============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 2 1.000 -15.696 28.508 20.893 -99.200 -91.000 PHE 7 1.000 -23.289 22.109 14.061 -99.200 -91.000 TYR 9 0.840 -32.864 16.370 14.578 -99.200 -91.000 TYR 20 0.840 -30.759 12.244 7.606 -99.200 -91.000 PHE 35 1.000 -27.462 17.677 13.944 -99.200 -91.000 HIS 38 0.900 -13.118 20.911 18.170 -99.200 -91.000 TRP 42 1.040 -18.825 13.184 13.160 -99.200 -91.000 TRP6 42 1.020 -20.204 13.857 11.355 -99.200 -91.000 PHE 50 1.000 -29.273 3.551 15.623 -99.200 -91.000 TYR 71 0.840 -37.476 7.566 33.972 -99.200 -91.000 TYR 72 0.840 -35.690 0.185 31.679 -99.200 -91.000 TYR 76 0.840 -34.502 11.421 26.558 -99.200 -91.000 TYR 86 0.840 -28.701 13.797 23.074 -99.200 -91.000 PHE 94 1.000 -18.451 17.483 23.824 -99.200 -91.000 TYR 98 0.840 -12.304 24.793 24.324 -99.200 -91.000 PHE 116 1.000 -0.905 2.216 14.346 -99.200 -91.000 TRP 117 1.040 -5.237 5.087 9.756 -99.200 -91.000 TRP6 117 1.020 -5.178 5.515 7.433 -99.200 -91.000 TYR 143 0.840 -24.545 4.167 2.845 -99.200 -91.000 PHE 162 1.000 -26.343 9.255 31.569 -99.200 -91.000 PHE 167 1.000 -19.439 -0.441 16.658 -99.200 -91.000 HIS 169 0.900 -9.007 -6.382 14.373 -99.200 -91.000 TYR 179 0.840 -2.742 -1.341 17.112 -99.200 -91.000 TYR 184 0.840 -19.853 4.699 17.945 -99.200 -91.000 PHE 187 1.000 -24.329 13.244 29.071 -99.200 -91.000 PHE 191 1.000 -34.169 11.877 31.310 -99.200 -91.000 PHE 193 1.000 -27.549 9.373 37.527 -99.200 -91.000 PHE 195 1.000 -24.917 14.839 45.313 -99.200 -91.000 PHE 212 1.000 -26.863 19.863 48.453 -99.200 -91.000 HIS 222 0.900 -17.010 8.618 35.630 -99.200 -91.000 HIS 226 0.900 -14.532 5.295 32.201 -99.200 -91.000 HIS 229 0.900 -8.594 6.473 31.457 -99.200 -91.000 TYR 232 0.840 -4.163 9.584 23.437 -99.200 -91.000 PHE 242 1.000 -6.372 -2.241 42.282 -99.200 -91.000 TYR 249 0.840 -13.176 -3.518 57.825 -99.200 -91.000 TYR 250 0.840 -18.951 -7.683 59.752 -99.200 -91.000 PHE 259 1.000 -5.361 0.133 37.957 -99.200 -91.000 PHE 265 1.000 -14.852 10.153 42.712 -99.200 -91.000 HIS 268 0.900 -9.419 12.246 50.229 -99.200 -91.000 PHE 272 1.000 -9.746 3.338 49.301 -99.200 -91.000 PHE 281 1.000 -2.628 -2.970 34.199 -99.200 -91.000 TYR 284 0.840 0.372 -4.747 28.586 -99.200 -91.000 TYR 285 0.840 -1.918 -0.100 28.768 -99.200 -91.000 TYR 286 0.840 8.785 2.942 27.422 -99.200 -91.000 PHE 289 1.000 1.375 4.958 24.114 -99.200 -91.000 TYR 311 0.840 -1.952 13.843 6.652 -99.200 -91.000 PHE 316 1.000 -1.764 6.890 13.407 -99.200 -91.000 TYR 320 0.840 0.114 6.196 19.562 -99.200 -91.000 PHE 330 1.000 7.934 8.622 13.168 -99.200 -91.000 PHE 337 1.000 4.414 6.206 28.257 -99.200 -91.000 TYR 341 0.840 0.229 5.450 31.902 -99.200 -91.000 TYR 348 0.840 -6.550 14.949 30.665 -99.200 -91.000 PHE 353 1.000 -12.758 17.459 33.729 -99.200 -91.000 PHE 356 1.000 -9.161 23.016 36.828 -99.200 -91.000 PHE 357 1.000 -16.883 21.205 35.192 -99.200 -91.000 PHE 365 1.000 -17.355 4.776 41.001 -99.200 -91.000 PHE 368 1.000 -24.560 3.322 48.778 -99.200 -91.000 PHE 373 1.000 -34.406 15.310 41.705 -99.200 -91.000 TYR 383 0.840 -25.614 23.539 33.412 -99.200 -91.000 TYR 386 0.840 -16.969 31.269 32.007 -99.200 -91.000 PHE 389 1.000 -28.569 22.228 37.141 -99.200 -91.000 PHE 400 1.000 -21.086 23.741 46.729 -99.200 -91.000 PHE 412 1.000 -31.892 20.416 39.960 -99.200 -91.000 PHE 418 1.000 -32.366 6.081 41.162 -99.200 -91.000 HIS 422 0.900 -28.904 2.158 46.482 -99.200 -91.000 HIS 423 0.900 -28.999 -1.457 44.685 -99.200 -91.000 HIS 424 0.900 -22.140 3.209 42.275 -99.200 -91.000 HIS 425 0.900 -25.943 4.343 36.802 -99.200 -91.000 HIS 426 0.900 -19.292 0.858 37.699 -99.200 -91.000 HIS 427 0.900 -19.371 4.060 33.