============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 1 0.900 -12.129 -17.160 1.685 -99.200 -91.000 PHE 3 1.000 -7.375 -17.799 -2.645 -99.200 -91.000 HIS 14 0.900 -0.032 -6.066 5.169 -99.200 -91.000 TYR 17 0.840 6.639 -8.625 10.980 -99.200 -91.000 TRP 28 1.040 11.483 1.735 5.894 -99.200 -91.000 TRP6 28 1.020 9.630 1.330 4.500 -99.200 -91.000 TYR 40 0.840 7.850 7.932 6.077 -99.200 -91.000 HIS 58 0.900 -3.629 12.126 4.597 -99.200 -91.000 HIS 66 0.900 -17.461 0.002 9.414 -99.200 -91.000 TYR 71 0.840 -17.274 5.944 0.837 -99.200 -91.000 PHE 72 1.000 -7.701 0.705 -0.728 -99.200 -91.000 TRP 73 1.040 -13.478 -5.101 0.279 -99.200 -91.000 TRP6 73 1.020 -15.776 -5.744 0.289 -99.200 -91.000 TRP 81 1.040 -11.739 5.296 -4.920 -99.200 -91.000 TRP6 81 1.020 -9.641 4.229 -4.863 -99.200 -91.000 PHE 88 1.000 -13.539 -2.435 -11.031 -99.200 -91.000 HIS 89 0.900 -13.477 -9.475 -14.736 -99.200 -91.000 TYR 102 0.840 -7.566 -9.098 -15.512 -99.200 -91.000 HIS 105 0.900 -3.502 -0.730 -12.217 -99.200 -91.000 TRP 109 1.040 6.902 1.708 -16.861 -99.200 -91.000 TRP6 109 1.020 5.567 0.633 -15.205 -99.200 -91.000 TYR 118 0.840 -6.778 -6.254 -6.520 -99.200 -91.000 TRP 136 1.040 -13.248 -0.960 10.768 -99.200 -91.000 TRP6 136 1.020 -14.645 -2.596 9.768 -99.200 -91.000 PHE 141 1.000 -4.115 -12.057 -0.027 -99.200 -91.000 HIS 145 0.900 -10.640 -17.508 -10.298 -99.200 -91.000 TYR 189 0.840 -1.670 2.409 -0.076 -99.200 -91.000 TRP 198 1.040 15.102 -4.288 -17.102 -99.200 -91.000 TRP6 198 1.020 15.274 -2.191 -18.149 -99.200 -91.000 TYR 212 0.840 2.143 3.462 -4.731 -99.200 -91.000 PHE 215 1.000 -4.422 5.259 -3.137 -99.200 -91.000 PHE 219 1.000 -9.953 5.848 -0.379 -99.200 -91.000 TYR 222 0.840 -15.401 8.913 -3.724 -99.200 -91.000 PHE 234 1.000 -18.856 6.844 15.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3qB1 HIS 365 HA 0.05 0.01 0.22 -0.75 4.63 4.17 3h3qB1 HIS 365 HB2 0.12 -0.07 0.12 -0.04 3.26 3.39 3h3qB1 HIS 365 HB3 0.09 0.24 0.12 -0.04 3.20 3.61 3h3qB1 HIS 365 HD2 0.11 0.07 -0.13 -0.04 6.97 6.97 3h3qB1 HIS 365 HE1 0.30 0.02 -0.34 -0.04 7.75 7.69 3h3qB1 ARG 366 H 0.19 0.15 0.11 -0.55 8.46 8.36 3h3qB1 ARG 366 HA -0.02 0.13 0.30 -0.75 4.34 4.00 3h3qB1 ARG 366 HB2 -0.18 0.03 0.13 -0.04 1.90 1.83 3h3qB1 ARG 366 HB3 -0.05 0.03 0.13 -0.04 1.80 1.87 3h3qB1 ARG 366 HG2 -0.10 -0.07 0.03 -0.04 1.67 1.48 3h3qB1 ARG 366 HG3 -0.99 0.01 -0.19 -0.04 1.67 0.47 3h3qB1 ARG 366 HD2 -0.20 0.01 0.01 -0.04 3.22 3.00 3h3qB1 ARG 366 HD3 -0.05 0.02 0.03 -0.04 3.22 3.17 3h3qB1 PHE 367 H 0.87 0.11 -0.29 -0.55 8.34 8.48 3h3qB1 PHE 367 HA 0.17 0.28 1.07 -0.75 4.62 5.39 3h3qB1 PHE 367 HB2 0.40 0.03 -0.01 -0.04 3.15 3.53 3h3qB1 PHE 367 HB3 0.35 -0.05 0.15 -0.04 3.06 3.46 3h3qB1 PHE 367 HD2 0.17 -0.02 -0.01 -0.04 7.28 7.37 3h3qB1 PHE 367 HE2 0.11 0.01 -0.01 -0.04 7.38 7.45 3h3qB1 PHE 367 HZ 0.09 0.11 0.01 -0.04 7.32 7.50 3h3qB1 VAL 368 H -0.06 0.50 -0.22 -0.55 8.24 7.90 3h3qB1 VAL 368 HA 0.01 0.02 0.18 -0.75 4.13 3.59 3h3qB1 VAL 368 HB -0.08 -0.02 0.02 -0.04 2.12 2.01 3h3qB1 VAL 368 HG13 -0.51 0.05 0.05 -0.04 0.97 0.51 3h3qB1 VAL 368 HG23 -0.07 0.05 0.03 -0.04 0.95 0.92 3h3qB1 GLN 369 H 0.04 0.17 -0.23 -0.55 8.47 7.91 3h3qB1 GLN 369 HA 0.03 0.10 0.44 -0.75 4.36 4.17 3h3qB1 GLN 369 HB2 0.04 0.01 0.02 -0.04 2.15 2.17 3h3qB1 GLN 369 HB3 0.02 0.04 -0.04 -0.04 2.02 2.00 3h3qB1 GLN 369 HG2 0.00 0.03 0.00 -0.04 2.40 2.39 3h3qB1 GLN 369 HG3 0.00 -0.02 0.01 -0.04 2.39 2.34 3h3qB1 GLN 369 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 3h3qB1 GLN 369 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 3h3qB1 LYS 370 H 0.16 0.14 -0.20 -0.55 8.42 7.96 3h3qB1 LYS 370 HA 0.02 0.08 0.58 -0.75 4.32 4.25 3h3qB1 LYS 370 HB2 0.23 -0.01 0.12 -0.04 1.87 2.16 3h3qB1 LYS 370 HB3 0.40 0.10 0.14 -0.04 1.79 2.39 3h3qB1 LYS 370 HG2 0.32 0.03 0.00 -0.04 1.46 1.77 3h3qB1 LYS 370 HG3 -0.39 -0.00 -0.17 -0.04 1.46 0.86 3h3qB1 LYS 370 HD2 -0.11 -0.06 0.09 -0.04 1.69 1.58 3h3qB1 LYS 370 HD3 0.05 -0.00 0.03 -0.04 1.68 1.72 3h3qB1 LYS 370 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 3h3qB1 LYS 370 HE3 -0.38 -0.01 -0.01 -0.04 2.99 2.56 3h3qB1 VAL 371 H 0.26 0.64 -0.08 -0.55 8.24 8.50 3h3qB1 VAL 371 HA 0.23 0.03 0.33 -0.75 4.13 3.97 3h3qB1 VAL 371 HB 0.20 0.10 0.09 -0.04 2.12 2.47 3h3qB1 VAL 371 HG13 0.19 -0.00 -0.21 -0.04 0.97 0.91 3h3qB1 VAL 371 HG23 0.46 0.02 -0.09 -0.04 0.95 1.30 3h3qB1 GLU 372 H 0.07 0.63 -0.09 -0.55 8.60 8.67 3h3qB1 GLU 372 HA 0.03 0.02 0.35 -0.75 4.29 3.93 3h3qB1 GLU 372 HB2 0.02 0.09 0.18 -0.04 2.09 2.34 3h3qB1 GLU 372 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.91 3h3qB1 GLU 372 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 3h3qB1 GLU 372 HG3 0.00 -0.01 0.00 -0.04 2.34 2.29 3h3qB1 GLU 373 H 0.00 0.42 -0.35 -0.55 8.60 8.12 3h3qB1 GLU 373 HA -0.02 0.02 0.49 -0.75 4.29 4.03 3h3qB1 GLU 373 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 3h3qB1 GLU 373 HB3 -0.04 0.13 0.23 -0.04 1.99 2.27 3h3qB1 GLU 373 HG2 -0.06 -0.00 -0.38 -0.04 2.34 1.86 3h3qB1 GLU 373 HG3 -0.02 -0.04 -0.00 -0.04 2.34 2.23 3h3qB1 MET 374 H -0.12 0.73 0.02 -0.55 8.47 8.55 3h3qB1 MET 374 HA -0.16 0.03 0.53 -0.75 4.52 4.17 3h3qB1 MET 374 HB2 -0.16 0.06 0.07 -0.04 2.15 2.09 3h3qB1 MET 374 HB3 -0.09 -0.03 -0.02 -0.04 2.03 1.85 3h3qB1 MET 374 HG2 -0.44 0.24 0.09 -0.04 2.63 2.47 3h3qB1 MET 374 HG3 -1.47 -0.04 -0.05 -0.04 2.56 0.95 3h3qB1 MET 374 HE3 -0.15 -0.00 -0.00 -0.04 2.10 1.91 3h3qB1 VAL 375 H 0.04 0.56 -0.22 -0.55 8.24 8.06 3h3qB1 VAL 375 HA 0.16 0.02 0.33 -0.75 4.13 3.89 3h3qB1 VAL 375 HB 0.05 0.12 0.14 -0.04 2.12 2.38 3h3qB1 VAL 375 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 3h3qB1 VAL 375 HG23 0.11 -0.01 -0.06 -0.04 0.95 0.95 3h3qB1 GLN 376 H 0.01 0.67 -0.05 -0.55 8.47 8.55 3h3qB1 GLN 376 HA -0.01 0.01 0.36 -0.75 4.36 3.96 3h3qB1 GLN 376 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.16 3h3qB1 GLN 376 HB3 -0.01 0.12 0.22 -0.04 2.02 2.30 3h3qB1 GLN 376 HG2 -0.02 -0.03 -0.04 -0.04 2.40 2.27 3h3qB1 GLN 376 HG3 -0.02 0.02 -0.29 -0.04 2.39 2.07 3h3qB1 GLN 376 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 3h3qB1 GLN 376 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 3h3qB1 ASN 377 H -0.03 0.68 -0.24 -0.55 8.53 8.40 3h3qB1 ASN 377 HA 0.07 -0.01 0.39 -0.75 4.76 4.47 3h3qB1 ASN 377 HB2 -0.12 0.15 0.18 -0.04 2.88 3.05 3h3qB1 ASN 377 HB3 -0.07 -0.06 -0.04 -0.04 2.79 2.58 3h3qB1 ASN 377 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 3h3qB1 ASN 377 HD22 -0.08 -0.01 -0.05 -0.04 7.74 7.55 3h3qB1 HIS 378 H -0.02 0.56 -0.23 -0.55 8.41 8.18 3h3qB1 HIS 378 HA 0.06 0.00 0.60 -0.75 4.63 4.54 3h3qB1 HIS 378 HB2 0.03 0.10 0.13 -0.04 3.26 3.48 3h3qB1 HIS 378 HB3 0.02 -0.05 -0.06 -0.04 3.20 3.07 3h3qB1 HIS 378 HD2 0.04 -0.01 -0.20 -0.04 6.97 6.76 3h3qB1 HIS 378 HE1 0.01 0.02 -0.16 -0.04 7.75 7.57 3h3qB1 MET 379 H 0.07 0.65 -0.04 -0.55 8.47 8.60 3h3qB1 MET 379 HA 0.02 0.00 0.30 -0.75 4.52 4.08 3h3qB1 MET 379 HB2 -0.02 0.09 0.08 -0.04 2.15 2.26 3h3qB1 MET 379 HB3 -0.03 -0.04 0.02 -0.04 2.03 1.94 3h3qB1 MET 379 HG2 0.02 0.18 0.01 -0.04 2.63 2.80 3h3qB1 MET 379 HG3 -0.02 -0.05 -0.04 -0.04 2.56 2.41 3h3qB1 MET 379 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 3h3qB1 THR 380 H -0.06 0.28 -0.57 -0.55 8.28 7.38 3h3qB1 THR 380 HA -0.18 0.10 0.57 -0.75 4.39 4.13 3h3qB1 THR 380 HB -0.52 0.04 0.05 -0.04 4.32 3.85 3h3qB1 THR 380 HG23 -0.56 -0.03 -0.05 -0.04 1.22 0.54 3h3qB1 TYR 381 H 0.03 0.36 -0.03 -0.55 8.29 8.09 3h3qB1 TYR 381 HA -0.02 0.21 1.03 -0.75 4.56 5.03 3h3qB1 TYR 381 HB2 -0.04 0.14 0.09 -0.04 3.06 3.22 3h3qB1 TYR 381 HB3 -0.01 -0.06 0.03 -0.04 2.98 2.90 3h3qB1 TYR 381 HD2 -0.04 0.11 0.05 -0.04 7.15 7.24 3h3qB1 TYR 381 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.72 3h3qB1 SER 382 H 0.10 0.76 0.19 -0.55 8.46 8.96 3h3qB1 SER 382 HA 0.05 0.08 0.34 -0.75 4.49 4.21 3h3qB1 SER 382 HB2 0.14 0.15 0.10 -0.04 3.95 4.31 3h3qB1 SER 382 HB3 0.07 -0.04 0.09 -0.04 3.93 4.02 3h3qB1 LEU 383 H -0.01 0.10 -0.63 -0.55 8.37 7.28 3h3qB1 LEU 383 HA -0.05 0.20 0.68 -0.75 4.35 4.42 3h3qB1 LEU 383 HB2 -0.04 0.08 -0.09 -0.04 1.64 1.56 3h3qB1 LEU 383 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.57 3h3qB1 LEU 383 HG 0.00 -0.02 -0.24 -0.04 1.64 1.34 3h3qB1 LEU 383 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 3h3qB1 LEU 383 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 3h3qB1 GLN 384 H -0.07 0.27 -0.36 -0.55 8.47 7.76 3h3qB1 GLN 384 HA -0.08 0.02 0.51 -0.75 4.36 4.06 3h3qB1 GLN 384 HB2 -0.08 0.09 0.04 -0.04 2.15 2.16 3h3qB1 GLN 384 HB3 -0.08 -0.00 0.00 -0.04 2.02 1.90 3h3qB1 GLN 384 HG2 -0.04 -0.04 -0.00 -0.04 2.40 2.28 3h3qB1 GLN 384 HG3 -0.02 0.02 -0.03 -0.04 2.39 2.32 3h3qB1 GLN 384 HE21 0.16 -0.07 0.03 -0.04 6.97 7.04 3h3qB1 GLN 384 HE22 0.02 0.19 0.13 -0.04 7.69 8.00 3h3qB1 ASP 385 H -0.11 0.09 0.13 -0.55 8.40 7.96 3h3qB1 ASP 385 HA -0.21 0.10 0.50 -0.75 4.63 4.26 3h3qB1 ASP 385 HB2 -0.10 0.10 0.10 -0.04 2.71 2.77 3h3qB1 ASP 385 HB3 -0.10 0.02 0.13 -0.04 2.70 2.72 3h3qB1 VAL 386 H -0.51 0.17 0.17 -0.55 8.24 7.52 3h3qB1 VAL 386 HA -0.50 0.21 0.94 -0.75 4.13 4.03 3h3qB1 VAL 386 HB -1.12 -0.01 0.02 -0.04 2.12 0.97 3h3qB1 VAL 386 HG13 -1.45 0.07 -0.18 -0.04 0.97 -0.64 3h3qB1 VAL 386 HG23 -1.40 0.02 -0.07 -0.04 0.95 -0.54 3h3qB1 GLY 387 H -0.33 0.05 0.05 -0.55 8.43 7.65 3h3qB1 GLY 387 HA2 0.14 0.11 0.29 -0.51 4.01 4.04 3h3qB1 GLY 387 HA3 0.00 0.04 0.25 -0.51 4.01 3.80 3h3qB1 GLY 388 H -0.09 -0.01 -0.62 -0.55 8.43 7.17 3h3qB1 GLY 388 HA2 0.01 0.22 0.70 -0.51 4.01 4.44 3h3qB1 GLY 388 HA3 -0.02 -0.02 0.16 -0.51 4.01 3.63 3h3qB1 ASP 389 H -0.06 0.24 -0.46 -0.55 8.40 7.57 3h3qB1 ASP 389 HA 0.05 0.08 0.78 -0.75 4.63 4.79 3h3qB1 ASP 389 HB2 -0.05 0.12 0.10 -0.04 2.71 2.84 3h3qB1 ASP 389 HB3 0.05 0.05 0.22 -0.04 2.70 2.98 3h3qB1 ALA 390 H 0.07 0.19 0.18 -0.55 8.40 8.30 3h3qB1 ALA 390 HA 0.09 0.18 0.25 -0.75 4.34 4.11 3h3qB1 ALA 390 HB3 0.05 0.00 0.10 -0.04 1.41 1.52 3h3qB1 ASN 391 H 0.18 -0.05 -0.59 -0.55 8.53 7.52 3h3qB1 ASN 391 HA 0.01 0.16 0.82 -0.75 4.76 4.99 3h3qB1 ASN 391 HB2 0.14 -0.03 -0.01 -0.04 2.88 2.93 3h3qB1 ASN 391 HB3 -0.09 0.00 0.05 -0.04 2.79 2.71 3h3qB1 ASN 391 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 3h3qB1 ASN 391 HD22 -0.04 0.03 0.08 -0.04 7.74 7.77 3h3qB1 TRP 392 H 0.37 0.46 -0.10 -0.55 7.97 8.16 3h3qB1 TRP 392 HA 0.02 0.18 0.88 -0.75 4.62 4.96 3h3qB1 TRP 392 HB2 -0.02 0.24 0.12 -0.04 3.23 3.53 3h3qB1 TRP 392 HB3 0.06 -0.06 -0.07 -0.04 3.23 3.12 3h3qB1 TRP 392 HD1 -0.03 -0.15 -0.13 -0.04 7.22 6.87 3h3qB1 TRP 392 HE1 -0.04 -0.01 -0.10 -0.04 10.20 10.01 3h3qB1 TRP 392 HE3 0.07 -0.03 -0.35 -0.04 7.59 7.25 3h3qB1 TRP 392 HZ2 -0.03 0.00 -0.11 -0.04 7.44 7.26 3h3qB1 TRP 392 HZ3 0.01 -0.04 -0.32 -0.04 7.13 6.74 3h3qB1 TRP 392 HH2 -0.03 0.00 -0.28 -0.04 7.19 6.84 3h3qB1 GLN 393 H 0.27 0.59 0.36 -0.55 8.47 9.14 3h3qB1 GLN 393 HA 0.16 0.17 0.89 -0.75 4.36 4.83 3h3qB1 GLN 393 HB2 0.05 0.02 -0.12 -0.04 2.15 2.06 3h3qB1 GLN 393 HB3 0.06 -0.06 0.07 -0.04 2.02 2.05 3h3qB1 GLN 393 HG2 0.04 0.12 -0.17 -0.04 2.40 2.36 3h3qB1 GLN 393 HG3 0.04 0.01 0.02 -0.04 2.39 2.42 3h3qB1 GLN 393 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 3h3qB1 GLN 393 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 3h3qB1 LEU 394 H 0.12 0.19 0.08 -0.55 8.37 8.21 3h3qB1 LEU 394 HA -0.31 0.10 0.70 -0.75 4.35 4.08 3h3qB1 LEU 394 HB2 -0.06 0.00 0.07 -0.04 1.64 1.61 3h3qB1 LEU 394 HB3 -0.04 -0.00 0.17 -0.04 1.64 1.73 3h3qB1 LEU 394 HG -0.16 -0.00 -0.20 -0.04 1.64 1.24 3h3qB1 LEU 394 HD13 -0.66 0.05 0.01 -0.04 0.93 0.29 3h3qB1 LEU 394 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.73 3h3qB1 VAL 395 H -0.07 0.55 0.49 -0.55 8.24 8.67 3h3qB1 VAL 395 HA -0.02 0.18 0.91 -0.75 4.13 4.45 3h3qB1 VAL 395 HB 0.00 -0.03 0.04 -0.04 2.12 2.09 3h3qB1 VAL 395 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 3h3qB1 VAL 395 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 3h3qB1 VAL 396 H -0.10 0.39 0.30 -0.55 8.24 8.28 3h3qB1 VAL 396 HA -0.04 0.18 0.84 -0.75 4.13 4.36 3h3qB1 VAL 396 HB -0.02 -0.09 0.07 -0.04 2.12 2.04 3h3qB1 VAL 396 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.75 3h3qB1 VAL 396 HG23 0.01 0.04 -0.12 -0.04 0.95 0.84 3h3qB1 GLU 397 H -0.05 0.30 0.19 -0.55 8.60 8.49 3h3qB1 GLU 397 HA -0.10 0.33 0.93 -0.75 4.29 4.69 3h3qB1 GLU 397 HB2 -0.10 -0.03 -0.04 -0.04 2.09 1.87 3h3qB1 GLU 397 HB3 -0.06 -0.05 0.05 -0.04 1.99 1.89 3h3qB1 GLU 397 HG2 -0.05 -0.07 -0.23 -0.04 2.34 1.95 3h3qB1 GLU 397 HG3 -0.08 0.22 0.04 -0.04 2.34 2.48 3h3qB1 GLU 398 H -0.09 0.68 0.18 -0.55 8.60 8.82 3h3qB1 GLU 398 HA -0.04 0.05 0.57 -0.75 4.29 4.12 3h3qB1 GLU 398 HB2 -0.04 0.11 0.06 -0.04 2.09 2.18 3h3qB1 GLU 398 HB3 -0.07 -0.03 -0.07 -0.04 1.99 1.78 3h3qB1 GLU 398 HG2 -0.05 -0.06 -0.19 -0.04 2.34 2.00 3h3qB1 GLU 398 HG3 -0.03 -0.03 -0.09 -0.04 2.34 2.15 3h3qB1 GLY 399 H -0.03 0.12 0.13 -0.55 8.43 8.11 3h3qB1 GLY 399 HA2 -0.01 0.04 0.37 -0.51 4.01 3.90 3h3qB1 GLY 399 HA3 -0.02 0.02 0.55 -0.51 4.01 4.06 3h3qB1 GLU 400 H 0.03 0.12 0.25 -0.55 8.60 8.45 3h3qB1 GLU 400 HA 0.01 0.11 0.59 -0.75 4.29 4.24 3h3qB1 GLU 400 HB2 0.30 -0.03 0.12 -0.04 2.09 2.44 3h3qB1 GLU 400 HB3 0.12 -0.02 0.22 -0.04 1.99 2.27 3h3qB1 GLU 400 HG2 0.09 -0.04 0.17 -0.04 2.34 2.51 3h3qB1 GLU 400 HG3 0.07 0.12 0.15 -0.04 2.34 2.64 3h3qB1 MET 401 H -0.20 0.44 -0.20 -0.55 8.47 7.96 3h3qB1 MET 401 HA -0.28 0.39 1.08 -0.75 4.52 4.96 3h3qB1 MET 401 HB2 -1.11 -0.08 0.05 -0.04 2.15 0.97 3h3qB1 MET 401 HB3 -0.34 0.09 0.16 -0.04 2.03 1.90 3h3qB1 MET 401 HG2 -0.16 -0.02 -0.42 -0.04 2.63 2.00 3h3qB1 MET 401 HG3 -0.22 0.05 -0.06 -0.04 2.56 2.28 3h3qB1 MET 401 HE3 -0.09 0.01 -0.09 -0.04 2.10 1.88 3h3qB1 LYS 402 H -0.07 0.58 0.43 -0.55 8.42 8.81 3h3qB1 LYS 402 HA -0.16 0.23 1.09 -0.75 4.32 4.72 3h3qB1 LYS 402 HB2 0.05 -0.05 0.16 -0.04 1.87 1.98 3h3qB1 LYS 402 HB3 -0.39 -0.02 0.03 -0.04 1.79 1.37 3h3qB1 LYS 402 HG2 -0.10 0.05 -0.09 -0.04 1.46 1.28 3h3qB1 LYS 402 HG3 -0.03 0.03 -0.35 -0.04 1.46 1.06 3h3qB1 LYS 402 HD2 0.07 -0.01 -0.06 -0.04 1.69 1.65 3h3qB1 LYS 402 HD3 0.08 -0.04 -0.04 -0.04 1.68 1.64 3h3qB1 LYS 402 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 3h3qB1 LYS 402 HE3 -0.02 0.04 -0.08 -0.04 2.99 2.89 3h3qB1 VAL 403 H -0.22 0.67 0.43 -0.55 8.24 8.57 3h3qB1 VAL 403 HA 0.06 0.23 1.21 -0.75 4.13 4.87 3h3qB1 VAL 403 HB -0.02 -0.07 0.17 -0.04 2.12 2.16 3h3qB1 VAL 403 HG13 0.08 0.01 -0.14 -0.04 0.97 0.88 3h3qB1 VAL 403 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.71 3h3qB1 TYR 404 H 0.29 0.74 0.47 -0.55 8.29 9.24 3h3qB1 TYR 404 HA 0.14 0.22 1.17 -0.75 4.56 5.34 3h3qB1 TYR 404 HB2 0.19 0.01 0.06 -0.04 3.06 3.27 3h3qB1 TYR 404 HB3 0.43 -0.01 -0.07 -0.04 2.98 3.30 3h3qB1 TYR 404 HD2 0.06 0.17 -0.25 -0.04 7.15 7.09 3h3qB1 TYR 404 HE2 -0.01 0.04 -0.13 -0.04 6.85 6.70 3h3qB1 ARG 405 H 0.32 0.51 0.46 -0.55 8.46 9.19 3h3qB1 ARG 405 HA 0.21 0.23 0.80 -0.75 4.34 4.83 3h3qB1 ARG 405 HB2 -0.06 0.14 0.11 -0.04 1.90 2.05 3h3qB1 ARG 405 HB3 0.06 0.02 -0.15 -0.04 1.80 1.69 3h3qB1 ARG 405 HG2 0.04 -0.02 -0.03 -0.04 1.67 1.62 3h3qB1 ARG 405 HG3 -0.04 -0.05 -0.28 -0.04 1.67 1.25 3h3qB1 ARG 405 HD2 -0.06 -0.02 -0.13 -0.04 3.22 2.98 3h3qB1 ARG 405 HD3 -0.01 0.03 -0.09 -0.04 3.22 3.12 3h3qB1 ARG 406 H -0.56 0.60 0.24 -0.55 8.46 8.19 3h3qB1 ARG 406 HA -0.51 0.23 0.96 -0.75 4.34 4.27 3h3qB1 ARG 406 HB2 -2.66 -0.04 -0.07 -0.04 1.90 -0.91 3h3qB1 ARG 406 HB3 -1.04 -0.03 0.13 -0.04 1.80 0.82 3h3qB1 ARG 406 HG2 -0.45 0.05 -0.21 -0.04 1.67 1.01 3h3qB1 ARG 406 HG3 -0.69 0.26 -0.00 -0.04 1.67 1.19 3h3qB1 ARG 406 HD2 -0.73 -0.03 -0.08 -0.04 3.22 2.35 3h3qB1 ARG 406 HD3 -0.36 -0.04 -0.09 -0.04 3.22 2.68 3h3qB1 GLU 407 H -0.21 0.22 0.13 -0.55 8.60 8.20 3h3qB1 GLU 407 HA -0.15 0.01 0.58 -0.75 4.29 3.97 3h3qB1 GLU 407 HB2 -0.11 0.04 0.18 -0.04 2.09 2.17 3h3qB1 GLU 407 HB3 -0.10 -0.03 0.02 -0.04 1.99 1.85 3h3qB1 GLU 407 HG2 -0.09 -0.01 -0.00 -0.04 2.34 2.19 3h3qB1 GLU 407 HG3 -0.09 0.03 -0.04 -0.04 2.34 2.19 3h3qB1 VAL 408 H -0.14 0.16 0.34 -0.55 8.24 8.05 3h3qB1 VAL 408 HA -0.11 0.19 0.81 -0.75 4.13 4.27 3h3qB1 VAL 408 HB -0.12 -0.06 0.03 -0.04 2.12 1.93 3h3qB1 VAL 408 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.68 3h3qB1 VAL 408 HG23 -0.18 0.05 -0.24 -0.04 0.95 0.53 3h3qB1 GLU 409 H -0.06 0.26 0.11 -0.55 8.60 8.35 3h3qB1 GLU 409 HA -0.06 0.41 0.78 -0.75 4.29 4.66 3h3qB1 GLU 409 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.01 3h3qB1 GLU 409 HB3 -0.04 -0.07 -0.25 -0.04 1.99 1.59 3h3qB1 GLU 409 HG2 -0.08 0.02 -0.30 -0.04 2.34 1.95 3h3qB1 GLU 409 HG3 -0.08 -0.05 -0.40 -0.04 2.34 1.77 3h3qB1 GLU 410 H -0.03 0.53 0.15 -0.55 8.60 8.70 3h3qB1 GLU 410 HA -0.02 0.12 0.88 -0.75 4.29 4.52 3h3qB1 GLU 410 HB2 -0.02 0.04 0.07 -0.04 2.09 2.15 3h3qB1 GLU 410 HB3 -0.01 0.02 0.00 -0.04 1.99 1.95 3h3qB1 GLU 410 HG2 -0.02 0.03 0.02 -0.04 2.34 2.32 3h3qB1 GLU 410 HG3 -0.04 -0.05 -0.30 -0.04 2.34 1.91 3h3qB1 ASN 411 H -0.00 0.18 0.11 -0.55 8.53 8.27 3h3qB1 ASN 411 HA 0.01 0.04 0.32 -0.75 4.76 4.38 3h3qB1 ASN 411 HB2 0.02 0.11 0.24 -0.04 2.88 3.21 3h3qB1 ASN 411 HB3 0.03 0.02 0.19 -0.04 2.79 2.98 3h3qB1 ASN 411 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 3h3qB1 ASN 411 HD22 0.01 0.01 0.08 -0.04 7.74 7.79 3h3qB1 GLY 412 H 0.01 0.08 -0.29 -0.55 8.43 7.68 3h3qB1 GLY 412 HA2 0.03 -0.02 0.24 -0.51 4.01 3.75 3h3qB1 GLY 412 HA3 0.07 0.14 0.47 -0.51 4.01 4.18 3h3qB1 ILE 413 H 0.00 0.36 -0.63 -0.55 8.25 7.44 3h3qB1 ILE 413 HA -0.07 0.10 0.62 -0.75 4.18 4.08 3h3qB1 ILE 413 HB -0.01 0.13 0.11 -0.04 1.89 2.08 3h3qB1 ILE 413 HG12 0.04 0.14 -0.07 -0.04 1.49 1.57 3h3qB1 ILE 413 HG13 0.04 -0.03 -0.00 -0.04 1.21 1.18 3h3qB1 ILE 413 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.74 3h3qB1 ILE 413 HD13 0.07 0.02 -0.08 -0.04 0.88 0.85 3h3qB1 VAL 414 H -0.15 0.16 0.19 -0.55 8.24 7.89 3h3qB1 VAL 414 HA -0.10 0.11 0.82 -0.75 4.13 4.21 3h3qB1 VAL 414 HB -0.20 0.02 0.22 -0.04 2.12 2.11 3h3qB1 VAL 414 HG13 -0.14 0.00 -0.08 -0.04 0.97 0.71 3h3qB1 VAL 414 HG23 -0.16 -0.01 0.09 -0.04 0.95 0.82 3h3qB1 LEU 415 H -0.09 0.64 0.46 -0.55 8.37 8.84 3h3qB1 LEU 415 HA -0.06 0.34 1.01 -0.75 4.35 4.89 3h3qB1 LEU 415 HB2 -0.06 -0.04 -0.02 -0.04 1.64 1.48 3h3qB1 LEU 415 HB3 -0.04 -0.01 0.06 -0.04 1.64 1.61 3h3qB1 LEU 415 HG -0.05 0.05 -0.30 -0.04 1.64 1.31 3h3qB1 LEU 415 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 3h3qB1 LEU 415 HD23 -0.02 0.06 -0.15 -0.04 0.89 0.74 3h3qB1 ASP 416 H -0.10 -0.02 0.16 -0.55 8.40 7.89 3h3qB1 ASP 416 HA -0.16 0.16 0.54 -0.75 4.63 4.41 3h3qB1 ASP 416 HB2 -0.08 -0.02 0.10 -0.04 2.71 2.67 3h3qB1 ASP 416 HB3 -0.11 0.08 0.00 -0.04 2.70 2.63 3h3qB1 PRO 417 HA -0.01 0.15 0.82 -0.51 4.44 4.89 3h3qB1 PRO 417 HB2 -0.42 -0.09 0.08 -0.04 2.28 1.80 3h3qB1 PRO 417 HB3 0.10 0.04 0.09 -0.04 2.02 2.21 3h3qB1 PRO 417 HG2 -0.20 -0.01 0.05 -0.04 2.03 1.82 3h3qB1 PRO 417 HG3 -0.07 0.04 0.08 -0.04 2.03 2.04 3h3qB1 PRO 417 HD2 -0.25 0.20 0.20 -0.04 3.68 3.78 3h3qB1 PRO 417 HD3 -0.12 0.09 -0.17 -0.04 3.65 3.41 3h3qB1 LEU 418 H 0.04 0.63 0.51 -0.55 8.37 9.00 3h3qB1 