LYS 322 HG2 -0.04 -0.06 -0.01 -0.04 1.46 1.31 1j1nB1 LYS 322 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.36 1j1nB1 LYS 322 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1j1nB1 LYS 322 HD3 -0.02 0.06 -0.23 -0.04 1.68 1.45 1j1nB1 LYS 322 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.87 1j1nB1 LYS 322 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1j1nB1 ASN 323 H -0.01 0.36 -0.39 -0.55 8.53 7.95 1j1nB1 ASN 323 HA -0.05 -0.03 0.50 -0.75 4.76 4.43 1j1nB1 ASN 323 HB2 -0.03 0.12 0.25 -0.04 2.88 3.19 1j1nB1 ASN 323 HB3 -0.03 0.10 0.14 -0.04 2.79 2.95 1j1nB1 ASN 323 HD21 -0.19 -0.05 -0.09 -0.04 7.03 6.66 1j1nB1 ASN 323 HD22 -0.10 0.37 0.06 -0.04 7.74 8.03 1j1nB1 LYS 324 H -0.06 0.16 0.21 -0.55 8.42 8.18 1j1nB1 LYS 324 HA -0.04 0.19 0.54 -0.75 4.32 4.26 1j1nB1 LYS 324 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.85 1j1nB1 LYS 324 HB3 -0.04 -0.02 0.16 -0.04 1.79 1.85 1j1nB1 LYS 324 HG2 -0.03 0.03 -0.00 -0.04 1.46 1.42 1j1nB1 LYS 324 HG3 -0.04 0.17 0.08 -0.04 1.46 1.64 1j1nB1 LYS 324 HD2 -0.04 -0.03 0.05 -0.04 1.69 1.64 1j1nB1 LYS 324 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.62 1j1nB1 LYS 324 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 1j1nB1 LYS 324 HE3 -0.03 0.06 0.04 -0.04 2.99 3.02 1j1nB1 ASN 325 H -0.09 0.03 -0.43 -0.55 8.53 7.50 1j1nB1 ASN 325 HA -0.09 0.24 0.89 -0.75 4.76 5.04 1j1nB1 ASN 325 HB2 -0.13 0.00 0.07 -0.04 2.88 2.79 1j1nB1 ASN 325 HB3 -0.12 -0.11 0.14 -0.04 2.79 2.65 1j1nB1 ASN 325 HD21 -0.07 0.07 -0.09 -0.04 7.03 6.89 1j1nB1 ASN 325 HD22 -0.09 -0.07 -0.10 -0.04 7.74 7.44 1j1nB1 PRO 326 HA -0.13 0.06 0.41 -0.51 4.44 4.27 1j1nB1 PRO 326 HB2 -0.04 0.01 -0.04 -0.04 2.28 2.17 1j1nB1 PRO 326 HB3 -0.04 0.14 0.05 -0.04 2.02 2.14 1j1nB1 PRO 326 HG2 -0.06 -0.09 0.05 -0.04 2.03 1.89 1j1nB1 PRO 326 HG3 -0.03 0.13 0.01 -0.04 2.03 2.10 1j1nB1 PRO 326 HD2 -0.07 0.25 -0.20 -0.04 3.68 3.62 1j1nB1 PRO 326 HD3 -0.05 0.42 -0.18 -0.04 3.65 3.79 1j1nB1 VAL 327 H -0.15 0.18 -0.16 -0.55 8.24 7.57 1j1nB1 VAL 327 HA -0.26 0.10 0.43 -0.75 4.13 3.64 1j1nB1 VAL 327 HB -0.27 -0.02 0.08 -0.04 2.12 1.87 1j1nB1 VAL 327 HG13 -0.90 0.03 -0.11 -0.04 0.97 -0.04 1j1nB1 VAL 327 HG23 -0.29 0.01 0.02 -0.04 0.95 0.65 1j1nB1 GLU 328 H -0.16 0.09 -0.17 -0.55 8.60 7.82 1j1nB1 GLU 328 HA -0.10 0.16 0.39 -0.75 4.29 3.98 1j1nB1 GLU 328 HB2 -0.14 0.02 0.06 -0.04 2.09 1.99 1j1nB1 GLU 328 HB3 -0.11 0.03 -0.05 -0.04 1.99 1.81 1j1nB1 GLU 328 HG2 -0.09 0.03 -0.02 -0.04 2.34 2.22 1j1nB1 GLU 328 HG3 -0.09 0.12 -0.00 -0.04 2.34 2.33 1j1nB1 THR 329 H -0.19 0.42 -0.31 -0.55 8.28 7.64 1j1nB1 THR 329 HA -0.27 0.04 0.37 -0.75 4.39 3.78 1j1nB1 THR 329 HB -0.34 0.08 0.08 -0.04 4.32 4.10 1j1nB1 THR 329 HG23 -0.83 -0.01 -0.14 -0.04 1.22 0.20 1j1nB1 ILE 330 H -0.20 0.61 -0.10 -0.55 8.25 8.01 1j1nB1 ILE 330 HA -0.24 -0.01 0.39 -0.75 4.18 3.57 1j1nB1 ILE 330 HB -0.06 0.06 0.07 -0.04 1.89 1.91 1j1nB1 ILE 330 HG12 0.09 -0.06 -0.33 -0.04 1.49 1.15 1j1nB1 ILE 330 HG13 0.10 -0.03 -0.13 -0.04 1.21 1.11 1j1nB1 ILE 330 HG23 0.04 0.08 -0.10 -0.04 0.93 0.92 1j1nB1 ILE 330 HD13 0.13 -0.01 -0.05 -0.04 0.88 0.91 1j1nB1 LYS 331 H -0.03 0.44 -0.31 -0.55 8.42 7.97 1j1nB1 LYS 331 HA 0.14 0.08 0.49 -0.75 4.32 4.27 1j1nB1 LYS 331 HB2 0.03 0.09 0.17 -0.04 1.87 2.12 1j1nB1 LYS 331 HB3 0.11 0.00 0.07 -0.04 1.79 1.93 1j1nB1 LYS 331 HG2 0.13 0.15 0.13 -0.04 1.46 1.82 1j1nB1 LYS 331 HG3 -0.02 0.10 0.09 -0.04 1.46 1.58 1j1nB1 LYS 331 HD2 -0.05 -0.06 -0.03 -0.04 1.69 1.51 1j1nB1 LYS 331 HD3 0.06 0.05 0.08 -0.04 1.68 1.83 1j1nB1 LYS 331 HE2 0.19 0.04 0.07 -0.04 2.99 3.25 1j1nB1 LYS 331 HE3 -0.21 -0.09 -0.01 -0.04 2.99 2.65 1j1nB1 PHE 332 H 0.13 0.42 -0.24 -0.55 8.34 8.10 1j1nB1 PHE 332 HA 0.12 0.06 0.46 -0.75 4.62 4.50 1j1nB1 PHE 332 HB2 -0.06 0.04 0.08 -0.04 3.15 3.17 1j1nB1 PHE 332 HB3 -0.14 0.13 0.17 -0.04 3.06 3.18 1j1nB1 PHE 332 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.16 1j1nB1 PHE 332 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.17 1j1nB1 PHE 332 HZ 0.40 -0.04 -0.11 -0.04 7.32 7.53 1j1nB1 PHE 333 H 0.20 0.56 -0.13 -0.55 8.34 8.42 1j1nB1 PHE 333 HA 0.33 0.01 0.35 -0.75 4.62 4.56 1j1nB1 PHE 333 HB2 0.09 0.13 0.14 -0.04 3.15 3.47 1j1nB1 PHE 333 HB3 0.23 -0.06 -0.04 -0.04 3.06 3.14 1j1nB1 PHE 333 HD2 -0.11 -0.03 -0.11 -0.04 7.28 6.99 1j1nB1 PHE 333 HE2 -0.75 -0.05 -0.19 -0.04 7.38 6.35 1j1nB1 PHE 333 HZ -0.57 0.01 -0.27 -0.04 7.32 6.46 1j1nB1 ASP 334 H 0.28 0.52 -0.34 -0.55 8.40 8.31 1j1nB1 ASP 334 HA 0.23 -0.07 0.32 -0.75 4.63 4.36 1j1nB1 ASP 334 HB2 0.20 0.13 0.19 -0.04 2.71 3.19 1j1nB1 ASP 334 HB3 0.24 0.27 0.15 -0.04 2.70 3.32 1j1nB1 PHE 335 H 0.30 0.48 -0.34 -0.55 8.34 8.23 1j1nB1 PHE 335 HA -0.08 -0.04 0.41 -0.75 4.62 4.16 1j1nB1 PHE 335 HB2 -0.04 0.10 0.16 -0.04 3.15 3.33 1j1nB1 PHE 335 HB3 -0.27 0.32 0.17 -0.04 3.06 3.24 1j1nB1 PHE 335 HD2 -0.68 0.04 -0.02 -0.04 7.28 6.58 1j1nB1 PHE 335 HE2 -0.19 -0.03 -0.08 -0.04 7.38 7.04 1j1nB1 PHE 335 HZ -0.05 0.02 -0.15 -0.04 7.32 7.10 1j1nB1 TYR 336 H 0.36 0.47 -0.37 -0.55 8.29 8.20 1j1nB1 TYR 336 HA -0.23 -0.01 0.38 -0.75 4.56 3.95 1j1nB1 TYR 336 HB2 0.31 0.25 0.14 -0.04 3.06 3.72 1j1nB1 TYR 336 HB3 0.08 -0.13 0.22 -0.04 2.98 3.12 1j1nB1 TYR 336 HD2 0.10 0.07 0.02 -0.04 7.15 7.30 1j1nB1 TYR 336 HE2 -0.26 -0.02 -0.06 -0.04 6.85 6.47 1j1nB1 PHE 337 H 0.25 0.60 -0.46 -0.55 8.34 8.18 1j1nB1 PHE 337 HA 0.22 0.13 0.84 -0.75 4.62 5.05 1j1nB1 PHE 337 HB2 0.09 0.02 -0.06 -0.04 3.15 3.16 1j1nB1 PHE 337 HB3 0.15 -0.01 -0.05 -0.04 3.06 3.11 1j1nB1 PHE 337 HD2 -0.32 0.04 -0.22 -0.04 7.28 6.74 1j1nB1 PHE 337 HE2 -1.02 0.00 -0.29 -0.04 7.38 6.02 1j1nB1 PHE 337 HZ -0.42 0.20 -0.14 -0.04 7.32 6.91 1j1nB1 SER 338 H -0.17 0.39 -0.06 -0.55 8.46 8.07 1j1nB1 SER 338 HA -0.18 0.15 0.78 -0.75 4.49 4.49 1j1nB1 SER 338 HB2 -0.56 -0.04 0.15 -0.04 3.95 3.46 1j1nB1 SER 338 HB3 -0.99 0.06 0.07 -0.04 3.93 3.03 1j1nB1 ARG 339 H -0.07 0.16 0.15 -0.55 8.46 8.16 1j1nB1 ARG 339 HA -0.15 0.08 0.34 -0.75 4.34 3.85 1j1nB1 ARG 339 HB2 -0.04 0.03 0.15 -0.04 1.90 2.00 1j1nB1 ARG 339 HB3 -0.05 0.04 0.12 -0.04 1.80 1.87 1j1nB1 ARG 339 HG2 -0.06 0.05 0.01 -0.04 1.67 1.63 1j1nB1 ARG 339 HG3 -0.09 -0.03 -0.11 -0.04 1.67 1.39 1j1nB1 ARG 339 HD2 -0.13 0.03 0.02 -0.04 3.22 3.09 1j1nB1 ARG 339 HD3 -0.11 0.03 0.01 -0.04 3.22 3.11 1j1nB1 PRO 340 HA -0.05 0.05 0.43 -0.51 4.44 4.36 1j1nB1 PRO 340 HB2 0.06 0.09 0.02 -0.04 2.28 2.41 1j1nB1 PRO 340 HB3 0.10 0.04 0.06 -0.04 2.02 2.19 1j1nB1 PRO 340 HG2 0.05 0.09 0.05 -0.04 2.03 2.19 1j1nB1 PRO 340 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 1j1nB1 PRO 340 HD2 -0.13 0.09 0.01 -0.04 3.68 3.61 1j1nB1 PRO 340 HD3 -0.05 0.06 0.16 -0.04 3.65 3.78 1j1nB1 GLY 341 H -0.63 0.20 -0.26 -0.55 8.43 7.19 1j1nB1 GLY 341 HA2 -1.34 0.01 0.41 -0.51 4.01 2.58 1j1nB1 GLY 341 HA3 -1.54 0.36 0.20 -0.51 4.01 2.53 1j1nB1 ARG 342 H -0.28 0.64 -0.08 -0.55 8.46 8.19 1j1nB1 ARG 342 HA -0.05 0.06 0.42 -0.75 4.34 4.02 1j1nB1 ARG 342 HB2 -0.18 0.01 0.03 -0.04 1.90 1.71 1j1nB1 ARG 342 HB3 -0.15 -0.07 -0.02 -0.04 1.80 1.51 1j1nB1 ARG 342 HG2 -0.14 0.09 0.03 -0.04 1.67 1.62 1j1nB1 