============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 16 0.900 22.923 62.126 56.444 -99.200 -91.000 PHE 27 1.000 36.377 38.024 50.554 -99.200 -91.000 TYR 42 0.840 11.965 48.761 59.790 -99.200 -91.000 HIS 43 0.900 17.377 51.556 54.118 -99.200 -91.000 TRP 44 1.040 13.673 45.116 49.970 -99.200 -91.000 TRP6 44 1.020 12.660 45.616 47.891 -99.200 -91.000 PHE 52 1.000 33.337 42.454 51.804 -99.200 -91.000 TYR 53 0.840 27.282 37.060 56.442 -99.200 -91.000 TYR 66 0.840 32.560 25.919 62.270 -99.200 -91.000 HIS 70 0.900 32.260 27.343 44.840 -99.200 -91.000 PHE 72 1.000 28.545 27.736 42.083 -99.200 -91.000 PHE 75 1.000 25.383 40.164 40.098 -99.200 -91.000 PHE 76 1.000 26.026 29.090 39.241 -99.200 -91.000 TYR 77 0.840 18.678 29.589 39.876 -99.200 -91.000 TYR 85 0.840 28.694 23.307 32.391 -99.200 -91.000 TRP 91 1.040 29.891 32.538 35.411 -99.200 -91.000 TRP6 91 1.020 28.667 34.082 36.715 -99.200 -91.000 PHE 98 1.000 31.157 17.640 41.192 -99.200 -91.000 HIS 108 0.900 17.842 39.503 43.297 -99.200 -91.000 HIS 112 0.900 11.828 35.753 48.903 -99.200 -91.000 TRP 113 1.040 18.120 39.041 47.580 -99.200 -91.000 TRP6 113 1.020 20.013 38.364 46.332 -99.200 -91.000 TYR 127 0.840 13.971 27.409 47.668 -99.200 -91.000 HIS 136 0.900 9.207 20.617 45.169 -99.200 -91.000 TYR 145 0.840 26.753 24.266 37.856 -99.200 -91.000 TRP 163 1.040 23.765 13.533 43.888 -99.200 -91.000 TRP6 163 1.020 24.436 15.494 45.021 -99.200 -91.000 HIS 165 0.900 14.106 18.011 45.282 -99.200 -91.000 HIS 166 0.900 12.678 18.660 53.154 -99.200 -91.000 HIS 171 0.900 7.262 21.963 60.430 -99.200 -91.000 PHE 185 1.000 14.338 35.719 58.240 -99.200 -91.000 TYR 189 0.840 16.749 30.858 56.248 -99.200 -91.000 TYR 192 0.840 22.740 30.528 63.223 -99.200 -91.000 PHE 201 1.000 18.486 32.861 61.680 -99.200 -91.000 HIS 204 0.900 13.267 40.655 69.316 -99.200 -91.000 PHE 209 1.000 21.296 37.319 63.544 -99.200 -91.000 TRP 215 1.040 32.896 45.655 64.335 -99.200 -91.000 TRP6 215 1.020 34.201 43.684 64.293 -99.200 -91.000 HIS 219 0.900 36.634 46.528 62.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1th0B1 GLU 367 HA -0.05 -0.04 0.13 -0.75 4.29 3.58 1th0B1 GLU 367 HB2 -0.04 0.02 0.03 -0.04 2.09 2.06 1th0B1 GLU 367 HB3 -0.05 -0.02 -0.08 -0.04 1.99 1.80 1th0B1 GLU 367 HG2 -0.04 -0.07 0.05 -0.04 2.34 2.23 1th0B1 GLU 367 HG3 -0.04 0.02 0.07 -0.04 2.34 2.35 1th0B1 LEU 368 H -0.05 0.19 0.07 -0.55 8.37 8.02 1th0B1 LEU 368 HA -0.12 0.18 0.66 -0.75 4.35 4.31 1th0B1 LEU 368 HB2 -0.05 -0.04 -0.07 -0.04 1.64 1.44 1th0B1 LEU 368 HB3 -0.07 -0.05 -0.08 -0.04 1.64 1.40 1th0B1 LEU 368 HG -0.08 0.08 -0.40 -0.04 1.64 1.20 1th0B1 LEU 368 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1th0B1 LEU 368 HD23 -0.19 0.02 0.08 -0.04 0.89 0.76 1th0B1 THR 369 H -0.09 0.18 0.12 -0.55 8.28 7.94 1th0B1 THR 369 HA -0.03 -0.22 0.68 -0.75 4.39 4.07 1th0B1 THR 369 HB -0.01 0.00 0.23 -0.04 4.32 4.50 1th0B1 THR 369 HG23 -0.06 0.06 0.07 -0.04 1.22 1.24 1th0B1 GLU 370 H -0.01 0.25 0.28 -0.55 8.60 8.57 1th0B1 GLU 370 HA 0.00 0.20 0.56 -0.75 4.29 4.29 1th0B1 GLU 370 HB2 0.01 0.07 0.08 -0.04 2.09 2.20 1th0B1 GLU 370 HB3 -0.00 0.10 0.17 -0.04 1.99 2.22 1th0B1 GLU 370 HG2 0.00 0.09 0.04 -0.04 2.34 2.43 1th0B1 GLU 370 HG3 -0.00 -0.01 0.15 -0.04 2.34 2.43 1th0B1 ASP 371 H 0.02 0.10 -0.30 -0.55 8.40 7.68 1th0B1 ASP 371 HA 0.05 0.12 0.48 -0.75 4.63 4.53 1th0B1 ASP 371 HB2 0.04 -0.05 0.07 -0.04 2.71 2.73 1th0B1 ASP 371 HB3 0.09 0.07 -0.07 -0.04 2.70 2.75 1th0B1 MET 372 H 0.04 0.08 -0.16 -0.55 8.47 7.89 1th0B1 MET 372 HA 0.32 0.10 0.46 -0.75 4.52 4.65 1th0B1 MET 372 HB2 -0.04 0.11 0.18 -0.04 2.15 2.35 1th0B1 MET 372 HB3 -0.06 0.04 0.04 -0.04 2.03 2.01 1th0B1 MET 372 HG2 0.03 0.04 0.05 -0.04 2.63 2.71 1th0B1 MET 372 HG3 -0.08 -0.21 0.22 -0.04 2.56 2.45 1th0B1 MET 372 HE3 -0.22 -0.16 0.14 -0.04 2.10 1.82 1th0B1 GLU 373 H 0.03 0.63 -0.03 -0.55 8.60 8.68 1th0B1 GLU 373 HA 0.03 0.04 0.31 -0.75 4.29 3.92 1th0B1 GLU 373 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 1th0B1 GLU 373 HB3 0.01 0.01 -0.00 -0.04 1.99 1.96 1th0B1 GLU 373 HG2 -0.01 0.01 -0.13 -0.04 2.34 2.17 1th0B1 GLU 373 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 1th0B1 LYS 374 H 0.05 0.24 -0.62 -0.55 8.42 7.54 1th0B1 LYS 374 HA 0.03 0.03 0.45 -0.75 4.32 4.07 1th0B1 LYS 374 HB2 0.03 0.09 0.12 -0.04 1.87 2.07 1th0B1 LYS 374 HB3 0.05 0.08 0.10 -0.04 1.79 1.97 1th0B1 LYS 374 HG2 0.03 0.01 -0.13 -0.04 1.46 1.32 1th0B1 LYS 374 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1th0B1 LYS 374 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1th0B1 LYS 374 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1th0B1 LYS 374 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 1th0B1 LYS 374 HE3 0.03 0.02 -0.05 -0.04 2.99 2.94 1th0B1 GLU 375 H 0.10 0.52 -0.08 -0.55 8.60 8.59 1th0B1 GLU 375 HA 0.03 0.04 0.48 -0.75 4.29 4.09 1th0B1 GLU 375 HB2 0.13 0.05 0.16 -0.04 2.09 2.40 1th0B1 GLU 375 HB3 0.19 0.04 0.11 -0.04 1.99 2.28 1th0B1 GLU 375 HG2 -0.04 0.00 -0.03 -0.04 2.34 2.23 1th0B1 GLU 375 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.34 1th0B1 ILE 376 H 0.10 0.55 -0.25 -0.55 8.25 8.10 1th0B1 ILE 376 HA 0.04 0.06 0.41 -0.75 4.18 3.93 1th0B1 ILE 376 HB 0.05 0.06 0.13 -0.04 1.89 2.09 1th0B1 ILE 376 HG12 0.15 -0.02 -0.04 -0.04 1.49 1.54 1th0B1 ILE 376 HG13 0.22 0.14 -0.02 -0.04 1.21 1.51 1th0B1 ILE 376 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1th0B1 ILE 376 HD13 0.10 -0.05 -0.17 -0.04 0.88 0.71 1th0B1 SER 377 H 0.02 0.71 0.02 -0.55 8.46 8.66 1th0B1 SER 377 HA -0.02 -0.01 0.34 -0.75 4.49 4.04 1th0B1 SER 377 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 1th0B1 SER 377 HB3 -0.00 -0.05 0.00 -0.04 3.93 3.84 1th0B1 ASN 378 H 0.01 0.48 -0.36 -0.55 8.53 8.12 1th0B1 ASN 378 HA -0.00 -0.00 0.43 -0.75 4.76 4.42 1th0B1 ASN 378 HB2 -0.00 0.10 0.14 -0.04 2.88 3.08 1th0B1 ASN 378 HB3 -0.01 -0.02 -0.04 -0.04 2.79 2.68 1th0B1 ASN 378 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1th0B1 ASN 378 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1th0B1 ALA 379 H -0.02 0.43 -0.20 -0.55 8.40 8.07 1th0B1 ALA 379 HA -0.05 0.00 0.39 -0.75 4.34 3.93 1th0B1 ALA 379 HB3 -0.06 -0.00 0.10 -0.04 1.41 1.41 1th0B1 LEU 380 H -0.04 0.50 -0.18 -0.55 8.37 8.10 1th0B1 LEU 380 HA -0.08 0.05 0.49 -0.75 4.35 4.06 1th0B1 LEU 380 HB2 -0.06 0.02 0.01 -0.04 1.64 1.56 1th0B1 LEU 380 HB3 -0.10 -0.10 0.05 -0.04 1.64 1.45 1th0B1 LEU 380 HG -0.05 0.11 -0.05 -0.04 1.64 1.62 1th0B1 LEU 380 HD13 -0.07 -0.04 -0.12 -0.04 0.93 0.66 1th0B1 LEU 380 HD23 -0.09 -0.02 -0.15 -0.04 0.89 0.59 1th0B1 GLY 381 H -0.05 0.26 -0.40 -0.55 8.43 7.70 1th0B1 GLY 381 HA2 -0.14 -0.08 0.41 -0.51 4.01 3.69 1th0B1 GLY 381 HA3 -0.03 -0.01 0.36 -0.51 4.01 3.82 1th0B1 HIS 382 H 0.01 -0.01 0.14 -0.55 8.41 8.01 1th0B1 HIS 382 HA -0.00 0.07 0.43 -0.75 4.63 4.37 1th0B1 HIS 382 HB2 -0.00 -0.02 0.09 -0.04 3.26 3.29 1th0B1 HIS 382 HB3 -0.00 -0.04 0.06 -0.04 3.20 3.17 1th0B1 HIS 382 HD2 -0.00 -0.01 0.08 -0.04 6.97 6.99 1th0B1 HIS 382 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1th0B1 GLY 383 H 0.08 0.19 0.20 -0.55 8.43 8.35 1th0B1 GLY 383 HA2 0.04 -0.02 0.30 -0.51 4.01 3.81 1th0B1 GLY 383 HA3 0.02 0.22 0.48 -0.51 4.01 4.22 1th0B1 PRO 384 HA 0.01 -0.00 0.50 -0.51 4.44 4.44 1th0B1 PRO 384 HB2 0.00 -0.09 0.04 -0.04 2.28 2.20 1th0B1 PRO 384 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1th0B1 PRO 384 HG2 -0.00 0.00 0.13 -0.04 2.03 2.12 1th0B1 PRO 384 HG3 -0.00 0.08 0.09 -0.04 2.03 2.15 1th0B1 PRO 384 HD2 0.01 0.20 0.21 -0.04 3.68 4.05 1th0B1 PRO 384 HD3 0.01 0.12 0.18 -0.04 3.65 3.91 1th0B1 GLN 385 H 0.01 0.14 0.26 -0.55 8.47 8.33 1th0B1 GLN 385 HA -0.00 0.19 0.45 -0.75 4.36 4.24 1th0B1 GLN 385 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 1th0B1 GLN 385 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 1th0B1 GLN 385 HG2 0.02 0.01 0.14 -0.04 2.40 2.53 1th0B1 GLN 385 HG3 0.02 0.00 0.06 -0.04 2.39 2.43 1th0B1 GLN 385 HE21 -0.01 0.12 -0.03 -0.04 6.97 7.00 1th0B1 GLN 385 HE22 0.02 -0.06 0.03 -0.04 7.69 7.64 1th0B1 ASP 386 H 0.00 0.07 -0.17 -0.55 8.40 7.76 1th0B1 ASP 386 HA 0.00 0.10 0.50 -0.75 4.63 4.47 1th0B1 ASP 386 HB2 0.00 0.04 0.12 -0.04 2.71 2.83 1th0B1 ASP 386 HB3 0.01 -0.01 0.07 -0.04 2.70 2.72 1th0B1 GLU 387 H -0.01 0.32 -0.63 -0.55 8.60 7.73 1th0B1 GLU 387 HA -0.01 0.00 0.39 -0.75 4.29 3.92 1th0B1 GLU 387 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 1th0B1 GLU 387 HB3 -0.02 0.05 0.11 -0.04 1.99 2.09 1th0B1 GLU 387 HG2 -0.03 0.09 -0.35 -0.04 2.34 2.01 1th0B1 GLU 387 HG3 -0.02 -0.05 -0.02 -0.04 2.34 2.21 1th0B1 ILE 388 H -0.02 0.12 0.20 -0.55 8.25 8.00 1th0B1 ILE 388 HA -0.03 0.03 0.44 -0.75 4.18 3.86 1th0B1 ILE 388 HB -0.02 -0.01 0.14 -0.04 1.89 1.95 1th0B1 ILE 388 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.33 1th0B1 ILE 388 HG13 -0.01 0.09 0.09 -0.04 1.21 1.34 1th0B1 ILE 388 HG23 -0.03 -0.01 -0.27 -0.04 0.93 0.59 1th0B1 ILE 388 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.81 1th0B1 LEU 389 H -0.07 0.61 0.40 -0.55 8.37 8.76 1th0B1 LEU 389 HA -0.08 0.14 0.80 -0.75 4.35 4.46 1th0B1 LEU 389 HB2 -0.12 0.05 -0.02 -0.04 1.64 1.51 1th0B1 LEU 389 HB3 -0.12 -0.01 0.03 -0.04 1.64 1.50 1th0B1 LEU 389 HG -0.06 0.03 -0.15 -0.04 1.64 1.42 1th0B1 LEU 389 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.79 1th0B1 LEU 389 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.68 1th0B1 SER 390 H -0.10 0.23 0.13 -0.55 8.46 8.17 1th0B1 SER 390 HA -0.08 0.13 0.59 -0.75 4.49 4.38 1th0B1 SER 390 HB2 -0.21 0.11 -0.27 -0.04 3.95 3.55 1th0B1 SER 390 HB3 -0.37 -0.18 -0.03 -0.04 3.93 3.30 1th0B1 SER 391 H 0.01 0.28 0.17 -0.55 8.46 8.37 1th0B1 SER 391 HA 0.14 0.34 1.15 -0.75 4.49 5.37 1th0B1 SER 391 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.95 