============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 3 0.900 -0.565 12.298 61.102 -99.200 -91.000 HIS 12 0.900 -12.612 5.167 48.482 -99.200 -91.000 PHE 39 1.000 -5.601 16.481 74.752 -99.200 -91.000 TRP 40 1.040 -14.574 15.634 73.333 -99.200 -91.000 TRP6 40 1.020 -13.773 13.886 74.728 -99.200 -91.000 TRP 44 1.040 -18.711 24.978 68.136 -99.200 -91.000 TRP6 44 1.020 -19.749 26.537 66.698 -99.200 -91.000 TYR 47 0.840 -16.957 38.480 68.913 -99.200 -91.000 TYR 51 0.840 -12.670 40.997 69.080 -99.200 -91.000 TYR 55 0.840 -9.787 25.821 70.602 -99.200 -91.000 PHE 66 1.000 -6.460 35.618 69.718 -99.200 -91.000 TYR 75 0.840 -1.459 24.572 79.014 -99.200 -91.000 TYR 83 0.840 1.144 34.491 70.928 -99.200 -91.000 TYR 92 0.840 4.730 25.662 76.551 -99.200 -91.000 HIS 98 0.900 -0.180 43.581 82.840 -99.200 -91.000 TYR 111 0.840 -16.803 37.808 75.032 -99.200 -91.000 PHE 112 1.000 -13.502 34.126 71.637 -99.200 -91.000 TYR 115 0.840 -21.298 33.234 74.823 -99.200 -91.000 HIS 119 0.900 -24.441 33.373 78.863 -99.200 -91.000 TYR 133 0.840 -1.301 24.412 67.135 -99.200 -91.000 TRP 137 1.040 -12.170 28.311 62.416 -99.200 -91.000 TRP6 137 1.020 -14.259 29.291 61.900 -99.200 -91.000 PHE 138 1.000 -14.471 23.200 56.093 -99.200 -91.000 HIS 147 0.900 -6.371 19.352 60.275 -99.200 -91.000 PHE 157 1.000 -22.350 15.744 60.705 -99.200 -91.000 PHE 158 1.000 -23.420 24.293 62.011 -99.200 -91.000 HIS 161 0.900 -27.754 20.584 68.943 -99.200 -91.000 TYR 175 0.840 -22.993 8.941 65.343 -99.200 -91.000 PHE 182 1.000 -17.077 10.070 73.471 -99.200 -91.000 TYR 185 0.840 -18.671 2.552 66.524 -99.200 -91.000 TYR 193 0.840 -16.549 -7.338 63.228 -99.200 -91.000 TYR 205 0.840 -21.044 17.106 55.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hihB1 ASP 371 HA -0.01 -0.05 0.22 -0.75 4.63 4.04 3hihB1 ASP 371 HB2 0.16 0.16 0.03 -0.04 2.71 3.03 3hihB1 ASP 371 HB3 0.08 -0.30 -0.00 -0.04 2.70 2.44 3hihB1 CYS 372 H -0.13 0.16 0.12 -0.55 8.50 8.10 3hihB1 CYS 372 HA -0.05 0.15 0.66 -0.75 4.58 4.59 3hihB1 HIS 373 H -0.23 0.12 -0.02 -0.55 8.41 7.73 3hihB1 HIS 373 HA 0.02 0.08 0.27 -0.75 4.63 4.25 3hihB1 HIS 373 HB2 0.06 0.05 0.05 -0.04 3.26 3.38 3hihB1 HIS 373 HB3 0.04 0.02 0.03 -0.04 3.20 3.25 3hihB1 HIS 373 HD2 0.03 0.05 -0.05 -0.04 6.97 6.95 3hihB1 HIS 373 HE1 0.02 0.04 -0.02 -0.04 7.75 7.75 3hihB1 LEU 374 H 0.07 0.14 -0.34 -0.55 8.37 7.70 3hihB1 LEU 374 HA -0.01 0.06 0.49 -0.75 4.35 4.14 3hihB1 LEU 374 HB2 0.00 0.19 0.03 -0.04 1.64 1.81 3hihB1 LEU 374 HB3 -0.05 0.04 -0.09 -0.04 1.64 1.51 3hihB1 LEU 374 HG -0.04 -0.08 -0.03 -0.04 1.64 1.46 3hihB1 LEU 374 HD13 -0.04 0.04 -0.14 -0.04 0.93 0.75 3hihB1 LEU 374 HD23 -0.42 -0.01 -0.04 -0.04 0.89 0.39 3hihB1 SER 375 H 0.01 0.37 -0.24 -0.55 8.46 8.05 3hihB1 SER 375 HA -0.01 0.08 0.48 -0.75 4.49 4.29 3hihB1 SER 375 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.90 3hihB1 SER 375 HB3 -0.01 0.07 0.09 -0.04 3.93 4.04 3hihB1 ASP 376 H 0.04 0.41 -0.17 -0.55 8.40 8.13 3hihB1 ASP 376 HA 0.03 0.03 0.50 -0.75 4.63 4.44 3hihB1 ASP 376 HB2 0.10 0.09 0.15 -0.04 2.71 3.01 3hihB1 ASP 376 HB3 0.06 0.01 -0.03 -0.04 2.70 2.70 3hihB1 MET 377 H 0.04 0.66 -0.07 -0.55 8.47 8.55 3hihB1 MET 377 HA 0.02 -0.03 0.45 -0.75 4.52 4.20 3hihB1 MET 377 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 3hihB1 MET 377 HB3 -0.01 0.15 0.10 -0.04 2.03 2.24 3hihB1 MET 377 HG2 -0.01 -0.03 -0.15 -0.04 2.63 2.40 3hihB1 MET 377 HG3 0.00 -0.07 -0.02 -0.04 2.56 2.43 3hihB1 MET 377 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.01 3hihB1 LEU 378 H 0.00 0.52 -0.34 -0.55 8.37 8.01 3hihB1 LEU 378 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 3hihB1 LEU 378 HB2 -0.01 0.10 0.08 -0.04 1.64 1.76 3hihB1 LEU 378 HB3 -0.01 0.15 0.14 -0.04 1.64 1.88 3hihB1 LEU 378 HG -0.00 -0.07 -0.12 -0.04 1.64 1.41 3hihB1 LEU 378 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 3hihB1 LEU 378 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 3hihB1 GLN 379 H 0.02 0.50 -0.16 -0.55 8.47 8.28 3hihB1 GLN 379 HA 0.07 0.01 0.46 -0.75 4.36 4.14 3hihB1 GLN 379 HB2 0.02 0.04 0.12 -0.04 2.15 2.29 3hihB1 GLN 379 HB3 0.03 0.09 0.14 -0.04 2.02 2.23 3hihB1 GLN 379 HG2 0.03 -0.00 -0.01 -0.04 2.40 2.37 3hihB1 GLN 379 HG3 0.04 -0.01 -0.14 -0.04 2.39 2.24 3hihB1 GLN 379 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 3hihB1 GLN 379 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 3hihB1 GLN 380 H 0.03 0.64 -0.08 -0.55 8.47 8.51 3hihB1 GLN 380 HA 0.01 0.01 0.40 -0.75 4.36 4.03 3hihB1 GLN 380 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 3hihB1 GLN 380 HB3 0.01 -0.08 -0.02 -0.04 2.02 1.89 3hihB1 GLN 380 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 3hihB1 GLN 380 HG3 0.02 0.09 0.06 -0.04 2.39 2.52 3hihB1 GLN 380 HE21 0.02 0.31 0.12 -0.04 6.97 7.39 3hihB1 GLN 380 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 3hihB1 LEU 381 H 0.02 0.74 -0.13 -0.55 8.37 8.45 3hihB1 LEU 381 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 3hihB1 LEU 381 HB2 0.02 0.14 0.13 -0.04 1.64 1.89 3hihB1 LEU 381 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.53 3hihB1 LEU 381 HG 0.00 0.06 -0.00 -0.04 1.64 1.66 3hihB1 LEU 381 HD13 -0.00 -0.03 -0.24 -0.04 0.93 0.62 3hihB1 LEU 381 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 3hihB1 HIS 382 H 0.10 0.70 -0.04 -0.55 8.41 8.64 3hihB1 HIS 382 HA -0.02 -0.01 0.52 -0.75 4.63 4.37 3hihB1 HIS 382 HB2 -0.02 0.01 0.11 -0.04 3.26 3.33 3hihB1 HIS 382 HB3 -0.01 0.09 0.15 -0.04 3.20 3.39 3hihB1 HIS 382 HD2 -0.01 0.02 -0.15 -0.04 6.97 6.79 3hihB1 HIS 382 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67 3hihB1 SER 383 H 0.01 0.63 -0.23 -0.55 8.46 8.32 3hihB1 SER 383 HA -0.17 0.00 0.34 -0.75 4.49 3.91 3hihB1 SER 383 HB2 -0.02 0.14 0.15 -0.04 3.95 4.18 3hihB1 SER 383 HB3 -0.04 -0.05 -0.02 -0.04 3.93 3.77 3hihB1 VAL 384 H -0.06 0.41 -0.21 -0.55 8.24 7.83 3hihB1 VAL 384 HA -0.07 0.04 0.33 -0.75 4.13 3.67 3hihB1 VAL 384 HB -0.05 0.00 0.06 -0.04 2.12 2.08 3hihB1 VAL 384 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.65 3hihB1 VAL 384 HG23 -0.03 0.09 0.00 -0.04 0.95 0.96 3hihB1 ASN 385 H -0.10 0.65 -0.10 -0.55 8.53 8.44 3hihB1 ASN 385 HA -0.07 -0.04 0.32 -0.75 4.76 4.21 3hihB1 ASN 385 HB2 -0.08 0.09 0.17 -0.04 2.88 3.02 3hihB1 ASN 385 HB3 -0.04 -0.08 0.02 -0.04 2.79 2.65 3hihB1 ASN 385 HD21 0.00 0.19 -0.13 -0.04 7.03 7.06 3hihB1 ASN 385 HD22 0.02 -0.06 -0.07 -0.04 7.74 7.59 3hihB1 ALA 386 H -0.31 0.78 -0.16 -0.55 8.40 8.16 3hihB1 ALA 386 HA -0.12 -0.02 0.42 -0.75 4.34 3.86 3hihB1 ALA 386 HB3 -0.36 -0.01 0.06 -0.04 1.41 1.05 3hihB1 SER 387 H -0.12 0.37 -0.60 -0.55 8.46 7.56 3hihB1 SER 387 HA -0.07 0.07 0.63 -0.75 4.49 4.37 3hihB1 SER 387 HB2 -0.07 -0.02 0.14 -0.04 3.95 3.96 3hihB1 SER 387 HB3 -0.08 0.11 0.13 -0.04 3.93 4.05 3hihB1 LYS 388 H -0.07 0.40 -0.38 -0.55 8.42 7.82 3hihB1 LYS 388 HA -0.05 0.03 0.33 -0.75 4.32 3.88 3hihB1 LYS 388 HB2 -0.04 0.11 0.09 -0.04 1.87 1.99 3hihB1 LYS 388 HB3 -0.03 -0.12 0.13 -0.04 1.79 1.72 3hihB1 LYS 388 HG2 -0.04 0.12 -0.17 -0.04 1.46 1.33 3hihB1 LYS 388 HG3 -0.03 -0.06 -0.02 -0.04 1.46 1.31 3hihB1 PRO 389 HA -0.05 0.23 0.14 -0.51 4.44 4.25 3hihB1 PRO 389 HB2 -0.08 -0.13 -0.14 -0.04 2.28 1.88 3hihB1 PRO 389 HB3 -0.07 0.19 -0.10 -0.04 2.02 2.00 3hihB1 PRO 389 HG2 -0.08 -0.08 -0.07 -0.04 2.03 1.76 3hihB1 PRO 389 HG3 -0.08 0.05 -0.15 -0.04 2.03 1.81 3hihB1 PRO 389 HD2 -0.06 0.04 0.12 -0.04 3.68 3.73 3hihB1 PRO 389 HD3 -0.07 0.43 0.06 -0.04 3.65 4.03 3hihB1 SER 390 H -0.06 0.10 -0.29 -0.55 8.46 7.67 3hihB1 SER 390 HA -0.05 0.33 0.84 -0.75 4.49 4.86 3hihB1 SER 390 HB2 -0.05 -0.11 0.08 -0.04 3.95 3.83 3hihB1 SER 390 HB3 -0.07 -0.02 -0.14 -0.04 3.93 3.67 3hihB1 GLU 391 H -0.04 0.56 -0.32 -0.55 8.60 8.26 3hihB1 GLU 391 HA -0.02 0.13 0.68 -0.75 4.29 4.32 3hihB1 GLU 391 HB2 -0.03 0.23 0.10 -0.04 2.09 2.35 3hihB1 GLU 391 HB3 -0.02 -0.06 0.13 -0.04 1.99 2.00 3hihB1 GLU 391 HG2 -0.03 -0.13 -0.10 -0.04 2.34 2.04 3hihB1 GLU 391 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.28 3hihB1 ARG 392 H -0.03 0.15 -0.33 -0.55 8.46 7.70 3hihB1 ARG 392 HA -0.02 0.04 0.46 -0.75 4.34 4.07 3hihB1 ARG 392 HB2 -0.01 -0.04 -0.14 -0.04 1.90 1.67 3hihB1 ARG 392 HB3 -0.00 -0.00 -0.22 -0.04 1.80 1.54 3hihB1 ARG 392 HG2 -0.02 0.03 -0.05 -0.04 1.67 