ARG 342 HG3 -0.15 0.11 -0.29 -0.04 1.67 1.31 1j1nB1 ARG 342 HD2 -0.20 0.03 -0.21 -0.04 3.22 2.81 1j1nB1 ARG 342 HD3 -0.35 -0.10 -0.23 -0.04 3.22 2.49 1j1nB1 ASP 343 H -0.15 0.46 -0.39 -0.55 8.40 7.77 1j1nB1 ASP 343 HA -0.08 -0.03 0.36 -0.75 4.63 4.13 1j1nB1 ASP 343 HB2 -0.07 0.27 0.17 -0.04 2.71 3.05 1j1nB1 ASP 343 HB3 -0.08 -0.07 -0.10 -0.04 2.70 2.41 1j1nB1 ILE 344 H -0.03 0.40 -0.08 -0.55 8.25 7.99 1j1nB1 ILE 344 HA 0.09 0.14 0.48 -0.75 4.18 4.14 1j1nB1 ILE 344 HB 0.14 0.05 0.11 -0.04 1.89 2.15 1j1nB1 ILE 344 HG12 0.04 0.08 0.16 -0.04 1.49 1.73 1j1nB1 ILE 344 HG13 0.14 0.02 -0.09 -0.04 1.21 1.24 1j1nB1 ILE 344 HG23 0.19 0.02 0.05 -0.04 0.93 1.15 1j1nB1 ILE 344 HD13 0.37 0.01 -0.06 -0.04 0.88 1.15 1j1nB1 SER 345 H -0.03 0.57 -0.11 -0.55 8.46 8.34 1j1nB1 SER 345 HA -0.21 0.06 0.44 -0.75 4.49 4.03 1j1nB1 SER 345 HB2 -0.63 -0.11 0.06 -0.04 3.95 3.23 1j1nB1 SER 345 HB3 0.17 0.02 0.08 -0.04 3.93 4.16 1j1nB1 ASN 346 H -0.09 0.30 -0.54 -0.55 8.53 7.65 1j1nB1 ASN 346 HA -0.41 0.07 0.97 -0.75 4.76 4.64 1j1nB1 ASN 346 HB2 -0.06 0.34 0.16 -0.04 2.88 3.28 1j1nB1 ASN 346 HB3 -0.66 -0.12 0.01 -0.04 2.79 1.99 1j1nB1 ASN 346 HD21 0.04 0.29 0.05 -0.04 7.03 7.37 1j1nB1 ASN 346 HD22 -0.00 0.40 0.13 -0.04 7.74 8.22 1j1nB1 PHE 347 H -0.02 0.62 0.08 -0.55 8.34 8.46 1j1nB1 PHE 347 HA 0.04 0.20 0.96 -0.75 4.62 5.06 1j1nB1 PHE 347 HB2 -1.16 0.14 -0.09 -0.04 3.15 1.99 1j1nB1 PHE 347 HB3 -0.88 -0.11 -0.12 -0.04 3.06 1.92 1j1nB1 PHE 347 HD2 -1.11 0.10 -0.05 -0.04 7.28 6.18 1j1nB1 PHE 347 HE2 -0.30 0.04 -0.11 -0.04 7.38 6.97 1j1nB1 PHE 347 HZ -0.13 -0.09 -0.20 -0.04 7.32 6.86 1j1nB1 GLY 348 H -0.00 0.46 0.07 -0.55 8.43 8.41 1j1nB1 GLY 348 HA2 0.00 0.05 0.23 -0.51 4.01 3.78 1j1nB1 GLY 348 HA3 0.15 0.09 0.84 -0.51 4.01 4.58 1j1nB1 VAL 349 H 0.18 0.12 0.13 -0.55 8.24 8.13 1j1nB1 VAL 349 HA 0.16 0.29 0.92 -0.75 4.13 4.74 1j1nB1 VAL 349 HB 0.02 -0.10 0.03 -0.04 2.12 2.04 1j1nB1 VAL 349 HG13 0.00 0.07 -0.08 -0.04 0.97 0.92 1j1nB1 VAL 349 HG23 0.06 0.00 -0.34 -0.04 0.95 0.64 1j1nB1 PRO 350 HA -1.00 0.27 0.53 -0.51 4.44 3.72 1j1nB1 PRO 350 HB2 -0.27 0.04 0.01 -0.04 2.28 2.02 1j1nB1 PRO 350 HB3 -0.58 -0.02 0.01 -0.04 2.02 1.39 1j1nB1 PRO 350 HG2 -0.11 0.06 0.10 -0.04 2.03 2.04 1j1nB1 PRO 350 HG3 -0.07 0.06 0.04 -0.04 2.03 2.02 1j1nB1 PRO 350 HD2 0.01 0.14 0.21 -0.04 3.68 3.99 1j1nB1 PRO 350 HD3 0.03 0.15 0.04 -0.04 3.65 3.83 1j1nB1 GLY 351 H -0.28 0.64 0.37 -0.55 8.43 8.62 1j1nB1 GLY 351 HA2 -0.10 -0.02 0.35 -0.51 4.01 3.73 1j1nB1 GLY 351 HA3 -0.09 0.12 0.56 -0.51 4.01 4.09 1j1nB1 VAL 352 H -0.12 0.23 -0.32 -0.55 8.24 7.48 1j1nB1 VAL 352 HA -0.02 0.21 0.95 -0.75 4.13 4.52 1j1nB1 VAL 352 HB -0.00 -0.03 0.10 -0.04 2.12 2.14 1j1nB1 VAL 352 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 1j1nB1 VAL 352 HG23 -0.02 0.04 -0.20 -0.04 0.95 0.73 1j1nB1 THR 353 H 0.04 0.46 0.33 -0.55 8.28 8.56 1j1nB1 THR 353 HA 0.10 0.20 1.05 -0.75 4.39 4.99 1j1nB1 THR 353 HB 0.31 0.05 0.13 -0.04 4.32 4.76 1j1nB1 THR 353 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.15 1j1nB1 TYR 354 H -0.03 0.18 0.19 -0.55 8.29 8.07 1j1nB1 TYR 354 HA 0.04 0.19 0.69 -0.75 4.56 4.73 1j1nB1 TYR 354 HB2 -0.22 0.02 -0.25 -0.04 3.06 2.57 1j1nB1 TYR 354 HB3 -0.05 0.12 -0.40 -0.04 2.98 2.61 1j1nB1 TYR 354 HD2 -0.10 0.04 -0.48 -0.04 7.15 6.57 1j1nB1 TYR 354 HE2 -0.08 0.07 -0.62 -0.04 6.85 6.17 1j1nB1 ASP 355 H 0.07 0.69 0.29 -0.55 8.40 8.90 1j1nB1 ASP 355 HA -0.21 0.05 0.78 -0.75 4.63 4.49 1j1nB1 ASP 355 HB2 -0.02 0.05 -0.05 -0.04 2.71 2.65 1j1nB1 ASP 355 HB3 -0.06 0.06 0.03 -0.04 2.70 2.69 1j1nB1 ILE 356 H -0.07 0.15 0.10 -0.55 8.25 7.88 1j1nB1 ILE 356 HA -0.03 0.22 0.54 -0.75 4.18 4.15 1j1nB1 ILE 356 HB -0.04 -0.00 0.09 -0.04 1.89 1.90 1j1nB1 ILE 356 HG12 -0.01 0.04 -0.12 -0.04 1.49 1.37 1j1nB1 ILE 356 HG13 -0.00 0.02 -0.27 -0.04 1.21 0.92 1j1nB1 ILE 356 HG23 -0.04 -0.02 -0.33 -0.04 0.93 0.51 1j1nB1 ILE 356 HD13 0.03 -0.03 -0.17 -0.04 0.88 0.67 1j1nB1 LYS 357 H -0.06 0.87 0.28 -0.55 8.42 8.95 1j1nB1 LYS 357 HA -0.03 0.10 0.82 -0.75 4.32 4.47 1j1nB1 LYS 357 HB2 -0.03 0.07 0.05 -0.04 1.87 1.92 1j1nB1 LYS 357 HB3 -0.02 -0.00 -0.02 -0.04 1.79 1.70 1j1nB1 LYS 357 HG2 -0.02 0.03 -0.10 -0.04 1.46 1.33 1j1nB1 LYS 357 HG3 -0.02 -0.03 -0.54 -0.04 1.46 0.83 1j1nB1 LYS 357 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.60 1j1nB1 LYS 357 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.57 1j1nB1 LYS 357 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1j1nB1 LYS 357 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1j1nB1 ASN 358 H -0.02 0.18 0.11 -0.55 8.53 8.25 1j1nB1 ASN 358 HA -0.02 0.04 0.32 -0.75 4.76 4.35 1j1nB1 ASN 358 HB2 -0.03 0.20 -0.06 -0.04 2.88 2.95 1j1nB1 ASN 358 HB3 -0.02 0.02 0.20 -0.04 2.79 2.95 1j1nB1 ASN 358 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.95 1j1nB1 ASN 358 HD22 -0.01 0.04 -0.05 -0.04 7.74 7.67 1j1nB1 GLY 359 H -0.03 0.01 -0.42 -0.55 8.43 7.44 1j1nB1 GLY 359 HA2 -0.04 -0.02 0.18 -0.51 4.01 3.63 1j1nB1 GLY 359 HA3 -0.03 0.12 0.39 -0.51 4.01 3.98 1j1nB1 LYS 360 H -0.07 0.51 -0.36 -0.55 8.42 7.95 1j1nB1 LYS 360 HA -0.14 0.15 0.87 -0.75 4.32 4.44 1j1nB1 LYS 360 HB2 -0.09 0.07 -0.07 -0.04 1.87 1.74 1j1nB1 LYS 360 HB3 -0.14 -0.03 0.01 -0.04 1.79 1.59 1j1nB1 LYS 360 HG2 -0.08 0.05 -0.15 -0.04 1.46 1.23 1j1nB1 LYS 360 HG3 -0.06 0.10 -0.38 -0.04 1.46 1.08 1j1nB1 LYS 360 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.56 1j1nB1 LYS 360 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 1j1nB1 LYS 360 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.95 1j1nB1 LYS 360 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1j1nB1 ALA 361 H -0.43 0.13 0.08 -0.55 8.40 7.62 1j1nB1 ALA 361 HA -0.24 0.08 0.40 -0.75 4.34 3.83 1j1nB1 ALA 361 HB3 -1.63 0.00 -0.03 -0.04 1.41 -0.29 1j1nB1 VAL 362 H -0.08 0.53 0.32 -0.55 8.24 8.45 1j1nB1 VAL 362 HA -0.09 0.15 0.92 -0.75 4.13 4.36 1j1nB1 VAL 362 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1j1nB1 VAL 362 HG13 0.05 0.04 -0.10 -0.04 0.97 0.92 1j1nB1 VAL 362 HG23 -0.05 0.03 -0.18 -0.04 0.95 0.71 1j1nB1 PHE 363 H 0.12 0.15 0.11 -0.55 8.34 8.17 1j1nB1 PHE 363 HA 0.17 0.16 0.64 -0.75 4.62 4.84 1j1nB1 PHE 363 HB2 0.11 -0.02 0.10 -0.04 3.15 3.30 1j1nB1 PHE 363 HB3 0.06 0.05 0.05 -0.04 3.06 3.18 1j1nB1 PHE 363 HD2 0.17 0.11 0.05 -0.04 7.28 7.58 1j1nB1 PHE 363 HE2 0.10 0.19 0.07 -0.04 7.38 7.70 1j1nB1 PHE 363 HZ -0.08 0.12 0.04 -0.04 7.32 7.35 1j1nB1 LYS 364 H 0.25 0.52 0.25 -0.55 8.42 8.88 1j1nB1 LYS 364 HA 0.08 0.10 0.44 -0.75 4.32 4.19 1j1nB1 LYS 364 HB2 0.07 0.03 0.05 -0.04 1.87 1.97 1j1nB1 LYS 364 HB3 0.04 -0.11 0.04 -0.04 1.79 1.72 1j1nB1 LYS 364 HG2 0.03 0.00 -0.14 -0.04 1.46 1.32 1j1nB1 LYS 364 HG3 0.07 -0.03 -0.41 -0.04 1.46 1.05 1j1nB1 LYS 364 HD2 0.03 0.25 -0.37 -0.04 1.69 1.56 1j1nB1 LYS 364 HD3 0.01 -0.03 -0.12 -0.04 1.68 1.50 1j1nB1 LYS 364 HE2 -0.04 -0.16 -0.48 -0.04 2.99 2.28 1j1nB1 LYS 364 HE3 -0.02 0.27 -0.49 -0.04 2.99 2.71 1j1nB1 ASP 365 H 0.04 0.16 0.14 -0.55 8.40 8.19 1j1nB1 ASP 365 HA 0.03 0.14 0.36 -0.75 4.63 4.41 1j1nB1 ASP 365 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 