1th0B1 SER 391 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 1th0B1 ALA 392 H 0.12 0.55 0.32 -0.55 8.40 8.84 1th0B1 ALA 392 HA -0.29 0.02 0.45 -0.75 4.34 3.77 1th0B1 ALA 392 HB3 -0.77 0.09 0.02 -0.04 1.41 0.71 1th0B1 PHE 393 H -0.51 0.21 0.17 -0.55 8.34 7.65 1th0B1 PHE 393 HA -0.08 0.07 0.35 -0.75 4.62 4.21 1th0B1 PHE 393 HB2 -0.17 0.09 0.07 -0.04 3.15 3.10 1th0B1 PHE 393 HB3 -0.13 0.02 0.17 -0.04 3.06 3.08 1th0B1 PHE 393 HD2 -0.51 0.04 -0.10 -0.04 7.28 6.67 1th0B1 PHE 393 HE2 -0.50 0.05 -0.06 -0.04 7.38 6.84 1th0B1 PHE 393 HZ -0.22 0.07 -0.12 -0.04 7.32 7.01 1th0B1 LYS 394 H -0.01 0.03 -0.29 -0.55 8.42 7.60 1th0B1 LYS 394 HA 0.02 -0.01 0.22 -0.75 4.32 3.80 1th0B1 LYS 394 HB2 0.04 0.29 -0.07 -0.04 1.87 2.09 1th0B1 LYS 394 HB3 0.02 -0.04 0.23 -0.04 1.79 1.97 1th0B1 LYS 394 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1th0B1 LYS 394 HG3 0.01 -0.04 -0.14 -0.04 1.46 1.24 1th0B1 LYS 394 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1th0B1 LYS 394 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1th0B1 LYS 394 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1th0B1 LYS 394 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1th0B1 LEU 395 H 0.12 0.51 -0.32 -0.55 8.37 8.13 1th0B1 LEU 395 HA 0.13 0.12 0.91 -0.75 4.35 4.76 1th0B1 LEU 395 HB2 0.44 0.13 0.05 -0.04 1.64 2.22 1th0B1 LEU 395 HB3 0.31 -0.11 -0.02 -0.04 1.64 1.78 1th0B1 LEU 395 HG 0.16 0.27 -0.28 -0.04 1.64 1.75 1th0B1 LEU 395 HD13 0.17 -0.01 -0.14 -0.04 0.93 0.91 1th0B1 LEU 395 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.95 1th0B1 ARG 396 H 0.10 0.16 0.07 -0.55 8.46 8.24 1th0B1 ARG 396 HA 0.05 0.00 0.98 -0.75 4.34 4.62 1th0B1 ARG 396 HB2 0.03 -0.05 0.16 -0.04 1.90 2.01 1th0B1 ARG 396 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 1th0B1 ARG 396 HG2 0.04 -0.04 -0.45 -0.04 1.67 1.18 1th0B1 ARG 396 HG3 0.02 0.00 -0.08 -0.04 1.67 1.57 1th0B1 ARG 396 HD2 0.01 0.00 -0.12 -0.04 3.22 3.08 1th0B1 ARG 396 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.10 1th0B1 ILE 397 H -0.07 0.83 0.22 -0.55 8.25 8.67 1th0B1 ILE 397 HA -0.07 -0.07 0.59 -0.75 4.18 3.87 1th0B1 ILE 397 HB -0.34 0.08 0.18 -0.04 1.89 1.77 1th0B1 ILE 397 HG12 -0.51 0.03 -0.10 -0.04 1.49 0.88 1th0B1 ILE 397 HG13 -1.02 0.07 -0.09 -0.04 1.21 0.14 1th0B1 ILE 397 HG23 -0.20 -0.01 -0.16 -0.04 0.93 0.53 1th0B1 ILE 397 HD13 -0.09 -0.00 -0.24 -0.04 0.88 0.50 1th0B1 THR 398 H -0.03 0.04 0.28 -0.55 8.28 8.02 1th0B1 THR 398 HA -0.04 0.25 0.65 -0.75 4.39 4.50 1th0B1 THR 398 HB -0.01 0.22 0.10 -0.04 4.32 4.59 1th0B1 THR 398 HG23 0.00 0.05 -0.01 -0.04 1.22 1.22 1th0B1 ARG 399 H -0.03 0.49 0.22 -0.55 8.46 8.58 1th0B1 ARG 399 HA -0.05 0.12 0.48 -0.75 4.34 4.13 1th0B1 ARG 399 HB2 -0.03 0.04 0.10 -0.04 1.90 1.97 1th0B1 ARG 399 HB3 -0.02 -0.03 0.15 -0.04 1.80 1.85 1th0B1 ARG 399 HG2 -0.03 -0.14 -0.24 -0.04 1.67 1.22 1th0B1 ARG 399 HG3 -0.04 0.30 0.09 -0.04 1.67 1.97 1th0B1 ARG 399 HD2 -0.01 -0.09 -0.32 -0.04 3.22 2.76 1th0B1 ARG 399 HD3 -0.02 -0.01 -0.20 -0.04 3.22 2.95 1th0B1 GLY 400 H -0.01 0.28 -0.05 -0.55 8.43 8.10 1th0B1 GLY 400 HA2 0.00 0.14 0.43 -0.51 4.01 4.07 1th0B1 GLY 400 HA3 0.01 0.01 0.29 -0.51 4.01 3.81 1th0B1 ASP 401 H -0.01 0.10 -0.31 -0.55 8.40 7.63 1th0B1 ASP 401 HA 0.01 0.03 0.48 -0.75 4.63 4.40 1th0B1 ASP 401 HB2 -0.05 0.20 0.16 -0.04 2.71 2.98 1th0B1 ASP 401 HB3 -0.02 -0.09 -0.00 -0.04 2.70 2.54 1th0B1 ILE 402 H -0.06 0.55 -0.08 -0.55 8.25 8.11 1th0B1 ILE 402 HA -0.08 -0.02 0.31 -0.75 4.18 3.64 1th0B1 ILE 402 HB -0.10 0.04 0.04 -0.04 1.89 1.82 1th0B1 ILE 402 HG12 -0.08 -0.01 -0.04 -0.04 1.49 1.33 1th0B1 ILE 402 HG13 -0.10 -0.09 0.03 -0.04 1.21 1.02 1th0B1 ILE 402 HG23 -0.07 0.05 -0.17 -0.04 0.93 0.70 1th0B1 ILE 402 HD13 -0.12 0.03 -0.02 -0.04 0.88 0.73 1th0B1 GLN 403 H -0.03 0.26 -0.66 -0.55 8.47 7.49 1th0B1 GLN 403 HA -0.08 0.07 0.43 -0.75 4.36 4.04 1th0B1 GLN 403 HB2 -0.01 0.13 0.17 -0.04 2.15 2.39 1th0B1 GLN 403 HB3 0.03 -0.08 -0.01 -0.04 2.02 1.92 1th0B1 GLN 403 HG2 -0.06 -0.10 0.10 -0.04 2.40 2.30 1th0B1 GLN 403 HG3 -0.07 0.08 0.10 -0.04 2.39 2.46 1th0B1 GLN 403 HE21 -0.06 -0.13 -0.12 -0.04 6.97 6.61 1th0B1 GLN 403 HE22 -0.09 0.30 -0.15 -0.04 7.69 7.71 1th0B1 THR 404 H 0.01 0.47 -0.38 -0.55 8.28 7.83 1th0B1 THR 404 HA 0.16 0.06 0.39 -0.75 4.39 4.24 1th0B1 THR 404 HB 0.11 0.42 0.14 -0.04 4.32 4.95 1th0B1 THR 404 HG23 0.08 -0.01 0.11 -0.04 1.22 1.36 1th0B1 LEU 405 H -0.06 0.43 -0.65 -0.55 8.37 7.54 1th0B1 LEU 405 HA -0.06 0.02 0.53 -0.75 4.35 4.09 1th0B1 LEU 405 HB2 -0.07 0.38 0.10 -0.04 1.64 2.00 1th0B1 LEU 405 HB3 -0.08 -0.02 0.01 -0.04 1.64 1.51 1th0B1 LEU 405 HG -0.07 -0.10 -0.13 -0.04 1.64 1.30 1th0B1 LEU 405 HD13 -0.07 0.00 -0.13 -0.04 0.93 0.69 1th0B1 LEU 405 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 1th0B1 LYS 406 H -0.20 0.39 -0.35 -0.55 8.42 7.71 1th0B1 LYS 406 HA -0.21 -0.05 0.35 -0.75 4.32 3.66 1th0B1 LYS 406 HB2 -1.09 0.09 0.07 -0.04 1.87 0.90 1th0B1 LYS 406 HB3 -0.50 -0.04 0.03 -0.04 1.79 1.23 1th0B1 LYS 406 HG2 -0.20 -0.07 0.06 -0.04 1.46 1.20 1th0B1 LYS 406 HG3 -0.21 -0.01 0.15 -0.04 1.46 1.36 1th0B1 LYS 406 HD2 -0.14 0.12 0.12 -0.04 1.69 1.75 1th0B1 LYS 406 HD3 -0.25 0.01 0.09 -0.04 1.68 1.49 1th0B1 LYS 406 HE2 -0.18 -0.05 0.01 -0.04 2.99 2.73 1th0B1 LYS 406 HE3 -0.14 -0.05 0.01 -0.04 2.99 2.78 1th0B1 ASN 407 H -0.21 0.05 0.14 -0.55 8.53 7.98 1th0B1 ASN 407 HA -0.22 0.01 0.38 -0.75 4.76 4.18 1th0B1 ASN 407 HB2 -0.26 0.02 0.17 -0.04 2.88 2.77 1th0B1 ASN 407 HB3 -0.45 0.02 0.02 -0.04 2.79 2.33 1th0B1 ASN 407 HD21 -0.36 -0.03 0.02 -0.04 7.03 6.62 1th0B1 ASN 407 HD22 -0.33 0.03 0.01 -0.04 7.74 7.41 1th0B1 TYR 408 H -0.11 0.05 0.12 -0.55 8.29 7.80 1th0B1 TYR 408 HA 0.10 -0.14 0.28 -0.75 4.56 4.04 1th0B1 TYR 408 HB2 0.12 0.33 0.10 -0.04 3.06 3.57 1th0B1 TYR 408 HB3 0.05 -0.05 0.14 -0.04 2.98 3.07 1th0B1 TYR 408 HD2 0.05 0.01 -0.06 -0.04 7.15 7.11 1th0B1 TYR 408 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 1th0B1 HIS 409 H 0.20 0.51 -0.37 -0.55 8.41 8.21 1th0B1 HIS 409 HA -0.07 0.06 0.87 -0.75 4.63 4.74 1th0B1 HIS 409 HB2 0.01 0.23 -0.11 -0.04 3.26 3.35 1th0B1 HIS 409 HB3 0.01 -0.06 0.02 -0.04 3.20 3.13 1th0B1 HIS 409 HD2 0.04 -0.01 -0.43 -0.04 6.97 6.53 1th0B1 HIS 409 HE1 -0.03 -0.04 -0.02 -0.04 7.75 7.61 1th0B1 TRP 410 H 0.09 0.08 0.18 -0.55 7.97 7.77 1th0B1 TRP 410 HA 0.08 0.09 0.64 -0.75 4.62 4.67 1th0B1 TRP 410 HB2 0.10 -0.03 0.15 -0.04 3.23 3.41 1th0B1 TRP 410 HB3 0.15 0.05 0.06 -0.04 3.23 3.44 1th0B1 TRP 410 HD1 0.12 0.09 0.04 -0.04 7.22 7.43 1th0B1 TRP 410 HE1 0.10 0.46 0.34 -0.04 10.20 11.06 1th0B1 TRP 410 HE3 0.12 -0.01 0.04 -0.04 7.59 7.70 1th0B1 TRP 410 HZ2 0.06 0.01 0.09 -0.04 7.44 7.55 1th0B1 TRP 410 HZ3 0.08 -0.03 0.03 -0.04 7.13 7.17 1th0B1 TRP 410 HH2 0.05 -0.04 0.04 -0.04 7.19 7.21 1th0B1 LEU 411 H 0.08 -0.06 0.20 -0.55 8.37 8.05 1th0B1 LEU 411 HA 0.01 0.16 0.40 -0.75 4.35 4.17 1th0B1 LEU 411 HB2 -0.36 -0.10 -0.04 -0.04 1.64 1.10 1th0B1 LEU 411 HB3 -0.19 -0.03 -0.01 -0.04 1.64 1.37 1th0B1 LEU 411 HG -0.14 -0.23 -0.01 -0.04 1.64 1.22 1th0B1 LEU 411 HD13 -0.24 0.01 -0.20 -0.04 0.93 0.46 1th0B1 LEU 411 HD23 -0.03 0.05 -0.09 -0.04 0.89 0.78 1th0B1 ASN 412 H -0.02 0.09 0.16 -0.55 8.53 8.22 1th0B1 ASN 412 HA 0.11 0.29 0.86 -0.75 4.76 5.27 1th0B1 ASN 412 HB2 0.13 -0.06 0.17 -0.04 2.88 3.08 1th0B1 ASN 412 HB3 0.12 0.19 0.05 -0.04 2.79 3.11 1th0B1 ASN 412 HD21 0.05 -0.05 0.06 -0.04 7.03 7.05 1th0B1 ASN 412 HD22 0.09 0.10 0.03 -0.04 7.74 7.92 1th0B1 ASP 413 H 0.14 0.23 0.13 -0.55 8.40 8.35 1th0B1 ASP 413 HA -0.11 0.08 0.36 -0.75 4.63 4.20 1th0B1 ASP 413 HB2 0.22 0.01 0.11 -0.04 2.71 3.01 1th0B1 ASP 413 HB3 -0.11 -0.00 0.00 -0.04 2.70 2.54 1th0B1 GLU 414 H 0.10 0.11 -0.13 -0.55 8.60 8.13 1th0B1 GLU 414 HA 0.14 0.10 0.34 -0.75 4.29 4.12 1th0B1 GLU 414 HB2 0.10 -0.01 0.11 -0.04 2.09 2.24 1th0B1 GLU 414 HB3 0.04 -0.00 0.00 -0.04 1.99 1.99 1th0B1 GLU 414 HG2 0.06 0.07 -0.01 -0.04 2.34 2.41 1th0B1 GLU 414 HG3 0.10 0.02 -0.13 -0.04 2.34 2.29 1th0B1 VAL 415 H -0.01 0.06 -0.25 -0.55 8.24 7.50 1th0B1 VAL 415 HA 0.01 0.10 0.33 -0.75 4.13 3.82 1th0B1 VAL 415 HB -0.08 -0.04 0.08 -0.04 2.12 2.04 1th0B1 VAL 415 HG13 -0.10 0.03 -0.23 -0.04 0.97 0.63 1th0B1 VAL 415 HG23 -0.06 0.02 -0.12 -0.04 0.95 0.75 1th0B1 ILE 416 H -0.18 0.44 -0.14 -0.55 8.25 7.82 1th0B1 ILE 416 HA -0.13 0.06 0.36 -0.75 4.18 3.71 1th0B1 ILE 416 HB -0.46 0.01 0.06 -0.04 1.89 1.46 1th0B1 ILE 416 HG12 -0.51 0.03 -0.07 -0.04 1.49 0.90 1th0B1 ILE 416 HG13 -0.48 0.01 -0.09 -0.04 1.21 0.61 1th0B1 ILE 416 HG23 -0.30 -0.00 -0.16 -0.04 0.93 0.43 1th0B1 ILE 416 HD13 -1.74 -0.03 -0.17 -0.04 0.88 -1.09 1th0B1 ASN 417 H -0.03 0.72 -0.04 -0.55 8.53 8.64 1th0B1 ASN 417 HA -0.01 0.00 0.39 -0.75 4.76 4.38 1th0B1 ASN 417 HB2 0.10 0.13 0.14 -0.04 2.88 3.21 1th0B1 ASN 417 HB3 0.07 0.04 -0.00 -0.04 2.79 2.85 1th0B1 ASN 417 HD21 0.04 -0.21 0.06 -0.04 7.03 6.88 1th0B1 ASN 417 HD22 0.16 0.07 -0.12 -0.04 7.74 7.81 1th0B1 PHE 418 H 0.20 0.47 -0.31 -0.55 8.34 8.15 1th0B1 PHE 418 HA 0.02 0.04 0.38 -0.75 4.62 4.31 1th0B1 PHE 418 HB2 0.05 0.12 0.08 -0.04 3.15 3.36 1th0B1 PHE 418 HB3 0.05 0.06 0.05 -0.04 3.06 3.18 1th0B1 PHE 418 HD2 0.12 -0.04 -0.18 -0.04 7.28 7.14 1th0B1 PHE 418 HE2 0.07 0.03 -0.10 -0.04 7.38 7.34 1th0B1 PHE 418 HZ -0.01 0.05 -0.23 -0.04 7.32 7.09 1th0B1 TYR 419 H 0.22 0.52 -0.12 -0.55 8.29 8.37 1th0B1 TYR 419 HA 0.05 0.05 0.38 -0.75 4.56 4.28 1th0B1 TYR 419 HB2 -0.00 0.04 0.05 -0.04 3.06 3.11 1th0B1 TYR 419 HB3 -0.07 0.06 0.09 -0.04 2.98 3.01 1th0B1 TYR 419 HD2 -0.04 0.01 -0.11 -0.04 7.15 6.97 1th0B1 TYR 419 HE2 -0.07 0.09 -0.09 -0.04 6.85 6.74 1th0B1 MET 420 H -0.03 0.53 -0.17 -0.55 8.47 8.26 1th0B1 MET 420 HA -0.17 0.03 0.37 -0.75 4.52 4.00 1th0B1 MET 420 HB2 -0.11 0.10 0.09 -0.04 2.15 2.18 1th0B1 MET 420 HB3 -0.12 -0.04 -0.04 -0.04 2.03 1.79 1th0B1 MET 420 HG2 -0.02 0.22 -0.01 -0.04 2.63 2.78 1th0B1 MET 420 HG3 -0.01 -0.02 -0.07 -0.04 2.56 2.41 1th0B1 MET 420 HE3 0.02 -0.00 -0.15 -0.04 2.10 1.93 1th0B1 ASN 421 H -0.37 0.47 -0.24 -0.55 8.53 7.85 1th0B1 ASN 421 HA -0.50 0.01 0.45 -0.75 4.76 3.96 1th0B1 ASN 421 HB2 -1.16 0.17 0.15 -0.04 2.88 1.99 1th0B1 ASN 421 HB3 -2.45 -0.06 0.02 -0.04 2.79 0.26 1th0B1 ASN 421 HD21 -0.19 -0.10 0.02 -0.04 7.03 6.73 1th0B1 ASN 421 HD22 -0.31 0.37 0.07 -0.04 7.74 7.83 1th0B1 LEU 422 H -0.41 0.39 -0.29 -0.55 8.37 7.52 1th0B1 LEU 422 HA -0.11 0.04 0.40 -0.75 4.35 3.93 1th0B1 LEU 422 HB2 -0.28 0.13 0.06 -0.04 1.64 1.51 1th0B1 LEU 422 HB3 -0.08 -0.07 -0.11 -0.04 1.64 1.34 1th0B1 LEU 422 HG -0.04 0.23 -0.01 -0.04 1.64 1.78 1th0B1 LEU 422 HD13 0.28 -0.02 -0.23 -0.04 0.93 0.92 1th0B1 LEU 422 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.91 1th0B1 LEU 423 H -0.38 0.43 -0.35 -0.55 8.37 7.52 1th0B1 LEU 423 HA -0.22 0.00 0.34 -0.75 4.35 3.72 1th0B1 LEU 423 HB2 -0.24 0.26 0.14 -0.04 1.64 1.76 1th0B1 LEU 423 HB3 -0.17 -0.01 -0.08 -0.04 1.64 1.34 1th0B1 LEU 423 HG -0.70 0.16 0.00 -0.04 1.64 1.06 1th0B1 LEU 423 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.64 1th0B1 LEU 423 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.58 1th0B1 VAL 424 H -0.23 0.33 -0.25 -0.55 8.24 7.54 1th0B1 VAL 424 HA -0.09 0.04 0.40 -0.75 4.13 3.72 1th0B1 VAL 424 HB -0.21 0.14 0.21 -0.04 2.12 2.21 1th0B1 VAL 424 HG13 -0.08 0.01 -0.03 -0.04 0.97 0.83 1th0B1 VAL 424 HG23 -0.19 0.02 -0.05 -0.04 0.95 0.68 1th0B1 GLU 425 H -0.11 0.46 -0.06 -0.55 8.60 8.35 1th0B1 GLU 425 HA 0.00 0.00 0.41 -0.75 4.29 3.95 1th0B1 GLU 425 HB2 0.03 0.09 0.17 -0.04 2.09 2.33 1th0B1 GLU 425 HB3 0.04 -0.02 0.06 -0.04 1.99 2.03 1th0B1 GLU 425 HG2 0.04 0.21 0.12 -0.04 2.34 2.67 1th0B1 GLU 425 HG3 0.25 -0.02 0.04 -0.04 2.34 2.58 1th0B1 ARG 426 H -0.04 0.72 -0.09 -0.55 8.46 8.50 1th0B1 ARG 426 HA 0.03 -0.03 0.41 -0.75 4.34 3.99 1th0B1 ARG 426 HB2 -0.02 0.01 0.10 -0.04 1.90 1.95 1th0B1 ARG 426 HB3 -0.04 0.12 0.10 -0.04 1.80 1.94 1th0B1 ARG 426 HG2 0.05 -0.04 0.04 -0.04 1.67 1.68 1th0B1 ARG 426 HG3 0.01 -0.06 -0.04 -0.04 1.67 1.53 1th0B1 ARG 426 HD2 0.16 -0.04 -0.39 -0.04 3.22 2.91 1th0B1 ARG 426 HD3 0.13 -0.03 -0.10 -0.04 3.22 3.18 1th0B1 ASN 427 H -0.00 0.57 -0.28 -0.55 8.53 8.27 1th0B1 ASN 427 HA 0.23 -0.01 0.44 -0.75 4.76 4.67 1th0B1 ASN 427 HB2 0.01 0.11 0.20 -0.04 2.88 3.16 1th0B1 ASN 427 HB3 0.07 0.10 -0.10 -0.04 2.79 2.82 1th0B1 ASN 427 HD21 -0.06 0.44 0.03 -0.04 7.03 7.39 1th0B1 ASN 427 HD22 0.04 0.39 -0.05 -0.04 7.74 8.09 1th0B1 LYS 428 H 0.02 0.43 -0.14 -0.55 8.42 8.17 1th0B1 LYS 428 HA 0.02 0.09 0.55 -0.75 4.32 4.22 1th0B1 LYS 428 HB2 0.01 0.01 0.14 -0.04 1.87 1.98 1th0B1 LYS 428 HB3 0.01 0.07 0.13 -0.04 1.79 1.96 1th0B1 LYS 428 HG2 0.01 -0.01 0.14 -0.04 1.46 1.55 1th0B1 LYS 428 HG3 0.01 -0.05 0.05 -0.04 1.46 1.42 1th0B1 LYS 428 HD2 0.00 0.06 -0.33 -0.04 1.69 1.38 1th0B1 LYS 428 HD3 0.00 -0.05 0.01 -0.04 1.68 1.61 1th0B1 LYS 428 HE2 0.01 0.06 -0.03 -0.04 2.99 2.99 1th0B1 LYS 428 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.89 1th0B1 LYS 429 H 0.02 0.40 -0.17 -0.55 8.42 8.11 1th0B1 LYS 429 HA -0.01 0.05 0.57 -0.75 4.32 4.18 1th0B1 LYS 429 HB2 0.01 0.09 0.12 -0.04 1.87 2.06 1th0B1 LYS 429 HB3 0.00 -0.07 0.06 -0.04 1.79 1.74 1th0B1 LYS 429 HG2 0.01 -0.06 0.03 -0.04 1.46 1.39 1th0B1 LYS 429 HG3 0.01 0.26 0.05 -0.04 1.46 1.75 1th0B1 LYS 429 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 1th0B1 LYS 429 HD3 0.02 -0.05 0.01 -0.04 1.68 1.63 1th0B1 LYS 429 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 1th0B1 LYS 429 HE3 0.03 -0.02 -0.12 -0.04 2.99 2.84 1th0B1 GLN 430 H -0.01 0.37 -0.16 -0.55 8.47 8.13 1th0B1 GLN 430 HA -0.11 0.16 0.83 -0.75 4.36 4.49 1th0B1 GLN 430 HB2 -0.07 0.11 0.09 -0.04 2.15 2.24 1th0B1 GLN 430 HB3 -0.30 -0.04 0.16 -0.04 2.02 1.80 1th0B1 GLN 430 HG2 -0.04 -0.03 -0.03 -0.04 2.40 2.25 1th0B1 GLN 430 HG3 -0.01 -0.07 -0.16 -0.04 2.39 2.12 1th0B1 GLN 430 HE21 0.07 -0.05 -0.01 -0.04 6.97 6.93 1th0B1 GLN 430 HE22 0.04 -0.01 0.02 -0.04 7.69 7.70 1th0B1 GLY 431 H -0.07 0.20 -0.44 -0.55 8.43 7.58 1th0B1 GLY 431 HA2 -0.05 0.02 0.29 -0.51 4.01 3.76 1th0B1 GLY 431 HA3 -0.12 -0.05 0.36 -0.51 4.01 3.70 1th0B1 TYR 432 H 0.04 0.59 -0.00 -0.55 8.29 8.37 1th0B1 TYR 432 HA -0.01 0.12 0.76 -0.75 4.56 4.68 1th0B1 TYR 432 HB2 -0.02 -0.06 0.15 -0.04 3.06 3.08 1th0B1 TYR 432 HB3 -0.01 0.14 0.13 -0.04 2.98 3.19 1th0B1 TYR 432 HD2 -0.02 -0.00 0.01 -0.04 7.15 7.10 1th0B1 TYR 432 HE2 -0.02 -0.04 -0.00 -0.04 6.85 6.74 1th0B1 PRO 433 HA 0.06 -0.05 0.39 -0.51 4.44 4.33 1th0B1 PRO 433 HB2 0.04 0.07 0.02 -0.04 2.28 2.36 1th0B1 PRO 433 HB3 0.05 -0.08 0.04 -0.04 2.02 1.99 1th0B1 PRO 433 HG2 0.04 0.02 0.01 -0.04 2.03 2.06 1th0B1 PRO 433 HG3 0.07 -0.00 0.06 -0.04 2.03 2.12 1th0B1 PRO 433 HD2 0.08 0.34 0.29 -0.04 3.68 4.36 1th0B1 PRO 433 HD3 0.27 0.11 0.23 -0.04 3.65 4.22 1th0B1 ALA 434 H 0.04 0.07 0.19 -0.55 8.40 8.15 1th0B1 ALA 434 HA 0.03 0.10 0.46 -0.75 4.34 4.18 1th0B1 ALA 434 HB3 0.03 -0.02 0.16 -0.04 1.41 1.54 1th0B1 LEU 435 H 0.01 0.18 0.27 -0.55 8.37 8.28 1th0B1 LEU 435 HA 0.02 0.27 1.20 -0.75 4.35 5.09 1th0B1 LEU 435 HB2 -0.01 0.24 -0.01 -0.04 1.64 1.83 1th0B1 LEU 435 HB3 -0.04 -0.08 0.10 -0.04 1.64 1.57 1th0B1 LEU 435 HG -0.05 -0.08 -0.19 -0.04 1.64 1.27 1th0B1 LEU 435 HD13 0.00 0.06 -0.05 -0.04 0.93 0.90 1th0B1 LEU 435 HD23 -0.07 -0.01 -0.23 -0.04 0.89 0.53 1th0B1 HIS 436 H 0.05 0.65 0.42 -0.55 8.41 8.99 1th0B1 HIS 436 HA -0.13 0.17 0.93 -0.75 4.63 4.83 1th0B1 HIS 436 HB2 -0.11 0.03 -0.06 -0.04 3.26 3.08 1th0B1 HIS 436 HB3 -0.12 -0.04 0.13 -0.04 3.20 3.13 1th0B1 HIS 436 HD2 -0.17 0.04 -0.00 -0.04 6.97 6.79 1th0B1 HIS 436 HE1 -1.54 -0.03 -0.14 -0.04 7.75 6.00 1th0B1 VAL 437 H -0.62 0.25 0.13 -0.55 8.24 7.44 1th0B1 VAL 437 HA -0.11 0.18 1.15 -0.75 4.13 4.60 1th0B1 VAL 437 HB -0.11 0.05 -0.04 -0.04 2.12 1.98 1th0B1 VAL 437 HG13 -0.13 0.01 -0.17 -0.04 0.97 0.64 1th0B1 VAL 437 HG23 -0.27 -0.02 -0.11 -0.04 0.95 0.50 1th0B1 PHE 438 H 0.14 0.59 0.32 -0.55 8.34 8.84 1th0B1 PHE 438 HA -0.09 0.11 0.72 -0.75 4.62 4.60 1th0B1 PHE 438 HB2 -0.06 0.04 0.22 -0.04 3.15 3.31 1th0B1 PHE 438 HB3 -0.16 -0.03 0.10 -0.04 3.06 2.92 1th0B1 PHE 438 HD2 -0.39 0.04 -0.03 -0.04 7.28 6.86 1th0B1 PHE 438 HE2 -0.17 0.01 -0.12 -0.04 7.38 7.05 1th0B1 PHE 438 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 1th0B1 SER 439 H 0.36 0.13 0.21 -0.55 8.46 8.61 1th0B1 SER 439 HA 0.18 0.13 0.47 -0.75 4.49 4.51 1th0B1 SER 439 HB2 0.29 0.15 0.16 -0.04 3.95 4.51 1th0B1 SER 439 HB3 0.62 0.06 0.18 -0.04 3.93 4.75 1th0B1 THR 440 H 0.13 0.17 0.18 -0.55 8.28 8.21 1th0B1 THR 440 HA 0.24 0.19 0.42 -0.75 4.39 4.48 1th0B1 THR 440 HB 0.40 0.01 0.05 -0.04 4.32 4.75 1th0B1 THR 440 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 1th0B1 PHE 441 H 0.41 0.02 -0.37 -0.55 8.34 7.85 1th0B1 PHE 441 HA 0.22 0.19 0.67 -0.75 4.62 4.94 1th0B1 PHE 441 HB2 0.56 0.02 -0.02 -0.04 3.15 3.67 1th0B1 PHE 441 HB3 0.37 0.05 0.07 -0.04 3.06 3.52 1th0B1 PHE 441 HD2 0.21 0.03 -0.00 -0.04 7.28 7.48 1th0B1 PHE 441 HE2 0.16 0.02 -0.03 -0.04 7.38 7.49 1th0B1 PHE 441 HZ 0.16 -0.04 -0.01 -0.04 7.32 7.38 1th0B1 PHE 442 H 0.50 0.35 -0.38 -0.55 8.34 8.26 1th0B1 PHE 442 HA -0.88 0.08 0.36 -0.75 4.62 3.42 1th0B1 PHE 442 HB2 0.29 -0.08 0.12 -0.04 3.15 3.44 1th0B1 PHE 442 HB3 0.10 0.21 0.13 -0.04 3.06 3.45 1th0B1 PHE 442 HD2 -0.46 0.01 -0.03 -0.04 7.28 6.76 1th0B1 PHE 442 HE2 -0.69 0.03 -0.10 -0.04 7.38 6.58 1th0B1 PHE 442 HZ -2.20 -0.01 -0.11 -0.04 7.32 4.96 1th0B1 TYR 443 H 0.18 0.25 -0.09 -0.55 8.29 8.08 1th0B1 TYR 443 HA -0.71 0.01 0.27 -0.75 4.56 3.38 1th0B1 TYR 443 HB2 -0.05 0.06 0.04 -0.04 3.06 3.07 1th0B1 TYR 443 HB3 -0.08 0.08 0.08 -0.04 2.98 3.02 1th0B1 TYR 443 HD2 -0.17 0.04 -0.14 -0.04 7.15 6.84 1th0B1 TYR 443 HE2 -0.13 0.02 -0.10 -0.04 6.85 6.60 1th0B1 PRO 444 HA -0.27 0.03 0.46 -0.51 4.44 4.15 1th0B1 PRO 444 HB2 -0.00 0.08 0.00 -0.04 2.28 2.31 1th0B1 PRO 444 HB3 -0.07 0.01 0.08 -0.04 2.02 2.00 1th0B1 PRO 444 HG2 0.02 0.06 0.09 -0.04 2.03 2.17 1th0B1 PRO 444 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 1th0B1 PRO 444 HD2 0.06 0.11 -0.33 -0.04 3.68 3.47 1th0B1 PRO 444 HD3 0.14 0.06 0.06 -0.04 3.65 3.86 1th0B1 LYS 445 H -0.29 0.39 -0.39 -0.55 8.42 7.57 1th0B1 LYS 445 HA -0.18 0.07 0.37 -0.75 4.32 3.83 1th0B1 LYS 445 HB2 -0.14 0.05 0.08 -0.04 1.87 1.82 1th0B1 LYS 445 HB3 -0.64 0.10 0.05 -0.04 1.79 1.26 1th0B1 LYS 445 HG2 -0.23 0.11 -0.13 -0.04 1.46 1.17 1th0B1 LYS 445 HG3 -0.17 -0.06 -0.11 -0.04 1.46 1.09 1th0B1 LYS 445 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.64 1th0B1 LYS 445 HD3 0.24 -0.03 -0.01 -0.04 1.68 1.85 1th0B1 LYS 445 HE2 0.20 0.11 0.04 -0.04 2.99 3.30 1th0B1 LYS 445 HE3 0.04 -0.02 0.03 -0.04 2.99 3.00 1th0B1 LEU 446 H -0.74 0.50 -0.09 -0.55 8.37 7.50 1th0B1 LEU 446 HA -0.43 0.09 0.25 -0.75 4.35 3.51 1th0B1 LEU 446 HB2 -1.12 0.01 -0.05 -0.04 1.64 0.44 1th0B1 LEU 446 HB3 -0.95 0.08 0.07 -0.04 1.64 0.80 1th0B1 LEU 446 HG -0.37 -0.01 -0.43 -0.04 1.64 0.79 1th0B1 LEU 446 HD13 -0.08 -0.02 -0.20 -0.04 0.93 0.59 1th0B1 LEU 446 HD23 -0.42 0.01 -0.15 -0.04 0.89 0.28 1th0B1 LYS 447 H -0.66 0.59 -0.22 -0.55 8.42 7.58 1th0B1 LYS 447 HA -0.33 -0.01 0.37 -0.75 4.32 3.60 1th0B1 LYS 447 HB2 -0.90 0.01 0.05 -0.04 1.87 0.99 1th0B1 LYS 447 HB3 -0.41 0.11 0.03 -0.04 1.79 1.48 1th0B1 LYS 447 HG2 -0.18 0.01 0.01 -0.04 1.46 1.26 1th0B1 LYS 447 HG3 -0.21 -0.07 0.02 -0.04 1.46 1.17 1th0B1 LYS 447 HD2 -0.06 -0.05 -0.06 -0.04 1.69 1.48 1th0B1 LYS 447 HD3 -0.14 0.05 -0.06 -0.04 1.68 1.49 1th0B1 LYS 447 HE2 -0.08 0.03 -0.03 -0.04 2.99 2.86 1th0B1 LYS 447 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 1th0B1 SER 448 H -0.25 0.35 -0.52 -0.55 8.46 7.50 