1.58 3hihB1 ARG 392 HG3 -0.01 0.06 -0.13 -0.04 1.67 1.56 3hihB1 ARG 392 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3hihB1 ARG 392 HD3 -0.02 -0.08 -0.16 -0.04 3.22 2.92 3hihB1 GLY 393 H -0.01 0.10 0.12 -0.55 8.43 8.10 3hihB1 GLY 393 HA2 -0.01 0.07 0.42 -0.51 4.01 3.99 3hihB1 GLY 393 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 3hihB1 LEU 394 H 0.00 0.15 -0.08 -0.55 8.37 7.90 3hihB1 LEU 394 HA 0.00 0.15 0.79 -0.75 4.35 4.55 3hihB1 LEU 394 HB2 0.01 -0.02 -0.04 -0.04 1.64 1.54 3hihB1 LEU 394 HB3 0.01 -0.02 0.08 -0.04 1.64 1.68 3hihB1 LEU 394 HG 0.01 0.11 -0.32 -0.04 1.64 1.40 3hihB1 LEU 394 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 3hihB1 LEU 394 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 3hihB1 VAL 395 H -0.00 0.14 -0.02 -0.55 8.24 7.81 3hihB1 VAL 395 HA 0.01 0.27 0.69 -0.75 4.13 4.35 3hihB1 VAL 395 HB -0.01 -0.05 0.06 -0.04 2.12 2.08 3hihB1 VAL 395 HG13 -0.03 -0.06 -0.38 -0.04 0.97 0.46 3hihB1 VAL 395 HG23 -0.02 0.07 -0.05 -0.04 0.95 0.91 3hihB1 ARG 396 H 0.05 0.90 0.17 -0.55 8.46 9.03 3hihB1 ARG 396 HA -0.00 0.09 0.79 -0.75 4.34 4.47 3hihB1 ARG 396 HB2 0.09 0.10 0.21 -0.04 1.90 2.26 3hihB1 ARG 396 HB3 -0.06 -0.11 0.17 -0.04 1.80 1.76 3hihB1 ARG 396 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.48 3hihB1 ARG 396 HG3 0.04 0.10 -0.63 -0.04 1.67 1.13 3hihB1 ARG 396 HD2 0.05 -0.02 -0.04 -0.04 3.22 3.17 3hihB1 ARG 396 HD3 0.13 0.07 0.03 -0.04 3.22 3.41 3hihB1 GLN 397 H -0.00 0.13 -0.19 -0.55 8.47 7.86 3hihB1 GLN 397 HA 0.01 0.25 0.12 -0.75 4.36 3.98 3hihB1 GLN 397 HB2 -0.28 0.03 0.10 -0.04 2.15 1.95 3hihB1 GLN 397 HB3 -0.10 0.03 0.04 -0.04 2.02 1.95 3hihB1 GLN 397 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.32 3hihB1 GLN 397 HG3 0.08 0.05 -0.21 -0.04 2.39 2.27 3hihB1 GLN 397 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.84 3hihB1 GLN 397 HE22 0.20 0.07 -0.09 -0.04 7.69 7.82 3hihB1 GLU 398 H 0.02 0.07 -0.29 -0.55 8.60 7.86 3hihB1 GLU 398 HA 0.11 0.06 0.45 -0.75 4.29 4.16 3hihB1 GLU 398 HB2 -0.00 0.05 0.04 -0.04 2.09 2.13 3hihB1 GLU 398 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 3hihB1 GLU 398 HG2 -0.07 0.07 -0.11 -0.04 2.34 2.19 3hihB1 GLU 398 HG3 -0.03 0.03 -0.04 -0.04 2.34 2.26 3hihB1 GLU 399 H -0.15 0.46 -0.25 -0.55 8.60 8.11 3hihB1 GLU 399 HA -0.21 0.05 0.40 -0.75 4.29 3.78 3hihB1 GLU 399 HB2 -1.35 0.13 0.08 -0.04 2.09 0.90 3hihB1 GLU 399 HB3 -1.04 -0.03 0.12 -0.04 1.99 1.00 3hihB1 GLU 399 HG2 -0.25 -0.08 0.07 -0.04 2.34 2.03 3hihB1 GLU 399 HG3 -0.45 0.01 0.07 -0.04 2.34 1.93 3hihB1 ALA 400 H 0.05 0.38 -0.46 -0.55 8.40 7.82 3hihB1 ALA 400 HA 0.18 0.10 0.63 -0.75 4.34 4.50 3hihB1 ALA 400 HB3 0.21 0.04 -0.09 -0.04 1.41 1.53 3hihB1 GLU 401 H 0.08 0.35 -0.24 -0.55 8.60 8.25 3hihB1 GLU 401 HA -0.09 0.19 0.67 -0.75 4.29 4.31 3hihB1 GLU 401 HB2 -0.03 0.08 0.16 -0.04 2.09 2.26 3hihB1 GLU 401 HB3 -0.11 -0.05 0.09 -0.04 1.99 1.88 3hihB1 GLU 401 HG2 -0.41 -0.04 -0.04 -0.04 2.34 1.81 3hihB1 GLU 401 HG3 0.10 0.04 0.12 -0.04 2.34 2.56 3hihB1 ASP 402 H -0.06 0.46 0.16 -0.55 8.40 8.41 3hihB1 ASP 402 HA -0.00 0.20 0.72 -0.75 4.63 4.80 3hihB1 ASP 402 HB2 0.03 0.13 -0.17 -0.04 2.71 2.66 3hihB1 ASP 402 HB3 0.01 -0.05 0.04 -0.04 2.70 2.66 3hihB1 PRO 403 HA -0.01 0.10 0.45 -0.51 4.44 4.47 3hihB1 PRO 403 HB2 0.00 0.05 0.00 -0.04 2.28 2.29 3hihB1 PRO 403 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 3hihB1 PRO 403 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 3hihB1 PRO 403 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 3hihB1 PRO 403 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 3hihB1 PRO 403 HD3 -0.01 0.24 0.03 -0.04 3.65 3.87 3hihB1 ALA 404 H 0.01 0.10 -0.23 -0.55 8.40 7.73 3hihB1 ALA 404 HA 0.01 0.13 0.40 -0.75 4.34 4.13 3hihB1 ALA 404 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 3hihB1 CYS 405 H 0.01 0.32 -0.67 -0.55 8.50 7.61 3hihB1 CYS 405 HA 0.02 0.14 0.53 -0.75 4.58 4.52 3hihB1 CYS 405 HB2 -0.00 0.20 -0.05 -0.04 2.97 3.08 3hihB1 CYS 405 HB3 0.01 -0.09 -0.09 -0.04 2.97 2.76 3hihB1 ILE 406 H 0.03 0.27 -0.23 -0.55 8.25 7.77 3hihB1 ILE 406 HA 0.05 -0.06 0.27 -0.75 4.18 3.68 3hihB1 ILE 406 HB 0.06 0.11 0.05 -0.04 1.89 2.07 3hihB1 ILE 406 HG12 0.08 -0.09 -0.01 -0.04 1.49 1.42 3hihB1 ILE 406 HG13 0.02 -0.10 0.10 -0.04 1.21 1.20 3hihB1 ILE 406 HG23 0.18 0.04 -0.17 -0.04 0.93 0.94 3hihB1 ILE 406 HD13 0.03 0.03 0.03 -0.04 0.88 0.94 3hihB1 PRO 407 HA 0.13 0.03 0.44 -0.51 4.44 4.52 3hihB1 PRO 407 HB2 0.44 0.04 -0.21 -0.04 2.28 2.51 3hihB1 PRO 407 HB3 0.18 -0.03 0.03 -0.04 2.02 2.16 3hihB1 PRO 407 HG2 0.21 0.03 -0.09 -0.04 2.03 2.14 3hihB1 PRO 407 HG3 0.03 -0.03 -0.03 -0.04 2.03 1.97 3hihB1 PRO 407 HD2 0.12 0.06 0.10 -0.04 3.68 3.93 3hihB1 PRO 407 HD3 0.00 0.10 0.08 -0.04 3.65 3.79 3hihB1 ILE 408 H 0.09 0.05 0.16 -0.55 8.25 8.00 3hihB1 ILE 408 HA -0.12 0.21 0.69 -0.75 4.18 4.21 3hihB1 ILE 408 HB -0.16 -0.09 0.11 -0.04 1.89 1.70 3hihB1 ILE 408 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.45 3hihB1 ILE 408 HG13 -0.04 0.01 0.00 -0.04 1.21 1.14 3hihB1 ILE 408 HG23 -0.91 0.01 0.01 -0.04 0.93 -0.00 3hihB1 ILE 408 HD13 -0.06 0.04 -0.01 -0.04 0.88 0.81 3hihB1 PHE 409 H 0.22 0.08 0.04 -0.55 8.34 8.12 3hihB1 PHE 409 HA -0.17 0.21 0.95 -0.75 4.62 4.86 3hihB1 PHE 409 HB2 0.03 -0.07 0.00 -0.04 3.15 3.08 3hihB1 PHE 409 HB3 -0.04 -0.02 -0.03 -0.04 3.06 2.94 3hihB1 PHE 409 HD2 -0.04 -0.10 -0.03 -0.04 7.28 7.07 3hihB1 PHE 409 HE2 -0.00 0.01 -0.13 -0.04 7.38 7.21 3hihB1 PHE 409 HZ 0.03 0.10 -0.20 -0.04 7.32 7.20 3hihB1 TRP 410 H -0.30 0.22 0.19 -0.55 7.97 7.53 3hihB1 TRP 410 HA 0.10 0.06 0.27 -0.75 4.62 4.30 3hihB1 TRP 410 HB2 0.10 -0.02 0.04 -0.04 3.23 3.31 3hihB1 TRP 410 HB3 0.13 0.09 -0.08 -0.04 3.23 3.33 3hihB1 TRP 410 HD1 0.13 0.22 -0.52 -0.04 7.22 7.01 3hihB1 TRP 410 HE1 0.10 0.38 -0.25 -0.04 10.20 10.39 3hihB1 TRP 410 HE3 0.13 -0.09 -0.63 -0.04 7.59 6.97 3hihB1 TRP 410 HZ2 -0.11 0.30 0.05 -0.04 7.44 7.64 3hihB1 TRP 410 HZ3 0.03 0.31 -0.18 -0.04 7.13 7.24 3hihB1 TRP 410 HH2 -0.17 0.02 -0.02 -0.04 7.19 6.98 3hihB1 VAL 411 H 0.31 0.15 0.05 -0.55 8.24 8.20 3hihB1 VAL 411 HA 0.12 0.15 0.66 -0.75 4.13 4.31 3hihB1 VAL 411 HB 0.12 -0.03 0.05 -0.04 2.12 2.22 3hihB1 VAL 411 HG13 0.21 0.01 -0.20 -0.04 0.97 0.96 3hihB1 VAL 411 HG23 -0.09 -0.01 -0.15 -0.04 0.95 0.65 3hihB1 SER 412 H 0.11 0.79 0.39 -0.55 8.46 9.20 3hihB1 SER 412 HA 0.34 0.15 0.78 -0.75 4.49 5.00 3hihB1 SER 412 HB2 0.08 0.00 -0.10 -0.04 3.95 3.89 3hihB1 SER 412 HB3 -0.00 0.00 -0.27 -0.04 3.93 3.61 3hihB1 LYS 413 H 0.18 0.34 0.24 -0.55 8.42 8.63 3hihB1 LYS 413 HA 0.08 0.16 0.60 -0.75 4.32 4.40 3hihB1 LYS 413 HB2 0.05 -0.08 -0.09 -0.04 1.87 1.71 3hihB1 LYS 413 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 3hihB1 LYS 413 HG2 0.01 0.27 -0.16 -0.04 1.46 1.54 3hihB1 LYS 413 HG3 0.04 -0.16 -0.59 -0.04 1.46 0.71 3hihB1 LYS 413 HD2 -0.01 -0.08 -0.25 -0.04 1.69 1.30 3hihB1 LYS 413 HD3 -0.04 0.10 -0.23 -0.04 1.68 1.47 3hihB1 LYS 413 HE2 -0.02 -0.13 -0.72 -0.04 2.99 2.07 3hihB1 LYS 413 HE3 -0.01 -0.13 -0.24 -0.04 2.99 2.57 3hihB1 TRP 414 H -0.28 0.33 0.17 -0.55 7.97 7.64 3hihB1 TRP 414 HA 0.03 0.25 0.72 -0.75 4.62 4.86 3hihB1 TRP 414 HB2 -0.10 0.00 0.02 -0.04 3.23 3.12 3hihB1 TRP 414 HB3 0.00 0.02 -0.13 -0.04 3.23 3.08 3hihB1 TRP 414 HD1 0.07 0.01 -0.27 -0.04 7.22 6.99 3hihB1 TRP 414 HE1 0.13 0.03 -0.08 -0.04 10.20 10.24 3hihB1 TRP 414 HE3 -0.10 -0.01 -0.41 -0.04 7.59 7.04 3hihB1 TRP 414 HZ2 0.35 0.02 -0.05 -0.04 7.44 7.71 3hihB1 TRP 414 HZ3 0.00 -0.07 -0.04 -0.04 7.13 6.98 3hihB1 TRP 414 HH2 0.07 0.01 -0.04 -0.04 7.19 7.19 3hihB1 VAL 415 H 0.20 0.71 0.25 -0.55 8.24 8.85 3hihB1 VAL 415 HA -0.01 0.17 0.83 -0.75 4.13 4.36 3hihB1 VAL 415 HB 0.40 -0.09 0.07 -0.04 2.12 2.46 3hihB1 VAL 415 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.83 3hihB1 VAL 415 HG23 0.23 0.03 -0.27 -0.04 0.95 0.91 3hihB1 ASP 416 H 0.22 0.24 0.09 -0.55 8.40 8.41 3hihB1 ASP 416 HA 0.06 0.10 0.84 -0.75 4.63 4.88 3hihB1 ASP 416 HB2 0.37 0.04 0.05 -0.04 2.71 3.13 3hihB1 ASP 416 HB3 0.32 0.05 0.21 -0.04 2.70 3.24 3hihB1 TYR 417 H 0.36 0.54 0.34 -0.55 8.29 8.99 3hihB1 TYR 417 HA 0.17 0.17 0.80 -0.75 4.56 4.94 3hihB1 TYR 417 HB2 0.46 0.05 -0.06 -0.04 3.06 3.47 3hihB1 TYR 417 HB3 0.55 -0.02 0.21 -0.04 2.98 3.68 3hihB1 TYR 417 HD2 -0.01 -0.05 0.04 -0.04 