LEU 418 HA 0.22 0.24 1.10 -0.75 4.35 5.16 3h3qB1 LEU 418 HB2 -0.10 0.05 0.05 -0.04 1.64 1.60 3h3qB1 LEU 418 HB3 -0.23 -0.05 0.25 -0.04 1.64 1.56 3h3qB1 LEU 418 HG 0.05 0.18 0.10 -0.04 1.64 1.92 3h3qB1 LEU 418 HD13 -0.23 -0.02 -0.07 -0.04 0.93 0.56 3h3qB1 LEU 418 HD23 -0.17 -0.03 -0.21 -0.04 0.89 0.43 3h3qB1 LYS 419 H 0.39 0.53 0.29 -0.55 8.42 9.07 3h3qB1 LYS 419 HA 0.06 0.27 1.05 -0.75 4.32 4.96 3h3qB1 LYS 419 HB2 -0.18 -0.00 -0.02 -0.04 1.87 1.63 3h3qB1 LYS 419 HB3 -0.25 -0.10 0.08 -0.04 1.79 1.47 3h3qB1 LYS 419 HG2 -0.11 -0.08 -0.27 -0.04 1.46 0.96 3h3qB1 LYS 419 HG3 -0.07 0.09 0.03 -0.04 1.46 1.46 3h3qB1 LYS 419 HD2 -0.27 0.08 -0.01 -0.04 1.69 1.44 3h3qB1 LYS 419 HD3 -0.67 -0.12 -0.07 -0.04 1.68 0.78 3h3qB1 LYS 419 HE2 -0.34 -0.23 -0.05 -0.04 2.99 2.32 3h3qB1 LYS 419 HE3 -0.15 -0.02 -0.05 -0.04 2.99 2.73 3h3qB1 ALA 420 H 0.16 0.92 0.47 -0.55 8.40 9.41 3h3qB1 ALA 420 HA 0.17 0.31 1.23 -0.75 4.34 5.30 3h3qB1 ALA 420 HB3 0.15 -0.02 0.08 -0.04 1.41 1.57 3h3qB1 THR 421 H 0.11 0.55 0.46 -0.55 8.28 8.84 3h3qB1 THR 421 HA 0.08 0.36 1.09 -0.75 4.39 5.17 3h3qB1 THR 421 HB 0.06 0.05 0.18 -0.04 4.32 4.56 3h3qB1 THR 421 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 3h3qB1 HIS 422 H 0.11 0.66 0.47 -0.55 8.41 9.11 3h3qB1 HIS 422 HA -0.01 0.32 0.73 -0.75 4.63 4.92 3h3qB1 HIS 422 HB2 -0.03 -0.01 -0.27 -0.04 3.26 2.91 3h3qB1 HIS 422 HB3 -0.03 -0.04 -0.06 -0.04 3.20 3.02 3h3qB1 HIS 422 HD2 -0.10 0.02 -0.14 -0.04 6.97 6.71 3h3qB1 HIS 422 HE1 -0.04 -0.05 0.04 -0.04 7.75 7.65 3h3qB1 ALA 423 H 0.46 0.25 0.10 -0.55 8.40 8.66 3h3qB1 ALA 423 HA -0.02 0.31 0.86 -0.75 4.34 4.73 3h3qB1 ALA 423 HB3 0.04 0.00 0.04 -0.04 1.41 1.45 3h3qB1 VAL 424 H -0.12 0.72 0.28 -0.55 8.24 8.57 3h3qB1 VAL 424 HA -0.21 0.15 0.99 -0.75 4.13 4.31 3h3qB1 VAL 424 HB -0.19 -0.06 0.08 -0.04 2.12 1.92 3h3qB1 VAL 424 HG13 -0.21 0.05 -0.13 -0.04 0.97 0.64 3h3qB1 VAL 424 HG23 -0.51 -0.00 -0.17 -0.04 0.95 0.23 3h3qB1 LYS 425 H -0.09 0.16 0.19 -0.55 8.42 8.12 3h3qB1 LYS 425 HA -0.05 0.07 0.54 -0.75 4.32 4.12 3h3qB1 LYS 425 HB2 -0.05 -0.03 0.13 -0.04 1.87 1.87 3h3qB1 LYS 425 HB3 -0.04 0.11 0.09 -0.04 1.79 1.91 3h3qB1 LYS 425 HG2 -0.02 0.06 0.04 -0.04 1.46 1.49 3h3qB1 LYS 425 HG3 -0.03 -0.07 0.05 -0.04 1.46 1.37 3h3qB1 LYS 425 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.66 3h3qB1 LYS 425 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 3h3qB1 LYS 425 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 3h3qB1 LYS 425 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 3h3qB1 GLY 426 H -0.05 0.60 0.29 -0.55 8.43 8.73 3h3qB1 GLY 426 HA2 -0.05 0.30 0.49 -0.51 4.01 4.23 3h3qB1 GLY 426 HA3 -0.07 0.04 0.31 -0.51 4.01 3.77 3h3qB1 VAL 427 H -0.08 0.22 -0.22 -0.55 8.24 7.60 3h3qB1 VAL 427 HA -0.13 0.16 0.72 -0.75 4.13 4.13 3h3qB1 VAL 427 HB -0.14 -0.07 -0.06 -0.04 2.12 1.82 3h3qB1 VAL 427 HG13 -0.18 0.04 -0.38 -0.04 0.97 0.41 3h3qB1 VAL 427 HG23 -0.13 0.01 -0.29 -0.04 0.95 0.50 3h3qB1 THR 428 H -0.13 0.14 0.08 -0.55 8.28 7.82 3h3qB1 THR 428 HA -0.02 0.27 0.82 -0.75 4.39 4.71 3h3qB1 THR 428 HB 0.01 -0.12 0.15 -0.04 4.32 4.32 3h3qB1 THR 428 HG23 -0.31 0.03 -0.20 -0.04 1.22 0.71 3h3qB1 GLY 429 H 0.08 0.20 0.05 -0.55 8.43 8.21 3h3qB1 GLY 429 HA2 0.06 0.12 0.36 -0.51 4.01 4.05 3h3qB1 GLY 429 HA3 0.16 0.15 0.13 -0.51 4.01 3.94 3h3qB1 HIS 430 H -0.06 0.05 -0.19 -0.55 8.41 7.66 3h3qB1 HIS 430 HA -1.54 0.10 0.28 -0.75 4.63 2.72 3h3qB1 HIS 430 HB2 -0.61 -0.06 0.01 -0.04 3.26 2.56 3h3qB1 HIS 430 HB3 -0.36 0.15 0.00 -0.04 3.20 2.94 3h3qB1 HIS 430 HD2 -1.44 -0.08 0.03 -0.04 6.97 5.43 3h3qB1 HIS 430 HE1 -0.01 0.01 -0.09 -0.04 7.75 7.61 3h3qB1 GLU 431 H -0.17 0.03 -0.22 -0.55 8.60 7.70 3h3qB1 GLU 431 HA -0.16 0.10 0.46 -0.75 4.29 3.94 3h3qB1 GLU 431 HB2 -0.09 -0.04 0.09 -0.04 2.09 2.01 3h3qB1 GLU 431 HB3 0.03 0.09 -0.04 -0.04 1.99 2.03 3h3qB1 GLU 431 HG2 -0.13 0.08 0.05 -0.04 2.34 2.29 3h3qB1 GLU 431 HG3 -0.23 0.10 0.12 -0.04 2.34 2.29 3h3qB1 VAL 432 H -0.01 0.44 -0.28 -0.55 8.24 7.84 3h3qB1 VAL 432 HA 0.11 0.07 0.34 -0.75 4.13 3.90 3h3qB1 VAL 432 HB 0.06 0.01 0.03 -0.04 2.12 2.18 3h3qB1 VAL 432 HG13 0.19 0.00 -0.25 -0.04 0.97 0.87 3h3qB1 VAL 432 HG23 -0.08 0.03 -0.15 -0.04 0.95 0.71 3h3qB1 CYS 433 H 0.09 0.57 -0.15 -0.55 8.50 8.46 3h3qB1 CYS 433 HA 0.31 0.05 0.39 -0.75 4.58 4.57 3h3qB1 CYS 433 HB2 0.13 0.07 0.03 -0.04 2.97 3.16 3h3qB1 CYS 433 HB3 0.28 -0.02 -0.14 -0.04 2.97 3.05 3h3qB1 ASN 434 H 0.01 0.50 -0.29 -0.55 8.53 8.20 3h3qB1 ASN 434 HA 0.17 -0.02 0.30 -0.75 4.76 4.45 3h3qB1 ASN 434 HB2 -0.12 0.10 0.18 -0.04 2.88 3.00 3h3qB1 ASN 434 HB3 -0.18 -0.02 -0.16 -0.04 2.79 2.39 3h3qB1 ASN 434 HD21 -0.32 -0.04 -0.06 -0.04 7.03 6.57 3h3qB1 ASN 434 HD22 -0.30 0.00 -0.06 -0.04 7.74 7.34 3h3qB1 TYR 435 H 0.35 0.47 -0.32 -0.55 8.29 8.24 3h3qB1 TYR 435 HA 0.29 0.02 0.47 -0.75 4.56 4.58 3h3qB1 TYR 435 HB2 0.15 0.10 0.07 -0.04 3.06 3.35 3h3qB1 TYR 435 HB3 0.28 -0.01 -0.13 -0.04 2.98 3.08 3h3qB1 TYR 435 HD2 0.20 0.16 -0.03 -0.04 7.15 7.44 3h3qB1 TYR 435 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 3h3qB1 PHE 436 H 0.64 0.53 -0.15 -0.55 8.34 8.81 3h3qB1 PHE 436 HA -0.10 0.04 0.47 -0.75 4.62 4.27 3h3qB1 PHE 436 HB2 -0.12 0.04 0.04 -0.04 3.15 3.06 3h3qB1 PHE 436 HB3 0.17 0.07 0.07 -0.04 3.06 3.33 3h3qB1 PHE 436 HD2 -0.49 0.00 -0.09 -0.04 7.28 6.66 3h3qB1 PHE 436 HE2 0.08 -0.02 -0.14 -0.04 7.38 7.26 3h3qB1 PHE 436 HZ 0.19 -0.02 -0.14 -0.04 7.32 7.31 3h3qB1 TRP 437 H 0.49 0.38 -0.40 -0.55 7.97 7.89 3h3qB1 TRP 437 HA -0.02 0.02 0.20 -0.75 4.62 4.07 3h3qB1 TRP 437 HB2 0.18 -0.00 -0.06 -0.04 3.23 3.31 3h3qB1 TRP 437 HB3 0.12 0.08 -0.01 -0.04 3.23 3.38 3h3qB1 TRP 437 HD1 0.09 -0.03 -0.26 -0.04 7.22 6.98 3h3qB1 TRP 437 HE1 0.04 0.28 -0.34 -0.04 10.20 10.13 3h3qB1 TRP 437 HE3 0.06 0.08 -0.13 -0.04 7.59 7.56 3h3qB1 TRP 437 HZ2 0.03 -0.11 -0.46 -0.04 7.44 6.86 3h3qB1 TRP 437 HZ3 0.05 -0.01 -0.01 -0.04 7.13 7.11 3h3qB1 TRP 437 HH2 0.05 0.15 -0.00 -0.04 7.19 7.35 3h3qB1 ASN 438 H 0.28 0.32 -0.28 -0.55 8.53 8.31 3h3qB1 ASN 438 HA -0.20 -0.04 0.26 -0.75 4.76 4.02 3h3qB1 ASN 438 HB2 0.21 0.14 0.14 -0.04 2.88 3.34 3h3qB1 ASN 438 HB3 0.13 0.06 0.21 -0.04 2.79 3.15 3h3qB1 ASN 438 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 3h3qB1 ASN 438 HD22 -0.05 0.08 -0.04 -0.04 7.74 7.69 3h3qB1 VAL 439 H -0.39 0.18 0.22 -0.55 8.24 7.69 3h3qB1 VAL 439 HA -0.21 0.13 0.34 -0.75 4.13 3.63 3h3qB1 VAL 439 HB 0.14 -0.01 0.04 -0.04 2.12 2.24 3h3qB1 VAL 439 HG13 -0.37 0.04 0.00 -0.04 0.97 0.60 3h3qB1 VAL 439 HG23 -0.15 -0.00 0.02 -0.04 0.95 0.77 3h3qB1 ASP 440 H -0.02 0.08 -0.35 -0.55 8.40 7.57 3h3qB1 ASP 440 HA 0.05 0.08 0.29 -0.75 4.63 4.30 3h3qB1 ASP 440 HB2 0.05 0.04 -0.05 -0.04 2.71 2.71 3h3qB1 ASP 440 HB3 0.04 0.03 0.08 -0.04 2.70 2.81 3h3qB1 VAL 441 H 0.11 0.37 -0.38 -0.55 8.24 7.79 3h3qB1 VAL 441 HA 0.15 0.20 0.91 -0.75 4.13 4.63 3h3qB1 VAL 441 HB 0.50 -0.02 0.07 -0.04 2.12 2.64 3h3qB1 VAL 441 HG13 0.28 -0.01 -0.14 -0.04 0.97 1.05 3h3qB1 VAL 441 HG23 0.47 0.02 -0.05 -0.04 0.95 1.35 3h3qB1 ARG 442 H -0.01 0.27 -0.17 -0.55 8.46 8.00 3h3qB1 ARG 442 HA -0.57 0.10 0.28 -0.75 4.34 3.41 3h3qB1 ARG 442 HB2 -0.39 0.05 0.08 -0.04 1.90 1.60 3h3qB1 ARG 442 HB3 -0.26 0.00 -0.00 -0.04 1.80 1.50 3h3qB1 ARG 442 HG2 -0.97 -0.03 -0.12 -0.04 1.67 0.52 3h3qB1 ARG 442 HG3 -0.79 -0.06 -0.16 -0.04 1.67 0.62 3h3qB1 ARG 442 HD2 -0.83 -0.06 -0.06 -0.04 3.22 2.23 3h3qB1 ARG 442 HD3 -0.39 0.10 -0.05 -0.04 3.22 2.84 3h3qB1 ASN 443 H -0.08 0.14 -0.41 -0.55 8.53 7.63 3h3qB1 ASN 443 HA -0.21 0.13 0.34 -0.75 4.76 4.27 3h3qB1 ASN 443 HB2 -0.01 0.01 -0.02 -0.04 2.88 2.81 3h3qB1 ASN 443 HB3 -0.04 0.04 -0.01 -0.04 2.79 2.74 3h3qB1 ASN 443 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 3h3qB1 ASN 443 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.68 3h3qB1 ASP 444 H -0.12 0.41 -0.33 -0.55 8.40 7.81 3h3qB1 ASP 444 HA -0.02 0.07 0.49 -0.75 4.63 4.42 3h3qB1 ASP 444 HB2 -0.10 0.19 0.11 -0.04 2.71 2.87 3h3qB1 ASP 444 HB3 -0.01 -0.03 0.02 -0.04 2.70 2.64 3h3qB1 TRP 445 H -0.46 0.20 -0.23 -0.55 7.97 6.93 3h3qB1 TRP 445 HA -0.10 0.26 1.05 -0.75 4.62 5.08 3h3qB1 TRP 445 HB2 0.08 -0.08 -0.12 -0.04 3.23 3.07 3h3qB1 TRP 445 HB3 -0.52 -0.00 -0.19 -0.04 3.23 2.48 3h3qB1 TRP 445 HD1 -0.33 0.01 -0.14 -0.04 7.22 6.71 3h3qB1 TRP 445 HE1 0.20 0.15 -0.17 -0.04 10.20 10.34 3h3qB1 TRP 445 HE3 0.33 -0.03 -0.37 -0.04 7.59 7.47 3h3qB1 TRP 445 HZ2 -0.19 0.20 -0.01 -0.04 7.44 7.40 3h3qB1 TRP 445 HZ3 0.18 -0.07 -0.10 -0.04 7.13 7.10 3h3qB1 TRP 445 HH2 -0.13 -0.03 -0.07 -0.04 7.19 6.91 3h3qB1 GLU 446 H -0.87 0.56 0.17 -0.55 8.60 7.91 3h3qB1 GLU 446 HA -0.06 -0.00 0.50 -0.75 4.29 3.98 3h3qB1 GLU 446 HB2 -1.49 -0.00 0.05 -0.04 2.09 0.60 3h3qB1 GLU 446 HB3 -0.84 0.21 0.09 -0.04 1.99 1.41 3h3qB1 GLU 446 HG2 -0.43 0.02 -0.14 -0.04 2.34 1.75 3h3qB1 GLU 446 HG3 -0.25 -0.12 -0.31 -0.04 2.34 1.62 3h3qB1 THR 447 H 0.02 0.04 0.18 -0.55 8.28 7.97 3h3qB1 THR 447 HA -0.03 0.32 0.93 -0.75 4.39 4.86 3h3qB1 THR 447 HB 0.03 -0.01 0.08 -0.04 4.32 4.38 3h3qB1 THR 447 HG23 0.07 0.06 -0.17 -0.04 1.22 1.15 3h3qB1 THR 448 H -0.03 0.03 0.01 -0.55 8.28 7.74 3h3qB1 THR 448 HA 0.02 0.26 0.74 -0.75 4.39 4.66 3h3qB1 THR 448 HB 0.12 0.03 0.14 -0.04 4.32 4.58 3h3qB1 THR 448 HG23 0.00 0.00 -0.07 -0.04 1.22 1.12 3h3qB1 ILE 449 H -0.09 0.19 -0.42 -0.55 8.25 7.39 3h3qB1 ILE 449 HA -0.29 0.19 0.72 -0.75 4.18 4.06 3h3qB1 ILE 449 HB -0.15 0.06 -0.11 -0.04 1.89 1.65 3h3qB1 ILE 449 HG12 -0.24 -0.15 -0.22 -0.04 1.49 0.84 3h3qB1 ILE 449 HG13 -0.33 0.02 -0.17 -0.04 1.21 0.69 3h3qB1 ILE 449 