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtfB1 PRO 430 HA -0.09 -0.05 0.06 -0.51 4.44 3.84 1xtfB1 PRO 430 HB2 -0.73 0.08 -0.01 -0.04 2.28 1.57 1xtfB1 PRO 430 HB3 -0.42 -0.06 0.07 -0.04 2.02 1.57 1xtfB1 PRO 430 HG2 -1.13 0.01 -0.06 -0.04 2.03 0.81 1xtfB1 PRO 430 HG3 -0.27 -0.04 -0.05 -0.04 2.03 1.63 1xtfB1 PRO 430 HD2 -0.98 -0.03 -0.10 -0.04 3.68 2.54 1xtfB1 PRO 430 HD3 -0.35 0.01 -0.07 -0.04 3.65 3.20 1xtfB1 PHE 431 H -1.24 0.07 0.03 -0.55 8.34 6.64 1xtfB1 PHE 431 HA -0.23 -0.01 0.32 -0.75 4.62 3.95 1xtfB1 PHE 431 HB2 -0.88 0.01 0.08 -0.04 3.15 2.32 1xtfB1 PHE 431 HB3 -0.28 -0.02 0.03 -0.04 3.06 2.75 1xtfB1 PHE 431 HD2 0.07 -0.03 -0.22 -0.04 7.28 7.06 1xtfB1 PHE 431 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.29 1xtfB1 PHE 431 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.26 1xtfB1 VAL 432 H -0.55 0.11 0.15 -0.55 8.24 7.41 1xtfB1 VAL 432 HA -0.03 0.31 0.89 -0.75 4.13 4.55 1xtfB1 VAL 432 HB -0.18 -0.09 0.17 -0.04 2.12 1.98 1xtfB1 VAL 432 HG13 0.08 0.03 0.05 -0.04 0.97 1.10 1xtfB1 VAL 432 HG23 -0.13 0.02 0.03 -0.04 0.95 0.83 1xtfB1 ASN 433 H 0.03 0.22 0.10 -0.55 8.53 8.33 1xtfB1 ASN 433 HA 0.16 0.07 0.34 -0.75 4.76 4.58 1xtfB1 ASN 433 HB2 0.01 -0.00 0.10 -0.04 2.88 2.95 1xtfB1 ASN 433 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.77 1xtfB1 ASN 433 HD21 0.04 0.00 -0.02 -0.04 7.03 7.01 1xtfB1 ASN 433 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.71 1xtfB1 LYS 434 H -0.12 0.12 -0.07 -0.55 8.42 7.79 1xtfB1 LYS 434 HA -0.15 0.22 1.02 -0.75 4.32 4.65 1xtfB1 LYS 434 HB2 -0.38 0.03 -0.05 -0.04 1.87 1.43 1xtfB1 LYS 434 HB3 -0.21 -0.01 -0.06 -0.04 1.79 1.47 1xtfB1 LYS 434 HG2 -0.27 -0.03 0.01 -0.04 1.46 1.12 1xtfB1 LYS 434 HG3 -1.23 0.01 -0.15 -0.04 1.46 0.05 1xtfB1 LYS 434 HD2 -0.50 0.03 -0.08 -0.04 1.69 1.09 1xtfB1 LYS 434 HD3 -0.57 0.01 -0.12 -0.04 1.68 0.96 1xtfB1 LYS 434 HE2 -0.17 0.00 -0.05 -0.04 2.99 2.73 1xtfB1 LYS 434 HE3 -0.12 -0.00 -0.04 -0.04 2.99 2.79 1xtfB1 GLN 435 H -0.18 0.13 0.10 -0.55 8.47 7.98 1xtfB1 GLN 435 HA -0.08 0.11 0.59 -0.75 4.36 4.22 1xtfB1 GLN 435 HB2 -0.07 -0.04 0.10 -0.04 2.15 2.10 1xtfB1 GLN 435 HB3 -0.05 0.03 0.02 -0.04 2.02 1.98 1xtfB1 GLN 435 HG2 -0.08 -0.03 0.10 -0.04 2.40 2.35 1xtfB1 GLN 435 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.32 1xtfB1 GLN 435 HE21 -0.05 0.03 -0.03 -0.04 6.97 6.87 1xtfB1 GLN 435 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 1xtfB1 PHE 436 H 0.12 0.20 0.14 -0.55 8.34 8.26 1xtfB1 PHE 436 HA 0.01 0.12 0.66 -0.75 4.62 4.65 1xtfB1 PHE 436 HB2 -0.11 -0.01 0.03 -0.04 3.15 3.02 1xtfB1 PHE 436 HB3 -0.08 0.02 -0.14 -0.04 3.06 2.82 1xtfB1 PHE 436 HD2 0.08 0.01 -0.04 -0.04 7.28 7.29 1xtfB1 PHE 436 HE2 -0.05 -0.02 -0.07 -0.04 7.38 7.20 1xtfB1 PHE 436 HZ -0.11 0.10 -0.01 -0.04 7.32 7.26 1xtfB1 ASN 437 H 0.17 0.26 0.17 -0.55 8.53 8.59 1xtfB1 ASN 437 HA 0.05 0.19 0.84 -0.75 4.76 5.08 1xtfB1 ASN 437 HB2 0.08 -0.06 0.11 -0.04 2.88 2.97 1xtfB1 ASN 437 HB3 0.07 -0.07 0.07 -0.04 2.79 2.82 1xtfB1 ASN 437 HD21 0.00 0.05 -0.10 -0.04 7.03 6.94 1xtfB1 ASN 437 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 1xtfB1 TYR 438 H 0.12 0.16 0.12 -0.55 8.29 8.15 1xtfB1 TYR 438 HA 0.02 0.14 0.27 -0.75 4.56 4.24 1xtfB1 TYR 438 HB2 -0.06 -0.01 0.00 -0.04 3.06 2.95 1xtfB1 TYR 438 HB3 0.04 -0.03 0.07 -0.04 2.98 3.01 1xtfB1 TYR 438 HD2 0.05 -0.02 -0.10 -0.04 7.15 7.04 1xtfB1 TYR 438 HE2 0.19 0.04 -0.00 -0.04 6.85 7.04 1xtfB1 LYS 439 H 0.14 -0.08 -0.44 -0.55 8.42 7.48 1xtfB1 LYS 439 HA 0.06 0.10 0.42 -0.75 4.32 4.15 1xtfB1 LYS 439 HB2 0.08 -0.04 -0.04 -0.04 1.87 1.83 1xtfB1 LYS 439 HB3 0.07 0.03 -0.05 -0.04 1.79 1.80 1xtfB1 LYS 439 HG2 0.14 -0.09 -0.03 -0.04 1.46 1.44 1xtfB1 LYS 439 HG3 0.08 0.01 -0.03 -0.04 1.46 1.49 1xtfB1 LYS 439 HD2 0.10 0.05 -0.01 -0.04 1.69 1.78 1xtfB1 LYS 439 HD3 0.18 0.02 -0.09 -0.04 1.68 1.75 1xtfB1 LYS 439 HE2 0.11 -0.05 -0.07 -0.04 2.99 2.95 1xtfB1 LYS 439 HE3 0.08 0.02 -0.03 -0.04 2.99 3.02 1xtfB1 ASP 440 H 0.11 0.06 -0.17 -0.55 8.40 7.85 1xtfB1 ASP 440 HA 0.06 -0.01 0.34 -0.75 4.63 4.27 1xtfB1 ASP 440 HB2 0.23 0.08 0.03 -0.04 2.71 3.00 1xtfB1 ASP 440 HB3 0.10 0.07 0.02 -0.04 2.70 2.85 1xtfB1 PRO 441 HA 0.03 0.08 0.56 -0.51 4.44 4.60 1xtfB1 PRO 441 HB2 0.02 0.10 0.03 -0.04 2.28 2.39 1xtfB1 PRO 441 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 1xtfB1 PRO 441 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 1xtfB1 PRO 441 HG3 0.02 0.00 0.06 -0.04 2.03 2.07 1xtfB1 PRO 441 HD2 0.04 0.03 0.19 -0.04 3.68 3.89 1xtfB1 PRO 441 HD3 0.03 0.09 0.17 -0.04 3.65 3.90 1xtfB1 VAL 442 H 0.04 0.07 0.15 -0.55 8.24 7.95 1xtfB1 VAL 442 HA -0.03 0.13 0.37 -0.75 4.13 3.84 1xtfB1 VAL 442 HB 0.07 -0.01 0.15 -0.04 2.12 2.29 1xtfB1 VAL 442 HG13 0.06 0.02 0.03 -0.04 0.97 1.04 1xtfB1 VAL 442 HG23 0.13 0.00 -0.05 -0.04 0.95 