7.15 7.09 3hihB1 TYR 417 HE2 -0.18 0.03 -0.02 -0.04 6.85 6.64 3hihB1 SER 418 H 0.34 0.17 -0.16 -0.55 8.46 8.27 3hihB1 SER 418 HA 0.32 0.01 0.20 -0.75 4.49 4.26 3hihB1 SER 418 HB2 0.40 0.08 0.01 -0.04 3.95 4.39 3hihB1 SER 418 HB3 0.71 0.01 -0.02 -0.04 3.93 4.58 3hihB1 ASP 419 H 0.25 0.06 -0.35 -0.55 8.40 7.81 3hihB1 ASP 419 HA 0.10 0.11 0.46 -0.75 4.63 4.55 3hihB1 ASP 419 HB2 0.17 -0.03 0.01 -0.04 2.71 2.83 3hihB1 ASP 419 HB3 0.08 0.04 0.02 -0.04 2.70 2.80 3hihB1 LYS 420 H 0.08 0.18 -0.23 -0.55 8.42 7.90 3hihB1 LYS 420 HA -0.18 0.23 0.97 -0.75 4.32 4.59 3hihB1 LYS 420 HB2 -0.16 -0.04 -0.26 -0.04 1.87 1.37 3hihB1 LYS 420 HB3 -0.91 -0.01 0.02 -0.04 1.79 0.85 3hihB1 LYS 420 HG2 -1.07 -0.02 -0.05 -0.04 1.46 0.27 3hihB1 LYS 420 HG3 -0.32 0.05 0.06 -0.04 1.46 1.21 3hihB1 LYS 420 HD2 -0.14 0.01 -0.04 -0.04 1.69 1.48 3hihB1 LYS 420 HD3 -0.31 -0.01 -0.04 -0.04 1.68 1.28 3hihB1 TYR 421 H -0.04 0.39 0.29 -0.55 8.29 8.38 3hihB1 TYR 421 HA 0.10 0.21 1.04 -0.75 4.56 5.15 3hihB1 TYR 421 HB2 -0.10 0.03 0.11 -0.04 3.06 3.06 3hihB1 TYR 421 HB3 0.21 -0.03 -0.04 -0.04 2.98 3.07 3hihB1 TYR 421 HD2 -0.85 0.02 -0.01 -0.04 7.15 6.26 3hihB1 TYR 421 HE2 -0.30 0.01 -0.04 -0.04 6.85 6.47 3hihB1 GLY 422 H 0.35 0.38 0.04 -0.55 8.43 8.66 3hihB1 GLY 422 HA2 0.28 0.08 0.26 -0.51 4.01 4.12 3hihB1 GLY 422 HA3 0.17 0.21 0.65 -0.51 4.01 4.53 3hihB1 LEU 423 H -0.04 0.62 0.21 -0.55 8.37 8.61 3hihB1 LEU 423 HA -0.18 0.12 1.01 -0.75 4.35 4.54 3hihB1 LEU 423 HB2 -0.83 -0.04 0.01 -0.04 1.64 0.74 3hihB1 LEU 423 HB3 -0.45 0.00 0.15 -0.04 1.64 1.30 3hihB1 LEU 423 HG -0.34 0.23 0.02 -0.04 1.64 1.52 3hihB1 LEU 423 HD13 -1.41 -0.04 -0.10 -0.04 0.93 -0.66 3hihB1 LEU 423 HD23 -0.30 -0.02 -0.32 -0.04 0.89 0.21 3hihB1 GLY 424 H -0.52 0.42 0.30 -0.55 8.43 8.08 3hihB1 GLY 424 HA2 -0.71 0.26 1.03 -0.51 4.01 4.09 3hihB1 GLY 424 HA3 -1.33 -0.00 0.36 -0.51 4.01 2.53 3hihB1 TYR 425 H -0.60 0.85 0.39 -0.55 8.29 8.38 3hihB1 TYR 425 HA 0.01 0.08 0.66 -0.75 4.56 4.55 3hihB1 TYR 425 HB2 0.02 0.03 0.10 -0.04 3.06 3.18 3hihB1 TYR 425 HB3 -0.04 -0.06 -0.15 -0.04 2.98 2.69 3hihB1 TYR 425 HD2 -0.13 -0.01 -0.42 -0.04 7.15 6.55 3hihB1 TYR 425 HE2 -0.11 -0.03 -0.27 -0.04 6.85 6.40 3hihB1 GLN 426 H 0.17 0.55 0.31 -0.55 8.47 8.95 3hihB1 GLN 426 HA -0.06 0.38 1.05 -0.75 4.36 4.97 3hihB1 GLN 426 HB2 -0.01 0.03 -0.11 -0.04 2.15 2.02 3hihB1 GLN 426 HB3 0.04 -0.16 0.06 -0.04 2.02 1.93 3hihB1 GLN 426 HG2 -0.02 0.23 -0.12 -0.04 2.40 2.45 3hihB1 GLN 426 HG3 -0.04 0.10 -0.05 -0.04 2.39 2.36 3hihB1 GLN 426 HE21 -0.03 0.01 -0.10 -0.04 6.97 6.81 3hihB1 GLN 426 HE22 -0.03 0.06 -0.05 -0.04 7.69 7.63 3hihB1 LEU 427 H 0.00 0.55 0.15 -0.55 8.37 8.52 3hihB1 LEU 427 HA 0.02 0.18 0.94 -0.75 4.35 4.74 3hihB1 LEU 427 HB2 0.00 -0.05 0.05 -0.04 1.64 1.61 3hihB1 LEU 427 HB3 0.04 -0.08 0.14 -0.04 1.64 1.70 3hihB1 LEU 427 HG 0.18 0.07 -0.17 -0.04 1.64 1.69 3hihB1 LEU 427 HD13 -0.11 0.03 -0.07 -0.04 0.93 0.74 3hihB1 LEU 427 HD23 0.06 -0.02 -0.25 -0.04 0.89 0.64 3hihB1 CYS 428 H -0.41 0.32 0.28 -0.55 8.50 8.14 3hihB1 CYS 428 HA -0.34 0.12 0.27 -0.75 4.58 3.88 3hihB1 CYS 428 HB2 -1.18 0.09 0.09 -0.04 2.97 1.93 3hihB1 CYS 428 HB3 -2.26 0.01 0.03 -0.04 2.97 0.72 3hihB1 ASP 429 H -0.10 -0.03 -0.49 -0.55 8.40 7.24 3hihB1 ASP 429 HA -0.10 0.26 0.81 -0.75 4.63 4.85 3hihB1 ASP 429 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 3hihB1 ASP 429 HB3 -0.01 0.08 0.03 -0.04 2.70 2.75 3hihB1 ASN 430 H -0.08 0.44 -0.28 -0.55 8.53 8.07 3hihB1 ASN 430 HA -0.04 0.10 0.28 -0.75 4.76 4.34 3hihB1 ASN 430 HB2 -0.02 0.13 0.17 -0.04 2.88 3.12 3hihB1 ASN 430 HB3 -0.03 -0.02 0.16 -0.04 2.79 2.87 3hihB1 ASN 430 HD21 -0.03 0.01 -0.10 -0.04 7.03 6.87 3hihB1 ASN 430 HD22 -0.02 0.02 -0.15 -0.04 7.74 7.54 3hihB1 SER 431 H -0.03 -0.05 -0.66 -0.55 8.46 7.18 3hihB1 SER 431 HA -0.07 0.25 0.48 -0.75 4.49 4.39 3hihB1 SER 431 HB2 -0.24 0.10 0.02 -0.04 3.95 3.78 3hihB1 SER 431 HB3 -0.10 -0.10 0.05 -0.04 3.93 3.74 3hihB1 GLY 433 HA2 -0.33 0.11 0.59 -0.51 4.01 3.87 3hihB1 GLY 433 HA3 -0.65 -0.13 0.24 -0.51 4.01 2.96 3hihB1 VAL 434 H -0.26 0.37 0.36 -0.55 8.24 8.16 3hihB1 VAL 434 HA -0.46 0.30 0.96 -0.75 4.13 4.18 3hihB1 VAL 434 HB -0.85 -0.11 0.04 -0.04 2.12 1.16 3hihB1 VAL 434 HG13 -0.85 -0.02 -0.39 -0.04 0.97 -0.34 3hihB1 VAL 434 HG23 -0.31 0.00 -0.20 -0.04 0.95 0.40 3hihB1 LEU 435 H -0.14 0.60 0.23 -0.55 8.37 8.52 3hihB1 LEU 435 HA 0.01 0.22 0.95 -0.75 4.35 4.78 3hihB1 LEU 435 HB2 0.13 0.00 0.07 -0.04 1.64 1.80 3hihB1 LEU 435 HB3 0.13 -0.12 0.22 -0.04 1.64 1.83 3hihB1 LEU 435 HG 0.23 0.01 -0.12 -0.04 1.64 1.72 3hihB1 LEU 435 HD13 0.12 0.06 -0.05 -0.04 0.93 1.01 3hihB1 LEU 435 HD23 0.34 0.02 -0.17 -0.04 0.89 1.04 3hihB1 PHE 436 H 0.11 0.57 0.12 -0.55 8.34 8.60 3hihB1 PHE 436 HA 0.15 0.15 0.68 -0.75 4.62 4.85 3hihB1 PHE 436 HB2 0.10 -0.05 0.07 -0.04 3.15 3.23 3hihB1 PHE 436 HB3 0.12 -0.05 0.18 -0.04 3.06 3.28 3hihB1 PHE 436 HD2 0.14 0.14 -0.12 -0.04 7.28 7.40 3hihB1 PHE 436 HE2 0.12 -0.02 -0.12 -0.04 7.38 7.31 3hihB1 PHE 436 HZ 0.07 0.12 -0.02 -0.04 7.32 7.45 3hihB1 ASN 437 H 0.34 0.69 0.29 -0.55 8.53 9.31 3hihB1 ASN 437 HA 0.19 0.08 0.44 -0.75 4.76 4.71 3hihB1 ASN 437 HB2 0.17 0.04 0.06 -0.04 2.88 3.11 3hihB1 ASN 437 HB3 0.11 0.01 -0.02 -0.04 2.79 2.86 3hihB1 ASN 437 HD21 0.11 0.27 -0.37 -0.04 7.03 7.00 3hihB1 ASN 437 HD22 0.07 0.05 -0.26 -0.04 7.74 7.55 3hihB1 ASP 438 H 0.20 0.05 -0.20 -0.55 8.40 7.90 3hihB1 ASP 438 HA 0.08 0.20 0.63 -0.75 4.63 4.78 3hihB1 ASP 438 HB2 0.05 0.03 0.17 -0.04 2.71 2.92 3hihB1 ASP 438 HB3 0.06 0.01 0.08 -0.04 2.70 2.81 3hihB1 SER 439 H 0.15 0.48 -0.55 -0.55 8.46 8.00 3hihB1 SER 439 HA 0.11 0.14 0.25 -0.75 4.49 4.24 3hihB1 SER 439 HB2 0.04 0.12 0.02 -0.04 3.95 4.08 3hihB1 SER 439 HB3 0.04 -0.04 0.19 -0.04 3.93 4.08 3hihB1 THR 440 H 0.13 -0.05 -0.45 -0.55 8.28 7.37 3hihB1 THR 440 HA -0.08 0.25 0.74 -0.75 4.39 4.54 3hihB1 THR 440 HB -0.22 0.12 0.12 -0.04 4.32 4.30 3hihB1 THR 440 HG23 0.02 -0.04 -0.01 -0.04 1.22 1.15 3hihB1 ARG 441 H -0.21 0.59 0.37 -0.55 8.46 8.66 3hihB1 ARG 441 HA 0.06 0.32 1.11 -0.75 4.34 5.08 3hihB1 ARG 441 HB2 -0.26 -0.10 0.13 -0.04 1.90 1.62 3hihB1 ARG 441 HB3 -0.05 -0.02 0.09 -0.04 1.80 1.78 3hihB1 ARG 441 HG2 0.06 0.02 0.02 -0.04 1.67 1.74 3hihB1 ARG 441 HG3 0.00 0.03 -0.46 -0.04 1.67 1.20 3hihB1 ARG 441 HD2 -0.34 -0.00 -0.04 -0.04 3.22 2.80 3hihB1 ARG 441 HD3 -0.61 -0.14 -0.07 -0.04 3.22 2.36 3hihB1 LEU 442 H 0.00 0.46 0.37 -0.55 8.37 8.66 3hihB1 LEU 442 HA 0.17 0.26 0.97 -0.75 4.35 4.99 3hihB1 LEU 442 HB2 0.50 -0.02 -0.12 -0.04 1.64 1.96 3hihB1 LEU 442 HB3 0.28 -0.02 0.06 -0.04 1.64 1.92 3hihB1 LEU 442 HG 0.10 0.03 -0.24 -0.04 1.64 1.49 3hihB1 LEU 442 HD13 0.13 0.03 -0.07 -0.04 0.93 0.99 3hihB1 LEU 442 HD23 0.12 -0.01 -0.23 -0.04 0.89 0.74 3hihB1 ILE 443 H 0.02 0.71 0.37 -0.55 8.25 8.80 3hihB1 ILE 443 HA -0.15 0.22 1.04 -0.75 4.18 4.54 3hihB1 ILE 443 HB -0.11 -0.09 0.14 -0.04 1.89 1.79 3hihB1 ILE 443 HG12 -0.06 0.07 -0.09 -0.04 1.49 1.36 3hihB1 ILE 443 HG13 -0.05 -0.05 -0.23 -0.04 1.21 0.85 3hihB1 ILE 443 HG23 -0.46 0.00 -0.24 -0.04 0.93 0.20 3hihB1 ILE 443 HD13 -0.02 -0.01 -0.20 -0.04 0.88 0.62 3hihB1 LEU 444 H -0.14 0.33 0.20 -0.55 8.37 8.21 3hihB1 LEU 444 HA 0.06 0.23 1.04 -0.75 4.35 4.92 3hihB1 LEU 444 HB2 0.01 -0.05 -0.04 -0.04 1.64 1.51 3hihB1 LEU 444 HB3 -0.04 0.06 0.14 -0.04 1.64 1.75 3hihB1 LEU 444 HG 0.03 0.17 -0.22 -0.04 1.64 1.58 3hihB1 LEU 444 HD13 0.06 0.03 -0.33 -0.04 0.93 0.65 3hihB1 LEU 444 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 3hihB1 TYR 445 H 0.33 0.57 0.19 -0.55 8.29 8.83 3hihB1 TYR 445 HA 0.02 0.10 0.53 -0.75 4.56 4.45 3hihB1 TYR 445 HB2 0.04 -0.07 0.13 -0.04 3.06 3.11 3hihB1 TYR 445 HB3 0.03 -0.06 0.13 -0.04 2.98 3.04 3hihB1 TYR 445 HD2 0.06 0.13 -0.14 -0.04 7.15 7.15 3hihB1 TYR 445 HE2 0.09 0.01 -0.18 -0.04 6.85 6.73 3hihB1 ASN 446 H 0.15 0.16 0.13 -0.55 8.53 8.42 3hihB1 ASN 446 HA 0.04 0.28 0.50 -0.75 4.76 4.81 3hihB1 ASN 446 HB2 0.02 0.06 0.13 -0.04 2.88 3.04 3hihB1 ASN 446 HB3 0.02 0.03 -0.17 -0.04 2.79 2.62 3hihB1 ASN 446 HD21 0.03 -0.09 0.07 -0.04 7.03 7.00 3hihB1 ASN 446 HD22 0.01 0.36 0.18 -0.04 7.74 8.25 3hihB1 ASP 447 H 0.11 -0.03 -0.34 -0.55 8.40 7.60 3hihB1 ASP 447 HA 0.03 0.23 0.73 -0.75 4.63 4.87 3hihB1 ASP 447 HB2 0.02 0.06 0.13 -0.04 2.71 2.89 3hihB1 ASP 447 HB3 0.04 0.04 0.08 -0.04 