HG23 -0.03 0.04 -0.40 -0.04 0.93 0.49 3h3qB1 ILE 449 HD13 -0.54 0.04 -0.19 -0.04 0.88 0.14 3h3qB1 GLU 450 H -0.13 0.60 0.20 -0.55 8.60 8.72 3h3qB1 GLU 450 HA -0.05 0.17 0.77 -0.75 4.29 4.43 3h3qB1 GLU 450 HB2 -0.04 -0.02 -0.12 -0.04 2.09 1.87 3h3qB1 GLU 450 HB3 -0.06 -0.01 -0.19 -0.04 1.99 1.69 3h3qB1 GLU 450 HG2 -0.03 -0.01 -0.30 -0.04 2.34 1.96 3h3qB1 GLU 450 HG3 -0.03 0.01 -0.06 -0.04 2.34 2.21 3h3qB1 ASN 451 H -0.07 0.24 0.24 -0.55 8.53 8.40 3h3qB1 ASN 451 HA -0.05 0.16 0.47 -0.75 4.76 4.59 3h3qB1 ASN 451 HB2 -0.05 0.09 0.09 -0.04 2.88 2.96 3h3qB1 ASN 451 HB3 -0.02 -0.07 -0.22 -0.04 2.79 2.44 3h3qB1 ASN 451 HD21 0.01 -0.03 -0.13 -0.04 7.03 6.84 3h3qB1 ASN 451 HD22 -0.07 0.03 -0.02 -0.04 7.74 7.65 3h3qB1 PHE 452 H -0.23 0.35 0.21 -0.55 8.34 8.11 3h3qB1 PHE 452 HA -0.07 0.16 0.60 -0.75 4.62 4.56 3h3qB1 PHE 452 HB2 -0.19 0.11 0.15 -0.04 3.15 3.19 3h3qB1 PHE 452 HB3 -0.19 -0.00 -0.10 -0.04 3.06 2.73 3h3qB1 PHE 452 HD2 -0.17 -0.01 -0.26 -0.04 7.28 6.80 3h3qB1 PHE 452 HE2 -0.16 -0.05 -0.10 -0.04 7.38 7.02 3h3qB1 PHE 452 HZ -0.13 0.18 0.00 -0.04 7.32 7.32 3h3qB1 HIS 453 H -0.02 0.54 0.34 -0.55 8.41 8.72 3h3qB1 HIS 453 HA -0.28 0.09 0.34 -0.75 4.63 4.03 3h3qB1 HIS 453 HB2 -0.12 0.03 0.10 -0.04 3.26 3.22 3h3qB1 HIS 453 HB3 -0.17 0.09 0.03 -0.04 3.20 3.10 3h3qB1 HIS 453 HD2 0.09 -0.03 -0.18 -0.04 6.97 6.81 3h3qB1 HIS 453 HE1 -0.11 0.02 -0.10 -0.04 7.75 7.51 3h3qB1 VAL 454 H 0.02 0.15 0.11 -0.55 8.24 7.96 3h3qB1 VAL 454 HA -0.15 0.12 0.79 -0.75 4.13 4.14 3h3qB1 VAL 454 HB -0.03 0.00 0.13 -0.04 2.12 2.18 3h3qB1 VAL 454 HG13 -0.09 0.00 -0.22 -0.04 0.97 0.62 3h3qB1 VAL 454 HG23 -0.07 0.00 0.00 -0.04 0.95 0.84 3h3qB1 VAL 455 H -0.25 0.55 0.44 -0.55 8.24 8.43 3h3qB1 VAL 455 HA -0.06 0.10 0.57 -0.75 4.13 3.98 3h3qB1 VAL 455 HB -0.35 -0.00 0.01 -0.04 2.12 1.74 3h3qB1 VAL 455 HG13 -0.64 -0.02 -0.14 -0.04 0.97 0.13 3h3qB1 VAL 455 HG23 -0.27 -0.00 -0.08 -0.04 0.95 0.56 3h3qB1 GLU 456 H -0.14 0.32 0.12 -0.55 8.60 8.36 3h3qB1 GLU 456 HA -0.02 0.14 0.73 -0.75 4.29 4.38 3h3qB1 GLU 456 HB2 -0.05 0.10 -0.37 -0.04 2.09 1.72 3h3qB1 GLU 456 HB3 -0.04 -0.10 -0.09 -0.04 1.99 1.72 3h3qB1 GLU 456 HG2 0.05 0.04 -0.39 -0.04 2.34 1.99 3h3qB1 GLU 456 HG3 0.07 0.06 0.04 -0.04 2.34 2.46 3h3qB1 THR 457 H 0.01 0.24 0.15 -0.55 8.28 8.13 3h3qB1 THR 457 HA 0.01 0.13 1.00 -0.75 4.39 4.77 3h3qB1 THR 457 HB 0.03 0.01 0.16 -0.04 4.32 4.48 3h3qB1 THR 457 HG23 0.08 0.01 -0.09 -0.04 1.22 1.17 3h3qB1 LEU 458 H 0.00 0.56 0.35 -0.55 8.37 8.73 3h3qB1 LEU 458 HA 0.02 0.09 0.64 -0.75 4.35 4.35 3h3qB1 LEU 458 HB2 -0.22 0.09 0.01 -0.04 1.64 1.49 3h3qB1 LEU 458 HB3 -0.64 -0.07 0.00 -0.04 1.64 0.88 3h3qB1 LEU 458 HG -0.05 -0.01 -0.21 -0.04 1.64 1.32 3h3qB1 LEU 458 HD13 -0.17 -0.01 -0.20 -0.04 0.93 0.52 3h3qB1 LEU 458 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.87 3h3qB1 ALA 459 H 0.09 0.47 0.30 -0.55 8.40 8.71 3h3qB1 ALA 459 HA 0.12 0.16 0.58 -0.75 4.34 4.45 3h3qB1 ALA 459 HB3 0.20 0.04 -0.02 -0.04 1.41 1.59 3h3qB1 ASP 460 H 0.11 0.20 0.17 -0.55 8.40 8.33 3h3qB1 ASP 460 HA 0.15 0.09 0.41 -0.75 4.63 4.53 3h3qB1 ASP 460 HB2 0.07 -0.01 0.12 -0.04 2.71 2.84 3h3qB1 ASP 460 HB3 0.09 0.05 0.07 -0.04 2.70 2.87 3h3qB1 ASN 461 H 0.10 -0.03 -0.41 -0.55 8.53 7.64 3h3qB1 ASN 461 HA -0.38 0.27 1.00 -0.75 4.76 4.89 3h3qB1 ASN 461 HB2 -0.26 0.15 0.31 -0.04 2.88 3.03 3h3qB1 ASN 461 HB3 -0.10 -0.02 0.00 -0.04 2.79 2.63 3h3qB1 ASN 461 HD21 0.04 -0.05 -0.03 -0.04 7.03 6.94 3h3qB1 ASN 461 HD22 -0.04 0.32 0.12 -0.04 7.74 8.10 3h3qB1 ALA 462 H 0.26 0.45 -0.09 -0.55 8.40 8.48 3h3qB1 ALA 462 HA 0.35 0.45 1.20 -0.75 4.34 5.59 3h3qB1 ALA 462 HB3 0.08 -0.03 -0.10 -0.04 1.41 1.33 3h3qB1 ILE 463 H 0.16 0.71 0.46 -0.55 8.25 9.03 3h3qB1 ILE 463 HA -0.03 0.06 1.16 -0.75 4.18 4.62 3h3qB1 ILE 463 HB -0.15 0.02 0.12 -0.04 1.89 1.84 3h3qB1 ILE 463 HG12 -0.03 0.10 0.10 -0.04 1.49 1.62 3h3qB1 ILE 463 HG13 -0.22 -0.06 -0.04 -0.04 1.21 0.85 3h3qB1 ILE 463 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 3h3qB1 ILE 463 HD13 -0.61 0.02 -0.03 -0.04 0.88 0.22 3h3qB1 ILE 464 H -0.14 0.76 0.44 -0.55 8.25 8.77 3h3qB1 ILE 464 HA -0.30 0.31 1.17 -0.75 4.18 4.61 3h3qB1 ILE 464 HB -0.19 -0.09 0.14 -0.04 1.89 1.71 3h3qB1 ILE 464 HG12 -0.29 0.04 -0.05 -0.04 1.49 1.15 3h3qB1 ILE 464 HG13 -0.14 -0.08 -0.22 -0.04 1.21 0.74 3h3qB1 ILE 464 HG23 -0.21 0.00 -0.28 -0.04 0.93 0.41 3h3qB1 ILE 464 HD13 0.10 0.00 -0.09 -0.04 0.88 0.85 3h3qB1 ILE 465 H -0.61 0.82 0.36 -0.55 8.25 8.28 3h3qB1 ILE 465 HA -0.33 0.12 1.13 -0.75 4.18 4.35 3h3qB1 ILE 465 HB -1.33 0.01 0.05 -0.04 1.89 0.58 3h3qB1 ILE 465 HG12 -0.28 -0.02 -0.17 -0.04 1.49 0.98 3h3qB1 ILE 465 HG13 -0.42 -0.10 -0.31 -0.04 1.21 0.34 3h3qB1 ILE 465 HG23 -0.29 0.00 -0.26 -0.04 0.93 0.35 3h3qB1 ILE 465 HD13 -0.40 0.02 -0.10 -0.04 0.88 0.36 3h3qB1 TYR 466 H -0.32 0.51 0.39 -0.55 8.29 8.32 3h3qB1 TYR 466 HA -0.17 0.31 1.16 -0.75 4.56 5.10 3h3qB1 TYR 466 HB2 -0.25 -0.02 0.06 -0.04 3.06 2.81 3h3qB1 TYR 466 HB3 -0.62 -0.03 0.14 -0.04 2.98 2.42 3h3qB1 TYR 466 HD2 -0.00 -0.04 -0.14 -0.04 7.15 6.93 3h3qB1 TYR 466 HE2 0.03 -0.02 -0.16 -0.04 6.85 6.66 3h3qB1 GLN 467 H -0.60 0.69 0.39 -0.55 8.47 8.41 3h3qB1 GLN 467 HA -0.26 0.11 0.64 -0.75 4.36 4.10 3h3qB1 GLN 467 HB2 -0.17 0.14 0.20 -0.04 2.15 2.29 3h3qB1 GLN 467 HB3 -0.09 -0.02 -0.20 -0.04 2.02 1.67 3h3qB1 GLN 467 HG2 0.00 -0.02 -0.09 -0.04 2.40 2.25 3h3qB1 GLN 467 HG3 -0.38 0.02 -0.27 -0.04 2.39 1.72 3h3qB1 GLN 467 HE21 -0.09 0.00 -0.17 -0.04 6.97 6.67 3h3qB1 GLN 467 HE22 0.10 0.00 -0.20 -0.04 7.69 7.54 3h3qB1 THR 468 H -0.18 0.59 0.36 -0.55 8.28 8.51 3h3qB1 THR 468 HA -0.15 0.22 1.15 -0.75 4.39 4.85 3h3qB1 THR 468 HB -0.03 0.09 0.03 -0.04 4.32 4.37 3h3qB1 THR 468 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 3h3qB1 HIS 469 H 0.02 0.61 0.34 -0.55 8.41 8.84 3h3qB1 HIS 469 HA -0.07 0.12 1.15 -0.75 4.63 5.07 3h3qB1 HIS 469 HB2 -0.08 -0.04 0.19 -0.04 3.26 3.28 3h3qB1 HIS 469 HB3 -0.08 0.19 0.15 -0.04 3.20 3.42 3h3qB1 HIS 469 HD2 -0.08 0.01 -0.27 -0.04 6.97 6.59 3h3qB1 HIS 469 HE1 -0.14 -0.06 -0.18 -0.04 7.75 7.33 3h3qB1 LYS 470 H 0.00 0.34 -0.09 -0.55 8.42 8.11 3h3qB1 LYS 470 HA -0.04 -0.01 0.49 -0.75 4.32 4.01 3h3qB1 LYS 470 HB2 -0.00 -0.00 -0.09 -0.04 1.87 1.74 3h3qB1 LYS 470 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.75 3h3qB1 LYS 470 HG2 -0.03 -0.04 -0.11 -0.04 1.46 1.25 3h3qB1 LYS 470 HG3 -0.03 -0.08 -0.59 -0.04 1.46 0.72 3h3qB1 LYS 470 HD2 -0.01 0.12 0.04 -0.04 1.69 1.80 3h3qB1 LYS 470 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 3h3qB1 LYS 470 HE2 -0.04 0.17 -0.19 -0.04 2.99 2.89 3h3qB1 LYS 470 HE3 -0.02 0.05 0.01 -0.04 2.99 2.98 3h3qB1 ARG 471 H -0.07 0.08 0.14 -0.55 8.46 8.06 3h3qB1 ARG 471 HA -0.24 0.06 0.65 -0.75 4.34 4.05 3h3qB1 ARG 471 HB2 -0.11 -0.06 0.16 -0.04 1.90 1.85 3h3qB1 ARG 471 HB3 -0.25 0.21 0.14 -0.04 1.80 1.85 3h3qB1 ARG 471 HG2 -0.18 0.13 -0.00 -0.04 1.67 1.58 3h3qB1 ARG 471 HG3 -0.12 -0.04 0.07 -0.04 1.67 1.54 3h3qB1 ARG 471 HD2 -0.06 -0.04 0.09 -0.04 3.22 3.16 3h3qB1 ARG 471 HD3 -0.08 0.00 0.07 -0.04 3.22 3.17 3h3qB1 VAL 472 H -0.18 0.12 0.16 -0.55 8.24 7.79 3h3qB1 VAL 472 HA 0.04 0.23 0.92 -0.75 4.13 4.56 3h3qB1 VAL 472 HB 0.13 -0.03 0.10 -0.04 2.12 2.29 3h3qB1 VAL 472 HG13 0.03 0.02 -0.17 -0.04 0.97 0.81 3h3qB1 VAL 472 HG23 0.24 0.01 -0.05 -0.04 0.95 1.11 3h3qB1 TRP 473 H -0.24 0.13 0.07 -0.55 7.97 7.39 3h3qB1 TRP 473 HA -0.00 0.15 0.05 -0.75 4.62 4.07 3h3qB1 TRP 473 HB2 -0.01 -0.00 0.11 -0.04 3.23 3.29 3h3qB1 TRP 473 HB3 -0.02 0.08 0.09 -0.04 3.23 3.33 3h3qB1 TRP 473 HD1 0.00 0.06 -0.20 -0.04 7.22 7.04 3h3qB1 TRP 473 HE1 -0.00 0.03 -0.10 -0.04 10.20 10.09 3h3qB1 TRP 473 HE3 -0.04 -0.03 -0.27 -0.04 7.59 7.21 3h3qB1 TRP 473 HZ2 -0.02 0.08 -0.13 -0.04 7.44 7.33 3h3qB1 TRP 473 HZ3 -0.07 0.00 -0.06 -0.04 7.13 6.96 3h3qB1 TRP 473 HH2 -0.04 0.04 -0.04 -0.04 7.19 7.10 3h3qB1 PRO 474 HA -0.05 0.13 0.57 -0.51 4.44 4.58 3h3qB1 PRO 474 HB2 0.09 0.00 0.21 -0.04 2.28 2.54 3h3qB1 PRO 474 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 3h3qB1 PRO 474 HG2 0.11 0.01 0.09 -0.04 2.03 2.20 3h3qB1 PRO 474 HG3 0.09 0.06 0.02 -0.04 2.03 2.15 3h3qB1 PRO 474 HD2 0.32 0.07 0.13 -0.04 3.68 4.16 3h3qB1 PRO 474 HD3 0.24 0.13 0.13 -0.04 3.65 4.11 3h3qB1 ALA 475 H -0.26 0.52 0.31 -0.55 8.40 8.43 3h3qB1 ALA 475 HA -0.03 0.04 0.54 -0.75 4.34 4.13 3h3qB1 ALA 475 HB3 -0.25 0.01 -0.09 -0.04 1.41 1.04 3h3qB1 SER 476 H -0.06 0.08 0.14 -0.55 8.46 8.08 3h3qB1 SER 476 HA -0.09 0.04 0.48 -0.75 4.49 4.16 3h3qB1 SER 476 HB2 -0.04 0.06 0.01 -0.04 3.95 3.94 3h3qB1 SER 476 HB3 -0.03 0.11 0.18 -0.04 3.93 4.15 3h3qB1 GLN 477 H -0.09 0.10 0.24 -0.55 8.47 8.17 3h3qB1 GLN 477 HA -0.18 0.09 0.54 -0.75 4.36 4.05 3h3qB1 GLN 477 HB2 -0.07 -0.03 0.19 -0.04 2.15 2.20 3h3qB1 GLN 477 HB3 -0.04 -0.08 0.05 -0.04 2.02 1.91 3h3qB1 GLN 477 HG2 -0.03 -0.00 0.01 -0.04 2.40 2.34 3h3qB1 GLN 477 HG3 -0.06 0.37 0.16 -0.04 2.39 2.82 3h3qB1 GLN 477 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 3h3qB1 GLN 477 HE22 -0.02 0.00 -0.06 -0.04 7.69 7.57 3h3qB1 ARG 478 H -0.11 0.18 0.25 -0.55 8.46 8.22 3h3qB1 ARG 478 HA 0.00 0.28 1.01 -0.75 4.34 4.87 3h3qB1 ARG 478 HB2 -0.05 -0.08 0.18 -0.04 1.90 1.91 3h3qB1 ARG 478 HB3 0.03 0.01 0.00 -0.04 1.80 1.81 3h3qB1 ARG 478 HG2 0.14 -0.09 0.05 -0.04 1.67 1.73 3h3qB1 ARG 478 HG3 0.08 0.14 0.05 -0.04 1.67 1.90 3h3qB1 ARG 478 HD2 -0.08 -0.04 -0.33 -0.04 3.22 2.72 3h3qB1 ARG 478 HD3 -0.32 -0.07 -0.04 -0.04 3.22 2.75 3h3qB1 ASP 479 H 0.04 0.49 0.17 -0.55 8.40 8.56 3h3qB1 ASP 479 HA -0.04 0.23 0.95 -0.75 4.63 