1th0B1 SER 448 HA -0.12 0.14 0.91 -0.75 4.49 4.67 1th0B1 SER 448 HB2 -0.08 -0.05 0.17 -0.04 3.95 3.94 1th0B1 SER 448 HB3 -0.12 -0.05 -0.01 -0.04 3.93 3.71 1th0B1 GLY 449 H -0.14 -0.09 -0.19 -0.55 8.43 7.46 1th0B1 GLY 449 HA2 -0.07 0.01 0.42 -0.51 4.01 3.86 1th0B1 GLY 449 HA3 -0.10 0.12 0.39 -0.51 4.01 3.90 1th0B1 GLY 450 H -0.14 0.22 0.15 -0.55 8.43 8.12 1th0B1 GLY 450 HA2 -0.05 0.09 0.40 -0.51 4.01 3.94 1th0B1 GLY 450 HA3 -0.02 0.03 0.44 -0.51 4.01 3.95 1th0B1 TYR 451 H 0.14 0.15 0.15 -0.55 8.29 8.17 1th0B1 TYR 451 HA 0.06 0.07 0.30 -0.75 4.56 4.23 1th0B1 TYR 451 HB2 0.01 0.02 0.12 -0.04 3.06 3.17 1th0B1 TYR 451 HB3 -0.00 0.00 0.11 -0.04 2.98 3.05 1th0B1 TYR 451 HD2 0.08 0.00 -0.06 -0.04 7.15 7.13 1th0B1 TYR 451 HE2 -0.00 0.04 -0.07 -0.04 6.85 6.78 1th0B1 GLN 452 H 0.04 0.12 -0.15 -0.55 8.47 7.92 1th0B1 GLN 452 HA -0.16 0.02 0.39 -0.75 4.36 3.86 1th0B1 GLN 452 HB2 -0.01 0.11 0.08 -0.04 2.15 2.29 1th0B1 GLN 452 HB3 -0.01 0.03 0.00 -0.04 2.02 2.00 1th0B1 GLN 452 HG2 0.06 -0.06 0.06 -0.04 2.40 2.41 1th0B1 GLN 452 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 1th0B1 GLN 452 HE21 0.14 0.05 -0.03 -0.04 6.97 7.09 1th0B1 GLN 452 HE22 0.19 -0.04 -0.02 -0.04 7.69 7.77 1th0B1 ALA 453 H -0.07 0.45 -0.38 -0.55 8.40 7.85 1th0B1 ALA 453 HA 0.00 0.03 0.40 -0.75 4.34 4.01 1th0B1 ALA 453 HB3 -0.09 0.04 -0.02 -0.04 1.41 1.30 1th0B1 VAL 454 H -0.17 0.45 -0.48 -0.55 8.24 7.48 1th0B1 VAL 454 HA -0.21 0.21 0.95 -0.75 4.13 4.33 1th0B1 VAL 454 HB -0.39 -0.09 0.10 -0.04 2.12 1.70 1th0B1 VAL 454 HG13 -0.98 0.02 -0.34 -0.04 0.97 -0.37 1th0B1 VAL 454 HG23 -0.12 0.02 -0.16 -0.04 0.95 0.65 1th0B1 LYS 455 H -0.21 0.37 0.05 -0.55 8.42 8.08 1th0B1 LYS 455 HA -0.09 0.06 0.39 -0.75 4.32 3.93 1th0B1 LYS 455 HB2 -0.29 0.00 0.05 -0.04 1.87 1.59 1th0B1 LYS 455 HB3 -1.06 0.06 0.04 -0.04 1.79 0.78 1th0B1 LYS 455 HG2 -0.10 0.11 0.07 -0.04 1.46 1.49 1th0B1 LYS 455 HG3 -0.01 0.00 -0.25 -0.04 1.46 1.15 1th0B1 LYS 455 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1th0B1 LYS 455 HD3 -0.10 -0.04 -0.02 -0.04 1.68 1.47 1th0B1 LYS 455 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1th0B1 LYS 455 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.92 1th0B1 ARG 456 H 0.22 0.17 -0.28 -0.55 8.46 8.01 1th0B1 ARG 456 HA 0.13 0.12 0.50 -0.75 4.34 4.34 1th0B1 ARG 456 HB2 0.11 0.02 0.04 -0.04 1.90 2.03 1th0B1 ARG 456 HB3 0.19 0.04 -0.04 -0.04 1.80 1.94 1th0B1 ARG 456 HG2 0.06 -0.02 0.15 -0.04 1.67 1.81 1th0B1 ARG 456 HG3 0.04 0.01 0.03 -0.04 1.67 1.71 1th0B1 ARG 456 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 1th0B1 ARG 456 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 1th0B1 TRP 457 H 0.66 0.37 -0.49 -0.55 7.97 7.96 1th0B1 TRP 457 HA 0.12 0.08 0.44 -0.75 4.62 4.50 1th0B1 TRP 457 HB2 0.31 0.26 0.10 -0.04 3.23 3.85 1th0B1 TRP 457 HB3 0.26 -0.08 0.11 -0.04 3.23 3.47 1th0B1 TRP 457 HD1 0.09 -0.20 -0.11 -0.04 7.22 6.96 1th0B1 TRP 457 HE1 0.06 0.14 0.07 -0.04 10.20 10.43 1th0B1 TRP 457 HE3 0.33 -0.04 0.05 -0.04 7.59 7.89 1th0B1 TRP 457 HZ2 0.07 0.04 -0.02 -0.04 7.44 7.48 1th0B1 TRP 457 HZ3 0.34 -0.23 -0.13 -0.04 7.13 7.07 1th0B1 TRP 457 HH2 0.21 -0.03 -0.19 -0.04 7.19 7.14 1th0B1 THR 458 H 0.30 0.28 -0.50 -0.55 8.28 7.81 1th0B1 THR 458 HA 0.16 0.22 0.85 -0.75 4.39 4.87 1th0B1 THR 458 HB 0.11 -0.04 0.13 -0.04 4.32 4.48 1th0B1 THR 458 HG23 0.38 -0.01 -0.15 -0.04 1.22 1.39 1th0B1 LYS 459 H 0.13 0.34 -0.35 -0.55 8.42 7.99 1th0B1 LYS 459 HA 0.08 0.00 0.46 -0.75 4.32 4.11 1th0B1 LYS 459 HB2 0.07 0.16 0.21 -0.04 1.87 2.26 1th0B1 LYS 459 HB3 0.04 -0.00 0.12 -0.04 1.79 1.91 1th0B1 LYS 459 HG2 0.05 -0.03 0.07 -0.04 1.46 1.50 1th0B1 LYS 459 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 1th0B1 LYS 459 HD2 0.03 0.09 -0.59 -0.04 1.69 1.18 1th0B1 LYS 459 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 1th0B1 LYS 459 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 1th0B1 LYS 459 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1th0B1 GLY 460 H 0.06 0.14 0.23 -0.55 8.43 8.31 1th0B1 GLY 460 HA2 0.04 -0.01 0.34 -0.51 4.01 3.86 1th0B1 GLY 460 HA3 0.03 0.07 0.46 -0.51 4.01 4.07 1th0B1 VAL 461 H 0.05 0.53 -0.35 -0.55 8.24 7.92 1th0B1 VAL 461 HA 0.02 0.18 0.90 -0.75 4.13 4.48 1th0B1 VAL 461 HB -0.01 0.01 -0.03 -0.04 2.12 2.05 1th0B1 VAL 461 HG13 -0.14 -0.03 -0.16 -0.04 0.97 0.60 1th0B1 VAL 461 HG23 0.07 0.05 -0.24 -0.04 0.95 0.79 1th0B1 ASN 462 H -0.01 0.22 0.01 -0.55 8.53 8.20 1th0B1 ASN 462 HA 0.06 0.20 0.87 -0.75 4.76 5.14 1th0B1 ASN 462 HB2 0.04 0.05 0.06 -0.04 2.88 2.98 1th0B1 ASN 462 HB3 0.06 -0.08 0.10 -0.04 2.79 2.83 1th0B1 ASN 462 HD21 0.09 0.07 -0.06 -0.04 7.03 7.08 1th0B1 ASN 462 HD22 0.12 -0.08 -0.11 -0.04 7.74 7.63 1th0B1 LEU 463 H -0.06 0.27 -0.07 -0.55 8.37 7.96 1th0B1 LEU 463 HA -0.31 0.06 0.27 -0.75 4.35 3.62 1th0B1 LEU 463 HB2 -0.31 0.01 0.08 -0.04 1.64 1.39 1th0B1 LEU 463 HB3 -0.83 0.05 -0.12 -0.04 1.64 0.71 1th0B1 LEU 463 HG -0.23 0.00 -0.05 -0.04 1.64 1.32 1th0B1 LEU 463 HD13 -0.10 0.01 -0.07 -0.04 0.93 0.73 1th0B1 LEU 463 HD23 0.13 0.00 -0.08 -0.04 0.89 0.90 1th0B1 PHE 464 H 0.03 0.10 -0.17 -0.55 8.34 7.75 1th0B1 PHE 464 HA 0.09 0.12 0.34 -0.75 4.62 4.42 1th0B1 PHE 464 HB2 0.05 0.02 -0.04 -0.04 3.15 3.14 1th0B1 PHE 464 HB3 0.08 0.06 0.09 -0.04 3.06 3.25 1th0B1 PHE 464 HD2 0.10 0.03 -0.04 -0.04 7.28 7.33 1th0B1 PHE 464 HE2 0.01 0.00 -0.15 -0.04 7.38 7.21 1th0B1 PHE 464 HZ -0.08 0.17 0.03 -0.04 7.32 7.40 1th0B1 GLU 465 H 0.06 0.37 -0.70 -0.55 8.60 7.78 1th0B1 GLU 465 HA 0.08 0.11 0.66 -0.75 4.29 4.38 1th0B1 GLU 465 HB2 0.06 0.03 0.08 -0.04 2.09 2.21 1th0B1 GLU 465 HB3 0.04 -0.02 -0.03 -0.04 1.99 1.93 1th0B1 GLU 465 HG2 0.04 -0.00 0.05 -0.04 2.34 2.38 1th0B1 GLU 465 HG3 0.07 0.01 -0.01 -0.04 2.34 2.36 1th0B1 GLN 466 H 0.01 0.34 -0.06 -0.55 8.47 8.21 1th0B1 GLN 466 HA 0.03 0.06 0.48 -0.75 4.36 4.18 1th0B1 GLN 466 HB2 0.01 0.02 -0.09 -0.04 2.15 2.06 1th0B1 GLN 466 HB3 0.04 -0.01 -0.09 -0.04 2.02 1.92 1th0B1 GLN 466 HG2 -0.06 0.11 0.03 -0.04 2.40 2.44 1th0B1 GLN 466 HG3 0.00 -0.08 -0.13 -0.04 2.39 2.15 1th0B1 GLN 466 HE21 0.02 0.00 -0.11 -0.04 6.97 6.84 1th0B1 GLN 466 HE22 -0.01 0.17 -0.07 -0.04 7.69 7.74 1th0B1 GLU 467 H 0.04 0.44 0.24 -0.55 8.60 8.78 1th0B1 GLU 467 HA 0.06 0.18 0.97 -0.75 4.29 4.74 1th0B1 GLU 467 HB2 0.04 0.07 0.14 -0.04 2.09 2.31 1th0B1 GLU 467 HB3 0.04 -0.07 0.07 -0.04 1.99 1.99 1th0B1 GLU 467 HG2 0.04 0.06 -0.06 -0.04 2.34 2.34 1th0B1 GLU 467 HG3 0.04 0.02 -0.13 -0.04 2.34 2.23 1th0B1 ILE 468 H 0.05 0.50 0.31 -0.55 8.25 8.56 1th0B1 ILE 468 HA 0.08 0.22 1.11 -0.75 4.18 4.83 1th0B1 ILE 468 HB 0.03 0.07 0.06 -0.04 1.89 2.01 1th0B1 ILE 468 HG12 0.05 -0.03 -0.04 -0.04 1.49 1.42 1th0B1 ILE 468 HG13 0.04 -0.12 -0.41 -0.04 1.21 0.69 1th0B1 ILE 468 HG23 0.05 -0.02 -0.21 -0.04 0.93 0.71 1th0B1 ILE 468 HD13 0.02 0.05 -0.06 -0.04 0.88 0.85 1th0B1 ILE 469 H 0.11 0.73 0.36 -0.55 8.25 8.90 1th0B1 ILE 469 HA 0.11 0.34 1.16 -0.75 4.18 5.04 1th0B1 ILE 469 HB 0.17 -0.07 0.14 -0.04 1.89 2.09 1th0B1 ILE 469 HG12 0.06 0.03 -0.07 -0.04 1.49 1.47 1th0B1 ILE 469 HG13 0.07 -0.03 -0.33 -0.04 1.21 0.88 1th0B1 ILE 469 HG23 0.38 -0.01 -0.18 -0.04 0.93 1.08 1th0B1 ILE 469 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.71 1th0B1 LEU 470 H 0.09 0.67 0.43 -0.55 8.37 9.02 1th0B1 LEU 470 HA 0.11 0.22 1.06 -0.75 4.35 5.00 1th0B1 LEU 470 HB2 0.03 -0.04 0.15 -0.04 1.64 1.74 1th0B1 LEU 470 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.63 1th0B1 LEU 470 HG 0.03 0.03 -0.17 -0.04 1.64 1.49 1th0B1 LEU 470 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 1th0B1 LEU 470 HD23 0.06 0.01 -0.14 -0.04 0.89 0.78 1th0B1 VAL 471 H 0.13 0.60 0.27 -0.55 8.24 8.68 1th0B1 VAL 471 HA 0.23 0.20 1.01 -0.75 4.13 4.82 1th0B1 VAL 471 HB 0.08 -0.09 0.14 -0.04 2.12 2.22 1th0B1 VAL 471 HG13 0.19 0.02 -0.09 -0.04 0.97 1.04 1th0B1 VAL 471 HG23 0.15 0.02 -0.25 -0.04 0.95 0.84 1th0B1 PRO 472 HA 0.17 0.11 0.62 -0.51 4.44 4.83 1th0B1 PRO 472 HB2 0.33 -0.05 -0.00 -0.04 2.28 2.51 1th0B1 PRO 472 HB3 0.23 0.01 0.02 -0.04 2.02 2.24 1th0B1 PRO 472 HG2 0.12 0.03 -0.05 -0.04 2.03 2.09 1th0B1 PRO 472 HG3 0.10 0.03 -0.05 -0.04 2.03 2.06 1th0B1 PRO 472 HD2 0.23 0.14 0.04 -0.04 3.68 4.05 1th0B1 PRO 472 HD3 0.16 0.21 0.01 -0.04 3.65 3.99 1th0B1 ILE 473 H 0.17 0.77 0.34 -0.55 8.25 8.98 1th0B1 ILE 473 HA -0.03 0.20 1.00 -0.75 4.18 4.59 1th0B1 ILE 473 HB 0.03 -0.14 -0.04 -0.04 1.89 1.70 1th0B1 ILE 473 HG12 0.01 0.12 -0.25 -0.04 1.49 1.33 1th0B1 ILE 473 HG13 0.01 -0.08 -0.24 -0.04 1.21 0.85 1th0B1 ILE 473 HG23 -0.22 -0.01 -0.29 -0.04 0.93 0.37 1th0B1 ILE 473 HD13 -0.55 0.04 -0.25 -0.04 0.88 0.08 1th0B1 HIS 474 H -0.08 0.25 0.07 -0.55 8.41 8.11 1th0B1 HIS 474 HA -1.00 0.28 0.94 -0.75 4.63 4.09 1th0B1 HIS 474 HB2 -1.55 -0.05 -0.02 -0.04 3.26 1.60 1th0B1 HIS 474 HB3 -0.53 0.01 0.14 -0.04 3.20 2.78 1th0B1 HIS 474 HD2 -1.33 0.20 -0.30 -0.04 6.97 5.50 1th0B1 HIS 474 HE1 -0.03 -0.06 -0.05 -0.04 7.75 7.57 1th0B1 ARG 475 H -0.28 0.70 0.11 -0.55 8.46 8.44 1th0B1 ARG 475 HA -0.22 0.14 0.85 -0.75 4.34 4.35 1th0B1 ARG 475 HB2 -0.05 0.00 0.00 -0.04 1.90 1.81 1th0B1 ARG 475 HB3 -0.07 -0.02 -0.06 -0.04 1.80 1.60 1th0B1 ARG 475 HG2 -0.03 0.08 -0.08 -0.04 1.67 1.60 1th0B1 ARG 475 HG3 -0.05 -0.04 -0.34 -0.04 1.67 1.21 1th0B1 ARG 475 HD2 -0.01 -0.01 -0.10 -0.04 3.22 3.06 1th0B1 ARG 475 HD3 -0.02 -0.03 -0.12 -0.04 3.22 3.01 1th0B1 LYS 476 H -0.29 0.18 0.05 -0.55 8.42 7.81 1th0B1 LYS 476 HA -0.19 0.07 0.33 -0.75 4.32 3.77 1th0B1 LYS 476 HB2 -0.11 0.14 0.14 -0.04 1.87 1.99 1th0B1 LYS 476 HB3 -0.09 0.01 0.22 -0.04 1.79 1.89 1th0B1 LYS 476 HG2 -0.10 0.04 0.04 -0.04 1.46 1.41 1th0B1 LYS 476 HG3 -0.09 -0.04 -0.18 -0.04 1.46 1.10 1th0B1 LYS 476 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.57 1th0B1 LYS 476 HD3 -0.05 0.01 0.02 -0.04 1.68 1.63 1th0B1 