2.70 2.81 3hihB1 GLY 448 H 0.06 0.50 -0.27 -0.55 8.43 8.17 3hihB1 GLY 448 HA2 0.03 0.12 0.23 -0.51 4.01 3.88 3hihB1 GLY 448 HA3 0.02 0.12 0.26 -0.51 4.01 3.90 3hihB1 ASP 449 H 0.06 -0.16 -0.31 -0.55 8.40 7.44 3hihB1 ASP 449 HA 0.04 0.16 0.88 -0.75 4.63 4.95 3hihB1 ASP 449 HB2 0.03 0.17 -0.18 -0.04 2.71 2.69 3hihB1 ASP 449 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 3hihB1 SER 450 H 0.08 -0.04 0.10 -0.55 8.46 8.06 3hihB1 SER 450 HA 0.06 0.14 0.59 -0.75 4.49 4.53 3hihB1 SER 450 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.93 3hihB1 SER 450 HB3 -0.06 0.12 0.09 -0.04 3.93 4.04 3hihB1 LEU 451 H 0.12 0.75 0.55 -0.55 8.37 9.25 3hihB1 LEU 451 HA 0.20 0.36 1.12 -0.75 4.35 5.27 3hihB1 LEU 451 HB2 0.07 -0.09 -0.06 -0.04 1.64 1.52 3hihB1 LEU 451 HB3 0.08 0.01 -0.06 -0.04 1.64 1.63 3hihB1 LEU 451 HG 0.06 0.00 -0.22 -0.04 1.64 1.44 3hihB1 LEU 451 HD13 -0.00 -0.02 -0.28 -0.04 0.93 0.59 3hihB1 LEU 451 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 3hihB1 GLN 452 H 0.12 0.63 0.38 -0.55 8.47 9.05 3hihB1 GLN 452 HA -0.21 0.27 0.85 -0.75 4.36 4.52 3hihB1 GLN 452 HB2 0.24 -0.01 0.00 -0.04 2.15 2.34 3hihB1 GLN 452 HB3 0.00 -0.06 0.11 -0.04 2.02 2.03 3hihB1 GLN 452 HG2 -0.29 0.04 -0.19 -0.04 2.40 1.92 3hihB1 GLN 452 HG3 -1.05 0.01 -0.01 -0.04 2.39 1.29 3hihB1 GLN 452 HE21 0.19 0.09 -0.06 -0.04 6.97 7.14 3hihB1 GLN 452 HE22 0.32 -0.05 -0.06 -0.04 7.69 7.86 3hihB1 TYR 453 H -0.04 0.69 0.30 -0.55 8.29 8.69 3hihB1 TYR 453 HA -0.05 0.26 1.12 -0.75 4.56 5.14 3hihB1 TYR 453 HB2 -0.03 -0.06 -0.03 -0.04 3.06 2.89 3hihB1 TYR 453 HB3 -0.06 -0.03 0.08 -0.04 2.98 2.93 3hihB1 TYR 453 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.12 3hihB1 TYR 453 HE2 -0.00 -0.04 -0.12 -0.04 6.85 6.65 3hihB1 ILE 454 H -0.36 0.62 0.26 -0.55 8.25 8.23 3hihB1 ILE 454 HA -0.32 0.25 0.93 -0.75 4.18 4.29 3hihB1 ILE 454 HB -0.49 -0.04 0.13 -0.04 1.89 1.45 3hihB1 ILE 454 HG12 -0.29 -0.01 -0.17 -0.04 1.49 0.97 3hihB1 ILE 454 HG13 -0.79 -0.01 -0.09 -0.04 1.21 0.28 3hihB1 ILE 454 HG23 -0.53 0.02 -0.13 -0.04 0.93 0.24 3hihB1 ILE 454 HD13 -0.22 0.02 -0.24 -0.04 0.88 0.39 3hihB1 GLU 455 H -0.27 0.65 0.17 -0.55 8.60 8.61 3hihB1 GLU 455 HA -0.40 0.08 0.52 -0.75 4.29 3.73 3hihB1 GLU 455 HB2 -0.14 0.11 0.06 -0.04 2.09 2.08 3hihB1 GLU 455 HB3 -0.10 -0.08 -0.18 -0.04 1.99 1.59 3hihB1 GLU 455 HG2 -0.02 0.07 -0.04 -0.04 2.34 2.30 3hihB1 GLU 455 HG3 -0.07 -0.09 0.10 -0.04 2.34 2.25 3hihB1 ARG 456 H -0.08 0.13 0.10 -0.55 8.46 8.06 3hihB1 ARG 456 HA -0.05 0.13 0.82 -0.75 4.34 4.48 3hihB1 ARG 456 HB2 -0.01 0.01 0.09 -0.04 1.90 1.94 3hihB1 ARG 456 HB3 -0.01 0.13 0.09 -0.04 1.80 1.97 3hihB1 ASP 457 H -0.02 0.17 0.04 -0.55 8.40 8.04 3hihB1 ASP 457 HA -0.07 0.54 -0.08 -0.75 4.63 4.26 3hihB1 ASP 457 HB2 -0.01 -0.05 0.12 -0.04 2.71 2.72 3hihB1 ASP 457 HB3 -0.01 0.03 0.03 -0.04 2.70 2.70 3hihB1 GLY 458 H -0.11 0.56 0.12 -0.55 8.43 8.45 3hihB1 GLY 458 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 3hihB1 GLY 458 HA3 0.00 0.15 0.53 -0.51 4.01 4.18 3hihB1 THR 459 H -0.06 0.07 -0.51 -0.55 8.28 7.23 3hihB1 THR 459 HA -0.02 0.07 0.45 -0.75 4.39 4.14 3hihB1 THR 459 HB -0.05 -0.12 0.05 -0.04 4.32 4.16 3hihB1 THR 459 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.05 3hihB1 GLU 460 H -0.01 0.16 0.29 -0.55 8.60 8.49 3hihB1 GLU 460 HA -0.14 0.32 1.01 -0.75 4.29 4.72 3hihB1 GLU 460 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 3hihB1 GLU 460 HB3 -0.18 -0.01 0.01 -0.04 1.99 1.77 3hihB1 GLU 460 HG2 -0.11 -0.03 -0.11 -0.04 2.34 2.04 3hihB1 GLU 460 HG3 -0.01 0.20 0.07 -0.04 2.34 2.56 3hihB1 SER 461 H -0.16 0.55 0.39 -0.55 8.46 8.69 3hihB1 SER 461 HA 0.08 0.12 0.55 -0.75 4.49 4.49 3hihB1 SER 461 HB2 0.07 -0.01 0.13 -0.04 3.95 4.10 3hihB1 SER 461 HB3 0.04 0.08 -0.09 -0.04 3.93 3.93 3hihB1 TYR 462 H 0.20 0.27 0.24 -0.55 8.29 8.44 3hihB1 TYR 462 HA 0.07 0.31 0.97 -0.75 4.56 5.16 3hihB1 TYR 462 HB2 0.01 -0.03 0.13 -0.04 3.06 3.12 3hihB1 TYR 462 HB3 -0.01 0.04 0.10 -0.04 2.98 3.07 3hihB1 TYR 462 HD2 -0.00 0.01 -0.02 -0.04 7.15 7.10 3hihB1 TYR 462 HE2 0.08 0.02 -0.08 -0.04 6.85 6.82 3hihB1 LEU 463 H 0.11 0.55 0.37 -0.55 8.37 8.86 3hihB1 LEU 463 HA 0.07 0.11 0.49 -0.75 4.35 4.26 3hihB1 LEU 463 HB2 0.03 -0.03 0.16 -0.04 1.64 1.76 3hihB1 LEU 463 HB3 0.04 0.13 -0.21 -0.04 1.64 1.56 3hihB1 LEU 463 HG 0.03 -0.02 -0.34 -0.04 1.64 1.26 3hihB1 LEU 463 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.77 3hihB1 LEU 463 HD23 0.02 -0.00 -0.28 -0.04 0.89 0.59 3hihB1 THR 464 H 0.03 0.20 0.18 -0.55 8.28 8.14 3hihB1 THR 464 HA 0.04 0.35 1.14 -0.75 4.39 5.17 3hihB1 THR 464 HB 0.03 -0.06 0.05 -0.04 4.32 4.29 3hihB1 THR 464 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 3hihB1 VAL 465 H 0.03 0.73 0.30 -0.55 8.24 8.75 3hihB1 VAL 465 HA -0.02 0.06 0.56 -0.75 4.13 3.98 3hihB1 VAL 465 HB 0.02 0.01 0.18 -0.04 2.12 2.28 3hihB1 VAL 465 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 3hihB1 VAL 465 HG23 0.02 0.05 0.01 -0.04 0.95 0.99 3hihB1 SER 466 H 0.02 0.09 -0.10 -0.55 8.46 7.93 3hihB1 SER 466 HA 0.04 0.14 0.35 -0.75 4.49 4.27 3hihB1 SER 466 HB2 0.03 0.05 0.07 -0.04 3.95 4.06 3hihB1 SER 466 HB3 0.02 0.04 0.07 -0.04 3.93 4.03 3hihB1 SER 467 H 0.03 0.14 -0.58 -0.55 8.46 7.50 3hihB1 SER 467 HA 0.04 0.10 0.53 -0.75 4.49 4.40 3hihB1 SER 467 HB2 0.03 0.00 0.07 -0.04 3.95 4.01 3hihB1 SER 467 HB3 0.02 -0.10 0.07 -0.04 3.93 3.88 3hihB1 HIS 468 H 0.04 0.46 -0.37 -0.55 8.41 8.00 3hihB1 HIS 468 HA -0.01 0.08 0.28 -0.75 4.63 4.22 3hihB1 HIS 468 HB2 -0.01 0.05 -0.13 -0.04 3.26 3.14 3hihB1 HIS 468 HB3 -0.01 0.07 -0.00 -0.04 3.20 3.21 3hihB1 HIS 468 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.93 3hihB1 HIS 468 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.61 3hihB1 PRO 469 HA -0.00 0.10 0.52 -0.51 4.44 4.56 3hihB1 PRO 469 HB2 -0.09 -0.12 -0.00 -0.04 2.28 2.03 3hihB1 PRO 469 HB3 -0.04 0.08 0.02 -0.04 2.02 2.04 3hihB1 PRO 469 HG2 -0.12 -0.08 0.01 -0.04 2.03 1.79 3hihB1 PRO 469 HG3 -0.07 0.07 -0.04 -0.04 2.03 1.95 3hihB1 PRO 469 HD2 -0.11 0.14 0.14 -0.04 3.68 3.81 3hihB1 PRO 469 HD3 -0.03 0.16 -0.04 -0.04 3.65 3.70 3hihB1 ASN 470 H 0.03 0.24 0.22 -0.55 8.53 8.48 3hihB1 ASN 470 HA -0.02 0.09 0.14 -0.75 4.76 4.22 3hihB1 ASN 470 HB2 0.02 -0.03 0.15 -0.04 2.88 2.98 3hihB1 ASN 470 HB3 0.02 0.01 0.02 -0.04 2.79 2.80 3hihB1 ASN 470 HD21 0.03 0.03 0.05 -0.04 7.03 7.10 3hihB1 ASN 470 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 3hihB1 SER 471 H -0.05 0.10 -0.16 -0.55 8.46 7.81 3hihB1 SER 471 HA -0.06 0.10 0.35 -0.75 4.49 4.13 3hihB1 SER 471 HB2 -0.07 0.04 0.07 -0.04 3.95 3.95 3hihB1 SER 471 HB3 -0.04 0.02 0.08 -0.04 3.93 3.95 3hihB1 LEU 472 H -0.13 0.36 -0.48 -0.55 8.37 7.58 3hihB1 LEU 472 HA -0.22 0.14 0.69 -0.75 4.35 4.21 3hihB1 LEU 472 HB2 -0.25 0.00 -0.08 -0.04 1.64 1.27 3hihB1 LEU 472 HB3 -0.18 0.00 -0.03 -0.04 1.64 1.39 3hihB1 LEU 472 HG -0.23 -0.06 -0.00 -0.04 1.64 1.31 3hihB1 LEU 472 HD13 -0.68 -0.01 -0.03 -0.04 0.93 0.17 3hihB1 LEU 472 HD23 -0.35 0.01 -0.10 -0.04 0.89 0.40 3hihB1 MET 473 H -0.13 0.45 -0.21 -0.55 8.47 8.03 3hihB1 MET 473 HA -0.16 0.05 0.23 -0.75 4.52 3.88 3hihB1 MET 473 HB2 -0.11 0.09 0.09 -0.04 2.15 2.18 3hihB1 MET 473 HB3 -0.13 -0.01 -0.04 -0.04 2.03 1.80 3hihB1 MET 473 HG2 -0.28 0.09 -0.21 -0.04 2.63 2.18 3hihB1 MET 473 HG3 -0.47 0.00 -0.09 -0.04 2.56 1.96 3hihB1 MET 473 HE3 -0.24 0.00 -0.02 -0.04 2.10 1.80 3hihB1 LYS 474 H -0.10 0.21 -0.16 -0.55 8.42 7.81 3hihB1 LYS 474 HA -0.08 0.08 0.45 -0.75 4.32 4.01 3hihB1 LYS 474 HB2 -0.07 0.04 0.08 -0.04 1.87 1.88 3hihB1 LYS 474 HB3 -0.12 -0.00 0.05 -0.04 1.79 1.68 3hihB1 LYS 475 H -0.17 0.15 -0.22 -0.55 8.42 7.62 3hihB1 LYS 475 HA -0.17 0.04 0.44 -0.75 4.32 3.88 3hihB1 LYS 475 HB2 -0.22 0.08 0.08 -0.04 1.87 1.77 3hihB1 LYS 475 HB3 -0.14 0.00 -0.04 -0.04 1.79 1.58 3hihB1 LYS 475 HG2 -1.20 0.00 -0.01 -0.04 1.46 0.21 3hihB1 LYS 475 HG3 -0.38 -0.03 0.01 -0.04 1.46 1.02 3hihB1 LYS 475 HD2 -0.26 0.03 -0.02 -0.04 1.69 1.40 3hihB1 LYS 475 HD3 -0.29 0.01 -0.08 -0.04 1.68 1.28 3hihB1 LYS 475 HE2 -0.69 -0.03 -0.03 -0.04 2.99 2.20 3hihB1 LYS 475 HE3 -0.30 0.02 -0.01 -0.04 2.99 2.66 3hihB1 ILE 476 H -0.07 0.60 -0.13 -0.55 8.25 8.10 3hihB1 ILE 476 HA 0.05 0.02 0.40 -0.75 4.18 3.89 3hihB1 ILE 476 HB -0.07 0.10 0.10 -0.04 1.89 1.98 3hihB1 ILE 476 