5.02 3h3qB1 ASP 479 HB2 -0.38 0.04 0.14 -0.04 2.71 2.47 3h3qB1 ASP 479 HB3 -0.02 -0.08 0.05 -0.04 2.70 2.61 3h3qB1 VAL 480 H -0.27 0.52 0.36 -0.55 8.24 8.30 3h3qB1 VAL 480 HA 0.06 0.19 0.76 -0.75 4.13 4.39 3h3qB1 VAL 480 HB 0.08 0.08 -0.30 -0.04 2.12 1.93 3h3qB1 VAL 480 HG13 0.15 0.00 -0.16 -0.04 0.97 0.92 3h3qB1 VAL 480 HG23 0.11 0.02 -0.18 -0.04 0.95 0.86 3h3qB1 LEU 481 H 0.11 0.30 0.19 -0.55 8.37 8.42 3h3qB1 LEU 481 HA -0.03 0.38 1.14 -0.75 4.35 5.08 3h3qB1 LEU 481 HB2 0.21 -0.01 -0.03 -0.04 1.64 1.77 3h3qB1 LEU 481 HB3 0.11 0.02 0.21 -0.04 1.64 1.94 3h3qB1 LEU 481 HG 0.02 0.00 -0.24 -0.04 1.64 1.38 3h3qB1 LEU 481 HD13 -0.02 0.00 -0.18 -0.04 0.93 0.70 3h3qB1 LEU 481 HD23 0.13 0.01 0.01 -0.04 0.89 1.00 3h3qB1 TYR 482 H -0.40 0.62 0.32 -0.55 8.29 8.29 3h3qB1 TYR 482 HA -0.15 0.12 1.06 -0.75 4.56 4.83 3h3qB1 TYR 482 HB2 -0.13 0.07 -0.24 -0.04 3.06 2.72 3h3qB1 TYR 482 HB3 -0.05 -0.04 -0.49 -0.04 2.98 2.35 3h3qB1 TYR 482 HD2 -0.10 0.02 -0.40 -0.04 7.15 6.62 3h3qB1 TYR 482 HE2 -0.17 0.02 -0.19 -0.04 6.85 6.47 3h3qB1 LEU 483 H -0.45 0.56 0.36 -0.55 8.37 8.28 3h3qB1 LEU 483 HA -0.34 0.20 1.01 -0.75 4.35 4.46 3h3qB1 LEU 483 HB2 -0.77 -0.04 0.13 -0.04 1.64 0.92 3h3qB1 LEU 483 HB3 -1.32 0.01 0.14 -0.04 1.64 0.43 3h3qB1 LEU 483 HG -0.32 0.00 -0.06 -0.04 1.64 1.21 3h3qB1 LEU 483 HD13 -0.44 -0.03 -0.06 -0.04 0.93 0.37 3h3qB1 LEU 483 HD23 -0.09 0.01 -0.24 -0.04 0.89 0.53 3h3qB1 SER 484 H -0.10 0.78 0.44 -0.55 8.46 9.04 3h3qB1 SER 484 HA 0.18 0.32 1.04 -0.75 4.49 5.28 3h3qB1 SER 484 HB2 0.13 -0.02 -0.10 -0.04 3.95 3.91 3h3qB1 SER 484 HB3 -0.04 -0.07 0.13 -0.04 3.93 3.91 3h3qB1 VAL 485 H 0.28 0.54 0.32 -0.55 8.24 8.83 3h3qB1 VAL 485 HA 0.30 0.40 1.28 -0.75 4.13 5.35 3h3qB1 VAL 485 HB 0.18 -0.09 -0.13 -0.04 2.12 2.03 3h3qB1 VAL 485 HG13 0.25 0.00 0.01 -0.04 0.97 1.19 3h3qB1 VAL 485 HG23 0.11 0.01 -0.18 -0.04 0.95 0.85 3h3qB1 ILE 486 H -0.33 0.53 0.36 -0.55 8.25 8.26 3h3qB1 ILE 486 HA -0.00 0.34 1.21 -0.75 4.18 4.98 3h3qB1 ILE 486 HB -0.84 -0.01 -0.06 -0.04 1.89 0.94 3h3qB1 ILE 486 HG12 0.37 -0.04 -0.22 -0.04 1.49 1.56 3h3qB1 ILE 486 HG13 0.21 0.07 -0.07 -0.04 1.21 1.37 3h3qB1 ILE 486 HG23 -0.97 0.01 0.09 -0.04 0.93 0.02 3h3qB1 ILE 486 HD13 0.04 0.00 -0.25 -0.04 0.88 0.63 3h3qB1 ARG 487 H 0.07 0.73 0.42 -0.55 8.46 9.12 3h3qB1 ARG 487 HA -0.13 0.13 0.96 -0.75 4.34 4.54 3h3qB1 ARG 487 HB2 -0.03 -0.01 -0.03 -0.04 1.90 1.79 3h3qB1 ARG 487 HB3 -0.12 0.09 -0.07 -0.04 1.80 1.66 3h3qB1 ARG 487 HG2 -0.01 0.08 -0.59 -0.04 1.67 1.11 3h3qB1 ARG 487 HG3 0.03 -0.03 -0.21 -0.04 1.67 1.41 3h3qB1 ARG 487 HD2 -0.05 0.01 0.05 -0.04 3.22 3.20 3h3qB1 ARG 487 HD3 0.02 -0.07 -0.07 -0.04 3.22 3.06 3h3qB1 LYS 488 H -0.54 0.14 0.16 -0.55 8.42 7.63 3h3qB1 LYS 488 HA -1.31 0.20 1.01 -0.75 4.32 3.47 3h3qB1 LYS 488 HB2 -2.07 -0.03 0.06 -0.04 1.87 -0.22 3h3qB1 LYS 488 HB3 -0.67 -0.02 0.11 -0.04 1.79 1.18 3h3qB1 LYS 488 HG2 -0.54 0.01 -0.31 -0.04 1.46 0.57 3h3qB1 LYS 488 HG3 -1.33 0.01 -0.10 -0.04 1.46 -0.01 3h3qB1 LYS 488 HD2 -0.14 -0.04 -0.08 -0.04 1.69 1.39 3h3qB1 LYS 488 HD3 -0.29 -0.00 -0.05 -0.04 1.68 1.30 3h3qB1 LYS 488 HE2 -0.23 0.00 -0.09 -0.04 2.99 2.63 3h3qB1 LYS 488 HE3 -0.08 -0.00 -0.04 -0.04 2.99 2.83 3h3qB1 ILE 489 H -0.41 1.10 0.35 -0.55 8.25 8.74 3h3qB1 ILE 489 HA -0.18 0.15 0.89 -0.75 4.18 4.29 3h3qB1 ILE 489 HB -0.12 -0.05 0.23 -0.04 1.89 1.91 3h3qB1 ILE 489 HG12 -0.13 0.04 -0.16 -0.04 1.49 1.19 3h3qB1 ILE 489 HG13 -0.06 -0.01 -0.08 -0.04 1.21 1.02 3h3qB1 ILE 489 HG23 -0.08 0.03 -0.04 -0.04 0.93 0.80 3h3qB1 ILE 489 HD13 -0.09 0.02 -0.21 -0.04 0.88 0.56 3h3qB1 PRO 490 HA -0.13 -0.02 0.24 -0.51 4.44 4.02 3h3qB1 PRO 490 HB2 -0.07 0.09 -0.06 -0.04 2.28 2.21 3h3qB1 PRO 490 HB3 -0.10 -0.00 0.05 -0.04 2.02 1.93 3h3qB1 PRO 490 HG2 -0.07 0.02 -0.03 -0.04 2.03 1.91 3h3qB1 PRO 490 HG3 -0.08 0.03 0.03 -0.04 2.03 1.97 3h3qB1 PRO 490 HD2 -0.10 0.08 0.17 -0.04 3.68 3.78 3h3qB1 PRO 490 HD3 -0.14 0.21 0.14 -0.04 3.65 3.81 3h3qB1 ALA 491 H -0.05 0.09 0.17 -0.55 8.40 8.06 3h3qB1 ALA 491 HA -0.04 0.12 0.71 -0.75 4.34 4.38 3h3qB1 ALA 491 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 3h3qB1 LEU 492 H -0.03 0.15 0.14 -0.55 8.37 8.08 3h3qB1 LEU 492 HA -0.03 0.21 0.72 -0.75 4.35 4.50 3h3qB1 LEU 492 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 3h3qB1 LEU 492 HB3 -0.03 -0.02 0.13 -0.04 1.64 1.68 3h3qB1 LEU 492 HG -0.04 0.05 -0.25 -0.04 1.64 1.36 3h3qB1 LEU 492 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.82 3h3qB1 LEU 492 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 3h3qB1 THR 493 H -0.02 0.11 -0.02 -0.55 8.28 7.80 3h3qB1 THR 493 HA -0.02 0.26 0.62 -0.75 4.39 4.49 3h3qB1 THR 493 HB -0.01 -0.08 0.17 -0.04 4.32 4.35 3h3qB1 THR 493 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.15 3h3qB1 GLU 494 H -0.01 0.12 0.12 -0.55 8.60 8.28 3h3qB1 GLU 494 HA -0.01 0.14 0.02 -0.75 4.29 3.69 3h3qB1 GLU 494 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 3h3qB1 GLU 494 HB3 -0.01 0.00 0.09 -0.04 1.99 2.03 3h3qB1 GLU 494 HG2 -0.01 -0.10 0.10 -0.04 2.34 2.29 3h3qB1 GLU 494 HG3 -0.01 0.06 -0.14 -0.04 2.34 2.21 3h3qB1 ASN 495 H -0.01 -0.08 -0.13 -0.55 8.53 7.77 3h3qB1 ASN 495 HA -0.01 0.29 1.00 -0.75 4.76 5.29 3h3qB1 ASN 495 HB2 -0.01 -0.08 0.04 -0.04 2.88 2.79 3h3qB1 ASN 495 HB3 -0.00 0.04 0.01 -0.04 2.79 2.80 3h3qB1 ASN 495 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 3h3qB1 ASN 495 HD22 -0.01 0.03 0.13 -0.04 7.74 7.85 3h3qB1 ASP 496 H -0.01 -0.08 -0.15 -0.55 8.40 7.61 3h3qB1 ASP 496 HA 0.00 0.14 0.57 -0.75 4.63 4.59 3h3qB1 ASP 496 HB2 -0.01 -0.10 0.08 -0.04 2.71 2.64 3h3qB1 ASP 496 HB3 -0.01 0.10 0.04 -0.04 2.70 2.80 3h3qB1 PRO 497 HA 0.03 0.02 0.21 -0.51 4.44 4.19 3h3qB1 PRO 497 HB2 0.06 -0.01 0.13 -0.04 2.28 2.42 3h3qB1 PRO 497 HB3 0.05 0.26 0.26 -0.04 2.02 2.54 3h3qB1 PRO 497 HG2 0.03 0.00 0.04 -0.04 2.03 2.05 3h3qB1 PRO 497 HG3 0.03 0.03 0.02 -0.04 2.03 2.07 3h3qB1 PRO 497 HD2 0.01 0.03 0.17 -0.04 3.68 3.84 3h3qB1 PRO 497 HD3 0.01 0.16 0.29 -0.04 3.65 4.07 3h3qB1 GLU 498 H 0.05 0.03 0.21 -0.55 8.60 8.34 3h3qB1 GLU 498 HA -0.03 0.22 0.73 -0.75 4.29 4.46 3h3qB1 GLU 498 HB2 0.05 -0.10 0.08 -0.04 2.09 2.08 3h3qB1 GLU 498 HB3 -0.12 0.07 0.03 -0.04 1.99 1.93 3h3qB1 GLU 498 HG2 -0.03 -0.07 0.17 -0.04 2.34 2.37 3h3qB1 GLU 498 HG3 0.01 0.03 0.13 -0.04 2.34 2.47 3h3qB1 THR 499 H -0.12 0.64 0.28 -0.55 8.28 8.53 3h3qB1 THR 499 HA 0.06 0.30 1.10 -0.75 4.39 5.10 3h3qB1 THR 499 HB -0.07 -0.05 0.16 -0.04 4.32 4.32 3h3qB1 THR 499 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 3h3qB1 TRP 500 H 0.29 0.55 0.36 -0.55 7.97 8.63 3h3qB1 TRP 500 HA -0.01 0.26 1.04 -0.75 4.62 5.16 3h3qB1 TRP 500 HB2 0.05 -0.05 0.00 -0.04 3.23 3.19 3h3qB1 TRP 500 HB3 0.05 0.03 -0.04 -0.04 3.23 3.22 3h3qB1 TRP 500 HD1 0.02 -0.02 -0.21 -0.04 7.22 6.98 3h3qB1 TRP 500 HE1 -0.13 -0.03 -0.10 -0.04 10.20 9.90 3h3qB1 TRP 500 HE3 -0.05 0.06 -0.18 -0.04 7.59 7.38 3h3qB1 TRP 500 HZ2 -0.67 0.03 -0.07 -0.04 7.44 6.69 3h3qB1 TRP 500 HZ3 -0.15 0.03 -0.21 -0.04 7.13 6.76 3h3qB1 TRP 500 HH2 -0.29 0.02 -0.07 -0.04 7.19 6.80 3h3qB1 ILE 501 H 0.15 0.60 0.35 -0.55 8.25 8.80 3h3qB1 ILE 501 HA 0.14 0.40 1.01 -0.75 4.18 4.98 3h3qB1 ILE 501 HB 0.05 0.01 -0.14 -0.04 1.89 1.77 3h3qB1 ILE 501 HG12 0.08 -0.06 -0.39 -0.04 1.49 1.08 3h3qB1 ILE 501 HG13 0.03 0.10 -0.12 -0.04 1.21 1.17 3h3qB1 ILE 501 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.86 3h3qB1 ILE 501 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 3h3qB1 VAL 502 H 0.18 0.58 0.33 -0.55 8.24 8.77 3h3qB1 VAL 502 HA 0.22 0.41 0.99 -0.75 4.13 4.99 3h3qB1 VAL 502 HB 0.54 -0.08 0.16 -0.04 2.12 2.70 3h3qB1 VAL 502 HG13 0.49 -0.00 -0.24 -0.04 0.97 1.18 3h3qB1 VAL 502 HG23 0.39 -0.00 -0.07 -0.04 0.95 1.23 3h3qB1 CYS 503 H 0.22 0.51 0.26 -0.55 8.50 8.95 3h3qB1 CYS 503 HA 0.13 0.29 1.14 -0.75 4.58 5.38 3h3qB1 CYS 503 HB2 0.32 -0.06 0.13 -0.04 2.97 3.32 3h3qB1 CYS 503 HB3 0.41 0.01 -0.06 -0.04 2.97 3.29 3h3qB1 ASN 504 H 0.17 0.74 0.25 -0.55 8.53 9.15 3h3qB1 ASN 504 HA 0.17 0.34 1.03 -0.75 4.76 5.55 3h3qB1 ASN 504 HB2 0.02 -0.05 0.10 -0.04 2.88 2.90 3h3qB1 ASN 504 HB3 -0.28 -0.02 -0.08 -0.04 2.79 2.37 3h3qB1 ASN 504 HD21 -0.18 0.07 -0.17 -0.04 7.03 6.71 3h3qB1 ASN 504 HD22 -0.02 -0.02 -0.13 -0.04 7.74 7.52 3h3qB1 PHE 505 H -0.18 0.60 0.30 -0.55 8.34 8.50 3h3qB1 PHE 505 HA 0.07 0.30 0.99 -0.75 4.62 5.22 3h3qB1 PHE 505 HB2 0.08 0.06 0.17 -0.04 3.15 3.42 3h3qB1 PHE 505 HB3 0.11 -0.03 -0.10 -0.04 3.06 3.00 3h3qB1 PHE 505 HD2 0.09 0.10 -0.24 -0.04 7.28 7.19 3h3qB1 PHE 505 HE2 0.06 -0.02 -0.08 -0.04 7.38 7.29 3h3qB1 PHE 505 HZ 0.08 -0.08 -0.13 -0.04 7.32 7.15 3h3qB1 SER 506 H 0.23 0.44 0.38 -0.55 8.46 8.97 3h3qB1 SER 506 HA 0.11 0.19 0.57 -0.75 4.49 4.60 3h3qB1 SER 506 HB2 0.14 -0.01 0.30 -0.04 3.95 4.33 3h3qB1 SER 506 HB3 0.12 0.08 0.16 -0.04 3.93 4.24 3h3qB1 VAL 507 H 0.03 0.58 0.44 -0.55 8.24 8.74 3h3qB1 VAL 507 HA 0.15 0.10 0.80 -0.75 4.13 4.43 3h3qB1 VAL 507 HB -0.01 0.03 0.10 -0.04 2.12 2.21 3h3qB1 VAL 507 HG13 -0.40 0.01 -0.08 -0.04 0.97 0.46 3h3qB1 VAL 507 HG23 -0.20 -0.03 -0.17 -0.04 0.95 0.50 3h3qB1 ASP 508 H 0.21 0.07 0.15 -0.55 8.40 8.28 3h3qB1 ASP 508 HA 0.12 0.24 0.79 -0.75 4.63 5.03 3h3qB1 ASP 508 HB2 0.13 -0.04 0.04 -0.04 2.71 2.80 3h3qB1 ASP 508 HB3 0.09 -0.01 0.02 -0.04 2.70 2.76 3h3qB1 HIS 509 H 0.14 0.37 0.07 -0.55 8.41 8.45 3h3qB1 HIS 509 HA 0.08 0.06 0.41 -0.75 4.63 4.43 3h3qB1 HIS 509 HB2 0.05 0.15 -0.37 -0.04 3.26 3.06 3h3qB1 HIS 509 HB3 0.03 -0.01 -0.12 -0.04 3.20 3.06 3h3qB1 HIS 509 HD2 0.10 0.04 -0.03 -0.04 6.97 7.03 