1j1nB1 ASP 365 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 1j1nB1 SER 366 H 0.01 0.07 -0.19 -0.55 8.46 7.80 1j1nB1 SER 366 HA -0.02 0.09 0.32 -0.75 4.49 4.13 1j1nB1 SER 366 HB2 -0.03 0.06 0.01 -0.04 3.95 3.95 1j1nB1 SER 366 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 1j1nB1 VAL 367 H -0.01 0.13 -0.32 -0.55 8.24 7.48 1j1nB1 VAL 367 HA -0.14 0.06 0.48 -0.75 4.13 3.77 1j1nB1 VAL 367 HB -0.02 0.12 0.14 -0.04 2.12 2.32 1j1nB1 VAL 367 HG13 -0.50 0.00 -0.06 -0.04 0.97 0.37 1j1nB1 VAL 367 HG23 0.00 -0.00 0.13 -0.04 0.95 1.04 1j1nB1 LEU 368 H -0.03 0.35 -0.15 -0.55 8.37 8.00 1j1nB1 LEU 368 HA -0.10 0.04 0.46 -0.75 4.35 3.99 1j1nB1 LEU 368 HB2 0.02 0.02 0.06 -0.04 1.64 1.69 1j1nB1 LEU 368 HB3 0.03 0.00 0.07 -0.04 1.64 1.70 1j1nB1 LEU 368 HG 0.10 0.07 -0.12 -0.04 1.64 1.64 1j1nB1 LEU 368 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.93 1j1nB1 LEU 368 HD23 0.10 0.01 -0.11 -0.04 0.89 0.85 1j1nB1 LYS 369 H -0.05 0.29 -0.35 -0.55 8.42 7.76 1j1nB1 LYS 369 HA -0.04 0.15 0.80 -0.75 4.32 4.48 1j1nB1 LYS 369 HB2 -0.03 0.00 0.02 -0.04 1.87 1.81 1j1nB1 LYS 369 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.72 1j1nB1 LYS 369 HG2 -0.01 -0.00 -0.06 -0.04 1.46 1.35 1j1nB1 LYS 369 HG3 -0.01 0.09 -0.06 -0.04 1.46 1.43 1j1nB1 LYS 369 HD2 -0.01 -0.06 -0.13 -0.04 1.69 1.46 1j1nB1 LYS 369 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 1j1nB1 LYS 369 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.85 1j1nB1 LYS 369 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1j1nB1 SER 370 H -0.10 0.21 -0.22 -0.55 8.46 7.80 1j1nB1 SER 370 HA -0.08 0.03 0.44 -0.75 4.49 4.12 1j1nB1 SER 370 HB2 -0.11 0.05 0.18 -0.04 3.95 4.02 1j1nB1 SER 370 HB3 -0.18 0.18 0.16 -0.04 3.93 4.05 1j1nB1 PRO 371 HA -0.14 0.13 0.47 -0.51 4.44 4.39 1j1nB1 PRO 371 HB2 -0.11 -0.01 0.11 -0.04 2.28 2.24 1j1nB1 PRO 371 HB3 -0.08 0.09 0.15 -0.04 2.02 2.13 1j1nB1 PRO 371 HG2 -0.09 -0.02 0.00 -0.04 2.03 1.88 1j1nB1 PRO 371 HG3 -0.06 0.03 0.08 -0.04 2.03 2.04 1j1nB1 PRO 371 HD2 -0.08 0.03 0.24 -0.04 3.68 3.82 1j1nB1 PRO 371 HD3 -0.07 0.19 0.20 -0.04 3.65 3.93 1j1nB1 GLN 372 H -0.16 0.07 -0.40 -0.55 8.47 7.42 1j1nB1 GLN 372 HA -0.20 0.13 0.69 -0.75 4.36 4.22 1j1nB1 GLN 372 HB2 -0.12 -0.01 -0.00 -0.04 2.15 1.97 1j1nB1 GLN 372 HB3 -0.18 -0.00 0.00 -0.04 2.02 1.80 1j1nB1 GLN 372 HG2 -0.21 0.06 -0.20 -0.04 2.40 2.01 1j1nB1 GLN 372 HG3 -0.11 -0.02 -0.01 -0.04 2.39 2.20 1j1nB1 GLN 372 HE21 -0.03 0.04 -0.14 -0.04 6.97 6.79 1j1nB1 GLN 372 HE22 -0.04 -0.06 -0.15 -0.04 7.69 7.41 1j1nB1 PRO 373 HA -0.40 0.14 0.41 -0.51 4.44 4.08 1j1nB1 PRO 373 HB2 -0.26 -0.19 0.08 -0.04 2.28 1.86 1j1nB1 PRO 373 HB3 -0.14 -0.03 0.12 -0.04 2.02 1.93 1j1nB1 PRO 373 HG2 -0.11 -0.03 0.08 -0.04 2.03 1.93 1j1nB1 PRO 373 HG3 -0.32 0.17 0.09 -0.04 2.03 1.93 1j1nB1 PRO 373 HD2 -0.18 0.02 0.18 -0.04 3.68 3.66 1j1nB1 PRO 373 HD3 -0.31 0.32 0.25 -0.04 3.65 3.87 1j1nB1 VAL 374 H -1.36 0.21 0.17 -0.55 8.24 6.72 1j1nB1 VAL 374 HA -0.79 0.17 0.36 -0.75 4.13 3.12 1j1nB1 VAL 374 HB -3.55 -0.08 0.09 -0.04 2.12 -1.46 1j1nB1 VAL 374 HG13 -1.08 0.01 -0.12 -0.04 0.97 -0.27 1j1nB1 VAL 374 HG23 -0.88 0.05 0.03 -0.04 0.95 0.11 1j1nB1 ASN 375 H -1.27 0.05 -0.18 -0.55 8.53 6.58 1j1nB1 ASN 375 HA -0.47 0.15 0.39 -0.75 4.76 4.07 1j1nB1 ASN 375 HB2 -0.47 0.08 0.02 -0.04 2.88 2.46 1j1nB1 ASN 375 HB3 0.17 0.02 0.05 -0.04 2.79 2.99 1j1nB1 ASN 375 HD21 0.09 -0.07 -0.01 -0.04 7.03 6.99 1j1nB1 ASN 375 HD22 0.06 0.05 -0.02 -0.04 7.74 7.80 1j1nB1 ASN 376 H -0.52 0.12 -0.34 -0.55 8.53 7.24 1j1nB1 ASN 376 HA -0.45 0.02 0.38 -0.75 4.76 3.96 1j1nB1 ASN 376 HB2 -0.24 0.19 0.06 -0.04 2.88 2.85 1j1nB1 ASN 376 HB3 -0.09 0.03 -0.06 -0.04 2.79 2.63 1j1nB1 ASN 376 HD21 0.24 -0.02 -0.00 -0.04 7.03 7.20 1j1nB1 ASN 376 HD22 0.28 0.03 0.02 -0.04 7.74 8.03 1j1nB1 GLN 377 H -0.44 0.47 -0.25 -0.55 8.47 7.71 1j1nB1 GLN 377 HA -0.20 0.01 0.35 -0.75 4.36 3.77 1j1nB1 GLN 377 HB2 -0.41 0.15 0.12 -0.04 2.15 1.96 1j1nB1 GLN 377 HB3 -0.25 -0.05 -0.04 -0.04 2.02 1.65 1j1nB1 GLN 377 HG2 -0.21 -0.08 -0.04 -0.04 2.40 2.04 1j1nB1 GLN 377 HG3 -0.33 0.15 -0.23 -0.04 2.39 1.94 1j1nB1 GLN 377 HE21 -0.32 0.39 0.15 -0.04 6.97 7.16 1j1nB1 GLN 377 HE22 -0.38 0.39 -0.15 -0.04 7.69 7.50 1j1nB1 LEU 378 H -0.46 0.49 -0.26 -0.55 8.37 7.58 1j1nB1 LEU 378 HA -0.27 0.01 0.36 -0.75 4.35 3.70 1j1nB1 LEU 378 HB2 -0.44 0.08 -0.01 -0.04 1.64 1.23 1j1nB1 LEU 378 HB3 -0.33 -0.13 -0.27 -0.04 1.64 0.87 1j1nB1 LEU 378 HG -0.35 0.12 -0.05 -0.04 1.64 1.31 1j1nB1 LEU 378 HD13 -0.13 -0.01 -0.16 -0.04 0.93 0.58 1j1nB1 LEU 378 HD23 -0.05 -0.01 -0.30 -0.04 0.89 0.49 1j1nB1 TYR 379 H -0.53 0.50 -0.13 -0.55 8.29 7.57 1j1nB1 TYR 379 HA -0.58 0.19 0.34 -0.75 4.56 3.75 1j1nB1 TYR 379 HB2 -0.34 0.08 0.09 -0.04 3.06 2.85 1j1nB1 TYR 379 HB3 -0.91 -0.09 -0.02 -0.04 2.98 1.92 1j1nB1 TYR 379 HD2 -0.27 0.08 -0.03 -0.04 7.15 6.89 1j1nB1 TYR 379 HE2 -0.12 0.02 -0.01 -0.04 6.85 6.70 1j1nB1 ASP 380 H -0.13 0.42 -0.30 -0.55 8.40 7.84 1j1nB1 ASP 380 HA 0.10 0.00 0.36 -0.75 4.63 4.33 1j1nB1 ASP 380 HB2 -0.06 0.24 0.08 -0.04 2.71 2.93 1j1nB1 ASP 380 HB3 0.04 -0.06 0.07 -0.04 2.70 2.72 1j1nB1 MET 381 H -0.37 0.40 -0.58 -0.55 8.47 7.38 1j1nB1 MET 381 HA -0.18 0.20 1.06 -0.75 4.52 4.85 1j1nB1 MET 381 HB2 -0.12 -0.16 0.21 -0.04 2.15 2.05 1j1nB1 MET 381 HB3 -0.11 0.06 -0.02 -0.04 2.03 1.92 1j1nB1 MET 381 HG2 -0.23 0.18 0.06 -0.04 2.63 2.60 1j1nB1 MET 381 HG3 -0.26 -0.05 -0.18 -0.04 2.56 2.03 1j1nB1 MET 381 HE3 -0.07 0.02 -0.06 -0.04 2.10 1.95 1j1nB1 GLY 382 H -1.24 0.54 -0.04 -0.55 8.43 7.15 1j1nB1 GLY 382 HA2 -2.72 0.01 0.28 -0.51 4.01 1.08 1j1nB1 GLY 382 HA3 -1.45 -0.04 0.63 -0.51 4.01 2.65 1j1nB1 ALA 383 H -0.59 0.62 0.00 -0.55 8.40 7.88 1j1nB1 ALA 383 HA -0.48 0.17 0.87 -0.75 4.34 4.15 1j1nB1 ALA 383 HB3 -0.30 0.01 -0.20 -0.04 1.41 0.88 1j1nB1 GLN 384 H -0.59 0.73 0.21 -0.55 8.47 8.28 1j1nB1 GLN 384 HA -0.42 0.04 0.29 -0.75 4.36 3.53 1j1nB1 GLN 384 HB2 -0.25 0.17 -0.09 -0.04 2.15 1.93 1j1nB1 GLN 384 HB3 -0.07 -0.11 0.18 -0.04 2.02 1.97 1j1nB1 GLN 384 HG2 -0.50 0.07 -0.17 -0.04 2.40 1.76 1j1nB1 GLN 384 HG3 -0.42 -0.10 -0.05 -0.04 2.39 1.78 1j1nB1 GLN 384 HE21 -1.02 -0.14 0.10 -0.04 6.97 5.87 1j1nB1 GLN 384 HE22 -1.17 0.44 0.19 -0.04 7.69 7.11 1j1nB1 ILE 385 H -0.74 0.12 -0.35 -0.55 8.25 6.73 1j1nB1 ILE 385 HA -0.59 0.19 0.67 -0.75 4.18 3.70 1j1nB1 ILE 385 HB -0.89 -0.06 -0.16 -0.04 1.89 0.74 1j1nB1 ILE 385 HG12 -0.64 0.08 -0.24 -0.04 1.49 0.64 1j1nB1 ILE 385 HG13 -0.60 -0.15 -0.28 -0.04 1.21 0.14 1j1nB1 ILE 385 HG23 -0.64 0.04 -0.31 -0.04 0.93 -0.02 1j1nB1 ILE 385 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.38 1j1nB1 PRO 386 HA -0.38 0.23 0.36 -0.51 4.44 4.14 1j1nB1 PRO 386 HB2 -0.06 -0.04 -0.05 -0.04 2.28 2.09 1j1nB1 PRO 386 HB3 -0.07 0.02 0.00 -0.04 2.02 1.93 1j1nB1 PRO 386 HG2 -0.56 0.00 -0.13 -0.04 2.03 1.30 1j1nB1 PRO 386 HG3 -0.12 -0.08 -0.02 -0.04 2.03 1.77 1j1nB1 PRO 386 HD2 -1.36 0.11 0.02 -0.04 3.68 2.41 1j1nB1 PRO 386 HD3 -0.46 0.19 0.07 -0.04 3.65 3.41 1j1nB1 ILE 387 H -0.59 0.52 -0.29 -0.55 8.25 7.35 1j1nB1 ILE 387 HA -0.77 0.05 