1.00 1xtfB1 ASN 443 H 0.02 0.50 0.40 -0.55 8.53 8.90 1xtfB1 ASN 443 HA 0.02 0.22 0.83 -0.75 4.76 5.07 1xtfB1 ASN 443 HB2 0.02 -0.01 0.21 -0.04 2.88 3.06 1xtfB1 ASN 443 HB3 0.02 0.15 -0.05 -0.04 2.79 2.86 1xtfB1 ASN 443 HD21 0.07 -0.05 -0.04 -0.04 7.03 6.96 1xtfB1 ASN 443 HD22 0.03 0.12 -0.02 -0.04 7.74 7.83 1xtfB1 GLY 444 H 0.04 0.21 0.18 -0.55 8.43 8.31 1xtfB1 GLY 444 HA2 0.07 0.07 0.31 -0.51 4.01 3.95 1xtfB1 GLY 444 HA3 0.05 0.07 0.31 -0.51 4.01 3.93 1xtfB1 VAL 445 H 0.05 -0.05 -0.96 -0.55 8.24 6.73 1xtfB1 VAL 445 HA 0.09 0.22 0.78 -0.75 4.13 4.46 1xtfB1 VAL 445 HB 0.02 -0.24 0.16 -0.04 2.12 2.02 1xtfB1 VAL 445 HG13 0.01 0.01 -0.07 -0.04 0.97 0.89 1xtfB1 VAL 445 HG23 0.03 0.13 0.03 -0.04 0.95 1.10 1xtfB1 ASP 446 H 0.02 0.10 0.06 -0.55 8.40 8.03 1xtfB1 ASP 446 HA -0.36 0.28 0.93 -0.75 4.63 4.72 1xtfB1 ASP 446 HB2 -0.02 0.20 0.25 -0.04 2.71 3.09 1xtfB1 ASP 446 HB3 -0.09 0.02 0.01 -0.04 2.70 2.60 1xtfB1 ILE 447 H 0.02 0.00 -0.23 -0.55 8.25 7.50 1xtfB1 ILE 447 HA -0.31 0.38 0.83 -0.75 4.18 4.32 1xtfB1 ILE 447 HB -0.01 -0.13 0.12 -0.04 1.89 1.83 1xtfB1 ILE 447 HG12 0.20 0.11 -0.02 -0.04 1.49 1.74 1xtfB1 ILE 447 HG13 0.28 -0.17 -0.51 -0.04 1.21 0.77 1xtfB1 ILE 447 HG23 -0.34 0.03 -0.27 -0.04 0.93 0.30 1xtfB1 ILE 447 HD13 0.28 0.03 -0.13 -0.04 0.88 1.02 1xtfB1 ALA 448 H -0.17 0.72 0.26 -0.55 8.40 8.66 1xtfB1 ALA 448 HA -0.04 0.02 0.67 -0.75 4.34 4.24 1xtfB1 ALA 448 HB3 0.09 0.02 -0.16 -0.04 1.41 1.32 1xtfB1 TYR 449 H 0.15 0.20 0.21 -0.55 8.29 8.29 1xtfB1 TYR 449 HA -0.05 0.30 0.70 -0.75 4.56 4.75 1xtfB1 TYR 449 HB2 -0.02 -0.01 0.12 -0.04 3.06 3.11 1xtfB1 TYR 449 HB3 -0.01 0.03 -0.06 -0.04 2.98 2.90 1xtfB1 TYR 449 HD2 -0.03 -0.02 -0.25 -0.04 7.15 6.81 1xtfB1 TYR 449 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.75 1xtfB1 ILE 450 H -0.01 0.53 0.35 -0.55 8.25 8.57 1xtfB1 ILE 450 HA -0.02 0.30 1.03 -0.75 4.18 4.73 1xtfB1 ILE 450 HB -0.23 0.01 -0.15 -0.04 1.89 1.48 1xtfB1 ILE 450 HG12 -0.14 0.11 -0.12 -0.04 1.49 1.30 1xtfB1 ILE 450 HG13 -0.14 -0.06 -0.53 -0.04 1.21 0.44 1xtfB1 ILE 450 HG23 -0.32 0.00 -0.47 -0.04 0.93 0.10 1xtfB1 ILE 450 HD13 -0.23 -0.00 -0.29 -0.04 0.88 0.31 1xtfB1 LYS 451 H -0.14 0.48 0.24 -0.55 8.42 8.45 1xtfB1 LYS 451 HA -0.18 0.14 0.75 -0.75 4.32 4.28 1xtfB1 LYS 451 HB2 -0.34 -0.05 0.02 -0.04 1.87 1.46 1xtfB1 LYS 451 HB3 -0.24 0.06 -0.10 -0.04 1.79 1.47 1xtfB1 LYS 451 HG2 -0.09 0.07 -0.27 -0.04 1.46 1.13 1xtfB1 LYS 451 HG3 -0.01 -0.07 -0.31 -0.04 1.46 1.03 1xtfB1 LYS 451 HD2 0.03 0.02 -0.08 -0.04 1.69 1.61 1xtfB1 LYS 451 HD3 -0.70 -0.07 -0.10 -0.04 1.68 0.78 1xtfB1 LYS 451 HE2 -0.22 -0.06 -0.09 -0.04 2.99 2.58 1xtfB1 LYS 451 HE3 -0.10 0.37 -0.11 -0.04 2.99 3.10 1xtfB1 ILE 452 H -0.18 0.14 0.01 -0.55 8.25 7.68 1xtfB1 ILE 452 HA -0.05 0.19 0.60 -0.75 4.18 4.17 1xtfB1 ILE 452 HB -0.01 -0.07 -0.02 -0.04 1.89 1.75 1xtfB1 ILE 452 HG12 0.27 0.09 -0.15 -0.04 1.49 1.66 1xtfB1 ILE 452 HG13 -0.04 -0.08 -0.20 -0.04 1.21 0.85 1xtfB1 ILE 452 HG23 0.08 0.02 -0.30 -0.04 0.93 0.69 1xtfB1 ILE 452 HD13 0.19 -0.01 -0.14 -0.04 0.88 0.88 1xtfB1 PRO 453 HA -0.24 -0.02 0.36 -0.51 4.44 4.04 1xtfB1 PRO 453 HB2 -0.28 -0.07 -0.01 -0.04 2.28 1.89 1xtfB1 PRO 453 HB3 -0.18 -0.02 0.00 -0.04 2.02 1.78 1xtfB1 PRO 453 HG2 -0.30 -0.03 0.20 -0.04 2.03 1.86 1xtfB1 PRO 453 HG3 -0.09 0.58 0.25 -0.04 2.03 2.73 1xtfB1 PRO 453 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 1xtfB1 PRO 453 HD3 -0.09 0.07 0.39 -0.04 3.65 3.99 1xtfB1 ASN 454 H -0.22 0.13 0.17 -0.55 8.53 8.06 1xtfB1 ASN 454 HA -0.54 0.19 0.91 -0.75 4.76 4.57 1xtfB1 ASN 454 HB2 -0.13 0.05 -0.08 -0.04 2.88 2.68 1xtfB1 ASN 454 HB3 -0.21 -0.03 -0.52 -0.04 2.79 1.99 1xtfB1 ASN 454 HD21 0.10 -0.14 -0.15 -0.04 7.03 6.80 1xtfB1 ASN 454 HD22 0.23 0.04 -0.18 -0.04 7.74 7.79 1xtfB1 ALA 455 H -0.08 0.12 0.08 -0.55 8.40 7.98 1xtfB1 ALA 455 HA -0.05 0.13 0.72 -0.75 4.34 4.39 1xtfB1 ALA 455 HB3 0.01 0.01 -0.05 -0.04 1.41 1.33 1xtfB1 GLY 456 H 0.01 0.09 0.12 -0.55 8.43 8.11 1xtfB1 GLY 456 HA2 -0.01 0.16 0.53 -0.51 4.01 4.17 1xtfB1 GLY 456 HA3 0.01 0.01 0.37 -0.51 4.01 3.89 1xtfB1 GLN 457 H 0.00 0.14 0.06 -0.55 8.47 8.12 1xtfB1 GLN 457 HA -0.04 0.20 0.72 -0.75 4.36 4.50 1xtfB1 GLN 457 HB2 0.00 -0.03 0.18 -0.04 2.15 2.27 1xtfB1 GLN 457 HB3 -0.00 0.06 0.14 -0.04 2.02 2.17 1xtfB1 GLN 457 HG2 -0.02 0.06 -0.05 -0.04 2.40 2.36 1xtfB1 GLN 457 HG3 -0.01 -0.07 -0.01 -0.04 2.39 2.25 1xtfB1 GLN 457 HE21 0.00 -0.02 0.00 -0.04 6.97 6.92 1xtfB1 GLN 457 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1xtfB1 MET 458 H -0.02 0.18 -0.38 -0.55 8.47 7.70 1xtfB1 MET 458 HA 0.06 0.00 0.34 -0.75 4.52 4.16 1xtfB1 MET 458 HB2 0.05 0.05 0.06 -0.04 2.15 2.27 1xtfB1 MET 458 HB3 0.04 -0.06 0.04 -0.04 2.03 2.01 1xtfB1 MET 458 HG2 -0.12 -0.03 -0.09 -0.04 2.63 2.35 1xtfB1 MET 458 HG3 -0.17 0.15 -0.59 -0.04 2.56 1.91 1xtfB1 MET 458 HE3 -0.75 0.04 -0.07 -0.04 2.10 1.29 1xtfB1 GLN 459 H 0.05 0.07 0.18 -0.55 8.47 8.23 1xtfB1 GLN 459 HA 0.02 0.15 0.74 -0.75 4.36 4.52 1xtfB1 GLN 459 HB2 0.04 0.05 0.09 -0.04 2.15 2.28 1xtfB1 GLN 459 HB3 0.04 -0.03 0.11 -0.04 2.02 2.10 1xtfB1 GLN 459 HG2 0.09 -0.08 0.15 -0.04 2.40 2.52 1xtfB1 GLN 459 HG3 0.09 0.08 0.07 -0.04 2.39 2.59 1xtfB1 GLN 459 HE21 0.06 -0.03 0.03 -0.04 6.97 7.00 1xtfB1 GLN 459 HE22 0.09 -0.01 0.05 -0.04 7.69 7.77 1xtfB1 PRO 460 HA -0.03 0.29 0.38 -0.51 4.44 4.57 1xtfB1 PRO 460 HB2 0.23 -0.08 -0.06 -0.04 2.28 2.32 1xtfB1 PRO 460 HB3 0.12 0.01 -0.09 -0.04 2.02 2.02 1xtfB1 PRO 460 HG2 0.02 -0.00 -0.04 -0.04 2.03 1.96 1xtfB1 PRO 460 HG3 0.01 0.03 -0.00 -0.04 2.03 2.02 1xtfB1 PRO 460 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 1xtfB1 PRO 460 HD3 0.06 0.16 0.15 -0.04 3.65 3.98 1xtfB1 VAL 461 H 0.02 0.41 0.38 -0.55 8.24 8.50 1xtfB1 VAL 461 HA 0.19 0.12 0.71 -0.75 4.13 4.39 1xtfB1 VAL 461 HB 0.09 0.01 0.03 -0.04 2.12 2.22 1xtfB1 VAL 461 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 1xtfB1 VAL 461 HG23 -0.11 0.01 -0.11 -0.04 0.95 0.69 1xtfB1 LYS 462 H -0.05 0.13 0.13 -0.55 8.42 8.08 1xtfB1 LYS 462 HA -0.84 0.15 0.59 -0.75 4.32 3.47 1xtfB1 LYS 462 HB2 -0.66 -0.05 0.08 -0.04 1.87 1.20 1xtfB1 LYS 462 HB3 -0.07 -0.01 0.11 -0.04 1.79 1.78 1xtfB1 LYS 462 HG2 -0.79 0.02 -0.17 -0.04 1.46 0.47 1xtfB1 LYS 462 HG3 -0.83 -0.04 -0.07 -0.04 1.46 0.49 1xtfB1 LYS 462 HD2 -0.36 -0.09 -0.03 -0.04 1.69 1.17 1xtfB1 LYS 462 HD3 -0.71 -0.00 0.01 -0.04 1.68 0.93 1xtfB1 LYS 462 HE2 -0.31 -0.01 -0.08 -0.04 2.99 2.54 1xtfB1 LYS 462 HE3 -0.33 -0.15 -0.13 -0.04 2.99 2.34 1xtfB1 ALA 463 H -0.40 0.77 0.45 -0.55 8.40 8.68 1xtfB1 ALA 463 HA 0.14 0.27 1.04 -0.75 4.34 5.04 1xtfB1 ALA 463 HB3 0.14 -0.02 -0.17 -0.04 1.41 1.32 1xtfB1 PHE 464 H 0.38 0.60 0.32 -0.55 8.34 9.09 1xtfB1 PHE 464 HA -0.27 0.28 1.09 -0.75 4.62 4.97 1xtfB1 PHE 464 HB2 -0.38 -0.05 0.12 -0.04 3.15 2.80 1xtfB1 PHE 464 HB3 -1.05 0.05 -0.02 -0.04 3.06 2.00 1xtfB1 PHE 464 HD2 -0.05 0.12 -0.02 -0.04 7.28 7.28 1xtfB1 PHE 464 HE2 0.06 0.11 -0.16 -0.04 7.38 7.36 1xtfB1 PHE 464 HZ -0.54 0.11 -0.03 -0.04 7.32 6.82 1xtfB1 LYS 465 H -0.71 0.68 0.21 -0.55 8.42 8.06 1xtfB1 LYS 465 HA -1.17 0.21 0.81 -0.75 4.32 3.41 1xtfB1 LYS 465 HB2 -3.13 0.00 0.00 -0.04 1.87 -1.29 1xtfB1 LYS 465 HB3 -0.86 -0.11 0.27 -0.04 1.79 1.05 1xtfB1 LYS 465 HG2 -0.50 -0.08 -0.19 -0.04 1.46 0.65 1xtfB1 LYS 465 HG3 -1.00 0.13 -0.06 -0.04 1.46 0.49 1xtfB1 LYS 465 HD2 -0.26 0.03 -0.06 -0.04 1.69 1.36 1xtfB1 LYS 465 HD3 -0.35 0.05 -0.07 -0.04 1.68 1.27 1xtfB1 LYS 465 HE2 -0.16 -0.04 -0.14 -0.04 2.99 2.60 1xtfB1 LYS 465 HE3 -0.10 -0.15 -0.00 -0.04 2.99 2.70 1xtfB1 ILE 466 H -0.40 0.36 0.27 -0.55 8.25 7.93 1xtfB1 ILE 466 HA -0.05 0.08 0.63 -0.75 4.18 4.08 1xtfB1 ILE 466 HB -0.14 -0.03 0.11 -0.04 1.89 1.79 1xtfB1 ILE 466 HG12 -0.33 0.04 -0.07 -0.04 1.49 1.10 1xtfB1 ILE 466 HG13 -0.33 0.10 -0.29 -0.04 1.21 0.64 1xtfB1 ILE 466 HG23 -0.33 0.01 -0.07 -0.04 0.93 0.50 1xtfB1 ILE 466 HD13 -0.71 -0.01 -0.12 -0.04 0.88 0.00 1xtfB1 HIS 467 H -0.24 0.39 -0.04 -0.55 8.41 7.98 1xtfB1 HIS 467 HA -0.11 0.01 0.46 -0.75 4.63 4.23 1xtfB1 HIS 467 HB2 -0.22 0.22 -0.36 -0.04 3.26 2.87 1xtfB1 HIS 467 HB3 -0.20 -0.01 -0.14 -0.04 3.20 2.80 1xtfB1 HIS 467 HD2 -0.06 0.26 -0.06 -0.04 6.97 7.06 1xtfB1 HIS 467 HE1 -0.05 -0.07 0.01 -0.04 7.75 7.59 1xtfB1 ASN 468 H -0.53 0.12 0.10 -0.55 8.53 7.67 1xtfB1 ASN 468 HA -0.08 -0.02 0.40 -0.75 4.76 4.31 1xtfB1 ASN 468 HB2 -0.15 -0.03 0.14 -0.04 2.88 2.80 1xtfB1 ASN 468 HB3 0.03 0.05 0.10 -0.04 2.79 2.92 1xtfB1 ASN 468 HD21 0.02 0.00 -0.03 -0.04 7.03 6.99 1xtfB1 ASN 468 