LYS 476 HE2 -0.04 0.02 0.00 -0.04 2.99 2.93 1th0B1 LYS 476 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1th0B1 VAL 477 H -0.13 0.11 0.25 -0.55 8.24 7.92 1th0B1 VAL 477 HA -0.19 0.19 0.66 -0.75 4.13 4.03 1th0B1 VAL 477 HB -0.10 -0.04 0.12 -0.04 2.12 2.05 1th0B1 VAL 477 HG13 -0.27 -0.01 -0.06 -0.04 0.97 0.59 1th0B1 VAL 477 HG23 -0.37 0.01 0.05 -0.04 0.95 0.60 1th0B1 HIS 478 H -0.11 0.58 -0.06 -0.55 8.41 8.27 1th0B1 HIS 478 HA -0.16 0.11 0.86 -0.75 4.63 4.69 1th0B1 HIS 478 HB2 -0.11 -0.03 0.00 -0.04 3.26 3.09 1th0B1 HIS 478 HB3 -0.11 0.07 0.08 -0.04 3.20 3.20 1th0B1 HIS 478 HD2 0.00 -0.02 -0.19 -0.04 6.97 6.71 1th0B1 HIS 478 HE1 -0.04 -0.11 0.03 -0.04 7.75 7.59 1th0B1 TRP 479 H -0.38 0.07 0.15 -0.55 7.97 7.27 1th0B1 TRP 479 HA -0.16 0.38 1.05 -0.75 4.62 5.13 1th0B1 TRP 479 HB2 -0.25 -0.18 -0.24 -0.04 3.23 2.53 1th0B1 TRP 479 HB3 -0.18 0.06 -0.09 -0.04 3.23 2.98 1th0B1 TRP 479 HD1 -0.27 -0.04 -0.14 -0.04 7.22 6.73 1th0B1 TRP 479 HE1 -0.40 0.10 -0.11 -0.04 10.20 9.74 1th0B1 TRP 479 HE3 -0.12 0.03 -0.15 -0.04 7.59 7.31 1th0B1 TRP 479 HZ2 -0.61 -0.05 -0.13 -0.04 7.44 6.60 1th0B1 TRP 479 HZ3 -0.10 0.00 -0.14 -0.04 7.13 6.84 1th0B1 TRP 479 HH2 -0.31 -0.07 -0.07 -0.04 7.19 6.70 1th0B1 SER 480 H 0.07 0.60 0.38 -0.55 8.46 8.96 1th0B1 SER 480 HA -0.03 0.10 0.76 -0.75 4.49 4.57 1th0B1 SER 480 HB2 -0.25 0.05 0.13 -0.04 3.95 3.84 1th0B1 SER 480 HB3 -0.01 -0.05 -0.06 -0.04 3.93 3.77 1th0B1 LEU 481 H -0.17 0.61 0.34 -0.55 8.37 8.59 1th0B1 LEU 481 HA 0.07 0.21 1.09 -0.75 4.35 4.96 1th0B1 LEU 481 HB2 0.12 -0.00 -0.18 -0.04 1.64 1.54 1th0B1 LEU 481 HB3 0.12 -0.01 0.07 -0.04 1.64 1.78 1th0B1 LEU 481 HG 0.08 0.01 -0.41 -0.04 1.64 1.27 1th0B1 LEU 481 HD13 0.10 0.02 -0.14 -0.04 0.93 0.87 1th0B1 LEU 481 HD23 0.14 0.03 -0.13 -0.04 0.89 0.89 1th0B1 VAL 482 H 0.08 0.55 0.28 -0.55 8.24 8.60 1th0B1 VAL 482 HA 0.13 0.31 1.20 -0.75 4.13 5.01 1th0B1 VAL 482 HB 0.07 0.02 0.12 -0.04 2.12 2.29 1th0B1 VAL 482 HG13 0.11 0.00 -0.24 -0.04 0.97 0.80 1th0B1 VAL 482 HG23 0.16 -0.03 -0.18 -0.04 0.95 0.87 1th0B1 VAL 483 H 0.10 0.73 0.36 -0.55 8.24 8.88 1th0B1 VAL 483 HA 0.10 0.25 1.07 -0.75 4.13 4.80 1th0B1 VAL 483 HB 0.08 -0.09 0.13 -0.04 2.12 2.20 1th0B1 VAL 483 HG13 0.08 0.02 -0.23 -0.04 0.97 0.79 1th0B1 VAL 483 HG23 0.06 0.00 -0.18 -0.04 0.95 0.78 1th0B1 ILE 484 H 0.14 0.90 0.34 -0.55 8.25 9.08 1th0B1 ILE 484 HA 0.23 0.24 1.04 -0.75 4.18 4.94 1th0B1 ILE 484 HB 0.18 -0.05 0.22 -0.04 1.89 2.20 1th0B1 ILE 484 HG12 0.15 0.01 -0.13 -0.04 1.49 1.48 1th0B1 ILE 484 HG13 0.15 -0.01 -0.22 -0.04 1.21 1.09 1th0B1 ILE 484 HG23 0.30 -0.01 -0.21 -0.04 0.93 0.98 1th0B1 ILE 484 HD13 0.13 -0.01 -0.13 -0.04 0.88 0.83 1th0B1 ASP 485 H 0.19 0.81 0.22 -0.55 8.40 9.07 1th0B1 ASP 485 HA 0.09 0.24 0.96 -0.75 4.63 5.17 1th0B1 ASP 485 HB2 0.07 0.02 0.01 -0.04 2.71 2.78 1th0B1 ASP 485 HB3 0.05 -0.09 0.20 -0.04 2.70 2.82 1th0B1 LEU 486 H 0.11 0.54 0.14 -0.55 8.37 8.61 1th0B1 LEU 486 HA 0.14 -0.02 0.40 -0.75 4.35 4.12 1th0B1 LEU 486 HB2 0.10 0.14 0.09 -0.04 1.64 1.93 1th0B1 LEU 486 HB3 0.15 0.04 0.03 -0.04 1.64 1.82 1th0B1 LEU 486 HG 0.15 -0.03 -0.20 -0.04 1.64 1.52 1th0B1 LEU 486 HD13 0.06 0.05 -0.22 -0.04 0.93 0.79 1th0B1 LEU 486 HD23 0.45 -0.04 -0.12 -0.04 0.89 1.14 1th0B1 ARG 487 H 0.02 0.18 -0.14 -0.55 8.46 7.97 1th0B1 ARG 487 HA -0.02 0.12 0.42 -0.75 4.34 4.11 1th0B1 ARG 487 HB2 -0.00 -0.04 0.03 -0.04 1.90 1.85 1th0B1 ARG 487 HB3 -0.01 0.02 0.04 -0.04 1.80 1.81 1th0B1 ARG 487 HG2 0.02 0.04 0.05 -0.04 1.67 1.73 1th0B1 ARG 487 HG3 0.03 0.00 0.12 -0.04 1.67 1.78 1th0B1 ARG 487 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1th0B1 ARG 487 HD3 0.03 -0.01 0.02 -0.04 3.22 3.21 1th0B1 LYS 488 H -0.07 0.13 -0.27 -0.55 8.42 7.66 1th0B1 LYS 488 HA -0.12 0.24 0.85 -0.75 4.32 4.54 1th0B1 LYS 488 HB2 -0.04 -0.05 0.01 -0.04 1.87 1.75 1th0B1 LYS 488 HB3 -0.06 0.00 0.08 -0.04 1.79 1.77 1th0B1 LYS 488 HG2 -0.05 0.05 -0.03 -0.04 1.46 1.40 1th0B1 LYS 488 HG3 -0.03 -0.04 -0.26 -0.04 1.46 1.09 1th0B1 LYS 488 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1th0B1 LYS 488 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 1th0B1 LYS 488 HE2 0.00 0.01 -0.06 -0.04 2.99 2.91 1th0B1 LYS 488 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.87 1th0B1 LYS 489 H -0.34 0.22 -0.33 -0.55 8.42 7.42 1th0B1 LYS 489 HA -1.68 -0.03 0.29 -0.75 4.32 2.15 1th0B1 LYS 489 HB2 -0.71 0.22 0.03 -0.04 1.87 1.37 1th0B1 LYS 489 HB3 -2.36 -0.13 0.10 -0.04 1.79 -0.64 1th0B1 LYS 489 HG2 -0.92 -0.04 0.01 -0.04 1.46 0.46 1th0B1 LYS 489 HG3 -0.49 0.08 -0.14 -0.04 1.46 0.87 1th0B1 LYS 489 HD2 -0.45 0.16 -0.08 -0.04 1.69 1.28 1th0B1 LYS 489 HD3 -0.48 -0.12 -0.07 -0.04 1.68 0.96 1th0B1 LYS 489 HE2 -0.19 0.06 -0.05 -0.04 2.99 2.77 1th0B1 LYS 489 HE3 -0.13 -0.07 -0.01 -0.04 2.99 2.74 1th0B1 CYS 490 H -0.05 0.38 -0.01 -0.55 8.50 8.27 1th0B1 CYS 490 HA 0.21 0.28 0.97 -0.75 4.58 5.29 1th0B1 CYS 490 HB2 0.01 0.21 -0.23 -0.04 2.97 2.91 1th0B1 CYS 490 HB3 0.05 -0.11 -0.06 -0.04 2.97 2.81 1th0B1 LEU 491 H 0.29 0.49 0.31 -0.55 8.37 8.91 1th0B1 LEU 491 HA 0.23 0.37 1.12 -0.75 4.35 5.31 1th0B1 LEU 491 HB2 0.26 -0.00 0.21 -0.04 1.64 2.07 1th0B1 LEU 491 HB3 0.17 -0.07 -0.03 -0.04 1.64 1.67 1th0B1 LEU 491 HG 0.21 0.03 -0.06 -0.04 1.64 1.77 1th0B1 LEU 491 HD13 0.29 -0.02 -0.26 -0.04 0.93 0.91 1th0B1 LEU 491 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 1th0B1 LYS 492 H 0.15 0.67 0.37 -0.55 8.42 9.05 1th0B1 LYS 492 HA 0.17 0.31 1.12 -0.75 4.32 5.17 1th0B1 LYS 492 HB2 0.07 -0.07 0.09 -0.04 1.87 1.92 1th0B1 LYS 492 HB3 0.07 0.02 0.00 -0.04 1.79 1.84 1th0B1 LYS 492 HG2 0.14 0.03 -0.13 -0.04 1.46 1.46 1th0B1 LYS 492 HG3 0.11 -0.01 -0.22 -0.04 1.46 1.30 1th0B1 LYS 492 HD2 0.05 -0.01 -0.08 -0.04 1.69 1.61 1th0B1 LYS 492 HD3 0.06 0.00 -0.08 -0.04 1.68 1.62 1th0B1 LYS 492 HE2 0.06 0.00 -0.10 -0.04 2.99 2.91 1th0B1 LYS 492 HE3 0.06 -0.00 -0.11 -0.04 2.99 2.89 1th0B1 TYR 493 H 0.14 0.53 0.42 -0.55 8.29 8.83 1th0B1 TYR 493 HA 0.00 0.28 1.13 -0.75 4.56 5.22 1th0B1 TYR 493 HB2 0.01 0.03 -0.01 -0.04 3.06 3.05 1th0B1 TYR 493 HB3 -0.03 -0.13 0.23 -0.04 2.98 3.01 1th0B1 TYR 493 HD2 -0.06 0.04 -0.08 -0.04 7.15 7.01 1th0B1 TYR 493 HE2 -0.06 0.02 -0.39 -0.04 6.85 6.39 1th0B1 LEU 494 H -0.34 0.96 0.36 -0.55 8.37 8.81 1th0B1 LEU 494 HA -0.32 0.15 0.99 -0.75 4.35 4.42 1th0B1 LEU 494 HB2 -0.14 0.01 0.11 -0.04 1.64 1.59 1th0B1 LEU 494 HB3 -0.60 -0.00 -0.06 -0.04 1.64 0.94 1th0B1 LEU 494 HG -0.34 0.04 -0.09 -0.04 1.64 1.21 1th0B1 LEU 494 HD13 -0.08 -0.03 -0.42 -0.04 0.93 0.36 1th0B1 LEU 494 HD23 -0.37 0.01 -0.11 -0.04 0.89 0.38 1th0B1 ASP 495 H -0.22 0.37 0.12 -0.55 8.40 8.11 1th0B1 ASP 495 HA -0.03 0.13 0.97 -0.75 4.63 4.95 1th0B1 ASP 495 HB2 -0.33 0.05 -0.16 -0.04 2.71 2.22 1th0B1 ASP 495 HB3 -0.03 0.10 0.15 -0.04 2.70 2.88 1th0B1 SER 496 H 0.14 0.24 0.15 -0.55 8.46 8.44 1th0B1 SER 496 HA 0.07 0.30 0.54 -0.75 4.49 4.64 1th0B1 SER 496 HB2 -0.95 -0.09 0.18 -0.04 3.95 3.05 1th0B1 SER 496 HB3 -0.26 0.08 0.07 -0.04 3.93 3.77 1th0B1 MET 497 H 0.07 0.02 -0.44 -0.55 8.47 7.57 1th0B1 MET 497 HA -0.07 0.27 0.92 -0.75 4.52 4.89 1th0B1 MET 497 HB2 -0.22 -0.05 0.02 -0.04 2.15 1.86 1th0B1 MET 497 HB3 -0.15 0.07 0.16 -0.04 2.03 2.07 1th0B1 MET 497 HG2 0.03 -0.13 -0.12 -0.04 2.63 2.38 1th0B1 MET 497 HG3 -0.33 0.01 -0.00 -0.04 2.56 2.19 1th0B1 MET 497 HE3 -0.07 0.01 0.01 -0.04 2.10 2.01 1th0B1 GLY 498 H -0.01 0.28 -0.33 -0.55 8.43 7.83 1th0B1 GLY 498 HA2 -0.01 0.12 0.29 -0.51 4.01 3.90 1th0B1 GLY 498 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 1th0B1 GLN 499 H 0.05 0.01 -0.08 -0.55 8.47 7.90 1th0B1 GLN 499 HA 0.01 0.24 0.97 -0.75 4.36 4.82 1th0B1 GLN 499 HB2 0.16 -0.10 -0.10 -0.04 2.15 2.07 1th0B1 GLN 499 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 1th0B1 GLN 499 HG2 -0.03 -0.01 -0.31 -0.04 2.40 2.02 1th0B1 GLN 499 HG3 -0.03 -0.04 -0.08 -0.04 2.39 2.20 1th0B1 GLN 499 HE21 -0.03 0.01 0.03 -0.04 6.97 6.94 1th0B1 GLN 499 HE22 -0.03 -0.06 0.02 -0.04 7.69 7.58 1th0B1 LYS 500 H -0.06 0.17 0.16 -0.55 8.42 8.14 1th0B1 LYS 500 HA 0.03 0.20 0.82 -0.75 4.32 4.61 1th0B1 LYS 500 HB2 -0.32 0.00 0.10 -0.04 1.87 1.61 1th0B1 LYS 500 HB3 -0.68 -0.09 0.04 -0.04 1.79 1.02 1th0B1 LYS 500 HG2 -0.10 0.05 -0.04 -0.04 1.46 1.33 1th0B1 LYS 500 HG3 -0.06 0.04 -0.20 -0.04 1.46 1.20 1th0B1 LYS 500 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.56 1th0B1 LYS 500 HD3 0.01 0.06 -0.02 -0.04 1.68 1.69 1th0B1 LYS 500 HE2 -0.04 0.06 0.02 -0.04 2.99 2.99 1th0B1 LYS 500 HE3 -0.13 -0.08 0.04 -0.04 2.99 2.78 1th0B1 GLY 501 H -0.27 0.21 -0.00 -0.55 8.43 7.82 1th0B1 GLY 501 HA2 -0.57 0.22 0.84 -0.51 4.01 3.98 1th0B1 GLY 501 HA3 -1.44 0.07 0.27 -0.51 4.01 2.41 1th0B1 HIS 502 H -0.31 0.23 -0.18 -0.55 8.41 7.60 1th0B1 HIS 502 HA -0.07 0.13 0.39 -0.75 4.63 4.34 1th0B1 HIS 502 HB2 -0.03 -0.03 0.10 -0.04 3.26 3.26 1th0B1 HIS 502 HB3 0.02 0.09 -0.02 -0.04 3.20 3.25 1th0B1 HIS 502 HD2 0.02 0.04 0.00 -0.04 6.97 6.99 1th0B1 HIS 502 HE1 0.05 0.03 0.01 -0.04 7.75 7.79 1th0B1 ARG 503 H -0.02 0.15 -0.04 -0.55 8.46 8.00 1th0B1 ARG 503 HA -0.04 0.11 0.40 -0.75 4.34 4.05 1th0B1 ARG 503 HB2 -0.04 -0.01 0.07 -0.04 1.90 1.87 1th0B1 ARG 503 HB3 -0.03 0.07 -0.08 -0.04 1.80 1.72 1th0B1 ARG 503 HG2 -0.00 -0.02 -0.00 -0.04 1.67 1.60 1th0B1 ARG 503 HG3 -0.02 0.07 -0.00 -0.04 1.67 1.68 1th0B1 ARG 503 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.12 1th0B1 ARG 503 HD3 -0.02 0.05 -0.02 -0.04 3.22 3.20 1th0B1 ILE 504 H -0.17 0.03 -0.42 -0.55 8.25 7.14 1th0B1 ILE 504 HA 0.01 0.08 0.29 -0.75 4.18 3.81 1th0B1 ILE 504 HB -0.38 0.04 -0.01 -0.04 1.89 1.50 1th0B1 ILE 504 HG12 -0.18 0.05 -0.07 -0.04 1.49 1.25 1th0B1 ILE 504 HG13 -0.19 -0.09 -0.05 -0.04 1.21 0.85 1th0B1 ILE 504 HG23 -0.35 0.02 -0.24 -0.04 0.93 0.32 1th0B1 ILE 504 HD13 -0.34 0.01 -0.12 -0.04 0.88 