0.44 -0.75 4.18 3.14 1j1nB1 ILE 387 HB -2.90 -0.02 -0.02 -0.04 1.89 -1.10 1j1nB1 ILE 387 HG12 -0.84 0.06 -0.16 -0.04 1.49 0.51 1j1nB1 ILE 387 HG13 -0.77 0.05 -0.68 -0.04 1.21 -0.24 1j1nB1 ILE 387 HG23 -0.37 -0.02 -0.23 -0.04 0.93 0.27 1j1nB1 ILE 387 HD13 -1.00 0.01 -0.12 -0.04 0.88 -0.28 1j1nB1 GLY 388 H -2.75 0.09 -0.01 -0.55 8.43 5.21 1j1nB1 GLY 388 HA2 -0.12 0.10 0.16 -0.51 4.01 3.65 1j1nB1 GLY 388 HA3 -0.24 0.02 0.16 -0.51 4.01 3.45 1j1nB1 PHE 389 H -0.03 0.33 0.20 -0.55 8.34 8.28 1j1nB1 PHE 389 HA -0.30 0.16 0.39 -0.75 4.62 4.11 1j1nB1 PHE 389 HB2 -0.14 0.08 0.06 -0.04 3.15 3.10 1j1nB1 PHE 389 HB3 -0.38 -0.01 -0.45 -0.04 3.06 2.18 1j1nB1 PHE 389 HD2 -0.31 0.13 -0.27 -0.04 7.28 6.79 1j1nB1 PHE 389 HE2 -0.68 -0.04 -0.20 -0.04 7.38 6.41 1j1nB1 PHE 389 HZ -0.44 -0.08 -0.14 -0.04 7.32 6.62 1j1nB1 TRP 390 H -0.44 0.50 0.18 -0.55 7.97 7.66 1j1nB1 TRP 390 HA -0.80 0.12 0.89 -0.75 4.62 4.08 1j1nB1 TRP 390 HB2 -1.55 -0.03 0.10 -0.04 3.23 1.72 1j1nB1 TRP 390 HB3 -0.55 -0.02 0.20 -0.04 3.23 2.83 1j1nB1 TRP 390 HD1 -0.28 0.12 0.01 -0.04 7.22 7.03 1j1nB1 TRP 390 HE1 0.06 -0.03 -0.00 -0.04 10.20 10.19 1j1nB1 TRP 390 HE3 -0.03 0.07 0.05 -0.04 7.59 7.64 1j1nB1 TRP 390 HZ2 0.28 -0.02 0.00 -0.04 7.44 7.66 1j1nB1 TRP 390 HZ3 0.23 0.02 0.03 -0.04 7.13 7.37 1j1nB1 TRP 390 HH2 0.26 -0.02 -0.00 -0.04 7.19 7.39 1j1nB1 GLN 391 H -0.27 0.66 0.23 -0.55 8.47 8.54 1j1nB1 GLN 391 HA -0.13 0.03 0.38 -0.75 4.36 3.88 1j1nB1 GLN 391 HB2 -0.12 0.07 0.05 -0.04 2.15 2.11 1j1nB1 GLN 391 HB3 0.06 -0.09 0.03 -0.04 2.02 1.97 1j1nB1 GLN 391 HG2 0.14 -0.05 -0.10 -0.04 2.40 2.35 1j1nB1 GLN 391 HG3 0.05 0.05 0.02 -0.04 2.39 2.47 1j1nB1 GLN 391 HE21 0.30 -0.05 -0.03 -0.04 6.97 7.15 1j1nB1 GLN 391 HE22 0.15 0.05 -0.02 -0.04 7.69 7.82 1j1nB1 ASP 392 H -0.03 0.18 0.13 -0.55 8.40 8.13 1j1nB1 ASP 392 HA -0.10 0.18 0.81 -0.75 4.63 4.78 1j1nB1 ASP 392 HB2 -0.12 0.18 -0.03 -0.04 2.71 2.70 1j1nB1 ASP 392 HB3 0.00 -0.02 0.17 -0.04 2.70 2.81 1j1nB1 TYR 393 H 0.17 0.28 0.07 -0.55 8.29 8.26 1j1nB1 TYR 393 HA 0.09 0.09 0.37 -0.75 4.56 4.35 1j1nB1 TYR 393 HB2 0.05 0.08 -0.12 -0.04 3.06 3.03 1j1nB1 TYR 393 HB3 0.02 0.04 0.01 -0.04 2.98 3.01 1j1nB1 TYR 393 HD2 0.00 0.18 -0.02 -0.04 7.15 7.28 1j1nB1 TYR 393 HE2 -0.06 0.02 0.01 -0.04 6.85 6.78 1j1nB1 ASP 394 H 0.08 0.13 -0.34 -0.55 8.40 7.72 1j1nB1 ASP 394 HA -0.06 0.05 0.39 -0.75 4.63 4.26 1j1nB1 ASP 394 HB2 0.07 0.00 0.05 -0.04 2.71 2.79 1j1nB1 ASP 394 HB3 0.16 0.05 -0.05 -0.04 2.70 2.83 1j1nB1 TYR 395 H 0.06 0.47 -0.31 -0.55 8.29 7.96 1j1nB1 TYR 395 HA -0.17 0.08 0.41 -0.75 4.56 4.13 1j1nB1 TYR 395 HB2 -1.27 0.08 -0.01 -0.04 3.06 1.82 1j1nB1 TYR 395 HB3 -0.57 0.11 0.15 -0.04 2.98 2.62 1j1nB1 TYR 395 HD2 0.06 0.10 -0.02 -0.04 7.15 7.24 1j1nB1 TYR 395 HE2 0.04 -0.06 -0.10 -0.04 6.85 6.69 1j1nB1 GLU 396 H -0.59 0.22 -0.18 -0.55 8.60 7.50 1j1nB1 GLU 396 HA -1.36 0.04 0.42 -0.75 4.29 2.64 1j1nB1 GLU 396 HB2 -0.81 -0.01 0.10 -0.04 2.09 1.33 1j1nB1 GLU 396 HB3 -1.14 0.13 0.14 -0.04 1.99 1.08 1j1nB1 GLU 396 HG2 -0.85 -0.01 -0.11 -0.04 2.34 1.33 1j1nB1 GLU 396 HG3 -1.17 -0.06 0.02 -0.04 2.34 1.09 1j1nB1 ARG 397 H -0.72 0.49 0.01 -0.55 8.46 7.69 1j1nB1 ARG 397 HA -0.38 -0.01 0.38 -0.75 4.34 3.57 1j1nB1 ARG 397 HB2 -0.22 -0.04 0.07 -0.04 1.90 1.66 1j1nB1 ARG 397 HB3 -0.16 0.05 0.12 -0.04 1.80 1.78 1j1nB1 ARG 397 HG2 -0.03 0.06 -0.22 -0.04 1.67 1.44 1j1nB1 ARG 397 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.62 1j1nB1 ARG 397 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1j1nB1 ARG 397 HD3 0.09 -0.03 -0.02 -0.04 3.22 3.21 1j1nB1 GLN 398 H -0.07 0.35 -0.43 -0.55 8.47 7.78 1j1nB1 GLN 398 HA 0.05 0.05 0.36 -0.75 4.36 4.06 1j1nB1 GLN 398 HB2 0.45 0.14 0.08 -0.04 2.15 2.78 1j1nB1 GLN 398 HB3 0.30 -0.05 0.07 -0.04 2.02 2.30 1j1nB1 GLN 398 HG2 0.11 -0.05 0.05 -0.04 2.40 2.46 1j1nB1 GLN 398 HG3 0.12 0.29 0.14 -0.04 2.39 2.90 1j1nB1 GLN 398 HE21 0.01 0.31 0.20 -0.04 6.97 7.44 1j1nB1 GLN 398 HE22 0.16 -0.02 -0.01 -0.04 7.69 7.77 1j1nB1 TRP 399 H -0.25 0.30 -0.35 -0.55 7.97 7.12 1j1nB1 TRP 399 HA -0.08 0.29 0.98 -0.75 4.62 5.06 1j1nB1 TRP 399 HB2 -0.17 -0.03 0.21 -0.04 3.23 3.20 1j1nB1 TRP 399 HB3 -0.19 0.05 -0.00 -0.04 3.23 3.04 1j1nB1 TRP 399 HD1 -0.23 0.18 0.07 -0.04 7.22 7.21 1j1nB1 TRP 399 HE1 -1.00 0.00 -0.22 -0.04 10.20 8.94 1j1nB1 TRP 399 HE3 -0.15 0.15 0.01 -0.04 7.59 7.55 1j1nB1 TRP 399 HZ2 -0.20 0.06 -0.04 -0.04 7.44 7.22 1j1nB1 TRP 399 HZ3 -0.11 -0.01 -0.24 -0.04 7.13 6.73 1j1nB1 TRP 399 HH2 -0.13 -0.04 -0.01 -0.04 7.19 6.97 1j1nB1 THR 400 H -0.25 0.46 -0.24 -0.55 8.28 7.70 1j1nB1 THR 400 HA -0.24 -0.04 0.69 -0.75 4.39 4.04 1j1nB1 THR 400 HB -0.20 0.14 0.20 -0.04 4.32 4.43 1j1nB1 THR 400 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.94 1j1nB1 THR 401 H -0.00 0.12 0.12 -0.55 8.28 7.97 1j1nB1 THR 401 HA 0.02 0.24 0.34 -0.75 4.39 4.24 1j1nB1 THR 401 HB 0.04 0.04 0.17 -0.04 4.32 4.53 1j1nB1 THR 401 HG23 0.04 0.07 0.05 -0.04 1.22 1.34 1j1nB1 PRO 402 HA 0.02 0.11 0.47 -0.51 4.44 4.53 1j1nB1 PRO 402 HB2 0.03 0.01 0.08 -0.04 2.28 2.37 1j1nB1 PRO 402 HB3 0.03 0.06 0.10 -0.04 2.02 2.16 1j1nB1 PRO 402 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 1j1nB1 PRO 402 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 1j1nB1 PRO 402 HD2 0.03 0.09 0.23 -0.04 3.68 3.99 1j1nB1 PRO 402 HD3 0.02 0.23 0.22 -0.04 3.65 4.08 1j1nB1 GLU 403 H 0.05 0.17 -0.14 -0.55 8.60 8.14 1j1nB1 GLU 403 HA 0.07 0.12 0.45 -0.75 4.29 4.18 1j1nB1 GLU 403 HB2 0.09 -0.02 0.08 -0.04 2.09 2.19 1j1nB1 GLU 403 HB3 0.10 0.07 0.04 -0.04 1.99 2.17 1j1nB1 GLU 403 HG2 0.06 0.09 0.05 -0.04 2.34 2.50 1j1nB1 GLU 403 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 1j1nB1 ALA 404 H 0.08 0.07 -0.30 -0.55 8.40 7.71 1j1nB1 ALA 404 HA 0.27 0.08 0.41 -0.75 4.34 4.34 1j1nB1 ALA 404 HB3 0.10 0.03 0.00 -0.04 1.41 1.51 1j1nB1 GLN 405 H 0.04 0.68 -0.23 -0.55 8.47 8.41 1j1nB1 GLN 405 HA -0.03 -0.05 0.37 -0.75 4.36 3.90 1j1nB1 GLN 405 HB2 -0.00 0.13 0.02 -0.04 2.15 2.26 1j1nB1 GLN 405 HB3 0.02 0.13 0.10 -0.04 2.02 2.22 1j1nB1 GLN 405 HG2 0.01 0.04 -0.02 -0.04 2.40 2.38 1j1nB1 GLN 405 HG3 -0.00 -0.04 -0.12 -0.04 2.39 2.18 1j1nB1 GLN 405 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 1j1nB1 GLN 405 HE22 -0.03 -0.04 0.04 -0.04 7.69 7.61 1j1nB1 ALA 406 H 0.05 0.51 -0.25 -0.55 8.40 8.17 1j1nB1 ALA 406 HA 0.03 0.01 0.42 -0.75 4.34 4.05 1j1nB1 ALA 406 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 1j1nB1 GLY 407 H 0.12 0.39 -0.35 -0.55 8.43 8.04 1j1nB1 GLY 407 HA2 0.20 0.07 0.42 -0.51 4.01 4.18 1j1nB1 GLY 407 HA3 0.30 0.05 0.29 -0.51 4.01 4.15 1j1nB1 ILE 408 H -0.19 0.51 -0.07 -0.55 8.25 7.95 1j1nB1 ILE 408 HA -0.87 -0.01 0.40 -0.75 4.18 2.94 1j1nB1 ILE 408 HB -0.19 0.16 0.18 -0.04 1.89 2.00 1j1nB1 ILE 408 HG12 -0.82 -0.08 0.00 -0.04 1.49 0.55 1j1nB1 ILE 408 HG13 -0.58 0.16 0.05 -0.04 1.21 0.80 1j1nB1 ILE 408 HG23 -0.22 -0.02 -0.09 -0.04 0.93 0.55 1j1nB1 ILE 408 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.66 1j1nB1 ASP 409 H -0.06 0.72 -0.08 -0.55 8.40 8.43 1j1nB1 ASP 409 HA -0.04 -0.02 0.38 -0.75 4.63 4.19 1j1nB1 ASP 409 HB2 