3h3qB1 HIS 509 HE1 0.02 0.08 -0.01 -0.04 7.75 7.80 3h3qB1 ASP 510 H -0.29 0.18 0.10 -0.55 8.40 7.84 3h3qB1 ASP 510 HA 0.02 0.10 0.21 -0.75 4.63 4.20 3h3qB1 ASP 510 HB2 -0.09 -0.02 0.11 -0.04 2.71 2.66 3h3qB1 ASP 510 HB3 -0.01 0.07 0.01 -0.04 2.70 2.73 3h3qB1 SER 511 H 0.44 -0.01 -0.21 -0.55 8.46 8.14 3h3qB1 SER 511 HA 0.06 0.13 0.57 -0.75 4.49 4.50 3h3qB1 SER 511 HB2 0.17 -0.04 -0.02 -0.04 3.95 4.02 3h3qB1 SER 511 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 3h3qB1 ALA 512 H 0.12 0.34 -0.59 -0.55 8.40 7.72 3h3qB1 ALA 512 HA -0.11 0.20 0.82 -0.75 4.34 4.49 3h3qB1 ALA 512 HB3 -0.03 -0.03 -0.02 -0.04 1.41 1.29 3h3qB1 PRO 513 HA 0.05 -0.00 0.51 -0.51 4.44 4.49 3h3qB1 PRO 513 HB2 0.02 0.11 0.06 -0.04 2.28 2.43 3h3qB1 PRO 513 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 3h3qB1 PRO 513 HG2 -0.01 0.03 -0.12 -0.04 2.03 1.89 3h3qB1 PRO 513 HG3 0.00 0.01 0.00 -0.04 2.03 2.01 3h3qB1 PRO 513 HD2 -0.04 0.14 -0.12 -0.04 3.68 3.63 3h3qB1 PRO 513 HD3 0.01 0.27 -0.27 -0.04 3.65 3.61 3h3qB1 LEU 514 H 0.05 0.03 0.15 -0.55 8.37 8.05 3h3qB1 LEU 514 HA 0.07 0.07 0.53 -0.75 4.35 4.27 3h3qB1 LEU 514 HB2 0.04 -0.04 0.09 -0.04 1.64 1.69 3h3qB1 LEU 514 HB3 0.05 0.09 0.07 -0.04 1.64 1.81 3h3qB1 LEU 514 HG 0.06 -0.05 0.11 -0.04 1.64 1.72 3h3qB1 LEU 514 HD13 0.05 -0.00 0.04 -0.04 0.93 0.97 3h3qB1 LEU 514 HD23 0.07 0.02 0.06 -0.04 0.89 1.00 3h3qB1 ASN 515 H 0.06 0.22 0.21 -0.55 8.53 8.46 3h3qB1 ASN 515 HA 0.02 0.21 0.84 -0.75 4.76 5.08 3h3qB1 ASN 515 HB2 0.02 -0.15 0.15 -0.04 2.88 2.86 3h3qB1 ASN 515 HB3 0.01 0.17 -0.13 -0.04 2.79 2.80 3h3qB1 ASN 515 HD21 0.16 -0.02 -0.07 -0.04 7.03 7.07 3h3qB1 ASN 515 HD22 0.01 0.16 -0.09 -0.04 7.74 7.77 3h3qB1 ASN 516 H 0.02 0.14 0.14 -0.55 8.53 8.28 3h3qB1 ASN 516 HA 0.02 0.23 0.65 -0.75 4.76 4.91 3h3qB1 ASN 516 HB2 0.01 0.03 0.11 -0.04 2.88 3.00 3h3qB1 ASN 516 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 3h3qB1 ASN 516 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 3h3qB1 ASN 516 HD22 0.01 0.01 -0.00 -0.04 7.74 7.71 3h3qB1 ARG 517 H 0.02 -0.03 -0.12 -0.55 8.46 7.78 3h3qB1 ARG 517 HA 0.01 0.13 0.61 -0.75 4.34 4.34 3h3qB1 ARG 517 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 3h3qB1 ARG 517 HB3 0.01 0.03 -0.02 -0.04 1.80 1.79 3h3qB1 ARG 517 HG2 0.01 0.04 -0.00 -0.04 1.67 1.67 3h3qB1 ARG 517 HG3 0.01 -0.12 0.03 -0.04 1.67 1.55 3h3qB1 ARG 517 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 3h3qB1 ARG 517 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 3h3qB1 CYS 518 H 0.05 -0.00 -0.11 -0.55 8.50 7.88 3h3qB1 CYS 518 HA 0.01 0.28 0.80 -0.75 4.58 4.91 3h3qB1 CYS 518 HB2 0.08 -0.07 -0.15 -0.04 2.97 2.79 3h3qB1 CYS 518 HB3 0.03 0.05 -0.33 -0.04 2.97 2.69 3h3qB1 VAL 519 H 0.01 0.79 0.31 -0.55 8.24 8.79 3h3qB1 VAL 519 HA 0.05 0.11 0.89 -0.75 4.13 4.43 3h3qB1 VAL 519 HB 0.05 0.08 0.07 -0.04 2.12 2.28 3h3qB1 VAL 519 HG13 0.09 0.01 -0.24 -0.04 0.97 0.78 3h3qB1 VAL 519 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.92 3h3qB1 ARG 520 H 0.07 0.12 0.13 -0.55 8.46 8.22 3h3qB1 ARG 520 HA 0.08 0.14 0.71 -0.75 4.34 4.51 3h3qB1 ARG 520 HB2 0.09 -0.05 0.06 -0.04 1.90 1.96 3h3qB1 ARG 520 HB3 0.08 -0.06 0.18 -0.04 1.80 1.96 3h3qB1 ARG 520 HG2 0.09 -0.08 -0.02 -0.04 1.67 1.62 3h3qB1 ARG 520 HG3 0.08 0.22 -0.18 -0.04 1.67 1.76 3h3qB1 ARG 520 HD2 0.12 -0.02 -0.02 -0.04 3.22 3.26 3h3qB1 ARG 520 HD3 0.10 0.08 -0.10 -0.04 3.22 3.26 3h3qB1 ALA 521 H 0.07 0.52 0.37 -0.55 8.40 8.81 3h3qB1 ALA 521 HA 0.07 0.17 0.66 -0.75 4.34 4.49 3h3qB1 ALA 521 HB3 0.06 -0.00 0.02 -0.04 1.41 1.45 3h3qB1 LYS 522 H 0.06 0.63 0.32 -0.55 8.42 8.88 3h3qB1 LYS 522 HA 0.08 0.14 0.99 -0.75 4.32 4.77 3h3qB1 LYS 522 HB2 0.06 -0.04 0.16 -0.04 1.87 2.01 3h3qB1 LYS 522 HB3 0.07 0.01 0.03 -0.04 1.79 1.85 3h3qB1 LYS 522 HG2 0.07 0.06 -0.33 -0.04 1.46 1.22 3h3qB1 LYS 522 HG3 0.07 -0.04 -0.03 -0.04 1.46 1.41 3h3qB1 LYS 522 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.69 3h3qB1 LYS 522 HD3 0.09 0.01 0.13 -0.04 1.68 1.87 3h3qB1 LYS 522 HE2 0.09 0.00 -0.04 -0.04 2.99 3.00 3h3qB1 LYS 522 HE3 0.08 0.09 -0.17 -0.04 2.99 2.95 3h3qB1 ILE 523 H 0.08 0.14 0.23 -0.55 8.25 8.15 3h3qB1 ILE 523 HA 0.05 0.36 1.26 -0.75 4.18 5.09 3h3qB1 ILE 523 HB 0.00 0.05 -0.03 -0.04 1.89 1.87 3h3qB1 ILE 523 HG12 0.01 -0.09 -0.07 -0.04 1.49 1.30 3h3qB1 ILE 523 HG13 0.02 0.10 -0.32 -0.04 1.21 0.97 3h3qB1 ILE 523 HG23 -0.01 -0.00 -0.32 -0.04 0.93 0.55 3h3qB1 ILE 523 HD13 -0.41 -0.00 -0.23 -0.04 0.88 0.20 3h3qB1 ASN 524 H 0.06 0.69 0.31 -0.55 8.53 9.04 3h3qB1 ASN 524 HA 0.20 0.11 0.73 -0.75 4.76 5.04 3h3qB1 ASN 524 HB2 0.09 -0.00 0.11 -0.04 2.88 3.05 3h3qB1 ASN 524 HB3 0.08 -0.01 0.26 -0.04 2.79 3.08 3h3qB1 ASN 524 HD21 -0.08 0.00 -0.04 -0.04 7.03 6.86 3h3qB1 ASN 524 HD22 0.01 -0.02 0.00 -0.04 7.74 7.70 3h3qB1 VAL 525 H 0.13 0.71 0.30 -0.55 8.24 8.83 3h3qB1 VAL 525 HA -0.09 0.31 1.12 -0.75 4.13 4.72 3h3qB1 VAL 525 HB 0.01 -0.00 0.12 -0.04 2.12 2.21 3h3qB1 VAL 525 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 3h3qB1 VAL 525 HG23 0.00 -0.04 -0.08 -0.04 0.95 0.79 3h3qB1 ALA 526 H -0.33 0.60 0.44 -0.55 8.40 8.56 3h3qB1 ALA 526 HA -0.08 0.28 0.87 -0.75 4.34 4.66 3h3qB1 ALA 526 HB3 -0.65 -0.01 0.02 -0.04 1.41 0.73 3h3qB1 MET 527 H 0.06 0.50 0.32 -0.55 8.47 8.80 3h3qB1 MET 527 HA -0.03 0.33 1.17 -0.75 4.52 5.24 3h3qB1 MET 527 HB2 -0.50 -0.01 0.04 -0.04 2.15 1.64 3h3qB1 MET 527 HB3 -0.16 -0.08 0.10 -0.04 2.03 1.85 3h3qB1 MET 527 HG2 -0.01 0.04 -0.17 -0.04 2.63 2.45 3h3qB1 MET 527 HG3 0.05 0.01 -0.02 -0.04 2.56 2.56 3h3qB1 MET 527 HE3 -0.89 0.00 -0.11 -0.04 2.10 1.05 3h3qB1 ILE 528 H 0.01 0.87 0.34 -0.55 8.25 8.93 3h3qB1 ILE 528 HA 0.07 0.27 1.14 -0.75 4.18 4.91 3h3qB1 ILE 528 HB 0.02 -0.01 0.17 -0.04 1.89 2.02 3h3qB1 ILE 528 HG12 -0.00 -0.02 -0.21 -0.04 1.49 1.22 3h3qB1 ILE 528 HG13 -0.05 -0.04 -0.26 -0.04 1.21 0.83 3h3qB1 ILE 528 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.78 3h3qB1 ILE 528 HD13 0.01 0.00 -0.17 -0.04 0.88 0.68 3h3qB1 CYS 529 H 0.14 0.82 0.44 -0.55 8.50 9.34 3h3qB1 CYS 529 HA 0.07 0.40 1.13 -0.75 4.58 5.43 3h3qB1 CYS 529 HB2 0.18 -0.04 0.15 -0.04 2.97 3.22 3h3qB1 CYS 529 HB3 0.10 -0.10 -0.01 -0.04 2.97 2.92 3h3qB1 GLN 530 H 0.06 0.61 0.40 -0.55 8.47 8.99 3h3qB1 GLN 530 HA 0.12 0.23 0.96 -0.75 4.36 4.92 3h3qB1 GLN 530 HB2 0.04 -0.04 0.11 -0.04 2.15 2.22 3h3qB1 GLN 530 HB3 0.05 0.07 0.04 -0.04 2.02 2.14 3h3qB1 GLN 530 HG2 0.05 0.09 -0.15 -0.04 2.40 2.35 3h3qB1 GLN 530 HG3 0.05 -0.09 -0.42 -0.04 2.39 1.89 3h3qB1 GLN 530 HE21 -0.00 -0.01 -0.07 -0.04 6.97 6.85 3h3qB1 GLN 530 HE22 0.01 -0.01 -0.12 -0.04 7.69 7.52 3h3qB1 THR 531 H 0.13 0.22 0.25 -0.55 8.28 8.33 3h3qB1 THR 531 HA 0.06 0.27 1.00 -0.75 4.39 4.98 3h3qB1 THR 531 HB 0.16 0.03 0.19 -0.04 4.32 4.67 3h3qB1 THR 531 HG23 0.14 0.05 -0.13 -0.04 1.22 1.24 3h3qB1 LEU 532 H 0.04 0.78 0.46 -0.55 8.37 9.10 3h3qB1 LEU 532 HA 0.04 0.17 1.02 -0.75 4.35 4.82 3h3qB1 LEU 532 HB2 0.02 -0.04 0.15 -0.04 1.64 1.73 3h3qB1 LEU 532 HB3 0.02 0.06 0.08 -0.04 1.64 1.76 3h3qB1 LEU 532 HG 0.02 -0.01 -0.02 -0.04 1.64 1.60 3h3qB1 LEU 532 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 3h3qB1 LEU 532 HD23 0.03 0.02 -0.10 -0.04 0.89 0.79 3h3qB1 VAL 533 H 0.04 0.23 0.18 -0.55 8.24 8.14 3h3qB1 VAL 533 HA 0.07 0.28 1.01 -0.75 4.13 4.74 3h3qB1 VAL 533 HB 0.02 0.02 0.03 -0.04 2.12 2.15 3h3qB1 VAL 533 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 3h3qB1 VAL 533 HG23 0.10 -0.00 -0.19 -0.04 0.95 0.83 3h3qB1 SER 534 H 0.04 0.54 0.17 -0.55 8.46 8.66 3h3qB1 SER 534 HA 0.01 0.18 0.81 -0.75 4.49 4.73 3h3qB1 SER 534 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 3h3qB1 SER 534 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 3h3qB1 PRO 535 HA 0.00 0.02 0.48 -0.51 4.44 4.43 3h3qB1 PRO 535 HB2 -0.00 0.07 -0.02 -0.04 2.28 2.28 3h3qB1 PRO 535 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 3h3qB1 PRO 535 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 3h3qB1 PRO 535 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 3h3qB1 PRO 535 HD2 0.00 0.18 0.12 -0.04 3.68 3.94 3h3qB1 PRO 535 HD3 -0.00 0.06 -0.09 -0.04 3.65 3.58 3h3qB1 PRO 536 HA 0.01 0.16 0.26 -0.51 4.44 4.36 3h3qB1 PRO 536 HB2 0.01 -0.16 0.19 -0.04 2.28 2.28 3h3qB1 PRO 536 HB3 0.01 -0.03 0.06 -0.04 2.02 2.01 3h3qB1 PRO 536 HG2 0.01 0.18 -0.18 -0.04 2.03 2.00 3h3qB1 PRO 536 HG3 0.02 -0.07 -0.22 -0.04 2.03 1.72 3h3qB1 PRO 536 HD2 0.00 0.19 -0.03 -0.04 3.68 3.80 3h3qB1 PRO 536 HD3 0.01 -0.02 0.15 -0.04 3.65 3.74 3h3qB1 GLU 537 H 0.00 0.06 0.12 -0.55 8.60 8.24 3h3qB1 GLU 537 HA 0.00 0.12 0.76 -0.75 4.29 4.42 3h3qB1 GLY 538 H 0.00 0.12 0.14 -0.55 8.43 8.14 3h3qB1 GLY 538 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 3h3qB1 GLY 538 HA3 0.00 -0.03 0.29 -0.51 4.01 3.76 3h3qB1 ASN 539 H 0.00 0.09 0.09 -0.55 8.53 8.16 3h3qB1 ASN 539 HA 0.00 0.22 0.76 -0.75 4.76 4.99 3h3qB1 ASN 539 HB2 0.00 -0.04 0.10 -0.04 2.88 2.90 3h3qB1 ASN 539 HB3 0.00 0.01 0.19 -0.04 2.79 2.95 3h3qB1 ASN 539 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 3h3qB1 ASN 539 HD22 0.00 -0.01 0.02 -0.04 7.74 7.70 3h3qB1 GLN 540 H 0.00 0.35 -0.33 -0.55 8.47 7.94 3h3qB1 GLN 540 HA 0.01 -0.02 0.57 -0.75 4.36 4.17 3h3qB1 GLN 540 HB2 0.01 0.13 0.09 -0.04 2.15 2.33 3h3qB1 GLN 540 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 3h3qB1 GLN 540 HG2 0.00 -0.06 -0.00 -0.04 2.40 2.30 3h3qB1 GLN 540 HG3 0.00 0.05 -0.00 -0.04 2.39 2.40 3h3qB1 GLN 540 HE21 0.00 -0.02 0.00 -0.04 6.97 6.92 3h3qB1 GLN 540 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 3h3qB1 