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1xtfB1 LYS 469 H 0.06 0.09 0.20 -0.55 8.42 8.22 1xtfB1 LYS 469 HA 0.19 0.04 0.46 -0.75 4.32 4.25 1xtfB1 LYS 469 HB2 0.09 0.31 -0.07 -0.04 1.87 2.15 1xtfB1 LYS 469 HB3 0.10 -0.18 0.23 -0.04 1.79 1.90 1xtfB1 LYS 469 HG2 0.07 -0.12 -0.19 -0.04 1.46 1.17 1xtfB1 LYS 469 HG3 0.06 0.21 -0.05 -0.04 1.46 1.65 1xtfB1 LYS 469 HD2 0.12 -0.10 -0.04 -0.04 1.69 1.63 1xtfB1 LYS 469 HD3 0.13 0.01 0.08 -0.04 1.68 1.86 1xtfB1 LYS 469 HE2 0.08 0.05 -0.09 -0.04 2.99 3.00 1xtfB1 LYS 469 HE3 0.12 -0.03 -0.08 -0.04 2.99 2.96 1xtfB1 ILE 470 H -0.05 0.59 -0.41 -0.55 8.25 7.84 1xtfB1 ILE 470 HA 0.10 0.26 1.12 -0.75 4.18 4.91 1xtfB1 ILE 470 HB -0.12 -0.03 -0.02 -0.04 1.89 1.68 1xtfB1 ILE 470 HG12 0.02 -0.01 -0.14 -0.04 1.49 1.32 1xtfB1 ILE 470 HG13 0.03 0.09 -0.40 -0.04 1.21 0.90 1xtfB1 ILE 470 HG23 -0.23 -0.03 -0.22 -0.04 0.93 0.41 1xtfB1 ILE 470 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.61 1xtfB1 TRP 471 H 0.27 0.76 0.35 -0.55 7.97 8.80 1xtfB1 TRP 471 HA -0.07 0.23 1.19 -0.75 4.62 5.23 1xtfB1 TRP 471 HB2 -0.05 0.03 -0.01 -0.04 3.23 3.16 1xtfB1 TRP 471 HB3 -0.03 -0.04 -0.15 -0.04 3.23 2.97 1xtfB1 TRP 471 HD1 -0.03 0.04 -0.38 -0.04 7.22 6.81 1xtfB1 TRP 471 HE1 -0.01 0.02 -0.18 -0.04 10.20 9.99 1xtfB1 TRP 471 HE3 -0.09 -0.05 -0.48 -0.04 7.59 6.93 1xtfB1 TRP 471 HZ2 -0.02 0.03 -0.10 -0.04 7.44 7.31 1xtfB1 TRP 471 HZ3 -0.15 -0.01 -0.43 -0.04 7.13 6.50 1xtfB1 TRP 471 HH2 -0.05 0.09 -0.26 -0.04 7.19 6.93 1xtfB1 VAL 472 H 0.20 0.57 0.34 -0.55 8.24 8.80 1xtfB1 VAL 472 HA 0.21 0.21 1.07 -0.75 4.13 4.87 1xtfB1 VAL 472 HB 0.09 -0.03 0.19 -0.04 2.12 2.32 1xtfB1 VAL 472 HG13 0.24 -0.00 -0.16 -0.04 0.97 1.01 1xtfB1 VAL 472 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 1xtfB1 ILE 473 H 0.26 0.82 0.28 -0.55 8.25 9.05 1xtfB1 ILE 473 HA 0.26 0.26 0.94 -0.75 4.18 4.88 1xtfB1 ILE 473 HB 0.21 -0.03 0.17 -0.04 1.89 2.20 1xtfB1 ILE 473 HG12 0.14 0.04 -0.25 -0.04 1.49 1.38 1xtfB1 ILE 473 HG13 0.18 -0.03 -0.28 -0.04 1.21 1.03 1xtfB1 ILE 473 HG23 0.16 0.01 -0.16 -0.04 0.93 0.89 1xtfB1 ILE 473 HD13 0.10 -0.00 -0.20 -0.04 0.88 0.74 1xtfB1 PRO 474 HA -0.46 0.11 0.65 -0.51 4.44 4.23 1xtfB1 PRO 474 HB2 -0.06 -0.09 0.27 -0.04 2.28 2.35 1xtfB1 PRO 474 HB3 0.37 -0.03 0.08 -0.04 2.02 2.41 1xtfB1 PRO 474 HG2 0.36 0.01 0.12 -0.04 2.03 2.49 1xtfB1 PRO 474 HG3 0.27 -0.02 0.04 -0.04 2.03 2.28 1xtfB1 PRO 474 HD2 0.47 0.34 0.23 -0.04 3.68 4.69 1xtfB1 PRO 474 HD3 0.39 0.13 -0.13 -0.04 3.65 4.00 1xtfB1 GLU 475 H -0.10 0.55 0.18 -0.55 8.60 8.69 1xtfB1 GLU 475 HA -0.08 0.18 0.76 -0.75 4.29 4.40 1xtfB1 GLU 475 HB2 0.23 -0.02 -0.14 -0.04 2.09 2.11 1xtfB1 GLU 475 HB3 0.19 0.06 0.06 -0.04 1.99 2.26 1xtfB1 GLU 475 HG2 0.14 -0.04 -0.58 -0.04 2.34 1.82 1xtfB1 GLU 475 HG3 0.19 -0.03 -0.11 -0.04 2.34 2.35 1xtfB1 ARG 476 H -0.05 0.15 0.14 -0.55 8.46 8.15 1xtfB1 ARG 476 HA -0.04 0.16 0.46 -0.75 4.34 4.16 1xtfB1 ARG 476 HB2 -0.08 -0.10 0.03 -0.04 1.90 1.71 1xtfB1 ARG 476 HB3 -0.05 0.09 -0.09 -0.04 1.80 1.71 1xtfB1 ARG 476 HG2 -0.12 -0.04 -0.02 -0.04 1.67 1.46 1xtfB1 ARG 476 HG3 -0.03 0.03 -0.07 -0.04 1.67 1.56 1xtfB1 ARG 476 HD2 0.00 -0.03 -0.10 -0.04 3.22 3.06 1xtfB1 ARG 476 HD3 -0.03 -0.03 -0.19 -0.04 3.22 2.93 1xtfB1 ASP 477 H -0.01 0.51 -0.26 -0.55 8.40 8.10 1xtfB1 ASP 477 HA -0.20 0.04 0.68 -0.75 4.63 4.39 1xtfB1 ASP 477 HB2 0.10 0.15 -0.01 -0.04 2.71 2.90 1xtfB1 ASP 477 HB3 0.04 0.02 0.05 -0.04 2.70 2.77 1xtfB1 THR 478 H -1.11 0.28 0.15 -0.55 8.28 7.05 1xtfB1 THR 478 HA -0.19 0.47 0.85 -0.75 4.39 4.76 1xtfB1 THR 478 HB -0.19 0.07 0.10 -0.04 4.32 4.27 1xtfB1 THR 478 HG23 -0.15 -0.00 -0.41 -0.04 1.22 0.61 1xtfB1 PHE 479 H -0.26 -0.04 -0.11 -0.55 8.34 7.38 1xtfB1 PHE 479 HA 0.03 0.23 0.86 -0.75 4.62 4.99 1xtfB1 PHE 479 HB2 0.06 0.01 -0.07 -0.04 3.15 3.12 1xtfB1 PHE 479 HB3 0.04 -0.00 -0.04 -0.04 3.06 3.02 1xtfB1 PHE 479 HD2 0.06 0.02 -0.10 -0.04 7.28 7.21 1xtfB1 PHE 479 HE2 0.05 0.02 -0.06 -0.04 7.38 7.35 1xtfB1 PHE 479 HZ 0.05 0.02 -0.01 -0.04 7.32 7.34 1xtfB1 THR 480 H 0.11 0.04 -0.05 -0.55 8.28 7.83 1xtfB1 THR 480 HA 0.14 0.12 0.29 -0.75 4.39 4.18 1xtfB1 THR 480 HB -0.03 0.00 -0.03 -0.04 4.32 4.22 1xtfB1 THR 480 HG23 -0.38 0.01 -0.16 -0.04 1.22 0.66 1xtfB1 ASN 481 H 0.03 0.13 -0.62 -0.55 8.53 7.52 1xtfB1 ASN 481 HA 0.03 0.25 0.78 -0.75 4.76 5.07 1xtfB1 ASN 481 HB2 -0.02 0.07 -0.27 -0.04 2.88 2.62 1xtfB1 ASN 481 HB3 -0.00 0.02 -0.07 -0.04 2.79 2.70 1xtfB1 ASN 481 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 1xtfB1 ASN 481 HD22 0.00 0.04 -0.11 -0.04 7.74 7.63 1xtfB1 PRO 482 HA 0.03 0.12 0.36 -0.51 4.44 4.44 1xtfB1 PRO 482 HB2 0.02 0.03 -0.00 -0.04 2.28 2.28 1xtfB1 PRO 482 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1xtfB1 PRO 482 HG2 0.02 -0.00 0.01 -0.04 2.03 2.02 1xtfB1 PRO 482 HG3 0.03 0.08 0.03 -0.04 2.03 2.13 1xtfB1 PRO 482 HD2 0.04 0.12 0.18 -0.04 3.68 3.97 1xtfB1 PRO 482 HD3 0.07 0.23 0.04 -0.04 3.65 3.95 1xtfB1 GLU 483 H 0.01 0.12 -0.38 -0.55 8.60 7.81 1xtfB1 GLU 483 HA 0.01 0.12 0.54 -0.75 4.29 4.21 1xtfB1 GLU 483 HB2 0.01 0.01 -0.05 -0.04 2.09 2.02 1xtfB1 GLU 483 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 1xtfB1 GLU 483 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 1xtfB1 GLU 483 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 1xtfB1 GLU 484 H 0.00 0.40 -0.73 -0.55 8.60 7.73 1xtfB1 GLU 484 HA -0.00 0.12 0.71 -0.75 4.29 4.37 1xtfB1 GLU 484 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 1xtfB1 GLU 484 HB3 -0.01 0.00 0.20 -0.04 1.99 2.14 1xtfB1 GLU 484 HG2 0.01 0.14 -0.08 -0.04 2.34 2.37 1xtfB1 GLU 484 HG3 0.01 -0.15 -0.53 -0.04 2.34 1.62 1xtfB1 GLY 485 H -0.00 0.16 -0.09 -0.55 8.43 7.95 1xtfB1 GLY 485 HA2 -0.03 0.30 0.57 -0.51 4.01 4.34 1xtfB1 GLY 485 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 1xtfB1 ASP 486 H -0.02 0.10 -0.22 -0.55 8.40 7.72 1xtfB1 ASP 486 HA -0.03 0.25 0.80 -0.75 4.63 4.90 1xtfB1 ASP 486 HB2 -0.01 -0.11 0.13 -0.04 2.71 2.68 1xtfB1 ASP 486 HB3 -0.01 0.09 -0.10 -0.04 2.70 2.64 1xtfB1 LEU 487 H -0.00 0.15 0.08 -0.55 8.37 8.05 1xtfB1 LEU 487 HA 0.03 0.19 0.76 -0.75 4.35 4.57 1xtfB1 LEU 487 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 1xtfB1 LEU 487 HB3 0.04 0.01 0.12 -0.04 1.64 1.76 1xtfB1 LEU 487 HG -0.02 -0.09 -0.21 -0.04 1.64 1.28 1xtfB1 LEU 487 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 1xtfB1 LEU 487 HD23 -0.01 0.07 -0.38 -0.04 0.89 0.52 1xtfB1 ASN 488 H 0.00 0.03 -0.29 -0.55 8.53 7.73 1xtfB1 ASN 488 HA -0.02 0.08 0.47 -0.75 4.76 4.53 1xtfB1 ASN 488 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.84 1xtfB1 ASN 488 HB3 -0.04 0.10 -0.06 -0.04 2.79 2.76 1xtfB1 ASN 488 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1xtfB1 ASN 488 HD22 -0.02 0.08 0.01 -0.04 7.74 7.76 1xtfB1 PRO 489 HA -0.40 0.09 0.45 -0.51 4.44 4.07 1xtfB1 PRO 489 HB2 -0.60 0.11 -0.03 -0.04 2.28 1.72 1xtfB1 PRO 489 HB3 -0.24 -0.04 0.05 -0.04 2.02 1.75 1xtfB1 PRO 489 HG2 -0.16 0.03 0.04 -0.04 2.03 1.91 1xtfB1 PRO 489 HG3 -0.10 -0.04 0.05 -0.04 2.03 1.90 1xtfB1 PRO 489 HD2 -0.06 0.01 0.22 -0.04 3.68 3.81 1xtfB1 PRO 489 HD3 -0.03 0.22 0.31 -0.04 3.65 4.11 1xtfB1 PRO 490 HA -0.13 0.08 0.40 -0.51 4.44 4.28 1xtfB1 PRO 490 HB2 -0.11 0.06 -0.07 -0.04 2.28 2.12 1xtfB1 PRO 490 HB3 -0.09 0.01 0.04 -0.04 2.02 1.93 1xtfB1 PRO 490 HG2 -0.30 0.04 -0.16 -0.04 2.03 1.57 1xtfB1 PRO 490 HG3 -0.10 0.03 -0.06 -0.04 2.03 1.86 1xtfB1 PRO 490 HD2 -1.42 0.02 0.10 -0.04 3.68 2.34 1xtfB1 PRO 490 HD3 -0.25 0.14 0.12 -0.04 3.65 3.62 1xtfB1 PRO 491 HA -0.09 0.08 0.42 -0.51 4.44 4.35 1xtfB1 PRO 491 HB2 -0.05 -0.08 0.01 -0.04 2.28 2.11 1xtfB1 PRO 491 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1xtfB1 PRO 491 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1xtfB1 PRO 491 HG3 -0.05 0.08 0.07 -0.04 2.03 2.08 1xtfB1 PRO 491 HD2 -0.07 0.09 0.15 -0.04 3.68 3.81 1xtfB1 PRO 491 HD3 -0.07 0.16 0.17 -0.04 3.65 3.87 1xtfB1 GLU 492 H -0.06 0.12 0.16 -0.55 8.60 8.27 1xtfB1 GLU 492 HA -0.07 0.16 0.33 -0.75 4.29 3.96 1xtfB1 GLU 492 HB2 -0.03 -0.07 0.12 -0.04 2.09 2.07 1xtfB1 GLU 492 HB3 -0.02 0.07 0.01 -0.04 1.99 2.00 1xtfB1 GLU 492 HG2 -0.05 0.07 0.06 -0.04 2.34 2.37 1xtfB1 GLU 492 HG3 -0.05 -0.04 0.11 -0.04 2.34 2.32 1xtfB1 ALA 493 H -0.03 0.03 -0.16 -0.55 8.40 7.69 1xtfB1 ALA 493 HA -0.02 0.11 0.38 -0.75 4.34 4.07 1xtfB1 ALA 493 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 1xtfB1 LYS 494 H -0.05 0.24 -0.62 -0.55 8.42 7.44 1xtfB1 LYS 494 HA -0.03 0.16 0.65 -0.75 4.32 4.34 1xtfB1 LYS 494 HB2 -0.05 -0.05 -0.00 -0.04 1.87 1.73 1xtfB1 LYS 494 HB3 -0.05 -0.01 -0.03 -0.04 1.79 1.67 1xtfB1 LYS 494 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1xtfB1 LYS 494 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 1xtfB1 LYS 494 HD2 -0.03 0.09 -0.27 -0.04 1.69 1.45 1xtfB1 LYS 494 HD3 -0.03 -0.08 -0.14 -0.04 1.68 1.38 1xtfB1 LYS 494 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.90 1xtfB1 LYS 494 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1xtfB1 GLN 495 H -0.04 0.34 -0.34 -0.55 8.47 7.88 1xtfB1 GLN 495 HA 0.01 -0.01 0.51 -0.75 4.36 4.12 1xtfB1 GLN 495 HB2 0.01 0.08 0.03 -0.04 2.15 2.22 1xtfB1 GLN 495 HB3 0.11 -0.00 -0.11 -0.04 2.02 1.97 1xtfB1 GLN 495 HG2 -0.25 -0.07 -0.18 -0.04 2.40 1.85 1xtfB1 GLN 495 HG3 -0.12 0.24 -0.25 -0.04 2.39 2.22 1xtfB1 GLN 495 HE21 -0.23 -0.13 -0.10 -0.04 6.97 6.46 1xtfB1 GLN 495 HE22 -0.33 0.72 -0.21 -0.04 7.69 7.83 1xtfB1 VAL 496 H 0.05 0.05 0.08 -0.55 8.24 7.86 1xtfB1 VAL 496 HA -0.07 0.08 0.33 -0.75 4.13 3.72 1xtfB1 VAL 496 HB -0.00 -0.02 -0.06 -0.04 2.12 2.00 1xtfB1 VAL 496 HG13 -0.11 -0.08 -0.11 -0.04 0.97 0.63 1xtfB1 VAL 496 HG23 -0.02 0.01 0.04 -0.04 0.95 0.93 1xtfB1 PRO 497 HA 0.07 0.07 0.39 -0.51 4.44 4.47 1xtfB1 PRO 497 HB2 0.29 0.01 0.04 -0.04 2.28 2.57 1xtfB1 PRO 497 HB3 0.23 0.01 0.05 -0.04 2.02 2.27 1xtfB1 PRO 497 HG2 -0.21 -0.02 0.05 -0.04 2.03 1.80 1xtfB1 PRO 497 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 1xtfB1 PRO 497 HD2 -0.34 0.04 0.17 -0.04 3.68 3.51 1xtfB1 PRO 497 HD3 -0.13 0.17 0.19 -0.04 3.65 3.84 1xtfB1 VAL 498 H -0.12 0.10 -0.25 -0.55 8.24 7.42 1xtfB1 VAL 498 HA -0.95 0.14 0.69 -0.75 4.13 3.25 1xtfB1 VAL 498 HB -0.19 0.05 0.24 -0.04 2.12 2.18 1xtfB1 VAL 498 HG13 -0.68 -0.03 -0.08 -0.04 0.97 0.14 1xtfB1 VAL 498 HG23 -0.36 -0.02 -0.07 -0.04 0.95 0.46 1xtfB1 SER 499 H -0.04 0.52 0.01 -0.55 8.46 8.41 1xtfB1 SER 499 HA -0.17 0.02 0.46 -0.75 4.49 4.05 1xtfB1 SER 499 HB2 -0.11 -0.13 -0.01 -0.04 3.95 3.66 1xtfB1 SER 499 HB3 -0.00 0.03 -0.27 -0.04 3.93 3.65 1xtfB1 TYR 500 H -0.33 0.12 0.10 -0.55 8.29 7.63 1xtfB1 TYR 500 HA -0.06 0.19 0.66 -0.75 4.56 4.60 1xtfB1 TYR 500 HB2 -0.16 0.09 -0.21 -0.04 3.06 2.75 1xtfB1 TYR 500 HB3 -0.37 -0.14 0.00 -0.04 2.98 2.43 1xtfB1 TYR 500 HD2 -0.26 0.00 -0.09 -0.04 7.15 6.76 1xtfB1 TYR 500 HE2 -0.04 0.03 -0.07 -0.04 6.85 6.74 1xtfB1 TYR 501 H -0.40 0.25 0.15 -0.55 8.29 7.74 1xtfB1 TYR 501 HA -0.20 0.31 1.10 -0.75 4.56 5.02 1xtfB1 TYR 501 HB2 -0.19 -0.00 0.06 -0.04 3.06 2.89 1xtfB1 TYR 501 HB3 -0.13 0.01 0.02 -0.04 2.98 2.85 1xtfB1 TYR 501 HD2 -0.08 0.06 -0.19 -0.04 7.15 6.89 1xtfB1 TYR 501 HE2 -0.04 0.01 -0.20 -0.04 6.85 6.59 1xtfB1 ASP 502 H -0.02 0.36 -0.03 -0.55 8.40 8.17 1xtfB1 ASP 502 HA -0.03 0.05 0.49 -0.75 4.63 4.39 1xtfB1 ASP 502 HB2 -0.12 0.23 0.07 -0.04 2.71 2.85 1xtfB1 ASP 502 HB3 0.07 0.01 0.05 -0.04 2.70 2.78 1xtfB1 SER 503 H 0.03 0.20 0.13 -0.55 8.46 8.27 1xtfB1 SER 503 HA 0.05 0.15 0.42 -0.75 4.49 4.36 1xtfB1 SER 503 HB2 0.02 -0.01 0.07 -0.04 3.95 3.98 1xtfB1 SER 503 HB3 0.02 0.13 0.12 -0.04 3.93 4.16 1xtfB1 THR 504 H 0.06 -0.08 -0.59 -0.55 8.28 7.13 1xtfB1 THR 504 HA 0.04 0.18 0.57 -0.75 4.39 4.42 1xtfB1 THR 504 HB 0.08 -0.01 0.01 -0.04 4.32 4.35 1xtfB1 THR 504 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13 1xtfB1 TYR 505 H 0.23 0.34 -0.11 -0.55 8.29 8.19 1xtfB1 TYR 505 HA 0.10 -0.08 0.40 -0.75 4.56 4.22 1xtfB1 TYR 505 HB2 0.24 -0.03 0.08 -0.04 3.06 3.30 1xtfB1 TYR 505 HB3 0.11 0.18 0.08 -0.04 2.98 3.31 1xtfB1 TYR 505 HD2 0.14 0.02 -0.04 -0.04 7.15 7.23 1xtfB1 TYR 505 HE2 0.14 0.03 -0.02 -0.04 6.85 6.96 1xtfB1 LEU 506 H -0.35 0.03 0.18 -0.55 8.37 7.68 1xtfB1 LEU 506 HA -0.39 -0.13 0.31 -0.75 4.35 3.40 1xtfB1 LEU 506 HB2 -0.89 0.11 -0.51 -0.04 1.64 0.31 1xtfB1 LEU 506 HB3 -0.39 0.03 0.17 -0.04 1.64 1.41 1xtfB1 LEU 506 HG -0.95 -0.04 -0.08 -0.04 1.64 0.53 1xtfB1 LEU 506 HD13 -0.63 0.01 -0.18 -0.04 0.93 0.08 1xtfB1 LEU 506 HD23 -0.32 -0.01 -0.15 -0.04 0.89 0.37 1xtfB1 SER 507 H -0.09 0.12 -0.03 -0.55 8.46 7.91 1xtfB1 SER 507 HA -0.07 0.30 1.05 -0.75 4.49 5.02 1xtfB1 SER 507 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 1xtfB1 SER 507 HB3 -0.02 0.16 -0.05 -0.04 3.93 3.98 1xtfB1 THR 508 H -0.08 -0.02 0.09 -0.55 8.28 7.73 1xtfB1 THR 