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.33 3hihB1 ILE 476 HG13 -0.07 0.05 -0.02 -0.04 1.21 1.14 3hihB1 ILE 476 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 3hihB1 ILE 476 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.60 3hihB1 THR 477 H -0.04 0.59 -0.16 -0.55 8.28 8.13 3hihB1 THR 477 HA 0.00 0.02 0.41 -0.75 4.39 4.07 3hihB1 THR 477 HB -0.06 0.11 0.20 -0.04 4.32 4.52 3hihB1 THR 477 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.07 3hihB1 LEU 478 H -0.01 0.55 -0.13 -0.55 8.37 8.23 3hihB1 LEU 478 HA -0.12 0.01 0.46 -0.75 4.35 3.94 3hihB1 LEU 478 HB2 0.24 0.10 0.15 -0.04 1.64 2.09 3hihB1 LEU 478 HB3 0.16 -0.06 -0.05 -0.04 1.64 1.66 3hihB1 LEU 478 HG -0.23 0.10 0.03 -0.04 1.64 1.49 3hihB1 LEU 478 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 3hihB1 LEU 478 HD23 -1.06 -0.02 -0.02 -0.04 0.89 -0.25 3hihB1 LEU 479 H 0.21 0.65 -0.11 -0.55 8.37 8.57 3hihB1 LEU 479 HA 0.32 0.00 0.36 -0.75 4.35 4.28 3hihB1 LEU 479 HB2 0.17 -0.02 0.04 -0.04 1.64 1.78 3hihB1 LEU 479 HB3 0.11 0.08 0.10 -0.04 1.64 1.89 3hihB1 LEU 479 HG -0.02 0.04 -0.03 -0.04 1.64 1.59 3hihB1 LEU 479 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.65 3hihB1 LEU 479 HD23 0.02 -0.01 -0.31 -0.04 0.89 0.54 3hihB1 LYS 480 H 0.08 0.63 -0.20 -0.55 8.42 8.37 3hihB1 LYS 480 HA 0.05 0.03 0.51 -0.75 4.32 4.15 3hihB1 LYS 480 HB2 0.04 0.09 0.13 -0.04 1.87 2.09 3hihB1 LYS 480 HB3 0.03 -0.04 0.00 -0.04 1.79 1.74 3hihB1 LYS 480 HG2 0.02 -0.02 0.00 -0.04 1.46 1.43 3hihB1 LYS 480 HG3 0.03 0.11 0.02 -0.04 1.46 1.58 3hihB1 LYS 480 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 3hihB1 LYS 480 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 3hihB1 LYS 480 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 3hihB1 LYS 480 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 3hihB1 TYR 481 H 0.13 0.53 -0.16 -0.55 8.29 8.23 3hihB1 TYR 481 HA -0.01 0.01 0.49 -0.75 4.56 4.29 3hihB1 TYR 481 HB2 -0.10 -0.02 0.10 -0.04 3.06 3.00 3hihB1 TYR 481 HB3 -0.23 0.12 0.20 -0.04 2.98 3.02 3hihB1 TYR 481 HD2 -0.39 0.01 -0.07 -0.04 7.15 6.66 3hihB1 TYR 481 HE2 -0.10 -0.02 -0.06 -0.04 6.85 6.63 3hihB1 PHE 482 H 0.16 0.55 -0.14 -0.55 8.34 8.35 3hihB1 PHE 482 HA -0.11 -0.02 0.33 -0.75 4.62 4.06 3hihB1 PHE 482 HB2 -0.01 0.17 0.16 -0.04 3.15 3.42 3hihB1 PHE 482 HB3 -0.02 -0.02 -0.08 -0.04 3.06 2.90 3hihB1 PHE 482 HD2 0.05 0.04 -0.11 -0.04 7.28 7.22 3hihB1 PHE 482 HE2 0.15 -0.04 -0.16 -0.04 7.38 7.28 3hihB1 PHE 482 HZ 0.20 -0.06 -0.18 -0.04 7.32 7.25 3hihB1 ARG 483 H 0.11 0.66 -0.11 -0.55 8.46 8.57 3hihB1 ARG 483 HA 0.02 0.03 0.28 -0.75 4.34 3.90 3hihB1 ARG 483 HB2 0.01 0.02 0.07 -0.04 1.90 1.95 3hihB1 ARG 483 HB3 0.02 0.06 0.15 -0.04 1.80 1.98 3hihB1 ARG 483 HG2 -0.02 -0.01 -0.30 -0.04 1.67 1.30 3hihB1 ARG 483 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.62 3hihB1 ARG 483 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.12 3hihB1 ARG 483 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 3hihB1 ASN 484 H -0.03 0.58 -0.21 -0.55 8.53 8.31 3hihB1 ASN 484 HA -0.05 0.01 0.35 -0.75 4.76 4.31 3hihB1 ASN 484 HB2 -0.06 0.06 0.13 -0.04 2.88 2.97 3hihB1 ASN 484 HB3 -0.04 -0.06 0.01 -0.04 2.79 2.66 3hihB1 ASN 484 HD21 0.01 -0.08 -0.04 -0.04 7.03 6.88 3hihB1 ASN 484 HD22 0.02 -0.04 -0.04 -0.04 7.74 7.63 3hihB1 TYR 485 H -0.12 0.56 -0.15 -0.55 8.29 8.04 3hihB1 TYR 485 HA -0.03 0.01 0.41 -0.75 4.56 4.20 3hihB1 TYR 485 HB2 -0.60 -0.06 0.07 -0.04 3.06 2.44 3hihB1 TYR 485 HB3 -0.28 0.04 0.10 -0.04 2.98 2.80 3hihB1 TYR 485 HD2 -0.02 -0.01 -0.16 -0.04 7.15 6.92 3hihB1 TYR 485 HE2 -0.15 -0.03 -0.07 -0.04 6.85 6.56 3hihB1 MET 486 H 0.07 0.62 -0.15 -0.55 8.47 8.46 3hihB1 MET 486 HA -0.10 -0.03 0.39 -0.75 4.52 4.03 3hihB1 MET 486 HB2 0.01 0.13 0.00 -0.04 2.15 2.24 3hihB1 MET 486 HB3 -0.01 -0.08 -0.14 -0.04 2.03 1.76 3hihB1 MET 486 HG2 0.10 -0.06 -0.20 -0.04 2.63 2.43 3hihB1 MET 486 HG3 0.19 0.14 -0.10 -0.04 2.56 2.76 3hihB1 MET 486 HE3 0.00 0.06 -0.48 -0.04 2.10 1.64 3hihB1 SER 487 H -0.09 0.41 -0.33 -0.55 8.46 7.90 3hihB1 SER 487 HA -0.09 -0.02 0.15 -0.75 4.49 3.77 3hihB1 SER 487 HB2 -0.07 0.00 0.08 -0.04 3.95 3.93 3hihB1 SER 487 HB3 -0.10 0.16 0.18 -0.04 3.93 4.12 3hihB1 GLU 488 HG2 -0.18 0.00 0.02 -0.04 2.34 2.14 3hihB1 GLU 488 HG3 -0.19 -0.12 -0.04 -0.04 2.34 1.96 3hihB1 HIS 489 HA -0.21 -0.14 0.28 -0.75 4.63 3.81 3hihB1 HIS 489 HB2 -1.19 0.13 0.05 -0.04 3.26 2.21 3hihB1 HIS 489 HB3 -0.38 -0.13 0.12 -0.04 3.20 2.77 3hihB1 HIS 489 HD2 -0.45 -0.01 0.08 -0.04 6.97 6.56 3hihB1 HIS 489 HE1 -0.05 -0.05 0.00 -0.04 7.75 7.60 3hihB1 LEU 490 H -0.19 0.62 -0.13 -0.55 8.37 8.13 3hihB1 LEU 490 HA -0.09 0.02 0.86 -0.75 4.35 4.38 3hihB1 LEU 490 HB2 -0.10 0.10 0.05 -0.04 1.64 1.66 3hihB1 LEU 490 HB3 -0.09 -0.04 0.09 -0.04 1.64 1.55 3hihB1 LEU 490 HG -0.16 0.05 -0.33 -0.04 1.64 1.17 3hihB1 LEU 490 HD13 -0.05 -0.06 -0.05 -0.04 0.93 0.73 3hihB1 LEU 490 HD23 -0.08 0.03 0.05 -0.04 0.89 0.84 3hihB1 LEU 491 H -0.06 0.08 0.17 -0.55 8.37 8.01 3hihB1 LEU 491 HA -0.04 0.19 0.82 -0.75 4.35 4.57 3hihB1 LEU 491 HB2 -0.04 -0.03 0.04 -0.04 1.64 1.57 3hihB1 LEU 491 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.58 3hihB1 LEU 491 HG -0.05 -0.00 -0.04 -0.04 1.64 1.51 3hihB1 LEU 491 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.81 3hihB1 LEU 491 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.73 3hihB1 LYS 492 H 0.00 0.11 0.12 -0.55 8.42 8.10 3hihB1 LYS 492 HA 0.06 0.19 0.45 -0.75 4.32 4.26 3hihB1 LYS 492 HB2 0.01 0.07 0.01 -0.04 1.87 1.91 3hihB1 LYS 492 HB3 0.02 -0.08 0.14 -0.04 1.79 1.83 3hihB1 LYS 492 HG2 0.09 -0.06 -0.34 -0.04 1.46 1.10 3hihB1 LYS 492 HG3 0.06 0.02 -0.13 -0.04 1.46 1.38 3hihB1 LYS 492 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 3hihB1 LYS 492 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 3hihB1 ALA 493 H 0.15 0.72 0.35 -0.55 8.40 9.08 3hihB1 ALA 493 HA 0.14 -0.01 0.65 -0.75 4.34 4.37 3hihB1 ALA 493 HB3 0.25 0.01 0.13 -0.04 1.41 1.76 3hihB1 GLY 494 H 0.14 0.15 0.17 -0.55 8.43 8.34 3hihB1 GLY 494 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 3hihB1 GLY 494 HA3 0.27 0.08 0.27 -0.51 4.01 4.13 3hihB1 ALA 495 H 0.10 0.21 -0.18 -0.55 8.40 7.99 3hihB1 ASN 496 H -0.01 0.04 -0.34 -0.55 8.53 7.67 3hihB1 ILE 497 H -0.01 0.33 -0.72 -0.55 8.25 7.30 3hihB1 ILE 497 HA -0.17 0.18 0.67 -0.75 4.18 4.11 3hihB1 ILE 497 HB -0.13 0.21 0.02 -0.04 1.89 1.94 3hihB1 ILE 497 HG12 -0.33 -0.20 -0.43 -0.04 1.49 0.49 3hihB1 ILE 497 HG13 -1.59 -0.04 -0.12 -0.04 1.21 -0.59 3hihB1 ILE 497 HG23 -0.84 -0.00 -0.03 -0.04 0.93 0.02 3hihB1 ILE 497 HD13 -0.39 0.10 -0.23 -0.04 0.88 0.32 3hihB1 ARG 500 HA 0.01 -0.06 0.02 -0.75 4.34 3.56 3hihB1 ARG 500 HB2 0.05 0.12 -0.14 -0.04 1.90 1.89 3hihB1 ARG 500 HB3 0.01 -0.07 -0.06 -0.04 1.80 1.64 3hihB1 ARG 500 HG2 0.01 -0.09 -0.02 -0.04 1.67 1.53 3hihB1 ARG 500 HG3 0.02 0.01 -0.01 -0.04 1.67 1.66 3hihB1 ARG 500 HD2 0.02 0.13 -0.18 -0.04 3.22 3.15 3hihB1 ARG 500 HD3 0.04 0.49 -0.14 -0.04 3.22 3.57 3hihB1 ALA 506 HA 0.12 -0.13 0.23 -0.75 4.34 3.80 3hihB1 ALA 506 HB3 0.23 0.01 0.04 -0.04 1.41 1.64 3hihB1 ARG 507 H 0.11 0.05 0.07 -0.55 8.46 8.13 3hihB1 ARG 507 HA 0.11 0.05 0.58 -0.75 4.34 4.32 3hihB1 LEU 508 H 0.07 0.08 0.10 -0.55 8.37 8.08 3hihB1 LEU 508 HA -0.84 0.13 0.51 -0.75 4.35 3.40 3hihB1 LEU 508 HB2 0.08 -0.02 0.12 -0.04 1.64 1.78 3hihB1 LEU 508 HB3 -0.06 -0.04 0.02 -0.04 1.64 1.52 3hihB1 LEU 508 HG -0.36 0.12 -0.05 -0.04 1.64 1.30 3hihB1 LEU 508 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 3hihB1 LEU 508 HD23 -0.32 -0.03 -0.07 -0.04 0.89 0.43 3hihB1 PRO 509 HA -0.18 0.11 0.51 -0.51 4.44 4.37 3hihB1 PRO 509 HB2 -0.22 -0.07 0.01 -0.04 2.28 1.95 3hihB1 PRO 509 HB3 -0.19 -0.01 0.04 -0.04 2.02 1.82 3hihB1 PRO 509 HG2 -0.28 0.01 -0.08 -0.04 2.03 1.64 3hihB1 PRO 509 HG3 -0.21 0.02 -0.00 -0.04 2.03 1.80 3hihB1 PRO 509 HD2 -1.38 0.04 0.15 -0.04 3.68 2.45 3hihB1 PRO 509 HD3 -1.16 0.33 0.21 -0.04 3.65 2.99 3hihB1 TYR 510 H -0.49 0.09 0.15 -0.55 8.29 7.49 3hihB1 TYR 510 HA 0.02 0.24 0.69 -0.75 4.56 4.76 3hihB1 TYR 510 HB2 0.01 0.04 0.03 -0.04 3.06 3.10 3hihB1 TYR 510 HB3 -0.03 0.05 -0.09 -0.04 2.98 2.86 3hihB1 TYR 510 HD2 -0.04 0.14 -0.30 -0.04 7.15 6.91 3hihB1 TYR 510 HE2 -0.04 0.06 -0.06 -0.04 6.85 6.77 3hihB1 LEU 511 H 0.18 0.19 -0.02 -0.55 8.37 8.17 3hihB1 