0.00 0.11 0.13 -0.04 2.71 2.91 1j1nB1 ASP 409 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 1j1nB1 MET 410 H 0.07 0.46 -0.40 -0.55 8.47 8.05 1j1nB1 MET 410 HA 0.06 0.02 0.45 -0.75 4.52 4.29 1j1nB1 MET 410 HB2 0.14 0.06 0.11 -0.04 2.15 2.42 1j1nB1 MET 410 HB3 0.27 0.15 0.17 -0.04 2.03 2.58 1j1nB1 MET 410 HG2 0.25 -0.05 -0.26 -0.04 2.63 2.53 1j1nB1 MET 410 HG3 0.16 -0.02 0.00 -0.04 2.56 2.66 1j1nB1 MET 410 HE3 0.16 0.03 -0.05 -0.04 2.10 2.20 1j1nB1 TYR 411 H 0.30 0.51 -0.11 -0.55 8.29 8.44 1j1nB1 TYR 411 HA 0.14 0.02 0.46 -0.75 4.56 4.43 1j1nB1 TYR 411 HB2 -0.05 0.13 0.20 -0.04 3.06 3.30 1j1nB1 TYR 411 HB3 0.08 -0.08 -0.01 -0.04 2.98 2.93 1j1nB1 TYR 411 HD2 0.28 0.02 -0.02 -0.04 7.15 7.39 1j1nB1 TYR 411 HE2 0.25 0.01 -0.13 -0.04 6.85 6.93 1j1nB1 VAL 412 H 0.02 0.51 -0.13 -0.55 8.24 8.09 1j1nB1 VAL 412 HA -0.03 0.01 0.44 -0.75 4.13 3.80 1j1nB1 VAL 412 HB -0.04 0.09 0.15 -0.04 2.12 2.27 1j1nB1 VAL 412 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.77 1j1nB1 VAL 412 HG23 -0.06 0.02 0.00 -0.04 0.95 0.87 1j1nB1 LYS 413 H -0.05 0.58 -0.07 -0.55 8.42 8.32 1j1nB1 LYS 413 HA -0.07 0.02 0.45 -0.75 4.32 3.97 1j1nB1 LYS 413 HB2 -0.03 0.01 0.15 -0.04 1.87 1.95 1j1nB1 LYS 413 HB3 -0.05 0.06 0.16 -0.04 1.79 1.92 1j1nB1 LYS 413 HG2 -0.06 0.02 -0.14 -0.04 1.46 1.25 1j1nB1 LYS 413 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.40 1j1nB1 LYS 413 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1j1nB1 LYS 413 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1j1nB1 LYS 413 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1j1nB1 LYS 413 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 1j1nB1 GLY 414 H -0.32 0.47 -0.21 -0.55 8.43 7.83 1j1nB1 GLY 414 HA2 -0.33 0.04 0.45 -0.51 4.01 3.67 1j1nB1 GLY 414 HA3 -1.17 -0.02 0.32 -0.51 4.01 2.63 1j1nB1 LYS 415 H -0.27 0.28 -0.51 -0.55 8.42 7.36 1j1nB1 LYS 415 HA -0.09 0.02 0.31 -0.75 4.32 3.81 1j1nB1 LYS 415 HB2 -0.07 0.17 0.03 -0.04 1.87 1.96 1j1nB1 LYS 415 HB3 -0.03 -0.06 0.20 -0.04 1.79 1.86 1j1nB1 LYS 415 HG2 -0.06 0.04 0.03 -0.04 1.46 1.42 1j1nB1 LYS 415 HG3 -0.09 0.15 -0.24 -0.04 1.46 1.24 1j1nB1 LYS 415 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 1j1nB1 LYS 415 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 1j1nB1 LYS 415 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.88 1j1nB1 LYS 415 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1j1nB1 TYR 416 H -0.31 0.22 -0.10 -0.55 8.29 7.55 1j1nB1 TYR 416 HA 0.01 0.22 0.48 -0.75 4.56 4.53 1j1nB1 TYR 416 HB2 -0.18 -0.07 0.02 -0.04 3.06 2.79 1j1nB1 TYR 416 HB3 -0.08 -0.08 -0.10 -0.04 2.98 2.68 1j1nB1 TYR 416 HD2 -0.47 0.03 -0.04 -0.04 7.15 6.63 1j1nB1 TYR 416 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.65 1j1nB1 VAL 417 H 0.09 0.05 -0.11 -0.55 8.24 7.72 1j1nB1 VAL 417 HA 0.10 0.19 0.53 -0.75 4.13 4.20 1j1nB1 VAL 417 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 1j1nB1 VAL 417 HG13 0.03 0.08 -0.16 -0.04 0.97 0.88 1j1nB1 VAL 417 HG23 0.19 -0.03 -0.01 -0.04 0.95 1.06 1j1nB1 MET 418 H -0.03 0.51 0.29 -0.55 8.47 8.69 1j1nB1 MET 418 HA -0.06 0.11 0.49 -0.75 4.52 4.31 1j1nB1 MET 418 HB2 -0.14 -0.00 0.06 -0.04 2.15 2.03 1j1nB1 MET 418 HB3 -0.18 0.01 0.03 -0.04 2.03 1.86 1j1nB1 MET 418 HG2 -0.33 0.04 -0.00 -0.04 2.63 2.30 1j1nB1 MET 418 HG3 -0.23 0.15 -0.01 -0.04 2.56 2.43 1j1nB1 MET 418 HE3 -1.15 0.00 -0.05 -0.04 2.10 0.86 1j1nB1 PRO 419 HA 0.01 -0.01 0.43 -0.51 4.44 4.36 1j1nB1 PRO 419 HB2 0.02 -0.03 0.08 -0.04 2.28 2.30 1j1nB1 PRO 419 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 1j1nB1 PRO 419 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 1j1nB1 PRO 419 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1j1nB1 PRO 419 HD2 -0.02 0.02 0.22 -0.04 3.68 3.85 1j1nB1 PRO 419 HD3 -0.01 0.29 0.27 -0.04 3.65 4.15 1j1nB1 GLY 420 H 0.02 0.04 0.15 -0.55 8.43 8.10 1j1nB1 GLY 420 HA2 0.05 0.28 0.61 -0.51 4.01 4.45 1j1nB1 GLY 420 HA3 0.05 -0.11 0.35 -0.51 4.01 3.79 1j1nB1 PHE 421 H 0.22 0.55 0.30 -0.55 8.34 8.86 1j1nB1 PHE 421 HA 0.02 0.02 0.56 -0.75 4.62 4.47 1j1nB1 PHE 421 HB2 0.06 0.04 0.21 -0.04 3.15 3.42 1j1nB1 PHE 421 HB3 0.06 -0.07 0.07 -0.04 3.06 3.07 1j1nB1 PHE 421 HD2 0.05 0.02 -0.04 -0.04 7.28 7.27 1j1nB1 PHE 421 HE2 0.01 0.03 -0.12 -0.04 7.38 7.27 1j1nB1 PHE 421 HZ -0.08 0.01 -0.16 -0.04 7.32 7.06 1j1nB1 GLU 422 H -0.19 0.16 0.18 -0.55 8.60 8.20 1j1nB1 GLU 422 HA -0.15 0.13 0.70 -0.75 4.29 4.21 1j1nB1 GLU 422 HB2 -0.06 0.06 0.05 -0.04 2.09 2.10 1j1nB1 GLU 422 HB3 -0.06 0.01 0.12 -0.04 1.99 2.02 1j1nB1 GLU 422 HG2 0.01 0.09 0.04 -0.04 2.34 2.43 1j1nB1 GLU 422 HG3 0.02 -0.00 0.02 -0.04 2.34 2.34 1j1nB1 GLY 423 H -2.07 -0.08 -0.20 -0.55 8.43 5.54 1j1nB1 GLY 423 HA2 -0.97 -0.09 0.25 -0.51 4.01 2.69 1j1nB1 GLY 423 HA3 -0.36 0.25 0.59 -0.51 4.01 3.97 1j1nB1 VAL 424 H -0.09 0.16 0.15 -0.55 8.24 7.91 1j1nB1 VAL 424 HA 0.06 0.26 0.80 -0.75 4.13 4.49 1j1nB1 VAL 424 HB 0.09 -0.01 -0.13 -0.04 2.12 2.04 1j1nB1 VAL 424 HG13 0.30 0.01 -0.22 -0.04 0.97 1.02 1j1nB1 VAL 424 HG23 -0.02 -0.04 -0.09 -0.04 0.95 0.77 1j1nB1 ASN 425 H 0.01 0.22 -0.02 -0.55 8.53 8.19 1j1nB1 ASN 425 HA -0.04 0.22 0.82 -0.75 4.76 5.01 1j1nB1 ASN 425 HB2 -0.04 -0.02 0.16 -0.04 2.88 2.95 1j1nB1 ASN 425 HB3 -0.04 0.07 0.01 -0.04 2.79 2.79 1j1nB1 ASN 425 HD21 -0.06 0.03 -0.27 -0.04 7.03 6.69 1j1nB1 ASN 425 HD22 -0.04 0.10 -0.18 -0.04 7.74 7.58 1j1nB1 MET 426 H -0.05 0.21 0.01 -0.55 8.47 8.09 1j1nB1 MET 426 HA -0.01 0.09 0.58 -0.75 4.52 4.42 1j1nB1 MET 426 HB2 -0.05 0.04 0.02 -0.04 2.15 2.12 1j1nB1 MET 426 HB3 -0.02 -0.13 0.03 -0.04 2.03 1.87 1j1nB1 MET 426 HG2 -0.03 0.05 -0.14 -0.04 2.63 2.48 1j1nB1 MET 426 HG3 -0.08 0.03 -0.16 -0.04 2.56 2.31 1j1nB1 MET 426 HE3 -0.43 0.01 -0.02 -0.04 2.10 1.62 1j1nB1 THR 427 H 0.00 0.03 0.19 -0.55 8.28 7.95 1j1nB1 THR 427 HA 0.00 0.31 0.62 -0.75 4.39 4.57 1j1nB1 THR 427 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 1j1nB1 THR 427 HG23 0.00 0.06 0.07 -0.04 1.22 1.31 1j1nB1 ARG 428 H 0.02 0.26 0.15 -0.55 8.46 8.33 1j1nB1 ARG 428 HA 0.03 0.11 0.38 -0.75 4.34 4.11 1j1nB1 ARG 428 HB2 0.03 0.08 0.10 -0.04 1.90 2.06 1j1nB1 ARG 428 HB3 0.02 -0.04 0.14 -0.04 1.80 1.88 1j1nB1 ARG 428 HG2 0.02 -0.02 -0.26 -0.04 1.67 1.37 1j1nB1 ARG 428 HG3 0.03 0.02 0.01 -0.04 1.67 1.70 1j1nB1 ARG 428 HD2 0.02 0.05 -0.03 -0.04 3.22 3.22 1j1nB1 ARG 428 HD3 0.03 0.04 0.00 -0.04 3.22 3.25 1j1nB1 GLU 429 H 0.02 0.10 -0.11 -0.55 8.60 8.07 1j1nB1 GLU 429 HA 0.02 0.13 0.41 -0.75 4.29 4.09 1j1nB1 GLU 429 HB2 0.02 -0.03 0.06 -0.04 2.09 2.09 1j1nB1 GLU 429 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 1j1nB1 GLU 429 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1j1nB1 GLU 429 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1j1nB1 GLU 430 H 0.02 0.05 -0.26 -0.55 8.60 7.87 1j1nB1 GLU 430 HA 0.04 0.10 0.51 -0.75 4.29 4.18 1j1nB1 GLU 430 HB2 0.01 -0.07 0.17 -0.04 2.09 2.16 1j1nB1 GLU 430 HB3 0.01 0.04 0.00 -0.04 1.99 2.01 1j1nB1 GLU 430 HG2 0.02 0.04 0.10 -0.04 2.34 2.46 1j1nB1 GLU 430 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 1j1nB1 ARG 431 H 0.02 0.64 -0.15 -0.55 8.46 8.42 1j1nB1 ARG 431 HA 0.04 -0.02 0.38 -0.75 4.34 3.99 1j1nB1 ARG 431 HB2 0.00 0.07 0.01 -0.04 1.90 1.95 1j1nB1 ARG 431 HB3 0.04 0.14 0.08 -0.04 1.80 2.02 1j1nB1 ARG 431 HG2 0.05 0.03 -0.04 -0.04 1.67 1.67 1j1nB1 ARG 431 HG3 0.09 -0.08 -0.06 -0.04 1.67 1.58 1j1nB1 ARG 431 HD2 -0.14 -0.08 0.04 -0.04 3.22 2.99 1j1nB1 ARG 431 HD3 -0.05 0.08 0.01 -0.04 3.22 3.22 1j1nB1 ALA 432 H 0.04 0.41 -0.33 -0.55 8.40 7.97 1j1nB1 ALA 432 HA 0.03 0.04 0.41 -0.75 4.34 4.06 1j1nB1 ALA 432 HB3 0.00 0.06 0.08 -0.04 1.41 1.51 1j1nB1 ILE 433 H 0.05 0.35 -0.30 -0.55 8.25 7.81 1j1nB1 ILE 433 HA -0.04 0.07 0.46 -0.75 4.18 3.91 1j1nB1 ILE 433 HB 0.10 0.18 0.18 -0.04 1.89 2.31 1j1nB1 ILE 433 HG12 0.05 0.18 0.13 -0.04 1.49 1.81 1j1nB1 ILE 433 HG13 0.08 -0.03 0.04 -0.04 1.21 1.26 1j1nB1 ILE 433 HG23 0.23 -0.02 -0.17 -0.04 0.93 0.93 1j1nB1 ILE 433 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.89 1j1nB1 TYR 434 H 0.20 0.38 -0.08 -0.55 8.29 8.24 1j1nB1 TYR 434 HA 0.13 -0.06 0.46 -0.75 4.56 4.34 1j1nB1 TYR 434 HB2 0.00 -0.01 0.12 -0.04 3.06 3.14 1j1nB1 TYR 434 HB3 0.04 0.18 0.22 -0.04 2.98 3.38 1j1nB1 TYR 434 HD2 -0.03 0.05 -0.09 -0.04 7.15 7.03 1j1nB1 TYR 434 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.69 1j1nB1 ASP 435 H 0.19 0.67 -0.12 -0.55 8.40 8.60 1j1nB1 ASP 435 HA 0.08 -0.05 0.40 -0.75 4.63 4.31 1j1nB1 ASP 435 HB2 0.04 0.10 0.11 -0.04 2.71 2.93 1j1nB1 ASP 435 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 1j1nB1 LYS 436 H -0.10 0.33 -0.40 -0.55 8.42 7.69 1j1nB1 LYS 436 HA -0.18 0.07 0.54 -0.75 4.32 3.99 1j1nB1 LYS 436 HB2 -0.28 0.05 0.13 -0.04 1.87 1.73 1j1nB1 LYS 436 HB3 -0.65 0.06 0.21 -0.04 1.79 1.36 1j1nB1 LYS 436 HG2 -1.32 0.00 -0.16 -0.04 1.46 -0.06 1j1nB1 LYS 436 HG3 -0.35 -0.03 0.08 -0.04 1.46 1.12 1j1nB1 LYS 436 HD2 -0.24 -0.01 0.00 -0.04 1.69 1.41 1j1nB1 LYS 436 HD3 -0.54 -0.03 -0.00 -0.04 1.68 1.06 1j1nB1 LYS 436 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.88 1j1nB1 LYS 436 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.87 1j1nB1 TYR 437 H -0.04 0.33 -0.04 -0.55 8.29 7.99 1j1nB1 TYR 437 HA -0.03 0.25 1.20 -0.75 4.56 5.23 1j1nB1 TYR 437 HB2 0.05 -0.05 0.07 -0.04 3.06 3.09 1j1nB1 TYR 437 HB3 0.01 0.20 0.12 -0.04 2.98 3.28 1j1nB1 TYR 437 HD2 0.00 0.01 -0.01 -0.04 7.15 7.11 1j1nB1 TYR 437 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.75 1j1nB1 TRP 438 H 0.11 0.53 0.21 -0.55 7.97 8.27 1j1nB1 TRP 438 HA -0.09 -0.01 0.36 -0.75 4.62 4.13 1j1nB1 TRP 438 HB2 -0.46 -0.02 0.18 -0.04 3.23 2.89 1j1nB1 TRP 438 HB3 -0.72 0.11 0.17 -0.04 3.23 2.75 1j1nB1 TRP 438 HD1 -0.21 0.01 -0.06 -0.04 7.22 6.93 1j1nB1 TRP 438 HE1 0.14 0.02 -0.04 -0.04 10.20 10.28 1j1nB1 TRP 438 HE3 -0.05 0.00 0.06 -0.04 7.59 7.56 1j1nB1 TRP 438 HZ2 -0.09 0.20 0.06 -0.04 7.44 7.56 1j1nB1 TRP 438 HZ3 -0.51 -0.02 -0.07 -0.04 7.13 6.49 1j1nB1 TRP 438 HH2 -0.69 0.03 0.00 -0.04 7.19 6.50 1j1nB1 ALA 439 H -0.18 0.26 -0.11 -0.55 8.40 7.82 1j1nB1 ALA 439 HA -0.64 0.01 0.38 -0.75 4.34 3.33 1j1nB1 ALA 439 HB3 -0.17 0.03 0.04 -0.04 1.41 1.27 1j1nB1 ASP 440 H -0.14 0.24 -0.32 -0.55 8.40 7.63 1j1nB1 ASP 440 HA -0.13 0.02 0.44 -0.75 4.63 4.21 1j1nB1 ASP 440 HB2 -0.04 0.02 0.12 -0.04 2.71 2.77 1j1nB1 ASP 440 HB3 -0.01 0.21 0.19 -0.04 2.70 3.04 1j1nB1 VAL 441 H -0.15 0.59 -0.02 -0.55 8.24 8.11 1j1nB1 VAL 441 HA -0.09 0.03 0.43 -0.75 4.13 3.75 1j1nB1 VAL 441 HB 0.01 0.09 0.14 -0.04 2.12 2.32 1j1nB1 VAL 441 HG13 -0.02 -0.04 -0.12 -0.04 0.97 0.75 1j1nB1 VAL 441 HG23 0.01 0.04 -0.05 -0.04 0.95 0.90 1j1nB1 ARG 442 H -0.95 0.70 -0.06 -0.55 8.46 7.60 1j1nB1 ARG 442 HA -0.74 -0.01 0.39 -0.75 4.34 3.22 1j1nB1 ARG 442 HB2 -2.29 0.04 0.10 -0.04 1.90 -0.29 1j1nB1 ARG 442 HB3 -0.86 0.10 0.12 -0.04 1.80 1.11 1j1nB1 ARG 442 HG2 -0.43 -0.05 -0.13 -0.04 1.67 1.02 1j1nB1 ARG 442 HG3 -0.50 -0.00 0.05 -0.04 1.67 1.17 1j1nB1 ARG 442 HD2 -0.42 0.00 -0.02 -0.04 3.22 2.73 1j1nB1 ARG 442 HD3 -0.33 -0.02 -0.03 -0.04 3.22 2.79 1j1nB1 THR 443 H -0.35 0.53 -0.17 -0.55 8.28 7.75 1j1nB1 THR 443 HA -0.18 -0.01 0.45 -0.75 4.39 3.89 1j1nB1 THR 443 HB -0.12 0.15 0.17 -0.04 4.32 4.48 1j1nB1 THR 443 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.02 1j1nB1 TYR 444 H -0.04 0.54 -0.15 -0.55 8.29 8.09 1j1nB1 TYR 444 HA -0.09 0.01 0.43 -0.75 4.56 4.15 1j1nB1 TYR 444 HB2 -0.10 0.03 0.10 -0.04 3.06 3.05 1j1nB1 TYR 444 HB3 -0.14 0.13 0.18 -0.04 2.98 3.11 1j1nB1 TYR 444 HD2 -0.10 0.02 -0.05 -0.04 7.15 6.97 1j1nB1 TYR 444 HE2 -0.13 0.03 -0.03 -0.04 6.85 6.67 1j1nB1 MET 445 H -0.14 0.64 -0.12 -0.55 8.47 8.31 1j1nB1 MET 445 HA -0.06 0.01 0.39 -0.75 4.52 4.10 1j1nB1 MET 445 HB2 -0.41 0.13 0.18 -0.04 2.15 2.02 1j1nB1 MET 445 HB3 -0.18 -0.07 -0.02 -0.04 2.03 1.72 1j1nB1 MET 445 HG2 0.13 -0.03 -0.02 -0.04 2.63 2.67 1j1nB1 MET 445 HG3 -0.09 0.27 0.03 -0.04 2.56 2.72 1j1nB1 MET 445 HE3 -0.23 -0.01 -0.16 -0.04 2.10 1.66 1j1nB1 TYR 446 H -0.16 0.60 -0.10 -0.55 8.29 8.08 1j1nB1 TYR 446 HA -0.10 -0.03 0.41 -0.75 4.56 4.09 1j1nB1 TYR 446 HB2 -0.26 0.06 0.13 -0.04 3.06 2.94 1j1nB1 TYR 446 HB3 -0.14 0.11 0.12 -0.04 2.98 3.03 1j1nB1 TYR 446 HD2 -0.02 0.02 -0.12 -0.04 7.15 7.00 1j1nB1 TYR 446 HE2 0.27 -0.03 -0.04 -0.04 6.85 7.01 1j1nB1 GLU 447 H -0.07 0.55 -0.18 -0.55 8.60 8.36 1j1nB1 GLU 447 HA -0.07 0.00 0.41 -0.75 4.29 3.89 1j1nB1 GLU 447 HB2 -0.17 0.11 0.15 -0.04 2.09 2.14 1j1nB1 GLU 447 HB3 -0.10 -0.05 0.02 -0.04 1.99 1.82 1j1nB1 GLU 447 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.26 1j1nB1 GLU 447 HG3 -0.02 0.41 0.15 -0.04 2.34 2.84 1j1nB1 MET 448 H -0.46 0.60 -0.12 -0.55 8.47 7.95 1j1nB1 MET 448 HA -0.61 0.01 0.42 -0.75 4.52 3.58 1j1nB1 MET 448 HB2 -0.77 0.12 0.15 -0.04 2.15 1.61 1j1nB1 MET 448 HB3 -1.51 -0.07 -0.03 -0.04 2.03 0.38 1j1nB1 MET 448 HG2 -1.08 0.15 0.06 -0.04 2.63 1.73 1j1nB1 MET 448 HG3 -0.75 -0.05 -0.02 -0.04 2.56 1.71 1j1nB1 MET 448 HE3 -0.41 -0.02 -0.05 -0.04 2.10 1.58 1j1nB1 GLY 449 H -0.29 0.68 -0.10 -0.55 8.43 8.18 1j1nB1 GLY 449 HA2 0.02 -0.01 0.38 -0.51 4.01 3.89 1j1nB1 GLY 449 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 1j1nB1 GLN 450 H -0.19 0.64 -0.16 -0.55 8.47 8.22 1j1nB1 GLN 450 HA -0.26 -0.01 0.40 -0.75 4.36 3.74 1j1nB1 GLN 450 HB2 -0.51 0.06 0.12 -0.04 2.15 1.77 1j1nB1 GLN 450 HB3 -0.35 0.11 0.10 -0.04 2.02 1.84 1j1nB1 GLN 450 HG2 -0.74 -0.01 -0.08 -0.04 2.40 1.53 1j1nB1 GLN 450 HG3 -2.85 -0.06 0.04 -0.04 2.39 -0.51 1j1nB1 GLN 450 HE21 -0.12 0.01 -0.03 -0.04 6.97 6.78 1j1nB1 GLN 450 HE22 -0.34 0.00 -0.03 -0.04 7.69 7.28 1j1nB1 ALA 451 H -0.26 0.48 -0.21 -0.55 8.40 7.86 1j1nB1 ALA 451 HA -0.11 -0.00 0.39 -0.75 4.34 3.85 1j1nB1 ALA 451 HB3 -0.20 0.03 0.04 -0.04 1.41 1.24 1j1nB1 TRP 452 H -0.08 0.53 -0.22 -0.55 7.97 7.64 1j1nB1 TRP 452 HA -0.04 0.20 0.46 -0.75 4.62 4.49 1j1nB1 TRP 452 HB2 -0.01 0.12 0.14 -0.04 3.23 3.44 1j1nB1 TRP 452 HB3 -0.07 -0.07 -0.02 -0.04 3.23 3.03 1j1nB1 TRP 452 HD1 -0.02 0.14 -0.42 -0.04 7.22 6.88 1j1nB1 TRP 452 HE1 0.01 -0.02 -0.28 -0.04 10.20 9.88 1j1nB1 TRP 452 HE3 -0.04 0.02 -0.05 -0.04 7.59 7.47 1j1nB1 TRP 452 HZ2 -0.15 -0.02 -0.15 -0.04 7.44 7.08 1j1nB1 TRP 452 HZ3 0.14 0.01 -0.08 -0.04 7.13 7.16 1j1nB1 TRP 452 HH2 -1.42 0.01 -0.07 -0.04 7.19 5.67 1j1nB1 VAL 453 H 0.17 0.50 -0.09 -0.55 8.24 8.27 1j1nB1 VAL 453 HA 0.03 0.00 0.41 -0.75 4.13 3.82 1j1nB1 VAL 453 HB 0.14 0.05 0.15 -0.04 2.12 2.42 1j1nB1 VAL 453 HG13 -0.19 -0.01 -0.14 -0.04 0.97 0.59 1j1nB1 VAL 453 HG23 0.08 0.03 -0.03 -0.04 0.95 0.98 1j1nB1 MET 454 H -0.13 0.59 -0.05 -0.55 8.47 8.33 1j1nB1 MET 454 HA -0.57 0.10 0.45 -0.75 4.52 3.75 1j1nB1 MET 454 HB2 -0.11 -0.01 0.10 -0.04 2.15 2.08 1j1nB1 MET 454 HB3 -0.04 -0.03 0.12 -0.04 2.03 2.04 1j1nB1 MET 454 HG2 -0.21 0.02 0.04 -0.04 2.63 2.44 1j1nB1 MET 454 HG3 -0.24 0.06 0.09 -0.04 2.56 2.43 1j1nB1 MET 454 HE3 0.12 0.01 0.03 -0.04 2.10 2.22 1j1nB1 GLY 455 H 0.03 0.23 -0.67 -0.55 8.43 7.47 1j1nB1 GLY 455 HA2 0.07 0.04 0.29 -0.51 4.01 3.91 1j1nB1 GLY 455 HA3 0.08 0.09 0.46 -0.51 4.01 4.13 1j1nB1 THR 456 H 0.03 0.29 -0.09 -0.55 8.28 7.96 1j1nB1 THR 456 HA 0.04 0.13 0.55 -0.75 4.39 4.36 1j1nB1 THR 456 HB 0.01 -0.05 0.08 -0.04 4.32 4.33 1j1nB1 THR 456 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 1j1nB1 LYS 457 H 0.12 0.37 -0.28 -0.55 8.42 8.08 1j1nB1 LYS 457 HA 0.11 0.11 0.60 -0.75 4.32 4.39 1j1nB1 LYS 457 HB2 0.15 -0.05 -0.23 -0.04 1.87 1.70 1j1nB1 LYS 457 HB3 0.25 -0.01 -0.13 -0.04 1.79 1.86 1j1nB1 LYS 457 HG2 0.06 0.10 -0.03 -0.04 1.46 1.54 1j1nB1 LYS 457 HG3 0.01 -0.04 -0.45 -0.04 1.46 0.94 1j1nB1 LYS 457 HD2 -0.12 -0.02 -0.09 -0.04 1.69 1.42 1j1nB1 LYS 457 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.59 1j1nB1 LYS 457 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1j1nB1 LYS 457 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 1j1nB1 ASP 458 H 0.13 0.14 0.03 -0.55 8.40 8.15 1j1nB1 ASP 458 HA 0.03 0.20 0.66 -0.75 4.63 4.77 1j1nB1 ASP 458 HB2 0.03 0.15 0.04 -0.04 2.71 2.88 1j1nB1 ASP 458 HB3 0.04 -0.06 0.08 -0.04 2.70 2.73 1j1nB1 VAL 459 H -0.24 0.25 0.15 -0.55 8.24 7.86 1j1nB1 VAL 459 HA -1.09 0.11 0.29 -0.75 4.13 2.68 1j1nB1 VAL 459 HB -0.46 -0.07 0.16 -0.04 2.12 1.71 1j1nB1 VAL 459 HG13 -0.82 0.06 -0.11 -0.04 0.97 0.06 1j1nB1 VAL 459 HG23 -0.79 0.04 -0.05 -0.04 0.95 0.10 1j1nB1 ASP 460 H -0.21 0.16 0.00 -0.55 8.40 7.80 1j1nB1 ASP 460 HA -0.10 0.07 0.40 -0.75 4.63 4.25 1j1nB1 ASP 460 HB2 -0.10 -0.01 0.09 -0.04 2.71 2.65 1j1nB1 ASP 460 HB3 -0.06 0.06 -0.03 -0.04 2.70 2.62 1j1nB1 LYS 461 H -0.00 0.07 -0.30 -0.55 8.42 7.63 1j1nB1 LYS 461 HA 0.06 0.10 0.44 -0.75 4.32 4.16 1j1nB1 LYS 461 HB2 0.06 0.02 0.02 -0.04 1.87 1.92 1j1nB1 LYS 461 HB3 0.06 0.04 0.08 -0.04 1.79 1.93 1j1nB1 LYS 461 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 1j1nB1 LYS 461 HG3 -0.00 -0.09 0.00 -0.04 1.46 1.33 1j1nB1 LYS 461 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1j1nB1 LYS 461 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1j1nB1 LYS 461 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1j1nB1 LYS 461 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1j1nB1 THR 462 H 0.16 0.39 -0.39 -0.55 8.28 7.89 1j1nB1 THR 462 HA 0.19 0.19 1.05 -0.75 4.39 5.07 1j1nB1 THR 462 HB 0.33 -0.09 0.10 -0.04 4.32 4.62 1j1nB1 THR 462 HG23 0.19 -0.01 -0.12 -0.04 1.22 1.24 1j1nB1 TRP 463 H 0.32 0.37 -0.04 -0.55 7.97 8.07 1j1nB1 TRP 463 HA 0.28 0.06 0.40 -0.75 4.62 4.60 1j1nB1 TRP 463 HB2 -0.10 0.14 0.11 -0.04 3.23 3.34 1j1nB1 TRP 463 HB3 0.03 0.03 0.13 -0.04 3.23 3.38 1j1nB1 TRP 463 HD1 0.08 0.01 -0.15 -0.04 7.22 7.12 1j1nB1 TRP 463 HE1 0.13 -0.00 -0.06 -0.04 10.20 10.23 1j1nB1 TRP 463 HE3 -0.35 0.04 -0.02 -0.04 7.59 7.21 1j1nB1 TRP 463 HZ2 0.25 0.04 -0.43 -0.04 7.44 7.26 1j1nB1 TRP 463 HZ3 0.08 0.04 -0.10 -0.04 7.13 7.11 1j1nB1 TRP 463 HH2 0.42 0.13 -0.25 -0.04 7.19 7.45 1j1nB1 ASP 464 H 0.25 0.23 -0.15 -0.55 8.40 8.18 1j1nB1 ASP 464 HA 0.07 0.07 0.44 -0.75 4.63 4.46 1j1nB1 ASP 464 HB2 0.12 0.04 0.05 -0.04 2.71 2.87 1j1nB1 ASP 464 HB3 0.08 0.03 -0.02 -0.04 2.70 2.74 1j1nB1 GLU 465 H 0.14 0.15 -0.31 -0.55 8.60 8.03 1j1nB1 GLU 465 HA 0.06 0.04 0.42 -0.75 4.29 4.06 1j1nB1 GLU 465 HB2 0.11 0.01 0.11 -0.04 2.09 2.28 1j1nB1 GLU 465 HB3 0.18 0.17 0.16 -0.04 1.99 2.46 1j1nB1 GLU 465 HG2 0.13 -0.02 -0.21 -0.04 2.34 2.20 1j1nB1 GLU 465 HG3 0.07 -0.02 0.03 -0.04 2.34 2.38 1j1nB1 TYR 466 H 0.26 0.65 -0.10 -0.55 8.29 8.54 1j1nB1 TYR 466 HA 0.20 0.00 0.39 -0.75 4.56 4.39 1j1nB1 TYR 466 HB2 0.29 0.03 0.07 -0.04 3.06 3.41 1j1nB1 TYR 466 HB3 -0.13 0.15 0.21 -0.04 2.98 3.18 1j1nB1 TYR 466 HD2 -0.69 0.01 -0.03 -0.04 7.15 6.40 1j1nB1 TYR 466 HE2 -0.15 0.07 0.00 -0.04 6.85 6.74 1j1nB1 GLN 467 H -0.16 0.59 -0.14 -0.55 8.47 8.21 1j1nB1 GLN 467 HA -0.28 -0.01 0.43 -0.75 4.36 3.75 1j1nB1 GLN 467 HB2 -0.12 0.11 0.18 -0.04 2.15 2.28 1j1nB1 GLN 467 HB3 -0.07 -0.06 0.01 -0.04 2.02 1.87 1j1nB1 GLN 467 HG2 -0.90 0.13 0.06 -0.04 2.40 1.65 1j1nB1 GLN 467 HG3 -0.09 -0.05 0.01 -0.04 2.39 2.22 1j1nB1 GLN 467 HE21 0.17 0.18 0.11 -0.04 6.97 7.39 1j1nB1 GLN 467 HE22 -0.64 -0.04 -0.05 -0.04 7.69 6.92 1j1nB1 ARG 468 H -0.04 0.52 -0.19 -0.55 8.46 8.20 1j1nB1 ARG 468 HA -0.04 -0.01 0.44 -0.75 4.34 3.97 1j1nB1 ARG 468 HB2 -0.02 0.17 0.21 -0.04 1.90 2.21 1j1nB1 ARG 468 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.70 1j1nB1 ARG 468 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 1j1nB1 ARG 468 HG3 0.00 0.22 0.07 -0.04 1.67 1.92 1j1nB1 ARG 468 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1j1nB1 ARG 468 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1j1nB1 GLN 469 H -0.09 0.59 -0.15 -0.55 8.47 8.27 1j1nB1 GLN 469 HA -0.22 0.00 0.37 -0.75 4.36 3.76 1j1nB1 GLN 469 HB2 -0.18 0.17 0.17 -0.04 2.15 2.27 1j1nB1 GLN 469 HB3 -0.90 -0.05 -0.03 -0.04 2.02 1.00 1j1nB1 GLN 469 HG2 -0.13 -0.04 0.02 -0.04 2.40 2.20 1j1nB1 GLN 469 HG3 -0.02 0.01 -0.04 -0.04 2.39 2.29 1j1nB1 GLN 469 HE21 -0.10 -0.00 -0.03 -0.04 6.97 6.80 1j1nB1 GLN 469 HE22 0.03 0.00 -0.04 -0.04 7.69 7.64 1j1nB1 LEU 470 H -0.23 0.56 -0.12 -0.55 8.37 8.03 1j1nB1 LEU 470 HA -0.20 0.01 0.38 -0.75 4.35 3.79 1j1nB1 LEU 470 HB2 -0.09 0.14 0.14 -0.04 1.64 1.79 1j1nB1 LEU 470 HB3 -0.25 -0.15 0.03 -0.04 1.64 1.22 1j1nB1 LEU 470 HG -0.73 0.32 0.01 -0.04 1.64 1.20 1j1nB1 LEU 470 HD13 -0.37 -0.01 -0.05 -0.04 0.93 0.47 1j1nB1 LEU 470 HD23 -0.26 -0.03 -0.05 -0.04 0.89 0.51 1j1nB1 LYS 471 H -0.02 0.54 -0.23 -0.55 8.42 8.16 1j1nB1 LYS 471 HA 0.17 -0.16 0.51 -0.75 4.32 4.08 1j1nB1 LYS 471 HB2 0.08 0.02 0.14 -0.04 1.87 2.06 1j1nB1 LYS 471 HB3 -0.01 0.19 0.21 -0.04 1.79 2.13 1j1nB1 LYS 471 HG2 -0.02 0.04 -0.16 -0.04 1.46 1.28 1j1nB1 LYS 471 HG3 0.05 -0.12 0.05 -0.04 1.46 1.40 1j1nB1 LYS 471 HD2 -0.04 0.04 0.01 -0.04 1.69 1.66 1j1nB1 LYS 471 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1j1nB1 LYS 471 HE2 -0.16 -0.06 0.00 -0.04 2.99 2.73 1j1nB1 LYS 471 HE3 -0.15 0.03 0.01 -0.04 2.99 2.84 1j1nB1 LEU 472 H -0.10 0.63 0.06 -0.55 8.37 8.41 1j1nB1 LEU 472 HA -0.11 0.05 0.49 -0.75 4.35 4.04 1j1nB1 LEU 472 HB2 -0.09 -0.02 0.14 -0.04 1.64 1.64 1j1nB1 LEU 472 HB3 -0.07 -0.03 0.11 -0.04 1.64 1.61 1j1nB1 LEU 472 HG -0.14 0.12 0.11 -0.04 1.64 1.69 1j1nB1 LEU 472 HD13 -0.15 0.00 -0.18 -0.04 0.93 0.56 1j1nB1 LEU 472 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 