GLU 541 H 0.01 0.04 0.14 -0.55 8.60 8.25 3h3qB1 GLU 541 HA 0.01 0.12 0.63 -0.75 4.29 4.30 3h3qB1 GLU 541 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 3h3qB1 GLU 541 HB3 0.03 0.00 0.11 -0.04 1.99 2.09 3h3qB1 GLU 541 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 3h3qB1 GLU 541 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 3h3qB1 ILE 542 H 0.03 0.07 0.12 -0.55 8.25 7.92 3h3qB1 ILE 542 HA 0.04 0.08 0.39 -0.75 4.18 3.95 3h3qB1 ILE 542 HB 0.15 -0.05 0.07 -0.04 1.89 2.02 3h3qB1 ILE 542 HG12 0.00 -0.02 0.08 -0.04 1.49 1.51 3h3qB1 ILE 542 HG13 -0.02 -0.01 -0.02 -0.04 1.21 1.12 3h3qB1 ILE 542 HG23 0.17 0.00 -0.16 -0.04 0.93 0.91 3h3qB1 ILE 542 HD13 0.02 0.02 -0.08 -0.04 0.88 0.80 3h3qB1 SER 543 H 0.04 0.14 0.23 -0.55 8.46 8.33 3h3qB1 SER 543 HA 0.03 0.27 0.83 -0.75 4.49 4.87 3h3qB1 SER 543 HB2 0.00 0.01 0.17 -0.04 3.95 4.10 3h3qB1 SER 543 HB3 0.02 0.16 -0.04 -0.04 3.93 4.03 3h3qB1 ARG 544 H -0.01 0.26 0.15 -0.55 8.46 8.31 3h3qB1 ARG 544 HA -0.03 0.06 0.30 -0.75 4.34 3.92 3h3qB1 ARG 544 HB2 -0.04 -0.03 0.13 -0.04 1.90 1.91 3h3qB1 ARG 544 HB3 -0.06 0.11 0.21 -0.04 1.80 2.02 3h3qB1 ARG 544 HG2 -0.10 -0.03 -0.02 -0.04 1.67 1.48 3h3qB1 ARG 544 HG3 -0.06 -0.05 0.05 -0.04 1.67 1.57 3h3qB1 ARG 544 HD2 -0.07 -0.23 0.07 -0.04 3.22 2.95 3h3qB1 ARG 544 HD3 -0.09 0.15 0.02 -0.04 3.22 3.26 3h3qB1 ASP 545 H -0.00 -0.05 -0.70 -0.55 8.40 7.10 3h3qB1 ASP 545 HA -0.01 0.16 0.58 -0.75 4.63 4.60 3h3qB1 ASP 545 HB2 -0.00 -0.09 0.03 -0.04 2.71 2.61 3h3qB1 ASP 545 HB3 -0.00 0.05 -0.04 -0.04 2.70 2.67 3h3qB1 ASN 546 H 0.02 0.54 -0.16 -0.55 8.53 8.39 3h3qB1 ASN 546 HA 0.02 0.20 0.75 -0.75 4.76 4.98 3h3qB1 ASN 546 HB2 0.06 0.01 0.12 -0.04 2.88 3.02 3h3qB1 ASN 546 HB3 0.04 0.21 0.18 -0.04 2.79 3.18 3h3qB1 ASN 546 HD21 0.01 -0.12 -0.05 -0.04 7.03 6.82 3h3qB1 ASN 546 HD22 0.01 0.13 -0.08 -0.04 7.74 7.76 3h3qB1 ILE 547 H 0.01 0.18 -0.30 -0.55 8.25 7.60 3h3qB1 ILE 547 HA 0.05 0.42 1.13 -0.75 4.18 5.02 3h3qB1 ILE 547 HB 0.04 0.03 -0.08 -0.04 1.89 1.83 3h3qB1 ILE 547 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.40 3h3qB1 ILE 547 HG13 -0.04 -0.13 -0.17 -0.04 1.21 0.83 3h3qB1 ILE 547 HG23 0.16 -0.01 -0.23 -0.04 0.93 0.81 3h3qB1 ILE 547 HD13 -0.12 0.02 -0.41 -0.04 0.88 0.32 3h3qB1 LEU 548 H 0.03 0.56 0.35 -0.55 8.37 8.77 3h3qB1 LEU 548 HA -0.03 0.08 0.75 -0.75 4.35 4.40 3h3qB1 LEU 548 HB2 -0.00 0.07 -0.15 -0.04 1.64 1.51 3h3qB1 LEU 548 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 3h3qB1 LEU 548 HG -0.00 -0.01 -0.32 -0.04 1.64 1.26 3h3qB1 LEU 548 HD13 -0.02 0.00 -0.27 -0.04 0.93 0.60 3h3qB1 LEU 548 HD23 0.00 0.00 -0.09 -0.04 0.89 0.77 3h3qB1 CYS 549 H -0.05 0.64 0.25 -0.55 8.50 8.80 3h3qB1 CYS 549 HA 0.01 0.22 1.14 -0.75 4.58 5.20 3h3qB1 CYS 549 HB2 -0.03 0.16 -0.22 -0.04 2.97 2.83 3h3qB1 CYS 549 HB3 -0.07 -0.02 0.06 -0.04 2.97 2.90 3h3qB1 LYS 550 H 0.02 0.69 0.38 -0.55 8.42 8.97 3h3qB1 LYS 550 HA 0.01 0.21 1.00 -0.75 4.32 4.78 3h3qB1 LYS 550 HB2 0.03 0.01 0.25 -0.04 1.87 2.11 3h3qB1 LYS 550 HB3 0.02 0.05 0.06 -0.04 1.79 1.87 3h3qB1 LYS 550 HG2 0.02 0.05 0.06 -0.04 1.46 1.55 3h3qB1 LYS 550 HG3 0.01 -0.07 -0.08 -0.04 1.46 1.29 3h3qB1 LYS 550 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3h3qB1 LYS 550 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 3h3qB1 LYS 550 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 3h3qB1 LYS 550 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 3h3qB1 ILE 551 H 0.04 0.72 0.34 -0.55 8.25 8.80 3h3qB1 ILE 551 HA 0.04 0.27 0.97 -0.75 4.18 4.71 3h3qB1 ILE 551 HB 0.06 -0.10 0.01 -0.04 1.89 1.82 3h3qB1 ILE 551 HG12 0.01 0.00 -0.28 -0.04 1.49 1.18 3h3qB1 ILE 551 HG13 -0.03 -0.00 -0.42 -0.04 1.21 0.71 3h3qB1 ILE 551 HG23 0.04 -0.00 -0.27 -0.04 0.93 0.66 3h3qB1 ILE 551 HD13 -0.06 -0.00 -0.17 -0.04 0.88 0.60 3h3qB1 THR 552 H 0.04 0.79 0.42 -0.55 8.28 8.98 3h3qB1 THR 552 HA 0.05 0.30 0.95 -0.75 4.39 4.95 3h3qB1 THR 552 HB 0.01 -0.02 0.21 -0.04 4.32 4.48 3h3qB1 THR 552 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 3h3qB1 TYR 553 H 0.14 0.82 0.33 -0.55 8.29 9.03 3h3qB1 TYR 553 HA -0.04 0.31 1.18 -0.75 4.56 5.26 3h3qB1 TYR 553 HB2 -0.03 -0.04 -0.08 -0.04 3.06 2.87 3h3qB1 TYR 553 HB3 0.03 -0.06 0.13 -0.04 2.98 3.04 3h3qB1 TYR 553 HD2 -0.05 -0.06 -0.12 -0.04 7.15 6.88 3h3qB1 TYR 553 HE2 0.11 -0.03 -0.16 -0.04 6.85 6.73 3h3qB1 VAL 554 H -0.39 0.51 0.41 -0.55 8.24 8.22 3h3qB1 VAL 554 HA -0.11 0.29 1.25 -0.75 4.13 4.81 3h3qB1 VAL 554 HB 0.02 0.04 0.13 -0.04 2.12 2.27 3h3qB1 VAL 554 HG13 -0.02 -0.02 0.00 -0.04 0.97 0.89 3h3qB1 VAL 554 HG23 -0.07 -0.03 0.11 -0.04 0.95 0.93 3h3qB1 ALA 555 H -0.11 0.73 0.41 -0.55 8.40 8.88 3h3qB1 ALA 555 HA -0.12 0.15 1.02 -0.75 4.34 4.64 3h3qB1 ALA 555 HB3 -0.11 -0.01 0.02 -0.04 1.41 1.27 3h3qB1 ASN 556 H 0.02 0.57 0.26 -0.55 8.53 8.83 3h3qB1 ASN 556 HA 0.00 0.22 0.84 -0.75 4.76 5.07 3h3qB1 ASN 556 HB2 0.04 -0.04 0.26 -0.04 2.88 3.10 3h3qB1 ASN 556 HB3 0.01 0.03 0.12 -0.04 2.79 2.91 3h3qB1 ASN 556 HD21 0.11 -0.02 -0.10 -0.04 7.03 6.98 3h3qB1 ASN 556 HD22 0.10 0.11 0.02 -0.04 7.74 7.92 3h3qB1 VAL 557 H 0.01 0.38 0.04 -0.55 8.24 8.13 3h3qB1 VAL 557 HA 0.04 0.23 1.07 -0.75 4.13 4.71 3h3qB1 VAL 557 HB 0.07 0.03 0.02 -0.04 2.12 2.19 3h3qB1 VAL 557 HG13 0.04 -0.02 -0.30 -0.04 0.97 0.65 3h3qB1 VAL 557 HG23 0.11 -0.03 -0.24 -0.04 0.95 0.76 3h3qB1 ASN 558 H 0.04 0.70 0.30 -0.55 8.53 9.02 3h3qB1 ASN 558 HA 0.00 0.28 0.94 -0.75 4.76 5.23 3h3qB1 ASN 558 HB2 0.02 0.02 0.09 -0.04 2.88 2.97 3h3qB1 ASN 558 HB3 0.04 -0.07 0.28 -0.04 2.79 3.00 3h3qB1 ASN 558 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 3h3qB1 ASN 558 HD22 0.02 -0.00 0.00 -0.04 7.74 7.72 3h3qB1 PRO 559 HA 0.11 0.03 0.38 -0.51 4.44 4.45 3h3qB1 PRO 559 HB2 0.33 0.05 0.00 -0.04 2.28 2.63 3h3qB1 PRO 559 HB3 0.11 -0.01 0.01 -0.04 2.02 2.09 3h3qB1 PRO 559 HG2 -0.00 0.13 -0.09 -0.04 2.03 2.02 3h3qB1 PRO 559 HG3 -0.16 -0.02 0.00 -0.04 2.03 1.82 3h3qB1 PRO 559 HD2 -0.03 0.08 0.19 -0.04 3.68 3.89 3h3qB1 PRO 559 HD3 -0.03 0.28 0.07 -0.04 3.65 3.93 3h3qB1 GLY 560 H 0.06 -0.05 -0.54 -0.55 8.43 7.35 3h3qB1 GLY 560 HA2 0.08 -0.02 0.26 -0.51 4.01 3.81 3h3qB1 GLY 560 HA3 0.09 0.15 0.30 -0.51 4.01 4.05 3h3qB1 GLY 561 H 0.11 0.05 0.12 -0.55 8.43 8.15 3h3qB1 GLY 561 HA2 0.15 -0.02 0.31 -0.51 4.01 3.94 3h3qB1 GLY 561 HA3 0.18 0.08 0.35 -0.51 4.01 4.10 3h3qB1 TRP 562 H 0.33 0.28 0.22 -0.55 7.97 8.26 3h3qB1 TRP 562 HA 0.05 0.13 0.66 -0.75 4.62 4.71 3h3qB1 TRP 562 HB2 0.04 0.03 -0.09 -0.04 3.23 3.17 3h3qB1 TRP 562 HB3 0.06 -0.04 0.04 -0.04 3.23 3.24 3h3qB1 TRP 562 HD1 0.01 0.04 0.02 -0.04 7.22 7.25 3h3qB1 TRP 562 HE1 0.00 -0.01 0.01 -0.04 10.20 10.16 3h3qB1 TRP 562 HE3 0.07 0.03 -0.45 -0.04 7.59 7.20 3h3qB1 TRP 562 HZ2 0.00 -0.03 -0.03 -0.04 7.44 7.34 3h3qB1 TRP 562 HZ3 0.05 0.02 -0.08 -0.04 7.13 7.08 3h3qB1 TRP 562 HH2 0.01 -0.03 -0.05 -0.04 7.19 7.07 3h3qB1 ALA 563 H -0.85 0.29 0.16 -0.55 8.40 7.45 3h3qB1 ALA 563 HA -0.09 0.13 0.37 -0.75 4.34 3.99 3h3qB1 ALA 563 HB3 -0.11 0.04 -0.00 -0.04 1.41 1.30 3h3qB1 PRO 564 HA -0.65 0.10 0.55 -0.51 4.44 3.94 3h3qB1 PRO 564 HB2 -0.13 -0.18 0.06 -0.04 2.28 1.98 3h3qB1 PRO 564 HB3 -0.02 0.08 0.14 -0.04 2.02 2.18 3h3qB1 PRO 564 HG2 0.02 0.06 0.11 -0.04 2.03 2.18 3h3qB1 PRO 564 HG3 0.17 0.10 0.10 -0.04 2.03 2.36 3h3qB1 PRO 564 HD2 -0.09 0.13 0.20 -0.04 3.68 3.88 3h3qB1 PRO 564 HD3 0.13 0.19 0.17 -0.04 3.65 4.10 3h3qB1 ALA 565 H -0.29 0.19 0.26 -0.55 8.40 8.02 3h3qB1 ALA 565 HA -0.29 0.13 0.46 -0.75 4.34 3.88 3h3qB1 ALA 565 HB3 -0.15 0.03 0.15 -0.04 1.41 1.40 3h3qB1 SER 566 H -0.12 0.11 -0.05 -0.55 8.46 7.86 3h3qB1 SER 566 HA -0.10 0.10 0.34 -0.75 4.49 4.08 3h3qB1 SER 566 HB2 -0.05 0.07 0.05 -0.04 3.95 3.98 3h3qB1 SER 566 HB3 -0.05 0.03 0.09 -0.04 3.93 3.96 3h3qB1 VAL 567 H -0.18 0.12 -0.46 -0.55 8.24 7.17 3h3qB1 VAL 567 HA -0.10 0.10 0.52 -0.75 4.13 3.90 3h3qB1 VAL 567 HB -0.24 0.11 0.12 -0.04 2.12 2.07 3h3qB1 VAL 567 HG13 -0.15 0.02 -0.09 -0.04 0.97 0.71 3h3qB1 VAL 567 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 3h3qB1 LEU 568 H -0.38 0.48 -0.04 -0.55 8.37 7.88 3h3qB1 LEU 568 HA -0.63 0.06 0.43 -0.75 4.35 3.45 3h3qB1 LEU 568 HB2 -0.36 0.06 0.16 -0.04 1.64 1.46 3h3qB1 LEU 568 HB3 -0.38 0.02 -0.01 -0.04 1.64 1.23 3h3qB1 LEU 568 HG -0.73 0.03 -0.10 -0.04 1.64 0.80 3h3qB1 LEU 568 HD13 -0.39 -0.00 -0.05 -0.04 0.93 0.44 3h3qB1 LEU 568 HD23 -1.20 0.01 -0.06 -0.04 0.89 -0.40 3h3qB1 ARG 569 H -0.19 0.56 -0.08 -0.55 8.46 8.20 3h3qB1 ARG 569 HA -0.08 0.06 0.47 -0.75 4.34 4.03 3h3qB1 ARG 569 HB2 -0.09 0.02 0.09 -0.04 1.90 1.87 3h3qB1 ARG 569 HB3 -0.06 -0.00 -0.00 -0.04 1.80 1.69 3h3qB1 ARG 569 HG2 -0.09 0.01 0.01 -0.04 1.67 1.55 3h3qB1 ARG 569 HG3 -0.13 0.03 0.04 -0.04 1.67 1.57 3h3qB1 ARG 569 HD2 -0.10 -0.07 -0.14 -0.04 3.22 2.87 3h3qB1 ARG 569 HD3 -0.07 0.02 -0.04 -0.04 3.22 3.08 3h3qB1 ALA 570 H -0.10 0.38 -0.29 -0.55 8.40 7.85 3h3qB1 ALA 570 HA -0.02 0.04 0.50 -0.75 4.34 4.11 3h3qB1 ALA 570 HB3 -0.03 0.01 0.12 -0.04 1.41 1.48 3h3qB1 VAL 571 H -0.09 0.50 -0.16 -0.55 8.24 7.94 3h3qB1 VAL 571 HA 0.02 0.05 0.57 -0.75 4.13 4.02 3h3qB1 VAL 571 HB 0.09 0.07 0.10 -0.04 2.12 2.35 3h3qB1 VAL 571 HG13 -0.04 -0.00 0.11 -0.04 0.97 0.99 3h3qB1 VAL 571 HG23 0.07 -0.03 -0.17 -0.04 0.95 0.78 3h3qB1 ALA 572 H -0.02 0.56 -0.14 -0.55 8.40 8.25 3h3qB1 ALA 572 HA 0.20 -0.02 0.52 -0.75 4.34 4.29 3h3qB1 ALA 572 HB3 0.12 0.05 0.06 -0.04 1.41 1.60 3h3qB1 LYS 573 H 0.05 0.45 -0.21 -0.55 8.42 8.16 3h3qB1 LYS 573 HA 0.09 -0.00 0.36 -0.75 4.32 4.02 3h3qB1 LYS 573 HB2 0.02 0.09 0.16 -0.04 1.87 2.10 3h3qB1 LYS 