LEU 511 HA -0.18 0.05 0.61 -0.75 4.35 4.08 3hihB1 LEU 511 HB2 -0.68 -0.00 -0.07 -0.04 1.64 0.84 3hihB1 LEU 511 HB3 0.03 0.01 0.03 -0.04 1.64 1.66 3hihB1 LEU 511 HG 0.09 0.03 -0.47 -0.04 1.64 1.25 3hihB1 LEU 511 HD13 -0.14 0.04 -0.13 -0.04 0.93 0.66 3hihB1 LEU 511 HD23 -0.22 -0.01 -0.16 -0.04 0.89 0.47 3hihB1 ARG 512 H -0.16 0.42 0.34 -0.55 8.46 8.51 3hihB1 ARG 512 HA 0.13 0.07 0.54 -0.75 4.34 4.32 3hihB1 ARG 512 HB2 -0.32 -0.11 -0.08 -0.04 1.90 1.35 3hihB1 ARG 512 HB3 -0.34 0.05 0.03 -0.04 1.80 1.51 3hihB1 ARG 512 HG2 -0.02 0.03 -0.15 -0.04 1.67 1.49 3hihB1 ARG 512 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 3hihB1 ARG 512 HD2 -0.29 0.01 -0.07 -0.04 3.22 2.84 3hihB1 ARG 512 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.12 3hihB1 THR 513 H 0.04 0.39 0.25 -0.55 8.28 8.41 3hihB1 THR 513 HA 0.12 0.18 0.65 -0.75 4.39 4.59 3hihB1 THR 513 HB 0.10 0.02 -0.04 -0.04 4.32 4.35 3hihB1 THR 513 HG23 0.04 0.04 0.02 -0.04 1.22 1.28 3hihB1 TRP 514 H -0.12 0.33 0.23 -0.55 7.97 7.86 3hihB1 TRP 514 HA -0.11 0.23 0.71 -0.75 4.62 4.70 3hihB1 TRP 514 HB2 -0.19 0.06 0.15 -0.04 3.23 3.22 3hihB1 TRP 514 HB3 -0.13 -0.03 -0.03 -0.04 3.23 3.00 3hihB1 TRP 514 HD1 -0.01 0.00 -0.16 -0.04 7.22 7.01 3hihB1 TRP 514 HE1 0.04 0.05 -0.04 -0.04 10.20 10.21 3hihB1 TRP 514 HE3 -0.13 0.07 -0.23 -0.04 7.59 7.26 3hihB1 TRP 514 HZ2 0.09 -0.03 -0.08 -0.04 7.44 7.38 3hihB1 TRP 514 HZ3 0.03 -0.01 -0.11 -0.04 7.13 6.99 3hihB1 TRP 514 HH2 0.10 -0.05 -0.05 -0.04 7.19 7.15 3hihB1 PHE 515 H -0.19 0.54 0.38 -0.55 8.34 8.51 3hihB1 PHE 515 HA -0.48 0.06 0.27 -0.75 4.62 3.73 3hihB1 PHE 515 HB2 -0.17 0.00 0.20 -0.04 3.15 3.14 3hihB1 PHE 515 HB3 -0.26 0.15 0.14 -0.04 3.06 3.05 3hihB1 PHE 515 HD2 -0.07 0.08 -0.37 -0.04 7.28 6.88 3hihB1 PHE 515 HE2 -0.07 -0.01 -0.17 -0.04 7.38 7.09 3hihB1 PHE 515 HZ -0.11 -0.00 -0.05 -0.04 7.32 7.12 3hihB1 ARG 516 H 0.23 0.24 0.23 -0.55 8.46 8.60 3hihB1 ARG 516 HA 0.12 0.24 1.13 -0.75 4.34 5.08 3hihB1 ARG 516 HB2 0.28 -0.05 0.10 -0.04 1.90 2.19 3hihB1 ARG 516 HB3 0.34 0.15 0.05 -0.04 1.80 2.31 3hihB1 ARG 516 HG2 0.32 0.04 0.03 -0.04 1.67 2.02 3hihB1 ARG 516 HG3 0.51 -0.09 -0.21 -0.04 1.67 1.84 3hihB1 ARG 516 HD2 0.36 -0.05 -0.04 -0.04 3.22 3.45 3hihB1 ARG 516 HD3 0.36 -0.02 -0.03 -0.04 3.22 3.50 3hihB1 THR 517 H 0.16 0.64 0.35 -0.55 8.28 8.88 3hihB1 THR 517 HA 0.20 0.22 0.70 -0.75 4.39 4.76 3hihB1 THR 517 HB 0.21 -0.05 0.21 -0.04 4.32 4.65 3hihB1 THR 517 HG23 0.31 0.04 -0.11 -0.04 1.22 1.42 3hihB1 ARG 518 H 0.16 0.18 0.15 -0.55 8.46 8.39 3hihB1 ARG 518 HA 0.19 0.12 0.48 -0.75 4.34 4.38 3hihB1 ARG 518 HB2 0.12 0.04 0.03 -0.04 1.90 2.04 3hihB1 ARG 518 HB3 0.11 0.04 0.14 -0.04 1.80 2.05 3hihB1 ARG 518 HG2 0.10 0.06 0.07 -0.04 1.67 1.86 3hihB1 ARG 518 HG3 0.13 0.00 0.20 -0.04 1.67 1.97 3hihB1 ARG 518 HD2 0.10 0.07 -0.04 -0.04 3.22 3.32 3hihB1 ARG 518 HD3 0.09 0.06 -0.00 -0.04 3.22 3.32 3hihB1 SER 519 H 0.15 -0.05 -0.31 -0.55 8.46 7.70 3hihB1 SER 519 HA 0.14 0.16 0.34 -0.75 4.49 4.37 3hihB1 SER 519 HB2 -0.12 0.02 -0.03 -0.04 3.95 3.78 3hihB1 SER 519 HB3 -0.10 -0.01 0.03 -0.04 3.93 3.81 3hihB1 ALA 520 H -0.11 0.10 -0.02 -0.55 8.40 7.82 3hihB1 ALA 520 HA -1.28 0.22 1.06 -0.75 4.34 3.60 3hihB1 ALA 520 HB3 -0.47 0.01 -0.22 -0.04 1.41 0.68 3hihB1 ILE 521 H -0.72 0.54 0.36 -0.55 8.25 7.88 3hihB1 ILE 521 HA -0.23 0.23 1.06 -0.75 4.18 4.49 3hihB1 ILE 521 HB -0.27 -0.00 0.07 -0.04 1.89 1.65 3hihB1 ILE 521 HG12 -0.43 0.01 -0.21 -0.04 1.49 0.81 3hihB1 ILE 521 HG13 -0.08 0.10 0.01 -0.04 1.21 1.21 3hihB1 ILE 521 HG23 -0.80 0.00 0.03 -0.04 0.93 0.13 3hihB1 ILE 521 HD13 -1.18 -0.01 -0.11 -0.04 0.88 -0.46 3hihB1 ILE 522 H -0.40 0.72 0.35 -0.55 8.25 8.37 3hihB1 ILE 522 HA -0.34 0.26 0.96 -0.75 4.18 4.31 3hihB1 ILE 522 HB -1.47 -0.02 0.10 -0.04 1.89 0.47 3hihB1 ILE 522 HG12 -0.45 -0.01 -0.13 -0.04 1.49 0.86 3hihB1 ILE 522 HG13 -0.35 0.03 -0.15 -0.04 1.21 0.70 3hihB1 ILE 522 HG23 -0.34 0.00 -0.25 -0.04 0.93 0.30 3hihB1 ILE 522 HD13 -0.39 -0.07 -0.42 -0.04 0.88 -0.04 3hihB1 LEU 523 H -0.17 0.74 0.36 -0.55 8.37 8.76 3hihB1 LEU 523 HA -0.02 0.19 0.99 -0.75 4.35 4.76 3hihB1 LEU 523 HB2 -0.11 -0.07 0.17 -0.04 1.64 1.59 3hihB1 LEU 523 HB3 -0.15 0.01 -0.04 -0.04 1.64 1.42 3hihB1 LEU 523 HG -0.28 -0.07 -0.39 -0.04 1.64 0.86 3hihB1 LEU 523 HD13 -0.21 -0.00 -0.13 -0.04 0.93 0.54 3hihB1 LEU 523 HD23 -0.32 0.02 -0.15 -0.04 0.89 0.40 3hihB1 HIS 524 H 0.10 0.81 0.36 -0.55 8.41 9.14 3hihB1 HIS 524 HA -0.04 0.22 1.05 -0.75 4.63 5.11 3hihB1 HIS 524 HB2 -0.01 -0.02 -0.02 -0.04 3.26 3.17 3hihB1 HIS 524 HB3 0.01 -0.07 0.22 -0.04 3.20 3.31 3hihB1 HIS 524 HD2 -0.02 0.25 -0.12 -0.04 6.97 7.05 3hihB1 HIS 524 HE1 0.01 0.02 -0.05 -0.04 7.75 7.69 3hihB1 LEU 525 H 0.06 0.68 0.25 -0.55 8.37 8.81 3hihB1 LEU 525 HA -0.20 0.14 0.76 -0.75 4.35 4.30 3hihB1 LEU 525 HB2 -0.03 -0.06 0.07 -0.04 1.64 1.57 3hihB1 LEU 525 HB3 -0.14 -0.08 0.05 -0.04 1.64 1.43 3hihB1 LEU 525 HG -0.03 0.05 -0.16 -0.04 1.64 1.46 3hihB1 LEU 525 HD13 0.02 -0.00 -0.19 -0.04 0.93 0.71 3hihB1 LEU 525 HD23 -0.21 0.00 -0.33 -0.04 0.89 0.32 3hihB1 SER 526 H -0.39 0.54 0.31 -0.55 8.46 8.38 3hihB1 SER 526 HA -0.41 0.14 0.35 -0.75 4.49 3.81 3hihB1 SER 526 HB2 -0.71 0.06 0.12 -0.04 3.95 3.39 3hihB1 SER 526 HB3 -1.66 0.07 0.09 -0.04 3.93 2.39 3hihB1 ASN 527 H -0.15 0.02 -0.34 -0.55 8.53 7.52 3hihB1 ASN 527 HA -0.03 0.20 0.72 -0.75 4.76 4.89 3hihB1 ASN 527 HB2 0.02 0.05 0.16 -0.04 2.88 3.07 3hihB1 ASN 527 HB3 -0.04 0.05 0.04 -0.04 2.79 2.80 3hihB1 ASN 527 HD21 0.16 0.02 -0.01 -0.04 7.03 7.17 3hihB1 ASN 527 HD22 0.17 0.10 0.02 -0.04 7.74 7.99 3hihB1 GLY 528 H -0.03 0.46 -0.34 -0.55 8.43 7.97 3hihB1 GLY 528 HA2 0.21 0.02 0.26 -0.51 4.01 3.99 3hihB1 GLY 528 HA3 0.01 0.09 0.66 -0.51 4.01 4.26 3hihB1 SER 529 H 0.04 -0.06 -0.25 -0.55 8.46 7.64 3hihB1 SER 529 HA 0.05 0.27 0.59 -0.75 4.49 4.65 3hihB1 SER 529 HB2 0.07 -0.14 0.05 -0.04 3.95 3.89 3hihB1 SER 529 HB3 0.08 0.06 -0.01 -0.04 3.93 4.02 3hihB1 VAL 530 H 0.03 0.55 0.42 -0.55 8.24 8.69 3hihB1 VAL 530 HA 0.04 0.27 1.07 -0.75 4.13 4.76 3hihB1 VAL 530 HB -0.04 -0.06 0.15 -0.04 2.12 2.14 3hihB1 VAL 530 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.62 3hihB1 VAL 530 HG23 -0.16 0.03 -0.11 -0.04 0.95 0.67 3hihB1 GLN 531 H -0.03 0.71 0.40 -0.55 8.47 9.00 3hihB1 GLN 531 HA -0.00 0.33 1.24 -0.75 4.36 5.17 3hihB1 GLN 531 HB2 0.07 -0.06 0.06 -0.04 2.15 2.17 3hihB1 GLN 531 HB3 -0.01 -0.05 0.16 -0.04 2.02 2.08 3hihB1 GLN 531 HG2 -0.01 -0.03 -0.24 -0.04 2.40 2.08 3hihB1 GLN 531 HG3 0.04 0.19 0.07 -0.04 2.39 2.65 3hihB1 GLN 531 HE21 0.29 0.50 0.05 -0.04 6.97 7.77 3hihB1 GLN 531 HE22 0.14 -0.02 -0.11 -0.04 7.69 7.66 3hihB1 ILE 532 H -0.05 0.66 0.37 -0.55 8.25 8.68 3hihB1 ILE 532 HA -0.28 0.30 1.11 -0.75 4.18 4.56 3hihB1 ILE 532 HB -0.14 -0.06 0.13 -0.04 1.89 1.78 3hihB1 ILE 532 HG12 -0.19 0.03 -0.18 -0.04 1.49 1.11 3hihB1 ILE 532 HG13 -0.09 -0.04 -0.39 -0.04 1.21 0.65 3hihB1 ILE 532 HG23 -0.60 -0.01 -0.20 -0.04 0.93 0.08 3hihB1 ILE 532 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 3hihB1 ASN 533 H -0.34 0.69 0.33 -0.55 8.53 8.67 3hihB1 ASN 533 HA -0.03 0.21 1.01 -0.75 4.76 5.19 3hihB1 ASN 533 HB2 -0.11 -0.10 0.19 -0.04 2.88 2.81 3hihB1 ASN 533 HB3 0.17 0.08 -0.03 -0.04 2.79 2.98 3hihB1 ASN 533 HD21 0.20 0.04 -0.14 -0.04 7.03 7.09 3hihB1 ASN 533 HD22 0.13 -0.04 -0.09 -0.04 7.74 7.71 3hihB1 PHE 534 H 0.17 0.82 0.30 -0.55 8.34 9.08 3hihB1 PHE 534 HA -0.28 0.16 0.81 -0.75 4.62 4.55 3hihB1 PHE 534 HB2 -0.03 -0.03 0.16 -0.04 3.15 3.22 3hihB1 PHE 534 HB3 -0.09 -0.08 0.06 -0.04 3.06 2.90 3hihB1 PHE 534 HD2 -0.12 0.09 -0.15 -0.04 7.28 7.05 3hihB1 PHE 534 HE2 -0.22 -0.02 -0.11 -0.04 7.38 6.99 3hihB1 PHE 534 HZ 0.11 0.04 -0.06 -0.04 7.32 7.38 3hihB1 PHE 535 H -0.21 0.69 0.38 -0.55 8.34 8.65 3hihB1 PHE 535 HA 0.04 0.10 0.34 -0.75 4.62 4.35 3hihB1 PHE 535 HB2 0.05 0.02 0.15 -0.04 3.15 3.33 3hihB1 PHE 535 HB3 0.05 0.01 0.03 -0.04 3.06 3.11 3hihB1 PHE 535 HD2 0.15 0.13 -0.11 -0.04 7.28 7.41 3hihB1 PHE 535 HE2 0.19 0.15 -0.12 -0.04 7.38 7.55 3hihB1 PHE 535 HZ 0.03 -0.02 -0.23 -0.04 7.32 7.06 3hihB1 GLN 536 H 0.13 0.11 0.02 -0.55 8.47 8.19 3hihB1 GLN 536 HA 0.04 0.12 0.10 -0.75 4.36 3.87 3hihB1 GLN 536 HB2 0.04 -0.04 0.09 -0.04 2.15 2.21 3hihB1 GLN 536 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 3hihB1 ASP 537 H 0.01 -0.00 -0.35 -0.55 8.40 7.51 3hihB1 ASP 537 HA 0.03 0.24 0.86 -0.75 4.63 5.00 3hihB1 ASP 537 HB2 0.04 -0.02 0.14 -0.04 2.71 2.83 3hihB1 ASP 537 HB3 0.01 0.05 -0.11 -0.04 2.70 2.61 3hihB1 HIS 538 H -0.11 0.24 -0.05 -0.55 8.41 7.94 3hihB1 HIS 538 HA 0.16 0.15 0.37 -0.75 4.63 4.55 3hihB1 HIS 538 HB2 0.07 0.14 -0.00 -0.04 3.26 3.43 3hihB1 HIS 538 HB3 0.09 -0.03 0.19 -0.04 3.20 3.41 3hihB1 HIS 538 HD2 0.06 -0.00 -0.18 -0.04 6.97 6.80 3hihB1 HIS 538 HE1 0.08 -0.03 0.02 -0.04 7.75 7.78 3hihB1 THR 539 H 0.15 -0.11 -0.27 -0.55 8.28 7.50 3hihB1 THR 539 HA 0.04 0.33 0.73 -0.75 4.39 4.74 3hihB1 THR 539 HB 0.17 0.05 0.09 -0.04 4.32 4.59 3hihB1 THR 539 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.14 3hihB1 LYS 540 H 0.06 0.53 0.38 -0.55 8.42 8.84 3hihB1 LYS 540 HA 0.21 0.26 1.11 -0.75 4.32 5.14 3hihB1 LYS 540 HB2 0.02 -0.08 -0.01 -0.04 1.87 1.77 3hihB1 LYS 540 HB3 0.07 0.03 -0.01 -0.04 1.79 1.83 3hihB1 LYS 540 HG2 0.15 0.01 -0.26 -0.04 1.46 1.32 3hihB1 LYS 540 HG3 0.12 0.09 -0.40 -0.04 1.46 1.23 3hihB1 LYS 540 HD2 0.12 -0.05 -0.07 -0.04 1.69 1.65 3hihB1 LYS 540 HD3 0.16 0.00 -0.09 -0.04 1.68 1.71 3hihB1 LYS 540 HE2 0.23 0.03 -0.04 -0.04 2.99 3.17 3hihB1 LYS 540 HE3 0.26 -0.06 -0.08 -0.04 2.99 3.07 3hihB1 LEU 541 H 0.13 0.60 0.40 -0.55 8.37 8.95 3hihB1 LEU 541 HA 0.11 0.36 1.03 -0.75 4.35 5.09 3hihB1 LEU 541 HB2 0.11 -0.08 0.19 -0.04 1.64 1.81 3hihB1 LEU 541 HB3 0.08 0.01 -0.01 -0.04 1.64 1.68 3hihB1 LEU 541 HG 0.39 -0.04 -0.13 -0.04 1.64 1.82 3hihB1 LEU 541 HD13 0.15 -0.02 -0.20 -0.04 0.93 0.81 3hihB1 LEU 541 HD23 0.10 0.03 -0.04 -0.04 0.89 0.93 3hihB1 ILE 542 H -0.04 0.63 0.31 -0.55 8.25 8.60 3hihB1 ILE 542 HA 0.02 0.16 0.85 -0.75 4.18 4.46 3hihB1 ILE 542 HB -0.09 -0.05 0.18 -0.04 1.89 1.89 3hihB1 ILE 542 HG12 0.09 -0.03 -0.02 -0.04 1.49 1.48 3hihB1 ILE 542 HG13 -0.06 -0.07 -0.45 -0.04 1.21 0.59 3hihB1 ILE 542 HG23 0.13 0.00 -0.10 -0.04 0.93 0.92 3hihB1 ILE 542 HD13 -0.36 0.02 -0.14 -0.04 0.88 0.35 3hihB1 LEU 543 H 0.02 0.79 0.32 -0.55 8.37 8.95 3hihB1 LEU 543 HA 0.01 0.22 0.92 -0.75 4.35 4.75 3hihB1 LEU 543 HB2 0.00 0.01 0.25 -0.04 1.64 1.86 3hihB1 LEU 543 HB3 0.01 0.00 0.03 -0.04 1.64 1.63 3hihB1 LEU 543 HG 0.02 -0.09 -0.17 -0.04 1.64 1.36 3hihB1 LEU 543 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 3hihB1 LEU 543 HD23 0.01 0.02 -0.04 -0.04 0.89 0.85 3hihB1 CYS 544 H 0.02 0.67 0.26 -0.55 8.50 8.90 3hihB1 CYS 544 HA 0.02 0.23 1.02 -0.75 4.58 5.10 3hihB1 CYS 544 HB2 0.05 0.00 -0.02 -0.04 2.97 2.95 3hihB1 CYS 544 HB3 0.02 0.00 0.13 -0.04 2.97 3.09 3hihB1 PRO 545 HA 0.00 0.07 0.37 -0.51 4.44 4.37 3hihB1 PRO 545 HB2 0.03 0.03 0.04 -0.04 2.28 2.33 3hihB1 PRO 545 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 3hihB1 PRO 545 HG2 -0.15 -0.00 0.04 -0.04 2.03 1.88 3hihB1 PRO 545 HG3 0.04 0.18 0.01 -0.04 2.03 2.22 3hihB1 PRO 545 HD2 -0.03 0.06 0.03 -0.04 3.68 3.70 3hihB1 PRO 545 HD3 0.01 0.29 -0.01 -0.04 3.65 3.90 3hihB1 LEU 546 H -0.09 0.13 -0.16 -0.55 8.37 7.70 3hihB1 LEU 546 HA -0.06 0.11 0.52 -0.75 4.35 4.16 3hihB1 LEU 546 HB2 -0.06 -0.04 0.08 -0.04 1.64 1.58 3hihB1 LEU 546 HB3 -0.04 0.07 -0.03 -0.04 1.64 1.60 3hihB1 LEU 546 HG -0.17 0.00 0.04 -0.04 1.64 1.47 3hihB1 LEU 546 HD13 -0.69 -0.01 0.00 -0.04 0.93 0.20 3hihB1 LEU 546 HD23 -0.07 0.02 0.05 -0.04 0.89 0.84 3hihB1 MET 547 H -0.01 0.06 -0.17 -0.55 8.47 7.80 3hihB1 MET 547 HA 0.01 0.16 0.60 -0.75 4.52 4.54 3hihB1 MET 547 HB2 0.02 -0.02 0.00 -0.04 2.15 2.11 3hihB1 MET 547 HB3 0.02 0.01 0.03 -0.04 2.03 2.05 3hihB1 MET 547 HG2 0.01 -0.15 -0.04 -0.04 2.63 2.41 3hihB1 MET 547 HG3 0.03 0.17 -0.02 -0.04 2.56 2.69 3hihB1 MET 547 HE3 0.02 0.01 -0.09 -0.04 2.10 2.01 3hihB1 ALA 548 H 0.00 0.07 -0.51 -0.55 8.40 7.42 3hihB1 ALA 548 HA 0.01 -0.01 0.31 -0.75 4.34 3.90 3hihB1 ALA 548 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 3hihB1 ALA 549 H 0.02 0.44 0.11 -0.55 8.40 8.42 3hihB1 ALA 549 HA 0.04 0.13 1.06 -0.75 4.34 4.81 3hihB1 ALA 549 HB3 0.02 0.03 -0.10 -0.04 1.41 1.31 3hihB1 VAL 550 H 0.06 0.59 0.33 -0.55 8.24 8.67 3hihB1 VAL 550 HA 0.01 0.26 0.86 -0.75 4.13 4.50 3hihB1 VAL 550 HB 0.03 -0.02 -0.07 -0.04 2.12 2.02 3hihB1 VAL 550 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.92 3hihB1 VAL 550 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 3hihB1 THR 551 H -0.06 0.66 0.36 -0.55 8.28 8.69 3hihB1 THR 551 HA -0.22 0.29 1.11 -0.75 4.39 4.81 3hihB1 THR 551 HB -0.34 -0.07 0.16 -0.04 4.32 4.02 3hihB1 THR 551 HG23 -1.32 0.00 -0.25 -0.04 1.22 -0.39 3hihB1 TYR 552 H -0.08 0.67 0.34 -0.55 8.29 8.67 3hihB1 TYR 552 HA -0.09 0.30 1.12 -0.75 4.56 5.14 3hihB1 TYR 552 HB2 0.06 -0.02 -0.05 -0.04 3.06 3.00 3hihB1 TYR 552 HB3 0.09 -0.04 0.13 -0.04 2.98 3.12 3hihB1 TYR 552 HD2 0.03 0.09 -0.03 -0.04 7.15 7.20 3hihB1 TYR 552 HE2 -0.03 -0.05 -0.10 -0.04 6.85 6.62 3hihB1 ILE 553 H -0.17 0.74 0.30 -0.55 8.25 8.57 3hihB1 ILE 553 HA -0.24 0.40 0.90 -0.75 4.18 4.48 3hihB1 ILE 553 HB -0.09 -0.07 0.21 -0.04 1.89 1.91 3hihB1 ILE 553 HG12 -0.03 0.03 -0.16 -0.04 1.49 1.28 3hihB1 ILE 553 HG13 -0.39 -0.07 -0.29 -0.04 1.21 0.42 3hihB1 ILE 553 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.83 3hihB1 ILE 553 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 3hihB1 ASP 554 H -0.35 0.45 0.16 -0.55 8.40 8.11 3hihB1 ASP 554 HA -0.51 0.16 0.74 -0.75 4.63 4.26 3hihB1 ASP 554 HB2 -0.12 -0.09 0.19 -0.04 2.71 2.65 3hihB1 ASP 554 HB3 -0.41 0.06 0.05 -0.04 2.70 2.35 3hihB1 GLU 555 H -0.05 0.12 0.16 -0.55 8.60 8.28 3hihB1 GLU 555 HA 0.03 0.29 0.34 -0.75 4.29 4.20 3hihB1 LYS 556 H -0.03 -0.06 -0.42 -0.55 8.42 7.36 3hihB1 LYS 556 HA -0.00 0.23 0.66 -0.75 4.32 4.45 3hihB1 ARG 557 H -0.03 0.51 -0.38 -0.55 8.46 8.01 3hihB1 ARG 557 HA -0.01 0.15 0.25 -0.75 4.34 3.98 3hihB1 ARG 557 HB2 0.00 0.15 -0.05 -0.04 1.90 1.96 3hihB1 ARG 557 HB3 0.01 -0.09 0.21 -0.04 1.80 1.89 3hihB1 ARG 557 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 3hihB1 ARG 557 HG3 0.01 0.09 -0.10 -0.04 1.67 1.62 3hihB1 ASP 558 H -0.04 -0.12 -0.41 -0.55 8.40 7.28 3hihB1 ASP 558 HA 0.02 0.17 0.61 -0.75 4.63 4.68 3hihB1 ASP 558 HB2 -0.01 0.00 -0.01 -0.04 2.71 2.65 3hihB1 ASP 558 HB3 -0.03 -0.10 -0.03 -0.04 2.70 2.51 3hihB1 PHE 559 H 0.10 0.23 0.14 -0.55 8.34 8.26 3hihB1 PHE 559 HA -0.16 0.21 0.63 -0.75 4.62 4.55 3hihB1 PHE 559 HB2 -0.14 0.06 -0.07 -0.04 3.15 2.95 3hihB1 PHE 559 HB3 -0.12 0.02 0.15 -0.04 3.06 3.06 3hihB1 PHE 559 HD2 -0.24 -0.03 -0.18 -0.04 7.28 6.79 3hihB1 PHE 559 HE2 -0.74 0.01 -0.13 -0.04 7.38 6.47 3hihB1 PHE 559 HZ -1.24 0.03 -0.12 -0.04 7.32 5.95 3hihB1 ARG 560 H -0.26 0.52 0.31 -0.55 8.46 8.48 3hihB1 ARG 560 HA -0.17 0.19 0.92 -0.75 4.34 4.53 3hihB1 ARG 560 HB2 -0.09 -0.05 0.05 -0.04 1.90 1.77 3hihB1 ARG 560 HB3 -0.56 0.03 -0.05 -0.04 1.80 1.19 3hihB1 ARG 560 HG2 -0.01 -0.07 -0.47 -0.04 1.67 1.08 3hihB1 ARG 560 HG3 0.09 -0.06 -0.12 -0.04 1.67 1.53 3hihB1 THR 561 H -0.30 0.21 0.14 -0.55 8.28 7.78 3hihB1 THR 561 HA -0.27 0.26 1.14 -0.75 4.39 4.77 3hihB1 THR 561 HB -0.11 -0.01 0.02 -0.04 4.32 4.18 3hihB1 THR 561 HG23 -0.06 0.01 -0.42 -0.04 1.22 0.71 3hihB1 TYR 562 H -0.00 0.74 0.35 -0.55 8.29 8.83 3hihB1 TYR 562 HA -0.00 0.26 0.87 -0.75 4.56 4.93 3hihB1 TYR 562 HB2 -0.02 -0.07 -0.05 -0.04 3.06 2.88 3hihB1 TYR 562 HB3 0.00 0.08 -0.16 -0.04 2.98 2.86 3hihB1 TYR 562 HD2 -0.01 0.06 -0.24 -0.04 7.15 6.92 3hihB1 TYR 562 HE2 0.03 0.01 -0.18 -0.04 6.85 6.66 3hihB1 ARG 563 H 0.13 0.66 0.26 -0.55 8.46 8.96 3hihB1 ARG 563 HA 0.06 0.23 0.89 -0.75 4.34 4.77 3hihB1 ARG 563 HB2 0.08 0.01 0.22 -0.04 1.90 2.17 3hihB1 ARG 563 HB3 0.05 -0.08 0.10 -0.04 1.80 1.82 3hihB1 LEU 564 H 0.04 0.71 0.35 -0.55 8.37 8.93 3hihB1 LEU 564 HA 0.01 0.01 0.29 -0.75 4.35 3.91 3hihB1 LEU 564 HB2 0.01 0.10 0.08 -0.04 1.64 1.79 3hihB1 LEU 564 HB3 -0.00 0.04 -0.05 -0.04 1.64 1.59 3hihB1 LEU 564 HG 0.03 -0.02 -0.21 -0.04 1.64 1.40 3hihB1 LEU 564 HD13 0.01 -0.01 -0.29 -0.04 0.93 0.60 3hihB1 LEU 564 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.70 3hihB1 SER 565 H 0.02 0.21 -0.13 -0.55 8.46 8.01 3hihB1 SER 565 HA -0.02 0.09 0.26 -0.75 4.49 4.06 3hihB1 SER 565 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 3hihB1 SER 565 HB3 0.00 0.02 0.08 -0.04 3.93 4.00 3hihB1 LEU 566 H 0.05 0.26 -0.41 -0.55 8.37 7.72 3hihB1 LEU 566 HA -0.02 0.08 0.52 -0.75 4.35 4.18 3hihB1 LEU 566 HB2 0.15 