0.39 1th0B1 CYS 505 H -0.17 0.46 -0.30 -0.55 8.50 7.95 1th0B1 CYS 505 HA -0.06 0.03 0.34 -0.75 4.58 4.14 1th0B1 CYS 505 HB2 -0.39 0.13 0.11 -0.04 2.97 2.78 1th0B1 CYS 505 HB3 -0.21 0.01 -0.07 -0.04 2.97 2.66 1th0B1 GLU 506 H -0.15 0.44 -0.13 -0.55 8.60 8.22 1th0B1 GLU 506 HA -0.10 0.05 0.38 -0.75 4.29 3.87 1th0B1 GLU 506 HB2 -0.06 0.06 0.13 -0.04 2.09 2.18 1th0B1 GLU 506 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.85 1th0B1 GLU 506 HG2 -0.08 0.01 -0.01 -0.04 2.34 2.22 1th0B1 GLU 506 HG3 -0.12 0.21 -0.02 -0.04 2.34 2.37 1th0B1 ILE 507 H -0.03 0.67 -0.15 -0.55 8.25 8.19 1th0B1 ILE 507 HA -0.03 0.01 0.40 -0.75 4.18 3.81 1th0B1 ILE 507 HB 0.08 0.13 0.11 -0.04 1.89 2.17 1th0B1 ILE 507 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 1th0B1 ILE 507 HG13 -0.02 0.09 0.05 -0.04 1.21 1.29 1th0B1 ILE 507 HG23 -0.09 -0.02 -0.18 -0.04 0.93 0.61 1th0B1 ILE 507 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1th0B1 LEU 508 H 0.02 0.47 -0.27 -0.55 8.37 8.04 1th0B1 LEU 508 HA 0.09 0.02 0.46 -0.75 4.35 4.16 1th0B1 LEU 508 HB2 0.02 0.10 0.07 -0.04 1.64 1.79 1th0B1 LEU 508 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.58 1th0B1 LEU 508 HG 0.15 0.05 -0.04 -0.04 1.64 1.75 1th0B1 LEU 508 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1th0B1 LEU 508 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1th0B1 LEU 509 H -0.05 0.52 -0.23 -0.55 8.37 8.07 1th0B1 LEU 509 HA -0.21 0.04 0.45 -0.75 4.35 3.87 1th0B1 LEU 509 HB2 -0.09 0.12 0.18 -0.04 1.64 1.81 1th0B1 LEU 509 HB3 -0.13 -0.04 -0.07 -0.04 1.64 1.36 1th0B1 LEU 509 HG -0.15 0.00 -0.07 -0.04 1.64 1.38 1th0B1 LEU 509 HD13 0.02 0.00 -0.15 -0.04 0.93 0.76 1th0B1 LEU 509 HD23 -0.55 -0.01 -0.04 -0.04 0.89 0.24 1th0B1 GLN 510 H -0.05 0.57 -0.16 -0.55 8.47 8.28 1th0B1 GLN 510 HA -0.09 0.02 0.45 -0.75 4.36 3.98 1th0B1 GLN 510 HB2 -0.05 0.02 0.10 -0.04 2.15 2.18 1th0B1 GLN 510 HB3 -0.03 0.16 0.15 -0.04 2.02 2.27 1th0B1 GLN 510 HG2 -0.04 0.00 0.00 -0.04 2.40 2.33 1th0B1 GLN 510 HG3 -0.04 -0.04 -0.15 -0.04 2.39 2.11 1th0B1 GLN 510 HE21 -0.09 0.02 0.02 -0.04 6.97 6.88 1th0B1 GLN 510 HE22 -0.10 -0.04 0.02 -0.04 7.69 7.52 1th0B1 TYR 511 H 0.08 0.40 -0.34 -0.55 8.29 7.87 1th0B1 TYR 511 HA -0.04 -0.04 0.37 -0.75 4.56 4.10 1th0B1 TYR 511 HB2 -0.03 0.01 0.06 -0.04 3.06 3.06 1th0B1 TYR 511 HB3 -0.02 0.19 0.16 -0.04 2.98 3.27 1th0B1 TYR 511 HD2 0.11 0.02 -0.11 -0.04 7.15 7.13 1th0B1 TYR 511 HE2 0.24 0.02 -0.13 -0.04 6.85 6.94 1th0B1 LEU 512 H -0.02 0.53 -0.22 -0.55 8.37 8.12 1th0B1 LEU 512 HA -0.18 0.00 0.38 -0.75 4.35 3.80 1th0B1 LEU 512 HB2 -0.24 0.16 0.12 -0.04 1.64 1.65 1th0B1 LEU 512 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.46 1th0B1 LEU 512 HG 0.01 0.16 0.01 -0.04 1.64 1.77 1th0B1 LEU 512 HD13 -0.36 -0.01 -0.10 -0.04 0.93 0.43 1th0B1 LEU 512 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.73 1th0B1 GLN 513 H -0.17 0.44 -0.31 -0.55 8.47 7.87 1th0B1 GLN 513 HA -0.13 -0.04 0.48 -0.75 4.36 3.91 1th0B1 GLN 513 HB2 -0.14 0.00 0.13 -0.04 2.15 2.11 1th0B1 GLN 513 HB3 -0.14 0.19 0.24 -0.04 2.02 2.26 1th0B1 GLN 513 HG2 -0.09 -0.00 0.03 -0.04 2.40 2.30 1th0B1 GLN 513 HG3 -0.13 0.02 -0.16 -0.04 2.39 2.09 1th0B1 GLN 513 HE21 -0.09 0.00 0.08 -0.04 6.97 6.92 1th0B1 GLN 513 HE22 -0.10 0.04 -0.06 -0.04 7.69 7.52 1th0B1 ASP 514 H -0.31 0.57 -0.05 -0.55 8.40 8.07 1th0B1 ASP 514 HA -0.34 0.02 0.45 -0.75 4.63 4.00 1th0B1 ASP 514 HB2 -0.76 0.10 0.18 -0.04 2.71 2.19 1th0B1 ASP 514 HB3 -1.38 -0.05 0.01 -0.04 2.70 1.24 1th0B1 GLU 515 H -0.59 0.73 -0.05 -0.55 8.60 8.14 1th0B1 GLU 515 HA -0.12 0.01 0.40 -0.75 4.29 3.83 1th0B1 GLU 515 HB2 -0.61 0.01 0.08 -0.04 2.09 1.52 1th0B1 GLU 515 HB3 -0.20 0.07 0.13 -0.04 1.99 1.94 1th0B1 GLU 515 HG2 0.03 -0.05 -0.04 -0.04 2.34 2.25 1th0B1 GLU 515 HG3 0.25 -0.02 -0.17 -0.04 2.34 2.36 1th0B1 SER 516 H -0.05 0.54 -0.30 -0.55 8.46 8.10 1th0B1 SER 516 HA -0.12 -0.03 0.47 -0.75 4.49 4.06 1th0B1 SER 516 HB2 -0.27 0.05 0.11 -0.04 3.95 3.80 1th0B1 SER 516 HB3 -0.18 0.05 0.22 -0.04 3.93 3.98 1th0B1 LYS 517 H -0.15 0.65 0.11 -0.55 8.42 8.48 1th0B1 LYS 517 HA -0.08 -0.06 0.43 -0.75 4.32 3.85 1th0B1 LYS 517 HB2 -0.10 -0.03 0.09 -0.04 1.87 1.79 1th0B1 LYS 517 HB3 -0.14 0.05 0.18 -0.04 1.79 1.84 1th0B1 LYS 517 HG2 -0.05 0.03 -0.27 -0.04 1.46 1.13 1th0B1 LYS 517 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.31 1th0B1 LYS 517 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 1th0B1 LYS 517 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.51 1th0B1 LYS 517 HE2 -0.13 0.01 -0.01 -0.04 2.99 2.83 1th0B1 LYS 517 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.85 1th0B1 THR 518 H -0.09 0.50 -0.30 -0.55 8.28 7.84 1th0B1 THR 518 HA 0.02 0.08 0.62 -0.75 4.39 4.36 1th0B1 THR 518 HB 0.12 0.04 0.12 -0.04 4.32 4.57 1th0B1 THR 518 HG23 0.18 -0.02 -0.08 -0.04 1.22 1.26 1th0B1 LYS 519 H 0.05 0.55 0.06 -0.55 8.42 8.52 1th0B1 LYS 519 HA 0.07 0.13 0.74 -0.75 4.32 4.50 1th0B1 LYS 519 HB2 0.14 0.25 0.25 -0.04 1.87 2.47 1th0B1 LYS 519 HB3 0.11 -0.05 0.02 -0.04 1.79 1.83 1th0B1 LYS 519 HG2 0.15 -0.02 0.08 -0.04 1.46 1.62 1th0B1 LYS 519 HG3 0.11 -0.01 0.07 -0.04 1.46 1.58 1th0B1 LYS 519 HD2 0.14 -0.04 -0.33 -0.04 1.69 1.42 1th0B1 LYS 519 HD3 0.21 0.02 0.07 -0.04 1.68 1.94 1th0B1 LYS 519 HE2 0.13 -0.02 -0.03 -0.04 2.99 3.03 1th0B1 LYS 519 HE3 0.19 -0.06 -0.04 -0.04 2.99 3.04 1th0B1 ARG 520 H -0.02 0.57 0.14 -0.55 8.46 8.59 1th0B1 ARG 520 HA -0.00 0.19 0.89 -0.75 4.34 4.67 1th0B1 ARG 520 HB2 -0.14 0.06 0.01 -0.04 1.90 1.79 1th0B1 ARG 520 HB3 -0.07 -0.02 0.04 -0.04 1.80 1.70 1th0B1 ARG 520 HG2 0.02 0.04 -0.14 -0.04 1.67 1.56 1th0B1 ARG 520 HG3 -0.01 -0.05 -0.05 -0.04 1.67 1.52 1th0B1 ARG 520 HD2 -0.08 0.03 -0.06 -0.04 3.22 3.07 1th0B1 ARG 520 HD3 0.01 -0.10 -0.07 -0.04 3.22 3.02 1th0B1 ASN 521 H -0.03 0.15 -0.26 -0.55 8.53 7.85 1th0B1 ASN 521 HA -0.03 0.23 0.36 -0.75 4.76 4.57 1th0B1 ASN 521 HB2 -0.01 0.00 -0.20 -0.04 2.88 2.64 1th0B1 ASN 521 HB3 -0.01 0.16 0.14 -0.04 2.79 3.04 1th0B1 ASN 521 HD21 -0.01 -0.07 0.05 -0.04 7.03 6.96 1th0B1 ASN 521 HD22 -0.01 0.02 0.09 -0.04 7.74 7.80 1th0B1 SER 522 H -0.08 0.29 -0.09 -0.55 8.46 8.04 1th0B1 SER 522 HA -0.05 0.06 0.49 -0.75 4.49 4.24 1th0B1 SER 522 HB2 -0.07 -0.02 -0.00 -0.04 3.95 3.82 1th0B1 SER 522 HB3 -0.06 0.19 -0.25 -0.04 3.93 3.77 1th0B1 ASP 523 H -0.05 0.14 0.09 -0.55 8.40 8.04 1th0B1 ASP 523 HA -0.08 0.14 0.84 -0.75 4.63 4.77 1th0B1 ASP 523 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.68 1th0B1 ASP 523 HB3 -0.04 0.06 0.09 -0.04 2.70 2.78 1th0B1 LEU 524 H -0.08 0.08 0.18 -0.55 8.37 8.01 1th0B1 LEU 524 HA 0.02 0.15 0.51 -0.75 4.35 4.27 1th0B1 LEU 524 HB2 -0.09 -0.07 0.04 -0.04 1.64 1.48 1th0B1 LEU 524 HB3 -0.01 0.03 -0.13 -0.04 1.64 1.49 1th0B1 LEU 524 HG -0.09 0.03 -0.13 -0.04 1.64 1.40 1th0B1 LEU 524 HD13 -0.37 -0.00 -0.17 -0.04 0.93 0.35 1th0B1 LEU 524 HD23 0.11 0.02 -0.09 -0.04 0.89 0.89 1th0B1 ASN 525 H 0.21 0.24 0.03 -0.55 8.53 8.46 1th0B1 ASN 525 HA 0.07 0.16 0.81 -0.75 4.76 5.05 1th0B1 ASN 525 HB2 0.07 0.10 0.05 -0.04 2.88 3.05 1th0B1 ASN 525 HB3 0.13 0.03 0.21 -0.04 2.79 3.12 1th0B1 ASN 525 HD21 0.04 0.03 -0.01 -0.04 7.03 7.06 1th0B1 ASN 525 HD22 0.06 0.03 0.08 -0.04 7.74 7.86 1th0B1 LEU 526 H 0.07 0.31 -0.08 -0.55 8.37 8.13 1th0B1 LEU 526 HA 0.20 0.07 0.27 -0.75 4.35 4.13 1th0B1 LEU 526 HB2 0.05 -0.01 0.03 -0.04 1.64 1.67 1th0B1 LEU 526 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 1th0B1 LEU 526 HG -0.02 0.05 0.01 -0.04 1.64 1.64 1th0B1 LEU 526 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 1th0B1 LEU 526 HD23 -0.13 -0.00 -0.07 -0.04 0.89 0.64 1th0B1 LEU 527 H 0.10 0.03 -0.35 -0.55 8.37 7.60 1th0B1 LEU 527 HA 0.09 0.10 0.40 -0.75 4.35 4.18 1th0B1 LEU 527 HB2 0.06 -0.05 0.03 -0.04 1.64 1.64 1th0B1 LEU 527 HB3 0.04 0.06 -0.01 -0.04 1.64 1.69 1th0B1 LEU 527 HG 0.04 0.04 0.04 -0.04 1.64 1.71 1th0B1 LEU 527 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1th0B1 LEU 527 HD23 0.02 0.00 0.00 -0.04 0.89 0.88 1th0B1 GLU 528 H 0.16 0.39 -0.28 -0.55 8.60 8.32 1th0B1 GLU 528 HA 0.01 0.16 0.77 -0.75 4.29 4.47 1th0B1 GLU 528 HB2 -0.13 0.03 0.10 -0.04 2.09 2.05 1th0B1 GLU 528 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.95 1th0B1 GLU 528 HG2 0.08 -0.19 0.05 -0.04 2.34 2.24 1th0B1 GLU 528 HG3 0.10 0.15 0.09 -0.04 2.34 2.64 1th0B1 TRP 529 H 0.33 0.34 -0.26 -0.55 7.97 7.83 1th0B1 TRP 529 HA 0.05 0.37 0.93 -0.75 4.62 5.21 1th0B1 TRP 529 HB2 0.05 0.04 0.11 -0.04 3.23 3.39 1th0B1 TRP 529 HB3 0.07 -0.03 -0.06 -0.04 3.23 3.16 1th0B1 TRP 529 HD1 0.04 0.14 -0.24 -0.04 7.22 7.12 1th0B1 TRP 529 HE1 0.06 -0.09 -0.10 -0.04 10.20 10.04 1th0B1 TRP 529 HE3 0.09 0.11 -0.28 -0.04 7.59 7.46 1th0B1 TRP 529 HZ2 0.17 0.01 -0.06 -0.04 7.44 7.52 1th0B1 TRP 529 HZ3 0.09 0.02 -0.34 -0.04 7.13 6.85 1th0B1 TRP 529 HH2 0.11 -0.02 -0.17 -0.04 7.19 7.06 1th0B1 THR 530 H 0.28 0.58 0.44 -0.55 8.28 9.03 1th0B1 THR 530 HA 0.17 0.15 0.93 -0.75 4.39 4.89 1th0B1 THR 530 HB 0.07 -0.00 0.06 -0.04 4.32 4.42 1th0B1 THR 530 HG23 0.03 -0.02 0.05 -0.04 1.22 1.24 1th0B1 HIS 531 H 0.07 0.30 0.25 -0.55 8.41 8.49 1th0B1 HIS 531 HA 0.17 0.25 0.78 -0.75 4.63 5.07 1th0B1 HIS 531 HB2 0.14 0.01 0.15 -0.04 3.26 3.52 1th0B1 HIS 531 HB3 0.14 0.02 -0.23 -0.04 3.20 3.08 1th0B1 HIS 531 HD2 0.15 -0.06 -0.28 -0.04 6.97 6.74 1th0B1 HIS 531 HE1 -0.06 0.00 -0.04 -0.04 7.75 7.60 1th0B1 HIS 532 H 0.27 0.60 0.37 -0.55 8.41 9.11 1th0B1 HIS 532 HA -0.04 0.06 0.69 -0.75 4.63 4.58 1th0B1 HIS 532 HB2 -0.02 0.12 -0.12 -0.04 3.26 3.21 1th0B1 HIS 532 HB3 0.04 -0.00 -0.03 -0.04 3.20 3.16 1th0B1 HIS 532 HD2 0.00 -0.03 -0.19 -0.04 6.97 6.71 1th0B1 HIS 532 HE1 0.01 -0.04 0.02 -0.04 7.75 7.70 1th0B1 SER 533 H -0.17 0.19 0.16 -0.55 8.46 8.10 1th0B1 SER 533 HA 0.02 0.06 0.97 -0.75 4.49 4.78 1th0B1 SER 533 HB2 -0.05 0.03 