573 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.72 3h3qB1 LYS 573 HG2 0.03 -0.05 -0.05 -0.04 1.46 1.35 3h3qB1 LYS 573 HG3 0.03 0.01 0.00 -0.04 1.46 1.46 3h3qB1 LYS 573 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.59 3h3qB1 LYS 573 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 3h3qB1 LYS 573 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 3h3qB1 LYS 573 HE3 0.00 0.08 -0.01 -0.04 2.99 3.02 3h3qB1 ARG 574 H 0.04 0.37 -0.30 -0.55 8.46 8.01 3h3qB1 ARG 574 HA 0.04 0.06 0.64 -0.75 4.34 4.33 3h3qB1 ARG 574 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 3h3qB1 ARG 574 HB3 0.03 0.04 0.19 -0.04 1.80 2.02 3h3qB1 ARG 574 HG2 0.04 -0.03 -0.20 -0.04 1.67 1.44 3h3qB1 ARG 574 HG3 0.03 -0.04 0.03 -0.04 1.67 1.66 3h3qB1 ARG 574 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 3h3qB1 ARG 574 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.19 3h3qB1 GLU 575 H 0.02 0.73 0.06 -0.55 8.60 8.86 3h3qB1 GLU 575 HA 0.03 0.01 0.23 -0.75 4.29 3.80 3h3qB1 GLU 575 HB2 -0.17 0.11 0.12 -0.04 2.09 2.11 3h3qB1 GLU 575 HB3 -0.13 -0.09 -0.02 -0.04 1.99 1.71 3h3qB1 GLU 575 HG2 0.01 0.07 0.12 -0.04 2.34 2.51 3h3qB1 GLU 575 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.26 3h3qB1 TYR 576 H 0.12 0.53 -0.00 -0.55 8.29 8.39 3h3qB1 TYR 576 HA 0.26 0.01 0.51 -0.75 4.56 4.59 3h3qB1 TYR 576 HB2 0.11 0.20 0.08 -0.04 3.06 3.42 3h3qB1 TYR 576 HB3 0.18 -0.07 -0.07 -0.04 2.98 2.98 3h3qB1 TYR 576 HD2 0.18 0.08 0.03 -0.04 7.15 7.40 3h3qB1 TYR 576 HE2 0.13 -0.01 -0.05 -0.04 6.85 6.88 3h3qB1 PRO 577 HA 0.02 -0.00 0.40 -0.51 4.44 4.34 3h3qB1 PRO 577 HB2 0.03 0.08 -0.02 -0.04 2.28 2.34 3h3qB1 PRO 577 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.93 3h3qB1 PRO 577 HG2 0.06 0.39 0.09 -0.04 2.03 2.53 3h3qB1 PRO 577 HG3 0.06 -0.07 -0.01 -0.04 2.03 1.97 3h3qB1 PRO 577 HD2 0.14 0.17 -0.42 -0.04 3.68 3.54 3h3qB1 PRO 577 HD3 0.23 0.08 0.02 -0.04 3.65 3.94 3h3qB1 LYS 578 H 0.08 0.44 -0.28 -0.55 8.42 8.12 3h3qB1 LYS 578 HA 0.05 -0.02 0.36 -0.75 4.32 3.96 3h3qB1 LYS 578 HB2 0.06 0.10 0.11 -0.04 1.87 2.10 3h3qB1 LYS 578 HB3 0.09 0.07 0.12 -0.04 1.79 2.03 3h3qB1 LYS 578 HG2 0.10 -0.02 -0.21 -0.04 1.46 1.29 3h3qB1 LYS 578 HG3 0.06 -0.05 0.00 -0.04 1.46 1.44 3h3qB1 LYS 578 HD2 0.05 0.01 -0.05 -0.04 1.69 1.66 3h3qB1 LYS 578 HD3 0.06 -0.01 -0.07 -0.04 1.68 1.63 3h3qB1 LYS 578 HE2 0.07 0.00 -0.06 -0.04 2.99 2.96 3h3qB1 LYS 578 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.94 3h3qB1 PHE 579 H 0.24 0.66 -0.15 -0.55 8.34 8.53 3h3qB1 PHE 579 HA 0.15 0.01 0.50 -0.75 4.62 4.53 3h3qB1 PHE 579 HB2 0.13 -0.09 0.08 -0.04 3.15 3.23 3h3qB1 PHE 579 HB3 0.03 0.24 0.20 -0.04 3.06 3.49 3h3qB1 PHE 579 HD2 0.20 0.04 -0.02 -0.04 7.28 7.45 3h3qB1 PHE 579 HE2 -1.02 -0.01 -0.12 -0.04 7.38 6.19 3h3qB1 PHE 579 HZ -0.61 -0.02 -0.13 -0.04 7.32 6.52 3h3qB1 LEU 580 H -0.21 0.60 -0.14 -0.55 8.37 8.07 3h3qB1 LEU 580 HA -0.99 -0.03 0.24 -0.75 4.35 2.82 3h3qB1 LEU 580 HB2 -0.16 0.10 0.13 -0.04 1.64 1.67 3h3qB1 LEU 580 HB3 -0.15 -0.07 -0.08 -0.04 1.64 1.31 3h3qB1 LEU 580 HG -0.49 0.06 -0.02 -0.04 1.64 1.14 3h3qB1 LEU 580 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3h3qB1 LEU 580 HD23 -0.42 -0.02 -0.09 -0.04 0.89 0.32 3h3qB1 LYS 581 H -0.08 0.62 -0.19 -0.55 8.42 8.22 3h3qB1 LYS 581 HA 0.01 -0.03 0.41 -0.75 4.32 3.96 3h3qB1 LYS 581 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 3h3qB1 LYS 581 HB3 0.00 0.13 0.14 -0.04 1.79 2.03 3h3qB1 LYS 581 HG2 0.01 0.01 -0.14 -0.04 1.46 1.29 3h3qB1 LYS 581 HG3 0.01 -0.07 0.02 -0.04 1.46 1.38 3h3qB1 LYS 581 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3h3qB1 LYS 581 HD3 0.01 0.04 -0.03 -0.04 1.68 1.65 3h3qB1 LYS 581 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 3h3qB1 LYS 581 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 3h3qB1 ARG 582 H 0.04 0.59 -0.01 -0.55 8.46 8.53 3h3qB1 ARG 582 HA 0.06 -0.01 0.45 -0.75 4.34 4.08 3h3qB1 ARG 582 HB2 0.11 -0.01 0.13 -0.04 1.90 2.10 3h3qB1 ARG 582 HB3 0.21 0.07 0.17 -0.04 1.80 2.20 3h3qB1 ARG 582 HG2 0.25 0.02 -0.14 -0.04 1.67 1.76 3h3qB1 ARG 582 HG3 0.13 -0.09 0.05 -0.04 1.67 1.72 3h3qB1 ARG 582 HD2 0.11 -0.09 -0.00 -0.04 3.22 3.19 3h3qB1 ARG 582 HD3 0.18 0.02 0.01 -0.04 3.22 3.39 3h3qB1 PHE 583 H 0.06 0.81 -0.06 -0.55 8.34 8.60 3h3qB1 PHE 583 HA -0.15 0.03 0.37 -0.75 4.62 4.12 3h3qB1 PHE 583 HB2 -0.44 -0.00 -0.00 -0.04 3.15 2.66 3h3qB1 PHE 583 HB3 -0.61 0.07 0.02 -0.04 3.06 2.50 3h3qB1 PHE 583 HD2 -1.42 0.02 -0.16 -0.04 7.28 5.67 3h3qB1 PHE 583 HE2 -0.27 0.03 -0.37 -0.04 7.38 6.72 3h3qB1 PHE 583 HZ 0.07 0.17 -0.04 -0.04 7.32 7.47 3h3qB1 THR 584 H -0.14 0.64 -0.15 -0.55 8.28 8.08 3h3qB1 THR 584 HA -0.51 -0.02 0.39 -0.75 4.39 3.50 3h3qB1 THR 584 HB -0.28 -0.10 0.00 -0.04 4.32 3.91 3h3qB1 THR 584 HG23 -0.11 0.00 -0.03 -0.04 1.22 1.04 3h3qB1 SER 585 H -0.10 0.59 -0.20 -0.55 8.46 8.20 3h3qB1 SER 585 HA -0.12 -0.02 0.45 -0.75 4.49 4.04 3h3qB1 SER 585 HB2 -0.01 0.13 0.11 -0.04 3.95 4.14 3h3qB1 SER 585 HB3 -0.04 -0.08 0.05 -0.04 3.93 3.83 3h3qB1 TYR 586 H -0.05 0.55 -0.26 -0.55 8.29 7.97 3h3qB1 TYR 586 HA -0.13 0.01 0.42 -0.75 4.56 4.11 3h3qB1 TYR 586 HB2 -0.00 0.10 0.07 -0.04 3.06 3.19 3h3qB1 TYR 586 HB3 -0.33 0.18 0.15 -0.04 2.98 2.93 3h3qB1 TYR 586 HD2 -0.15 0.02 -0.13 -0.04 7.15 6.86 3h3qB1 TYR 586 HE2 0.25 -0.02 -0.08 -0.04 6.85 6.97 3h3qB1 VAL 587 H -0.52 0.52 -0.12 -0.55 8.24 7.58 3h3qB1 VAL 587 HA -0.97 0.02 0.43 -0.75 4.13 2.86 3h3qB1 VAL 587 HB -0.49 0.10 0.04 -0.04 2.12 1.74 3h3qB1 VAL 587 HG13 -0.34 -0.03 -0.24 -0.04 0.97 0.32 3h3qB1 VAL 587 HG23 -0.90 0.07 -0.02 -0.04 0.95 0.05 3h3qB1 GLN 588 H -0.31 0.58 -0.19 -0.55 8.47 8.01 3h3qB1 GLN 588 HA -0.21 0.00 0.34 -0.75 4.36 3.74 3h3qB1 GLN 588 HB2 -0.17 0.09 0.20 -0.04 2.15 2.23 3h3qB1 GLN 588 HB3 -0.14 -0.05 0.01 -0.04 2.02 1.80 3h3qB1 GLN 588 HG2 -0.15 0.10 -0.00 -0.04 2.40 2.30 3h3qB1 GLN 588 HG3 -0.20 0.02 -0.00 -0.04 2.39 2.17 3h3qB1 GLN 588 HE21 -0.09 -0.13 0.07 -0.04 6.97 6.79 3h3qB1 GLN 588 HE22 -0.11 0.55 0.11 -0.04 7.69 8.19 3h3qB1 GLU 589 H -0.24 0.56 -0.22 -0.55 8.60 8.15 3h3qB1 GLU 589 HA -0.14 -0.00 0.49 -0.75 4.29 3.88 3h3qB1 GLU 589 HB2 -0.20 0.12 0.17 -0.04 2.09 2.13 3h3qB1 GLU 589 HB3 -0.13 -0.05 -0.03 -0.04 1.99 1.74 3h3qB1 GLU 589 HG2 -0.08 -0.07 0.03 -0.04 2.34 2.18 3h3qB1 GLU 589 HG3 -0.10 0.06 0.05 -0.04 2.34 2.31 3h3qB1 LYS 590 H -0.51 0.68 -0.01 -0.55 8.42 8.02 3h3qB1 LYS 590 HA -0.23 0.05 0.63 -0.75 4.32 4.02 3h3qB1 LYS 590 HB2 -0.89 0.04 0.11 -0.04 1.87 1.09 3h3qB1 LYS 590 HB3 -0.24 -0.08 -0.00 -0.04 1.79 1.42 3h3qB1 LYS 590 HG2 -1.04 0.10 0.04 -0.04 1.46 0.52 3h3qB1 LYS 590 HG3 -1.09 -0.07 -0.04 -0.04 1.46 0.21 3h3qB1 LYS 590 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.56 3h3qB1 LYS 590 HD3 -0.11 0.00 0.06 -0.04 1.68 1.59 3h3qB1 LYS 590 HE2 -0.14 0.06 -0.09 -0.04 2.99 2.77 3h3qB1 LYS 590 HE3 -0.19 0.01 -0.05 -0.04 2.99 2.72 3h3qB1 THR 591 H -0.28 0.48 -0.25 -0.55 8.28 7.68 3h3qB1 THR 591 HA -0.09 0.12 0.77 -0.75 4.39 4.44 3h3qB1 THR 591 HB -0.12 -0.09 0.04 -0.04 4.32 4.10 3h3qB1 THR 591 HG23 -0.13 -0.04 -0.05 -0.04 1.22 0.96 3h3qB1 ALA 592 H -0.14 0.32 -0.12 -0.55 8.40 7.91 3h3qB1 ALA 592 HA -0.08 -0.09 0.42 -0.75 4.34 3.83 3h3qB1 ALA 592 HB3 -0.08 0.05 0.12 -0.04 1.41 1.45 3h3qB1 GLY 593 H -0.05 0.06 0.21 -0.55 8.43 8.10 3h3qB1 GLY 593 HA2 -0.03 -0.09 0.37 -0.51 4.01 3.74 3h3qB1 GLY 593 HA3 -0.04 0.07 0.37 -0.51 4.01 3.90 3h3qB1 LYS 594 H -0.06 0.53 -0.45 -0.55 8.42 7.89 3h3qB1 LYS 594 HA -0.03 0.08 0.71 -0.75 4.32 4.33 3h3qB1 LYS 594 HB2 -0.06 0.19 0.07 -0.04 1.87 2.03 3h3qB1 LYS 594 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.72 3h3qB1 LYS 594 HG2 -0.03 -0.10 -0.04 -0.04 1.46 1.25 3h3qB1 LYS 594 HG3 -0.04 0.17 -0.19 -0.04 1.46 1.36 3h3qB1 LYS 594 HD2 -0.03 0.11 0.12 -0.04 1.69 1.86 3h3qB1 LYS 594 HD3 -0.02 -0.12 0.02 -0.04 1.68 1.52 3h3qB1 LYS 594 HE2 -0.01 -0.14 0.01 -0.04 2.99 2.81 3h3qB1 LYS 594 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 3h3qB1 PRO 595 HA -0.02 -0.01 0.41 -0.51 4.44 4.31 3h3qB1 PRO 595 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.19 3h3qB1 PRO 595 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 3h3qB1 PRO 595 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 3h3qB1 PRO 595 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 3h3qB1 PRO 595 HD2 -0.03 0.10 0.17 -0.04 3.68 3.88 3h3qB1 PRO 595 HD3 -0.02 0.17 0.26 -0.04 3.65 4.02 3h3qB1 ILE 596 H -0.05 0.08 0.13 -0.55 8.25 7.86 3h3qB1 ILE 596 HA -0.22 0.15 0.34 -0.75 4.18 3.69 3h3qB1 ILE 596 HB -0.31 -0.02 0.02 -0.04 1.89 1.54 3h3qB1 ILE 596 HG12 -0.20 0.06 -0.11 -0.04 1.49 1.20 3h3qB1 ILE 596 HG13 -0.10 0.06 -0.02 -0.04 1.21 1.11 3h3qB1 ILE 596 HG23 -1.15 -0.04 -0.37 -0.04 0.93 -0.67 3h3qB1 ILE 596 HD13 -0.01 -0.03 -0.29 -0.04 0.88 0.51 3h3qB1 LEU 597 H -0.26 0.18 0.09 -0.55 8.37 7.83 3h3qB1 LEU 597 HA -0.08 0.15 0.71 -0.75 4.35 4.37 3h3qB1 LEU 597 HB2 -0.18 0.10 0.02 -0.04 1.64 1.54 3h3qB1 LEU 597 HB3 -0.28 -0.11 0.14 -0.04 1.64 1.35 3h3qB1 LEU 597 HG -0.50 0.02 -0.25 -0.04 1.64 0.87 3h3qB1 LEU 597 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 3h3qB1 LEU 597 HD23 -0.63 -0.01 -0.12 -0.04 0.89 0.09 3h3qB1 PHE 598 H 0.18 0.24 -0.11 -0.55 8.34 8.10 3h3qB1 PHE 598 HA 0.07 0.07 0.39 -0.75 4.62 4.39 3h3qB1 PHE 598 HB2 0.08 0.06 0.04 -0.04 3.15 3.28 3h3qB1 PHE 598 HB3 0.10 0.03 0.02 -0.04 3.06 3.17 3h3qB1 PHE 598 HD2 0.04 0.02 -0.07 -0.04 7.28 7.23 3h3qB1 PHE 598 HE2 0.01 0.03 -0.11 -0.04 7.38 7.28 3h3qB1 PHE 598 HZ 0.01 0.02 -0.15 -0.04 7.32 7.15