0.13 0.18 -0.04 1.64 2.07 3hihB1 LEU 566 HB3 0.34 0.02 0.06 -0.04 1.64 2.02 3hihB1 LEU 566 HG 0.08 -0.11 0.00 -0.04 1.64 1.57 3hihB1 LEU 566 HD13 0.14 0.05 0.05 -0.04 0.93 1.13 3hihB1 LEU 566 HD23 0.08 0.00 -0.08 -0.04 0.89 0.85 3hihB1 LEU 567 H 0.03 0.41 -0.12 -0.55 8.37 8.14 3hihB1 LEU 567 HA -0.00 0.11 0.57 -0.75 4.35 4.27 3hihB1 LEU 567 HB2 -0.05 0.16 0.05 -0.04 1.64 1.76 3hihB1 LEU 567 HB3 -0.10 -0.07 -0.14 -0.04 1.64 1.28 3hihB1 LEU 567 HG -0.02 0.12 -0.10 -0.04 1.64 1.60 3hihB1 LEU 567 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.56 3hihB1 LEU 567 HD23 -0.40 -0.02 -0.07 -0.04 0.89 0.36 3hihB1 GLU 568 H -0.04 0.34 -0.27 -0.55 8.60 8.08 3hihB1 GLU 568 HA -0.07 0.05 0.43 -0.75 4.29 3.95 3hihB1 GLU 568 HB2 -0.07 0.24 0.13 -0.04 2.09 2.35 3hihB1 GLU 568 HB3 -0.07 -0.01 0.00 -0.04 1.99 1.87 3hihB1 GLU 568 HG2 -0.07 0.08 -0.11 -0.04 2.34 2.20 3hihB1 GLU 568 HG3 -0.05 0.06 -0.04 -0.04 2.34 2.28 3hihB1 GLU 569 H -0.13 0.15 -0.38 -0.55 8.60 7.69 3hihB1 GLU 569 HA -0.20 0.07 0.27 -0.75 4.29 3.67 3hihB1 GLU 569 HB2 -0.27 -0.00 0.08 -0.04 2.09 1.86 3hihB1 GLU 569 HB3 -0.64 0.05 0.14 -0.04 1.99 1.50 3hihB1 GLU 569 HG2 -1.00 0.01 -0.15 -0.04 2.34 1.15 3hihB1 GLU 569 HG3 -0.33 -0.02 0.04 -0.04 2.34 1.99 3hihB1 TYR 570 H -0.06 0.44 -0.04 -0.55 8.29 8.08 3hihB1 TYR 570 HA -0.02 0.14 0.71 -0.75 4.56 4.64 3hihB1 TYR 570 HB2 -0.02 0.09 -0.01 -0.04 3.06 3.08 3hihB1 TYR 570 HB3 -0.01 -0.04 0.00 -0.04 2.98 2.89 3hihB1 TYR 570 HD2 0.00 0.03 -0.07 -0.04 7.15 7.07 3hihB1 TYR 570 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 3hihB1 GLY 571 H -0.00 0.40 -0.11 -0.55 8.43 8.17 3hihB1 GLY 571 HA2 -0.04 0.10 0.41 -0.51 4.01 3.97 3hihB1 GLY 571 HA3 -0.01 0.06 0.65 -0.51 4.01 4.21 3hihB1 CYS 572 H -0.07 0.59 0.04 -0.55 8.50 8.52 3hihB1 CYS 572 HA -0.12 -0.00 0.40 -0.75 4.58 4.10 3hihB1 CYS 572 HB2 -0.27 -0.12 0.08 -0.04 2.97 2.62 3hihB1 CYS 572 HB3 -0.21 0.15 -0.19 -0.04 2.97 2.67 3hihB1 CYS 573 H -0.11 0.08 0.10 -0.55 8.50 8.02 3hihB1 CYS 573 HA -0.05 0.20 0.45 -0.75 4.58 4.44 3hihB1 CYS 573 HB2 -0.03 0.01 0.15 -0.04 2.97 3.06 3hihB1 CYS 573 HB3 -0.03 0.08 0.12 -0.04 2.97 3.10 3hihB1 LYS 574 H -0.04 0.19 0.19 -0.55 8.42 8.21 3hihB1 LYS 574 HA -0.07 0.10 0.34 -0.75 4.32 3.94 3hihB1 LYS 574 HB2 -0.04 -0.04 0.12 -0.04 1.87 1.87 3hihB1 LYS 574 HB3 -0.05 0.05 -0.00 -0.04 1.79 1.75 3hihB1 LYS 574 HG2 -0.04 0.03 0.06 -0.04 1.46 1.47 3hihB1 LYS 574 HG3 -0.03 0.03 0.13 -0.04 1.46 1.55 3hihB1 LYS 574 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 3hihB1 LYS 574 HD3 -0.03 0.00 0.01 -0.04 1.68 1.63 3hihB1 LYS 574 HE2 -0.02 0.00 0.05 -0.04 2.99 2.98 3hihB1 LYS 574 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 3hihB1 GLU 575 H -0.06 0.00 -0.19 -0.55 8.60 7.80 3hihB1 GLU 575 HA -0.09 0.13 0.41 -0.75 4.29 3.99 3hihB1 GLU 575 HB2 -0.01 -0.09 0.05 -0.04 2.09 2.00 3hihB1 GLU 575 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 3hihB1 LEU 576 H -0.20 -0.02 -0.21 -0.55 8.37 7.38 3hihB1 LEU 576 HA -0.61 0.09 0.41 -0.75 4.35 3.49 3hihB1 LEU 576 HB2 -0.56 -0.05 0.01 -0.04 1.64 1.00 3hihB1 LEU 576 HB3 -0.29 -0.00 0.00 -0.04 1.64 1.31 3hihB1 LEU 576 HG -0.28 0.03 -0.28 -0.04 1.64 1.06 3hihB1 LEU 576 HD13 -0.48 -0.00 -0.08 -0.04 0.93 0.33 3hihB1 LEU 576 HD23 -0.36 -0.00 -0.10 -0.04 0.89 0.39 3hihB1 ALA 577 H -0.16 0.48 -0.28 -0.55 8.40 7.90 3hihB1 ALA 577 HA -0.12 0.00 0.13 -0.75 4.34 3.60 3hihB1 ALA 577 HB3 -0.08 0.02 -0.00 -0.04 1.41 1.30 3hihB1 ARG 579 HA -0.06 -0.13 0.31 -0.75 4.34 3.71 3hihB1 ARG 579 HB2 -0.25 0.11 0.08 -0.04 1.90 1.80 3hihB1 ARG 579 HB3 -0.04 -0.07 -0.07 -0.04 1.80 1.58 3hihB1 ARG 579 HG2 -1.14 -0.09 0.01 -0.04 1.67 0.41 3hihB1 ARG 579 HG3 -0.39 0.11 0.11 -0.04 1.67 1.46 3hihB1 ARG 579 HD2 -0.30 0.01 -0.14 -0.04 3.22 2.75 3hihB1 ARG 579 HD3 -0.11 -0.02 -0.12 -0.04 3.22 2.93 3hihB1 LEU 580 H -0.08 0.70 -0.66 -0.55 8.37 7.78 3hihB1 LEU 580 HA 0.02 -0.04 0.54 -0.75 4.35 4.11 3hihB1 LEU 580 HB2 -0.06 0.14 0.01 -0.04 1.64 1.68 3hihB1 LEU 580 HB3 -0.04 -0.05 -0.04 -0.04 1.64 1.47 3hihB1 LEU 580 HG -0.11 0.13 -0.09 -0.04 1.64 1.54 3hihB1 LEU 580 HD13 -0.11 -0.02 -0.19 -0.04 0.93 0.57 3hihB1 LEU 580 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.72 3hihB1 ARG 581 H -0.00 0.60 0.31 -0.55 8.46 8.82 3hihB1 ARG 581 HA 0.02 0.07 0.59 -0.75 4.34 4.27 3hihB1 ARG 581 HB2 0.03 0.01 0.04 -0.04 1.90 1.93 3hihB1 ARG 581 HB3 0.04 -0.04 -0.01 -0.04 1.80 1.75 3hihB1 ARG 581 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.65 3hihB1 ARG 581 HG3 -0.02 0.27 0.10 -0.04 1.67 1.97 3hihB1 ARG 581 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 3hihB1 ARG 581 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 3hihB1 TYR 582 H 0.18 0.19 -0.21 -0.55 8.29 7.90 3hihB1 TYR 582 HA 0.05 0.02 0.33 -0.75 4.56 4.21 3hihB1 TYR 582 HB2 0.09 0.01 0.07 -0.04 3.06 3.18 3hihB1 TYR 582 HB3 0.21 0.18 0.08 -0.04 2.98 3.41 3hihB1 TYR 582 HD2 0.12 0.04 -0.12 -0.04 7.15 7.16 3hihB1 TYR 582 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.67 3hihB1 ALA 583 H 0.17 0.67 -0.14 -0.55 8.40 8.55 3hihB1 ALA 583 HA -0.01 -0.05 0.33 -0.75 4.34 3.87 3hihB1 ALA 583 HB3 0.06 0.04 0.06 -0.04 1.41 1.52 3hihB1 ARG 584 H 0.00 0.54 -0.27 -0.55 8.46 8.18 3hihB1 ARG 584 HA -0.02 0.00 0.41 -0.75 4.34 3.98 3hihB1 ARG 584 HB2 0.01 0.05 0.05 -0.04 1.90 1.97 3hihB1 ARG 584 HB3 0.00 0.17 0.10 -0.04 1.80 2.03 3hihB1 ARG 584 HG2 0.00 -0.07 0.03 -0.04 1.67 1.60 3hihB1 ARG 584 HG3 0.05 0.00 -0.04 -0.04 1.67 1.64 3hihB1 ARG 584 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 3hihB1 ARG 584 HD3 -0.01 0.03 -0.40 -0.04 3.22 2.80 3hihB1 THR 585 H -0.09 0.43 -0.21 -0.55 8.28 7.86 3hihB1 THR 585 HA -0.08 0.01 0.42 -0.75 4.39 3.99 3hihB1 THR 585 HB -0.34 0.23 0.16 -0.04 4.32 4.33 3hihB1 THR 585 HG23 -0.11 -0.03 -0.05 -0.04 1.22 0.99 3hihB1 MET 586 H -0.20 0.43 -0.25 -0.55 8.47 7.90 3hihB1 MET 586 HA 0.02 0.00 0.36 -0.75 4.52 4.16 3hihB1 MET 586 HB2 -0.11 0.12 0.06 -0.04 2.15 2.19 3hihB1 MET 586 HB3 -0.03 -0.05 -0.07 -0.04 2.03 1.83 3hihB1 MET 586 HG2 -0.61 0.20 -0.11 -0.04 2.63 2.07 3hihB1 MET 586 HG3 -0.18 -0.04 -0.14 -0.04 2.56 2.16 3hihB1 MET 586 HE3 -0.51 0.03 -0.17 -0.04 2.10 1.41 3hihB1 VAL 587 H -0.06 0.67 -0.04 -0.55 8.24 8.27 3hihB1 VAL 587 HA -0.05 -0.00 0.47 -0.75 4.13 3.79 3hihB1 VAL 587 HB -0.04 0.10 0.08 -0.04 2.12 2.23 3hihB1 VAL 587 HG13 -0.05 -0.03 -0.08 -0.04 0.97 0.77 3hihB1 VAL 587 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 3hihB1 ASP 588 H -0.05 0.53 -0.25 -0.55 8.40 8.09 3hihB1 ASP 588 HA -0.04 0.01 0.42 -0.75 4.63 4.26 3hihB1 ASP 588 HB2 -0.06 0.24 0.20 -0.04 2.71 3.05 3hihB1 ASP 588 HB3 -0.06 -0.05 -0.05 -0.04 2.70 2.50 3hihB1 LYS 589 H -0.06 0.47 -0.15 -0.55 8.42 8.13 3hihB1 LYS 589 HA -0.13 -0.01 0.37 -0.75 4.32 3.79 3hihB1 LYS 589 HB2 -0.02 0.14 0.16 -0.04 1.87 2.11 3hihB1 LYS 589 HB3 -0.46 -0.05 -0.03 -0.04 1.79 1.21 3hihB1 LYS 589 HG2 -0.17 -0.05 0.02 -0.04 1.46 1.22 3hihB1 LYS 589 HG3 -0.10 0.24 0.07 -0.04 1.46 1.63 3hihB1 LYS 589 HD2 0.00 -0.04 -0.08 -0.04 1.69 1.54 3hihB1 LYS 589 HD3 -0.44 -0.01 -0.04 -0.04 1.68 1.14 3hihB1 LEU 590 H 0.02 0.56 -0.14 -0.55 8.37 8.26 3hihB1 LEU 590 HA 0.03 -0.02 0.37 -0.75 4.35 3.97 3hihB1 LEU 590 HB2 -0.05 0.09 0.10 -0.04 1.64 1.74 3hihB1 LEU 590 HB3 -0.06 -0.02 -0.06 -0.04 1.64 1.46 3hihB1 LEU 590 HG 0.21 0.10 -0.05 -0.04 1.64 1.85 3hihB1 LEU 590 HD13 -0.20 -0.03 -0.13 -0.04 0.93 0.53 3hihB1 LEU 590 HD23 0.19 -0.02 -0.13 -0.04 0.89 0.89 3hihB1 LEU 591 H -0.04 0.45 -0.29 -0.55 8.37 7.95 3hihB1 LEU 591 HA -0.02 0.05 0.45 -0.75 4.35 4.08 3hihB1 LEU 591 HB2 -0.04 0.12 0.16 -0.04 1.64 1.84 3hihB1 LEU 591 HB3 -0.03 -0.06 -0.05 -0.04 1.64 1.45 3hihB1 LEU 591 HG -0.04 -0.03 -0.08 -0.04 1.64 1.45 3hihB1 LEU 591 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.66 3hihB1 LEU 591 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.75 3hihB1 SER 592 H -0.06 0.35 -0.20 -0.55 8.46 8.01 3hihB1 SER 592 HA -0.04 0.00 0.45 -0.75 4.49 4.14 3hihB1 SER 592 HB2 -0.06 -0.10 0.03 -0.04 3.95 3.78 3hihB1 SER 592 HB3 -0.06 0.02 0.06 -0.04 3.93 3.90 3hihB1 SER 593 H -0.08 0.43 -0.17 -0.55 8.46 8.10 3hihB1 SER 593 HA -0.07 0.01 0.25 -0.75 4.49 3.92 3hihB1 SER 593 HB2 -0.09 -0.07 0.04 -0.04 3.95 3.79 3hihB1 SER 593 HB3 -0.12 0.08 0.07 -0.04 3.93 3.92