0.15 -0.04 3.95 4.04 1th0B1 SER 533 HB3 0.01 0.21 0.09 -0.04 3.93 4.21 1th0B1 MET 534 H -0.14 0.58 0.34 -0.55 8.47 8.70 1th0B1 MET 534 HA -0.19 0.01 0.46 -0.75 4.52 4.04 1th0B1 MET 534 HB2 -0.18 -0.06 0.22 -0.04 2.15 2.09 1th0B1 MET 534 HB3 -0.16 0.06 -0.02 -0.04 2.03 1.86 1th0B1 MET 534 HG2 -0.10 0.02 0.01 -0.04 2.63 2.51 1th0B1 MET 534 HG3 -0.17 -0.01 -0.06 -0.04 2.56 2.28 1th0B1 MET 534 HE3 0.12 0.00 -0.09 -0.04 2.10 2.10 1th0B1 LYS 535 H -0.12 0.09 0.22 -0.55 8.42 8.05 1th0B1 LYS 535 HA -0.05 0.20 0.61 -0.75 4.32 4.33 1th0B1 LYS 535 HB2 -0.37 -0.08 0.12 -0.04 1.87 1.49 1th0B1 LYS 535 HB3 0.04 0.03 0.14 -0.04 1.79 1.96 1th0B1 LYS 535 HG2 0.02 0.07 0.00 -0.04 1.46 1.52 1th0B1 LYS 535 HG3 0.07 0.02 0.09 -0.04 1.46 1.60 1th0B1 LYS 535 HD2 0.32 -0.01 0.03 -0.04 1.69 1.99 1th0B1 LYS 535 HD3 0.13 0.01 0.04 -0.04 1.68 1.82 1th0B1 LYS 535 HE2 0.11 0.00 0.02 -0.04 2.99 3.08 1th0B1 LYS 535 HE3 0.12 0.00 0.02 -0.04 2.99 3.09 1th0B1 PRO 536 HA -0.02 0.13 0.40 -0.51 4.44 4.44 1th0B1 PRO 536 HB2 0.07 0.01 0.04 -0.04 2.28 2.36 1th0B1 PRO 536 HB3 0.02 0.04 0.11 -0.04 2.02 2.16 1th0B1 PRO 536 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 1th0B1 PRO 536 HG3 0.00 0.01 0.13 -0.04 2.03 2.13 1th0B1 PRO 536 HD2 0.07 0.09 0.21 -0.04 3.68 4.00 1th0B1 PRO 536 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 1th0B1 HIS 537 H -0.10 0.01 -0.40 -0.55 8.41 7.37 1th0B1 HIS 537 HA 0.00 0.23 0.79 -0.75 4.63 4.90 1th0B1 HIS 537 HB2 0.01 0.04 0.09 -0.04 3.26 3.35 1th0B1 HIS 537 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.14 1th0B1 HIS 537 HD2 0.01 -0.04 -0.01 -0.04 6.97 6.88 1th0B1 HIS 537 HE1 0.02 0.02 -0.04 -0.04 7.75 7.70 1th0B1 GLU 538 H -0.36 0.39 -0.15 -0.55 8.60 7.94 1th0B1 GLU 538 HA -0.15 0.13 0.60 -0.75 4.29 4.12 1th0B1 GLU 538 HB2 -0.19 0.07 0.14 -0.04 2.09 2.07 1th0B1 GLU 538 HB3 -0.11 0.01 0.08 -0.04 1.99 1.93 1th0B1 GLU 538 HG2 -0.23 0.08 -0.00 -0.04 2.34 2.14 1th0B1 GLU 538 HG3 -0.62 -0.12 0.05 -0.04 2.34 1.61 1th0B1 ILE 539 H -0.11 0.26 -0.20 -0.55 8.25 7.65 1th0B1 ILE 539 HA -0.13 0.25 0.69 -0.75 4.18 4.24 1th0B1 ILE 539 HB -0.26 0.03 -0.03 -0.04 1.89 1.59 1th0B1 ILE 539 HG12 -0.15 -0.00 -0.15 -0.04 1.49 1.15 1th0B1 ILE 539 HG13 -0.06 0.07 -0.27 -0.04 1.21 0.92 1th0B1 ILE 539 HG23 -0.26 -0.03 -0.22 -0.04 0.93 0.37 1th0B1 ILE 539 HD13 -0.37 -0.02 -0.13 -0.04 0.88 0.32 1th0B1 PRO 540 HA 0.08 0.03 0.47 -0.51 4.44 4.51 1th0B1 PRO 540 HB2 0.28 -0.16 -0.05 -0.04 2.28 2.30 1th0B1 PRO 540 HB3 -0.03 0.21 0.17 -0.04 2.02 2.33 1th0B1 PRO 540 HG2 0.21 -0.10 -0.04 -0.04 2.03 2.06 1th0B1 PRO 540 HG3 -0.90 0.07 -0.11 -0.04 2.03 1.05 1th0B1 PRO 540 HD2 -0.14 0.02 0.17 -0.04 3.68 3.68 1th0B1 PRO 540 HD3 -0.22 0.36 0.13 -0.04 3.65 3.88 1th0B1 GLN 541 H 0.11 0.09 0.24 -0.55 8.47 8.37 1th0B1 GLN 541 HA -0.05 0.15 0.97 -0.75 4.36 4.68 1th0B1 GLN 541 HB2 0.02 -0.07 0.09 -0.04 2.15 2.16 1th0B1 GLN 541 HB3 -0.04 0.11 0.15 -0.04 2.02 2.19 1th0B1 GLN 541 HG2 0.03 0.21 0.13 -0.04 2.40 2.73 1th0B1 GLN 541 HG3 0.01 -0.06 0.08 -0.04 2.39 2.38 1th0B1 GLN 541 HE21 -0.01 -0.06 -0.11 -0.04 6.97 6.76 1th0B1 GLN 541 HE22 0.02 0.54 -0.21 -0.04 7.69 7.99 1th0B1 GLN 542 H -0.35 0.73 0.38 -0.55 8.47 8.68 1th0B1 GLN 542 HA -0.40 -0.05 0.56 -0.75 4.36 3.72 1th0B1 GLN 542 HB2 -0.75 -0.06 0.08 -0.04 2.15 1.37 1th0B1 GLN 542 HB3 -0.21 0.13 0.10 -0.04 2.02 2.00 1th0B1 GLN 542 HG2 -0.01 0.06 0.00 -0.04 2.40 2.41 1th0B1 GLN 542 HG3 -0.06 -0.11 -0.01 -0.04 2.39 2.18 1th0B1 GLN 542 HE21 0.11 -0.00 -0.03 -0.04 6.97 7.01 1th0B1 GLN 542 HE22 0.09 0.52 0.13 -0.04 7.69 8.39 1th0B1 LEU 543 H 0.12 0.04 0.22 -0.55 8.37 8.21 1th0B1 LEU 543 HA 0.04 0.31 1.00 -0.75 4.35 4.94 1th0B1 LEU 543 HB2 0.12 -0.06 0.09 -0.04 1.64 1.75 1th0B1 LEU 543 HB3 0.07 0.03 0.19 -0.04 1.64 1.89 1th0B1 LEU 543 HG 0.11 0.08 -0.13 -0.04 1.64 1.66 1th0B1 LEU 543 HD13 0.09 -0.01 0.02 -0.04 0.93 0.99 1th0B1 LEU 543 HD23 0.04 0.07 -0.13 -0.04 0.89 0.84 1th0B1 ASN 544 H 0.09 0.02 0.06 -0.55 8.53 8.16 1th0B1 ASN 544 HA 0.09 0.30 0.76 -0.75 4.76 5.15 1th0B1 ASN 544 HB2 0.15 -0.00 0.18 -0.04 2.88 3.17 1th0B1 ASN 544 HB3 0.15 0.13 -0.05 -0.04 2.79 2.99 1th0B1 ASN 544 HD21 0.21 0.00 -0.01 -0.04 7.03 7.20 1th0B1 ASN 544 HD22 0.22 0.13 -0.02 -0.04 7.74 8.03 1th0B1 GLY 545 H 0.14 0.23 0.10 -0.55 8.43 8.36 1th0B1 GLY 545 HA2 0.16 0.21 0.83 -0.51 4.01 4.70 1th0B1 GLY 545 HA3 0.19 0.10 0.38 -0.51 4.01 4.17 1th0B1 SER 546 H 0.25 -0.11 -0.24 -0.55 8.46 7.83 1th0B1 SER 546 HA 0.73 0.26 0.80 -0.75 4.49 5.52 1th0B1 SER 546 HB2 0.39 0.10 -0.30 -0.04 3.95 4.10 1th0B1 SER 546 HB3 0.31 0.16 -0.22 -0.04 3.93 4.14 1th0B1 ASP 547 H 0.23 0.00 0.03 -0.55 8.40 8.12 1th0B1 ASP 547 HA 0.17 0.35 0.88 -0.75 4.63 5.28 1th0B1 ASP 547 HB2 0.35 -0.03 0.09 -0.04 2.71 3.08 1th0B1 ASP 547 HB3 0.34 -0.03 0.16 -0.04 2.70 3.13 1th0B1 CYS 548 H 0.13 0.21 -0.22 -0.55 8.50 8.07 1th0B1 CYS 548 HA 0.06 0.03 0.37 -0.75 4.58 4.29 1th0B1 CYS 548 HB2 -0.12 0.13 0.20 -0.04 2.97 3.14 1th0B1 CYS 548 HB3 0.16 0.05 0.13 -0.04 2.97 3.26 1th0B1 GLY 549 H 0.00 0.18 -0.25 -0.55 8.43 7.81 1th0B1 GLY 549 HA2 -0.36 0.08 0.39 -0.51 4.01 3.61 1th0B1 GLY 549 HA3 -0.37 0.09 0.26 -0.51 4.01 3.48 1th0B1 MET 550 H -0.04 0.15 -0.17 -0.55 8.47 7.86 1th0B1 MET 550 HA -0.25 0.09 0.40 -0.75 4.52 4.01 1th0B1 MET 550 HB2 -0.03 0.03 0.16 -0.04 2.15 2.27 1th0B1 MET 550 HB3 -0.21 -0.01 -0.05 -0.04 2.03 1.72 1th0B1 MET 550 HG2 -0.07 0.01 0.04 -0.04 2.63 2.56 1th0B1 MET 550 HG3 -0.07 0.03 -0.00 -0.04 2.56 2.48 1th0B1 MET 550 HE3 -0.24 0.00 -0.13 -0.04 2.10 1.69 1th0B1 PHE 551 H 0.15 0.54 -0.11 -0.55 8.34 8.38 1th0B1 PHE 551 HA -0.35 0.04 0.33 -0.75 4.62 3.90 1th0B1 PHE 551 HB2 -0.20 0.06 0.10 -0.04 3.15 3.07 1th0B1 PHE 551 HB3 -0.71 0.00 -0.08 -0.04 3.06 2.23 1th0B1 PHE 551 HD2 -0.13 0.13 -0.11 -0.04 7.28 7.13 1th0B1 PHE 551 HE2 0.12 -0.02 -0.27 -0.04 7.38 7.18 1th0B1 PHE 551 HZ 0.12 0.02 -0.17 -0.04 7.32 7.25 1th0B1 THR 552 H -0.07 0.48 -0.26 -0.55 8.28 7.88 1th0B1 THR 552 HA 0.05 -0.01 0.25 -0.75 4.39 3.92 1th0B1 THR 552 HB -0.11 0.14 0.07 -0.04 4.32 4.38 1th0B1 THR 552 HG23 0.07 -0.02 -0.21 -0.04 1.22 1.02 1th0B1 CYS 553 H -0.19 0.44 -0.26 -0.55 8.50 7.94 1th0B1 CYS 553 HA 0.04 0.04 0.38 -0.75 4.58 4.28 1th0B1 CYS 553 HB2 -0.39 0.09 0.11 -0.04 2.97 2.74 1th0B1 CYS 553 HB3 -0.56 -0.00 -0.07 -0.04 2.97 2.29 1th0B1 LYS 554 H -0.31 0.60 -0.13 -0.55 8.42 8.03 1th0B1 LYS 554 HA -0.18 0.05 0.44 -0.75 4.32 3.88 1th0B1 LYS 554 HB2 -0.76 0.05 0.07 -0.04 1.87 1.19 1th0B1 LYS 554 HB3 -1.36 -0.04 -0.07 -0.04 1.79 0.27 1th0B1 LYS 554 HG2 -0.73 0.05 -0.03 -0.04 1.46 0.72 1th0B1 LYS 554 HG3 -1.25 -0.08 -0.09 -0.04 1.46 0.00 1th0B1 LYS 554 HD2 -2.31 -0.02 -0.05 -0.04 1.69 -0.73 1th0B1 LYS 554 HD3 -0.60 -0.00 0.01 -0.04 1.68 1.04 1th0B1 LYS 554 HE2 -0.55 -0.01 -0.16 -0.04 2.99 2.23 1th0B1 LYS 554 HE3 -0.92 -0.02 -0.07 -0.04 2.99 1.94 1th0B1 TYR 555 H 0.04 0.78 -0.11 -0.55 8.29 8.46 1th0B1 TYR 555 HA 0.20 0.01 0.35 -0.75 4.56 4.37 1th0B1 TYR 555 HB2 0.09 0.08 0.09 -0.04 3.06 3.28 1th0B1 TYR 555 HB3 0.07 -0.05 -0.09 -0.04 2.98 2.87 1th0B1 TYR 555 HD2 0.13 -0.01 -0.12 -0.04 7.15 7.11 1th0B1 TYR 555 HE2 0.08 -0.07 -0.24 -0.04 6.85 6.58 1th0B1 ALA 556 H 0.19 0.45 -0.30 -0.55 8.40 8.20 1th0B1 ALA 556 HA 0.11 -0.04 0.24 -0.75 4.34 3.89 1th0B1 ALA 556 HB3 0.09 0.04 0.03 -0.04 1.41 1.53 1th0B1 ASP 557 H 0.15 0.57 -0.14 -0.55 8.40 8.43 1th0B1 ASP 557 HA -0.02 0.02 0.34 -0.75 4.63 4.22 1th0B1 ASP 557 HB2 0.18 -0.01 0.05 -0.04 2.71 2.89 1th0B1 ASP 557 HB3 0.16 0.01 0.14 -0.04 2.70 2.97 1th0B1 TYR 558 H 0.45 0.52 -0.17 -0.55 8.29 8.53 1th0B1 TYR 558 HA -0.00 0.03 0.39 -0.75 4.56 4.22 1th0B1 TYR 558 HB2 0.18 0.07 0.12 -0.04 3.06 3.39 1th0B1 TYR 558 HB3 0.07 0.24 -0.14 -0.04 2.98 3.11 1th0B1 TYR 558 HD2 0.09 0.24 -0.11 -0.04 7.15 7.33 1th0B1 TYR 558 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1th0B1 ILE 559 H 0.17 0.66 -0.03 -0.55 8.25 8.50 1th0B1 ILE 559 HA 0.05 0.04 0.40 -0.75 4.18 3.92 1th0B1 ILE 559 HB 0.09 0.13 0.00 -0.04 1.89 2.08 1th0B1 ILE 559 HG12 0.03 -0.01 -0.02 -0.04 1.49 1.45 1th0B1 ILE 559 HG13 0.05 0.02 -0.04 -0.04 1.21 1.20 1th0B1 ILE 559 HG23 0.04 -0.02 -0.26 -0.04 0.93 0.65 1th0B1 ILE 559 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.70 1th0B1 SER 560 H 0.01 0.69 -0.25 -0.55 8.46 8.35 1th0B1 SER 560 HA -0.02 -0.05 0.31 -0.75 4.49 3.97 1th0B1 SER 560 HB2 -0.07 -0.04 0.02 -0.04 3.95 3.82 1th0B1 SER 560 HB3 -0.04 -0.04 0.02 -0.04 3.93 3.84 1th0B1 ARG 561 H -0.15 0.31 -0.67 -0.55 8.46 7.40 1th0B1 ARG 561 HA -0.34 0.21 0.91 -0.75 4.34 4.38 1th0B1 ARG 561 HB2 -1.30 -0.03 0.18 -0.04 1.90 0.71 1th0B1 ARG 561 HB3 -1.27 0.02 -0.05 -0.04 1.80 0.46 1th0B1 ARG 561 HG2 -0.31 0.19 0.08 -0.04 1.67 1.59 1th0B1 ARG 561 HG3 -0.36 -0.09 0.03 -0.04 1.67 1.20 1th0B1 ARG 561 HD2 -0.44 -0.05 -0.03 -0.04 3.22 2.66 1th0B1 ARG 561 HD3 -0.48 0.00 -0.07 -0.04 3.22 2.63 1th0B1 ASP 562 H -0.05 0.48 -0.17 -0.55 8.40 8.11 1th0B1 ASP 562 HA 0.01 -0.01 0.28 -0.75 4.63 4.15 1th0B1 ASP 562 HB2 0.02 0.14 -0.19 -0.04 2.71 2.65 1th0B1 ASP 562 HB3 0.02 -0.07 0.17 -0.04 2.70 2.77 1th0B1 LYS 563 H -0.05 0.31 -0.54 -0.55 8.42 7.59 1th0B1 LYS 563 HA 0.03 0.10 0.62 -0.75 4.32 4.31 1th0B1 LYS 563 HB2 -0.12 0.08 0.02 -0.04 1.87 1.81 1th0B1 LYS 563 HB3 -0.09 -0.07 0.07 -0.04 1.79 1.66 1th0B1 LYS 563 HG2 0.09 0.06 -0.08 -0.04 1.46 1.49 1th0B1 LYS 563 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1th0B1 LYS 563 HD2 -0.18 0.03 -0.02 -0.04 1.69 1.49 1th0B1 LYS 563 HD3 -0.56 -0.06 -0.05 -0.04 1.68 0.97 1th0B1 LYS 563 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.97 1th0B1 LYS 563 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.93 1th0B1 PRO 564 HA 0.05 -0.00 0.35 -0.51 4.44 4.33 1th0B1 PRO 564 HB2 0.07 -0.04 0.01 -0.04 2.28 2.28 1th0B1 PRO 564 