1j1nB1 ARG 473 H -0.18 0.26 -0.63 -0.55 8.46 7.35 1j1nB1 ARG 473 HA -0.19 0.16 0.77 -0.75 4.34 4.33 1j1nB1 ARG 473 HB2 -0.21 0.09 0.10 -0.04 1.90 1.84 1j1nB1 ARG 473 HB3 -0.14 -0.10 0.09 -0.04 1.80 1.61 1j1nB1 ARG 473 HG2 -0.17 -0.02 -0.01 -0.04 1.67 1.43 1j1nB1 ARG 473 HG3 -0.25 0.02 -0.09 -0.04 1.67 1.30 1j1nB1 ARG 473 HD2 -0.53 -0.00 -0.17 -0.04 3.22 2.48 1j1nB1 ARG 473 HD3 -0.25 -0.04 -0.09 -0.04 3.22 2.80 1j1nB1 GLY 474 H -0.25 0.42 -0.29 -0.55 8.43 7.77 1j1nB1 GLY 474 HA2 -0.36 0.02 0.33 -0.51 4.01 3.49 1j1nB1 GLY 474 HA3 -0.97 0.15 0.50 -0.51 4.01 3.18 1j1nB1 LEU 475 H -0.15 0.61 0.03 -0.55 8.37 8.31 1j1nB1 LEU 475 HA 0.01 0.04 0.33 -0.75 4.35 3.98 1j1nB1 LEU 475 HB2 -0.14 0.05 0.09 -0.04 1.64 1.60 1j1nB1 LEU 475 HB3 -0.41 0.04 0.04 -0.04 1.64 1.26 1j1nB1 LEU 475 HG -0.49 -0.03 -0.35 -0.04 1.64 0.72 1j1nB1 LEU 475 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1j1nB1 LEU 475 HD23 -0.34 0.00 -0.07 -0.04 0.89 0.44 1j1nB1 TYR 476 H -0.08 0.22 -0.12 -0.55 8.29 7.76 1j1nB1 TYR 476 HA 0.03 0.07 0.49 -0.75 4.56 4.39 1j1nB1 TYR 476 HB2 -0.02 0.05 0.05 -0.04 3.06 3.10 1j1nB1 TYR 476 HB3 0.00 0.04 0.05 -0.04 2.98 3.03 1j1nB1 TYR 476 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.08 1j1nB1 TYR 476 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.81 1j1nB1 GLN 477 H 0.03 0.23 -0.34 -0.55 8.47 7.84 1j1nB1 GLN 477 HA 0.07 0.10 0.55 -0.75 4.36 4.33 1j1nB1 GLN 477 HB2 0.03 0.01 0.09 -0.04 2.15 2.23 1j1nB1 GLN 477 HB3 0.08 0.13 0.08 -0.04 2.02 2.28 1j1nB1 GLN 477 HG2 0.11 -0.05 -0.05 -0.04 2.40 2.36 1j1nB1 GLN 477 HG3 0.07 -0.01 0.07 -0.04 2.39 2.48 1j1nB1 GLN 477 HE21 0.11 0.03 -0.00 -0.04 6.97 7.07 1j1nB1 GLN 477 HE22 0.08 -0.03 -0.00 -0.04 7.69 7.70 1j1nB1 VAL 478 H 0.07 0.53 -0.09 -0.55 8.24 8.20 1j1nB1 VAL 478 HA 0.11 0.01 0.38 -0.75 4.13 3.88 1j1nB1 VAL 478 HB 0.09 0.17 0.17 -0.04 2.12 2.51 1j1nB1 VAL 478 HG13 0.04 -0.03 -0.09 -0.04 0.97 0.84 1j1nB1 VAL 478 HG23 0.23 0.06 -0.05 -0.04 0.95 1.15 1j1nB1 LEU 479 H 0.02 0.54 -0.13 -0.55 8.37 8.26 1j1nB1 LEU 479 HA -0.10 -0.01 0.34 -0.75 4.35 3.83 1j1nB1 LEU 479 HB2 0.07 0.07 0.12 -0.04 1.64 1.86 1j1nB1 LEU 479 HB3 0.04 0.06 -0.04 -0.04 1.64 1.65 1j1nB1 LEU 479 HG 0.06 0.09 -0.02 -0.04 1.64 1.73 1j1nB1 LEU 479 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1j1nB1 LEU 479 HD23 0.12 0.02 -0.27 -0.04 0.89 0.71 1j1nB1 GLN 480 H 0.05 0.41 -0.33 -0.55 8.47 8.06 1j1nB1 GLN 480 HA 0.03 0.03 0.45 -0.75 4.36 4.12 1j1nB1 GLN 480 HB2 0.06 0.05 0.16 -0.04 2.15 2.37 1j1nB1 GLN 480 HB3 0.05 0.13 0.20 -0.04 2.02 2.37 1j1nB1 GLN 480 HG2 0.04 -0.03 -0.22 -0.04 2.40 2.15 1j1nB1 GLN 480 HG3 0.03 -0.02 0.05 -0.04 2.39 2.41 1j1nB1 GLN 480 HE21 0.03 0.00 -0.00 -0.04 6.97 6.95 1j1nB1 GLN 480 HE22 0.03 -0.00 0.00 -0.04 7.69 7.68 1j1nB1 MET 481 H 0.03 0.53 -0.15 -0.55 8.47 8.34 1j1nB1 MET 481 HA 0.03 0.02 0.47 -0.75 4.52 4.27 1j1nB1 MET 481 HB2 0.04 0.15 0.19 -0.04 2.15 2.48 1j1nB1 MET 481 HB3 0.03 -0.15 0.09 -0.04 2.03 1.96 1j1nB1 MET 481 HG2 0.07 0.31 0.13 -0.04 2.63 3.10 1j1nB1 MET 481 HG3 0.07 -0.01 0.12 -0.04 2.56 2.70 1j1nB1 MET 481 HE3 0.04 0.03 -0.07 -0.04 2.10 2.07 1j1nB1 MET 482 H -0.04 0.57 -0.16 -0.55 8.47 8.29 1j1nB1 MET 482 HA -0.04 -0.01 0.42 -0.75 4.52 4.14 1j1nB1 MET 482 HB2 -0.19 0.11 0.11 -0.04 2.15 2.15 1j1nB1 MET 482 HB3 -0.15 -0.06 -0.02 -0.04 2.03 1.75 1j1nB1 MET 482 HG2 -0.21 -0.05 -0.02 -0.04 2.63 2.31 1j1nB1 MET 482 HG3 -0.17 0.14 0.02 -0.04 2.56 2.51 1j1nB1 MET 482 HE3 -0.46 -0.01 -0.05 -0.04 2.10 1.54 1j1nB1 GLN 483 H -0.01 0.56 -0.20 -0.55 8.47 8.28 1j1nB1 GLN 483 HA 0.05 -0.02 0.47 -0.75 4.36 4.11 1j1nB1 GLN 483 HB2 -0.01 0.05 0.16 -0.04 2.15 2.32 1j1nB1 GLN 483 HB3 0.03 0.13 0.20 -0.04 2.02 2.33 1j1nB1 GLN 483 HG2 0.02 0.00 0.03 -0.04 2.40 2.42 1j1nB1 GLN 483 HG3 0.06 -0.01 -0.10 -0.04 2.39 2.30 1j1nB1 GLN 483 HE21 0.01 0.44 0.25 -0.04 6.97 7.63 1j1nB1 GLN 483 HE22 0.13 -0.06 0.10 -0.04 7.69 7.82 1j1nB1 GLN 484 H 0.04 0.48 -0.18 -0.55 8.47 8.26 1j1nB1 GLN 484 HA 0.05 0.04 0.43 -0.75 4.36 4.13 1j1nB1 GLN 484 HB2 0.03 0.09 0.18 -0.04 2.15 2.40 1j1nB1 GLN 484 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 1j1nB1 GLN 484 HG2 0.03 -0.04 0.05 -0.04 2.40 2.40 1j1nB1 GLN 484 HG3 0.03 0.37 0.16 -0.04 2.39 2.91 1j1nB1 GLN 484 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.89 1j1nB1 GLN 484 HE22 0.03 0.01 -0.02 -0.04 7.69 7.66 1j1nB1 ALA 485 H 0.04 0.38 -0.20 -0.55 8.40 8.07 1j1nB1 ALA 485 HA 0.02 0.09 0.41 -0.75 4.34 4.11 1j1nB1 ALA 485 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.26 1j1nB1 TYR 486 H 0.19 0.54 -0.18 -0.55 8.29 8.29 1j1nB1 TYR 486 HA 0.19 0.01 0.42 -0.75 4.56 4.42 1j1nB1 TYR 486 HB2 0.05 -0.01 0.07 -0.04 3.06 3.14 1j1nB1 TYR 486 HB3 0.03 0.11 0.18 -0.04 2.98 3.26 1j1nB1 TYR 486 HD2 0.03 0.05 -0.11 -0.04 7.15 7.07 1j1nB1 TYR 486 HE2 -0.34 0.02 -0.06 -0.04 6.85 6.43 1j1nB1 ASP 487 H 0.17 0.62 -0.09 -0.55 8.40 8.55 1j1nB1 ASP 487 HA 0.04 -0.06 0.40 -0.75 4.63 4.26 1j1nB1 ASP 487 HB2 0.07 0.12 0.13 -0.04 2.71 2.98 1j1nB1 ASP 487 HB3 0.05 -0.05 -0.02 -0.04 2.70 2.64 1j1nB1 ARG 488 H 0.02 0.34 -0.37 -0.55 8.46 7.89 1j1nB1 ARG 488 HA -0.03 0.03 0.40 -0.75 4.34 3.99 1j1nB1 ARG 488 HB2 -0.00 0.01 0.15 -0.04 1.90 2.02 1j1nB1 ARG 488 HB3 -0.02 0.18 0.18 -0.04 1.80 2.09 1j1nB1 ARG 488 HG2 -0.05 0.03 -0.08 -0.04 1.67 1.53 1j1nB1 ARG 488 HG3 -0.03 -0.04 0.06 -0.04 1.67 1.62 1j1nB1 ARG 488 HD2 -0.02 0.08 0.04 -0.04 3.22 3.27 1j1nB1 ARG 488 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.11 1j1nB1 GLN 489 H -0.09 0.26 -0.20 -0.55 8.47 7.90 1j1nB1 GLN 489 HA -0.22 0.14 0.72 -0.75 4.36 4.25 1j1nB1 GLN 489 HB2 -0.18 -0.04 0.10 -0.04 2.15 1.98 1j1nB1 GLN 489 HB3 -0.26 0.00 0.17 -0.04 2.02 1.89 1j1nB1 GLN 489 HG2 -1.17 0.01 -0.19 -0.04 2.40 1.01 1j1nB1 GLN 489 HG3 -0.39 -0.00 0.05 -0.04 2.39 2.00 1j1nB1 GLN 489 HE21 -0.12 0.01 -0.06 -0.04 6.97 6.76 1j1nB1 GLN 489 HE22 -0.35 -0.01 -0.03 -0.04 7.69 7.26 1j1nB1 TYR 490 H -0.18 0.58 0.17 -0.55 8.29 8.31 1j1nB1 TYR 490 HA -0.16 0.23 1.03 -0.75 4.56 4.90 1j1nB1 TYR 490 HB2 -0.84 -0.01 0.01 -0.04 3.06 2.17 1j1nB1 TYR 490 HB3 -0.22 -0.06 0.08 -0.04 2.98 2.74 1j1nB1 TYR 490 HD2 -0.47 0.10 0.07 -0.04 7.15 6.81 1j1nB1 TYR 490 HE2 -0.05 -0.00 -0.01 -0.04 6.85 6.75 1j1nB1 LYS 491 H -0.06 0.35 0.06 -0.55 8.42 8.22 1j1nB1 LYS 491 HA 0.02 0.17 0.98 -0.75 4.32 4.73 1j1nB1 LYS 491 HB2 0.04 0.05 0.14 -0.04 1.87 2.05 1j1nB1 LYS 491 HB3 0.04 -0.19 0.18 -0.04 1.79 1.78 1j1nB1 LYS 491 HG2 0.10 0.05 -0.12 -0.04 1.46 1.45 1j1nB1 LYS 491 HG3 0.08 -0.04 -0.15 -0.04 1.46 1.31 1j1nB1 LYS 491 HD2 0.12 -0.02 0.03 -0.04 1.69 1.78 1j1nB1 LYS 491 HD3 0.09 -0.03 0.02 -0.04 1.68 1.72 1j1nB1 LYS 491 HE2 0.23 -0.08 0.01 -0.04 2.99 3.11 1j1nB1 LYS 491 HE3 0.43 0.01 0.02 -0.04 2.99 3.42 1j1nB1 ASN 492 H 0.02 0.05 0.06 -0.55 8.53 8.11 1j1nB1 ASN 492 HA 0.00 -0.01 0.19 -0.75 4.76 4.19 1j1nB1 ASN 492 HB2 -0.00 -0.02 0.05 -0.04 2.88 2.87 1j1nB1 ASN 492 HB3 0.01 -0.07 -0.02 -0.04 2.79 2.67 1j1nB1 ASN 492 HD21 -0.02 0.03 0.02 -0.04 7.03 7.02 1j1nB1 ASN 492 HD22 -0.02 -0.09 0.16 -0.04 7.74 7.74