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 1th0B1 PRO 564 HG2 0.04 0.00 0.07 -0.04 2.03 2.11 1th0B1 PRO 564 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 1th0B1 PRO 564 HD2 0.07 0.04 0.20 -0.04 3.68 3.95 1th0B1 PRO 564 HD3 0.05 0.33 0.32 -0.04 3.65 4.31 1th0B1 ILE 565 H -0.01 0.14 0.11 -0.55 8.25 7.94 1th0B1 ILE 565 HA -0.22 0.05 0.51 -0.75 4.18 3.76 1th0B1 ILE 565 HB -0.18 0.05 0.26 -0.04 1.89 1.99 1th0B1 ILE 565 HG12 0.06 0.04 0.01 -0.04 1.49 1.56 1th0B1 ILE 565 HG13 0.01 0.04 0.05 -0.04 1.21 1.27 1th0B1 ILE 565 HG23 -0.54 -0.01 -0.04 -0.04 0.93 0.30 1th0B1 ILE 565 HD13 -0.13 -0.01 0.01 -0.04 0.88 0.71 1th0B1 THR 566 H -0.08 0.28 0.20 -0.55 8.28 8.13 1th0B1 THR 566 HA -0.11 0.25 0.87 -0.75 4.39 4.65 1th0B1 THR 566 HB 0.04 -0.05 0.12 -0.04 4.32 4.39 1th0B1 THR 566 HG23 0.04 0.02 -0.23 -0.04 1.22 1.01 1th0B1 PHE 567 H -0.57 0.03 -0.07 -0.55 8.34 7.19 1th0B1 PHE 567 HA 0.02 0.12 0.64 -0.75 4.62 4.65 1th0B1 PHE 567 HB2 0.13 -0.07 0.10 -0.04 3.15 3.27 1th0B1 PHE 567 HB3 0.11 0.05 0.05 -0.04 3.06 3.22 1th0B1 PHE 567 HD2 -0.69 0.02 -0.27 -0.04 7.28 6.30 1th0B1 PHE 567 HE2 -0.45 0.06 -0.27 -0.04 7.38 6.68 1th0B1 PHE 567 HZ -0.12 -0.00 -0.20 -0.04 7.32 6.96 1th0B1 THR 568 H 0.22 0.14 0.19 -0.55 8.28 8.28 1th0B1 THR 568 HA 0.16 0.26 0.71 -0.75 4.39 4.77 1th0B1 THR 568 HB 0.12 -0.04 0.16 -0.04 4.32 4.52 1th0B1 THR 568 HG23 0.05 0.07 -0.24 -0.04 1.22 1.06 1th0B1 GLN 569 H 0.24 0.28 0.15 -0.55 8.47 8.60 1th0B1 GLN 569 HA 0.20 0.04 0.36 -0.75 4.36 4.20 1th0B1 GLN 569 HB2 0.35 0.20 0.22 -0.04 2.15 2.88 1th0B1 GLN 569 HB3 0.19 0.03 0.14 -0.04 2.02 2.34 1th0B1 GLN 569 HG2 0.17 0.05 0.02 -0.04 2.40 2.60 1th0B1 GLN 569 HG3 0.15 0.05 -0.19 -0.04 2.39 2.36 1th0B1 GLN 569 HE21 0.24 -0.06 0.06 -0.04 6.97 7.17 1th0B1 GLN 569 HE22 0.12 0.04 0.10 -0.04 7.69 7.92 1th0B1 HIS 570 H 0.18 0.08 -0.34 -0.55 8.41 7.78 1th0B1 HIS 570 HA -0.00 0.09 0.37 -0.75 4.63 4.33 1th0B1 HIS 570 HB2 0.01 0.00 0.08 -0.04 3.26 3.31 1th0B1 HIS 570 HB3 -0.02 0.02 -0.00 -0.04 3.20 3.15 1th0B1 HIS 570 HD2 -0.05 0.02 -0.10 -0.04 6.97 6.80 1th0B1 HIS 570 HE1 -0.01 0.01 0.02 -0.04 7.75 7.73 1th0B1 GLN 571 H -0.09 0.41 -0.21 -0.55 8.47 8.03 1th0B1 GLN 571 HA -0.42 0.15 0.66 -0.75 4.36 3.99 1th0B1 GLN 571 HB2 -0.46 0.05 0.10 -0.04 2.15 1.80 1th0B1 GLN 571 HB3 -1.46 -0.02 0.07 -0.04 2.02 0.57 1th0B1 GLN 571 HG2 -0.25 0.06 0.03 -0.04 2.40 2.21 1th0B1 GLN 571 HG3 -0.24 0.04 0.01 -0.04 2.39 2.17 1th0B1 GLN 571 HE21 0.10 0.02 -0.03 -0.04 6.97 7.01 1th0B1 GLN 571 HE22 0.08 0.06 -0.10 -0.04 7.69 7.69 1th0B1 MET 572 H -0.20 0.42 -0.24 -0.55 8.47 7.90 1th0B1 MET 572 HA -0.10 -0.01 0.30 -0.75 4.52 3.96 1th0B1 MET 572 HB2 -0.06 0.18 0.15 -0.04 2.15 2.39 1th0B1 MET 572 HB3 -0.06 -0.06 -0.01 -0.04 2.03 1.85 1th0B1 MET 572 HG2 -0.18 0.06 0.07 -0.04 2.63 2.55 1th0B1 MET 572 HG3 -0.02 -0.11 0.04 -0.04 2.56 2.43 1th0B1 MET 572 HE3 -1.01 0.02 -0.21 -0.04 2.10 0.85 1th0B1 PRO 573 HA -0.15 0.06 0.46 -0.51 4.44 4.30 1th0B1 PRO 573 HB2 -0.20 0.05 0.06 -0.04 2.28 2.15 1th0B1 PRO 573 HB3 -0.17 0.03 0.08 -0.04 2.02 1.92 1th0B1 PRO 573 HG2 -0.17 0.09 0.06 -0.04 2.03 1.97 1th0B1 PRO 573 HG3 -0.16 -0.02 0.05 -0.04 2.03 1.86 1th0B1 PRO 573 HD2 -0.28 0.34 -0.17 -0.04 3.68 3.54 1th0B1 PRO 573 HD3 -0.13 0.11 0.07 -0.04 3.65 3.66 1th0B1 LEU 574 H -0.26 0.25 -0.19 -0.55 8.37 7.61 1th0B1 LEU 574 HA -0.11 0.05 0.47 -0.75 4.35 4.00 1th0B1 LEU 574 HB2 -0.19 -0.01 0.10 -0.04 1.64 1.50 1th0B1 LEU 574 HB3 -0.33 0.11 0.14 -0.04 1.64 1.52 1th0B1 LEU 574 HG -0.07 -0.02 -0.18 -0.04 1.64 1.33 1th0B1 LEU 574 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.82 1th0B1 LEU 574 HD23 -0.11 0.03 -0.01 -0.04 0.89 0.75 1th0B1 PHE 575 H -0.26 0.58 -0.05 -0.55 8.34 8.06 1th0B1 PHE 575 HA -0.13 0.01 0.37 -0.75 4.62 4.12 1th0B1 PHE 575 HB2 -0.25 0.08 0.11 -0.04 3.15 3.06 1th0B1 PHE 575 HB3 -0.27 -0.03 -0.06 -0.04 3.06 2.66 1th0B1 PHE 575 HD2 -0.32 -0.04 -0.11 -0.04 7.28 6.77 1th0B1 PHE 575 HE2 -0.47 -0.00 -0.07 -0.04 7.38 6.79 1th0B1 PHE 575 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 1th0B1 ARG 576 H -0.03 0.54 -0.26 -0.55 8.46 8.15 1th0B1 ARG 576 HA -0.08 -0.03 0.41 -0.75 4.34 3.90 1th0B1 ARG 576 HB2 -0.09 0.11 0.18 -0.04 1.90 2.06 1th0B1 ARG 576 HB3 -0.09 0.23 0.02 -0.04 1.80 1.93 1th0B1 ARG 576 HG2 -0.08 -0.03 0.03 -0.04 1.67 1.55 1th0B1 ARG 576 HG3 -0.07 -0.04 0.02 -0.04 1.67 1.54 1th0B1 ARG 576 HD2 -0.11 -0.12 -0.07 -0.04 3.22 2.87 1th0B1 ARG 576 HD3 -0.11 0.23 -0.20 -0.04 3.22 3.11 1th0B1 LYS 577 H -0.05 0.37 -0.16 -0.55 8.42 8.03 1th0B1 LYS 577 HA -0.01 0.03 0.39 -0.75 4.32 3.97 1th0B1 LYS 577 HB2 -0.03 0.14 0.21 -0.04 1.87 2.15 1th0B1 LYS 577 HB3 -0.01 -0.08 -0.01 -0.04 1.79 1.65 1th0B1 LYS 577 HG2 -0.07 0.25 0.12 -0.04 1.46 1.72 1th0B1 LYS 577 HG3 -0.06 -0.06 0.01 -0.04 1.46 1.31 1th0B1 LYS 577 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 1th0B1 LYS 577 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.57 1th0B1 LYS 577 HE2 -0.08 0.00 -0.01 -0.04 2.99 2.86 1th0B1 LYS 577 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.85 1th0B1 LYS 578 H 0.03 0.72 -0.01 -0.55 8.42 8.61 1th0B1 LYS 578 HA 0.08 -0.02 0.39 -0.75 4.32 4.02 1th0B1 LYS 578 HB2 0.10 0.10 0.18 -0.04 1.87 2.20 1th0B1 LYS 578 HB3 0.09 -0.03 -0.04 -0.04 1.79 1.77 1th0B1 LYS 578 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.40 1th0B1 LYS 578 HG3 0.01 0.04 0.00 -0.04 1.46 1.47 1th0B1 LYS 578 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 1th0B1 LYS 578 HD3 0.19 -0.02 -0.04 -0.04 1.68 1.76 1th0B1 LYS 578 HE2 0.09 -0.00 -0.04 -0.04 2.99 3.00 1th0B1 LYS 578 HE3 0.05 -0.09 0.01 -0.04 2.99 2.92 1th0B1 MET 579 H 0.02 0.69 -0.17 -0.55 8.47 8.47 1th0B1 MET 579 HA 0.10 -0.03 0.31 -0.75 4.52 4.15 1th0B1 MET 579 HB2 -0.16 0.13 0.10 -0.04 2.15 2.18 1th0B1 MET 579 HB3 -0.09 0.09 0.01 -0.04 2.03 1.99 1th0B1 MET 579 HG2 -0.04 -0.03 -0.07 -0.04 2.63 2.46 1th0B1 MET 579 HG3 -0.14 -0.02 -0.01 -0.04 2.56 2.35 1th0B1 MET 579 HE3 -0.15 0.00 -0.15 -0.04 2.10 1.76 1th0B1 VAL 580 H 0.04 0.46 -0.36 -0.55 8.24 7.83 1th0B1 VAL 580 HA -0.02 -0.00 0.39 -0.75 4.13 3.74 1th0B1 VAL 580 HB 0.06 0.17 0.17 -0.04 2.12 2.48 1th0B1 VAL 580 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1th0B1 VAL 580 HG23 -0.04 0.08 0.02 -0.04 0.95 0.97 1th0B1 TRP 581 H 0.28 0.40 -0.12 -0.55 7.97 7.98 1th0B1 TRP 581 HA 0.05 0.03 0.39 -0.75 4.62 4.33 1th0B1 TRP 581 HB2 0.05 -0.01 0.11 -0.04 3.23 3.33 1th0B1 TRP 581 HB3 0.06 0.12 0.20 -0.04 3.23 3.57 1th0B1 TRP 581 HD1 0.11 -0.01 0.03 -0.04 7.22 7.30 1th0B1 TRP 581 HE1 0.01 -0.05 -0.03 -0.04 10.20 10.08 1th0B1 TRP 581 HE3 0.10 0.08 -0.26 -0.04 7.59 7.47 1th0B1 TRP 581 HZ2 -0.34 -0.03 -0.05 -0.04 7.44 6.98 1th0B1 TRP 581 HZ3 0.04 0.12 -0.23 -0.04 7.13 7.02 1th0B1 TRP 581 HH2 -0.10 0.02 -0.10 -0.04 7.19 6.96 1th0B1 GLU 582 H 0.45 0.72 0.06 -0.55 8.60 9.29 1th0B1 GLU 582 HA 0.41 0.19 0.41 -0.75 4.29 4.55 1th0B1 GLU 582 HB2 0.27 0.01 0.03 -0.04 2.09 2.36 1th0B1 GLU 582 HB3 0.28 -0.05 -0.10 -0.04 1.99 2.09 1th0B1 GLU 582 HG2 0.43 0.01 0.13 -0.04 2.34 2.86 1th0B1 GLU 582 HG3 0.38 0.32 0.06 -0.04 2.34 3.06 1th0B1 ILE 583 H 0.09 0.55 -0.43 -0.55 8.25 7.91 1th0B1 ILE 583 HA 0.22 0.01 0.45 -0.75 4.18 4.10 1th0B1 ILE 583 HB -0.08 0.17 0.11 -0.04 1.89 2.04 1th0B1 ILE 583 HG12 0.27 -0.08 -0.10 -0.04 1.49 1.54 1th0B1 ILE 583 HG13 0.14 0.17 0.01 -0.04 1.21 1.48 1th0B1 ILE 583 HG23 -0.58 -0.03 -0.19 -0.04 0.93 0.09 1th0B1 ILE 583 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.68 1th0B1 LEU 584 H -0.18 0.47 -0.09 -0.55 8.37 8.02 1th0B1 LEU 584 HA -0.27 0.03 0.43 -0.75 4.35 3.78 1th0B1 LEU 584 HB2 -0.53 0.08 0.22 -0.04 1.64 1.37 1th0B1 LEU 584 HB3 -0.59 -0.06 0.03 -0.04 1.64 0.98 1th0B1 LEU 584 HG -0.18 0.13 0.07 -0.04 1.64 1.62 1th0B1 LEU 584 HD13 -0.14 -0.04 -0.10 -0.04 0.93 0.61 1th0B1 LEU 584 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.63 1th0B1 HIS 585 H -0.42 0.49 -0.17 -0.55 8.41 7.76 1th0B1 HIS 585 HA -0.27 0.17 0.77 -0.75 4.63 4.54 1th0B1 HIS 585 HB2 -1.13 0.04 -0.02 -0.04 3.26 2.11 1th0B1 HIS 585 HB3 -0.49 -0.04 0.05 -0.04 3.20 2.67 1th0B1 HIS 585 HD2 -3.26 0.02 -0.05 -0.04 6.97 3.63 1th0B1 HIS 585 HE1 -0.16 -0.03 -0.04 -0.04 7.75 7.47 1th0B1 GLN 586 H 0.01 0.22 -0.37 -0.55 8.47 7.78 1th0B1 GLN 586 HA 0.20 0.00 0.30 -0.75 4.36 4.11 1th0B1 GLN 586 HB2 0.02 0.15 -0.06 -0.04 2.15 2.22 1th0B1 GLN 586 HB3 0.05 -0.11 0.16 -0.04 2.02 2.08 1th0B1 GLN 586 HG2 0.36 -0.00 -0.06 -0.04 2.40 2.66 1th0B1 GLN 586 HG3 0.06 0.09 -0.37 -0.04 2.39 2.12 1th0B1 GLN 586 HE21 -0.00 0.23 0.09 -0.04 6.97 7.24 1th0B1 GLN 586 HE22 0.08 0.00 -0.03 -0.04 7.69 7.70 1th0B1 GLN 587 H 0.10 0.36 -0.09 -0.55 8.47 8.30 1th0B1 GLN 587 HA 0.12 0.10 0.73 -0.75 4.36 4.55 1th0B1 GLN 587 HB2 0.19 -0.09 -0.13 -0.04 2.15 2.08 1th0B1 GLN 587 HB3 0.23 0.01 -0.11 -0.04 2.02 2.11 1th0B1 GLN 587 HG2 0.06 0.27 -0.42 -0.04 2.40 2.28 1th0B1 GLN 587 HG3 0.06 -0.00 -0.15 -0.04 2.39 2.25 1th0B1 GLN 587 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.93 1th0B1 GLN 587 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 1th0B1 LEU 588 H 0.12 0.17 0.09 -0.55 8.37 8.19 1th0B1 LEU 588 HA 0.21 0.08 0.69 -0.75 4.35 4.58 1th0B1 LEU 588 HB2 0.05 0.02 0.03 -0.04 1.64 1.70 1th0B1 LEU 588 HB3 0.07 0.06 -0.03 -0.04 1.64 1.69 1th0B1 LEU 588 HG -0.00 0.01 -0.14 -0.04 1.64 1.47 1th0B1 LEU 588 HD13 -0.16 0.00 -0.16 -0.04 0.93 0.57 1th0B1 LEU 588 HD23 0.08 -0.00 -0.20 -0.04 0.89 0.72 1th0B1 LEU 589 H 0.13 0.11 0.02 -0.55 8.37 8.08 1th0B1 LEU 589 HA 0.02 0.23 0.52 -0.75 4.35 4.38 1th0B1 LEU 589 HB2 -0.00 -0.02 0.07 -0.04 1.64 1.64 1th0B1 LEU 589 HB3 -0.09 0.04 0.04 -0.04 1.64 1.59 1th0B1 LEU 589 HG 0.05 0.02 -0.09 -0.04 1.64 1.58 1th0B1 LEU 589 HD13 -0.39 -0.01 0.01 -0.04 0.93 0.50 1th0B1 LEU 589 HD23 -0.56 0.02 -0.12 -0.04 0.89 0.19