508 HA -0.02 0.33 1.01 -0.75 4.39 4.96 1xtfB1 THR 508 HB -0.00 -0.01 0.13 -0.04 4.32 4.40 1xtfB1 THR 508 HG23 0.00 0.05 -0.04 -0.04 1.22 1.19 1xtfB1 ASP 509 H -0.00 0.25 0.17 -0.55 8.40 8.28 1xtfB1 ASP 509 HA -0.26 0.15 0.33 -0.75 4.63 4.10 1xtfB1 ASP 509 HB2 0.07 -0.02 0.10 -0.04 2.71 2.82 1xtfB1 ASP 509 HB3 0.18 0.02 0.01 -0.04 2.70 2.87 1xtfB1 ASN 510 H -0.01 0.08 -0.24 -0.55 8.53 7.81 1xtfB1 ASN 510 HA 0.01 0.11 0.46 -0.75 4.76 4.58 1xtfB1 ASN 510 HB2 0.00 -0.03 0.05 -0.04 2.88 2.86 1xtfB1 ASN 510 HB3 0.01 0.07 0.01 -0.04 2.79 2.84 1xtfB1 ASN 510 HD21 0.03 0.07 0.01 -0.04 7.03 7.10 1xtfB1 ASN 510 HD22 0.02 -0.06 0.04 -0.04 7.74 7.70 1xtfB1 GLU 511 H -0.06 0.14 -0.19 -0.55 8.60 7.94 1xtfB1 GLU 511 HA -0.01 0.12 0.52 -0.75 4.29 4.17 1xtfB1 GLU 511 HB2 -0.12 0.09 0.19 -0.04 2.09 2.21 1xtfB1 GLU 511 HB3 -0.11 0.02 0.09 -0.04 1.99 1.95 1xtfB1 GLU 511 HG2 0.03 0.10 0.08 -0.04 2.34 2.51 1xtfB1 GLU 511 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.33 1xtfB1 LYS 512 H -0.21 0.52 -0.05 -0.55 8.42 8.13 1xtfB1 LYS 512 HA -0.16 0.06 0.40 -0.75 4.32 3.87 1xtfB1 LYS 512 HB2 -0.92 -0.01 0.13 -0.04 1.87 1.04 1xtfB1 LYS 512 HB3 -0.80 0.05 0.10 -0.04 1.79 1.09 1xtfB1 LYS 512 HG2 -0.30 0.24 0.07 -0.04 1.46 1.43 1xtfB1 LYS 512 HG3 -0.30 -0.03 -0.11 -0.04 1.46 0.98 1xtfB1 LYS 512 HD2 -0.47 -0.16 -0.16 -0.04 1.69 0.86 1xtfB1 LYS 512 HD3 -0.35 0.06 0.04 -0.04 1.68 1.39 1xtfB1 LYS 512 HE2 -0.11 0.15 0.10 -0.04 2.99 3.10 1xtfB1 LYS 512 HE3 -0.13 -0.12 -0.34 -0.04 2.99 2.36 1xtfB1 ASP 513 H -0.13 0.52 -0.23 -0.55 8.40 8.01 1xtfB1 ASP 513 HA 0.03 -0.01 0.45 -0.75 4.63 4.35 1xtfB1 ASP 513 HB2 0.09 0.03 0.17 -0.04 2.71 2.97 1xtfB1 ASP 513 HB3 0.02 0.15 0.12 -0.04 2.70 2.95 1xtfB1 ASN 514 H -0.01 0.35 -0.33 -0.55 8.53 8.00 1xtfB1 ASN 514 HA -0.01 0.04 0.60 -0.75 4.76 4.65 1xtfB1 ASN 514 HB2 0.00 0.06 0.16 -0.04 2.88 3.06 1xtfB1 ASN 514 HB3 0.02 0.09 0.19 -0.04 2.79 3.05 1xtfB1 ASN 514 HD21 -0.04 -0.07 0.03 -0.04 7.03 6.91 1xtfB1 ASN 514 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 1xtfB1 TYR 515 H 0.11 0.53 -0.08 -0.55 8.29 8.30 1xtfB1 TYR 515 HA 0.01 -0.01 0.43 -0.75 4.56 4.23 1xtfB1 TYR 515 HB2 -0.05 -0.00 0.09 -0.04 3.06 3.06 1xtfB1 TYR 515 HB3 -0.06 0.17 0.26 -0.04 2.98 3.31 1xtfB1 TYR 515 HD2 0.07 -0.03 -0.06 -0.04 7.15 7.09 1xtfB1 TYR 515 HE2 0.11 0.08 -0.04 -0.04 6.85 6.97 1xtfB1 LEU 516 H 0.10 0.67 -0.01 -0.55 8.37 8.59 1xtfB1 LEU 516 HA -0.03 0.03 0.34 -0.75 4.35 3.93 1xtfB1 LEU 516 HB2 -0.11 0.09 0.11 -0.04 1.64 1.69 1xtfB1 LEU 516 HB3 -0.11 0.04 0.12 -0.04 1.64 1.64 1xtfB1 LEU 516 HG -0.24 0.01 -0.19 -0.04 1.64 1.19 1xtfB1 LEU 516 HD13 -0.29 0.00 -0.02 -0.04 0.93 0.59 1xtfB1 LEU 516 HD23 -1.12 -0.02 -0.21 -0.04 0.89 -0.50 1xtfB1 LYS 517 H -0.04 0.43 -0.21 -0.55 8.42 8.05 1xtfB1 LYS 517 HA -0.03 0.04 0.44 -0.75 4.32 4.02 1xtfB1 LYS 517 HB2 -0.03 0.04 0.12 -0.04 1.87 1.97 1xtfB1 LYS 517 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 1xtfB1 LYS 517 HG2 -0.01 0.02 0.08 -0.04 1.46 1.50 1xtfB1 LYS 517 HG3 -0.02 0.13 0.16 -0.04 1.46 1.69 1xtfB1 LYS 517 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1xtfB1 LYS 517 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 1xtfB1 LYS 517 HE2 0.01 -0.05 0.00 -0.04 2.99 2.90 1xtfB1 LYS 517 HE3 0.00 0.04 0.01 -0.04 2.99 3.01 1xtfB1 GLY 518 H -0.08 0.48 -0.36 -0.55 8.43 7.92 1xtfB1 GLY 518 HA2 -0.09 0.01 0.42 -0.51 4.01 3.84 1xtfB1 GLY 518 HA3 -0.12 0.04 0.32 -0.51 4.01 3.74 1xtfB1 VAL 519 H -0.19 0.72 -0.01 -0.55 8.24 8.21 1xtfB1 VAL 519 HA -0.02 -0.02 0.35 -0.75 4.13 3.69 1xtfB1 VAL 519 HB -0.08 0.09 0.08 -0.04 2.12 2.18 1xtfB1 VAL 519 HG13 0.21 -0.01 -0.16 -0.04 0.97 0.96 1xtfB1 VAL 519 HG23 -0.34 0.03 -0.05 -0.04 0.95 0.54 1xtfB1 THR 520 H -0.02 0.55 -0.18 -0.55 8.28 8.08 1xtfB1 THR 520 HA 0.08 0.05 0.39 -0.75 4.39 4.15 1xtfB1 THR 520 HB -0.01 0.05 0.16 -0.04 4.32 4.47 1xtfB1 THR 520 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 1xtfB1 LYS 521 H -0.01 0.55 -0.25 -0.55 8.42 8.16 1xtfB1 LYS 521 HA 0.02 -0.01 0.46 -0.75 4.32 4.04 1xtfB1 LYS 521 HB2 -0.00 0.13 0.14 -0.04 1.87 2.10 1xtfB1 LYS 521 HB3 -0.02 0.09 0.04 -0.04 1.79 1.86 1xtfB1 LYS 521 HG2 0.11 -0.09 -0.14 -0.04 1.46 1.30 1xtfB1 LYS 521 HG3 0.05 -0.09 0.05 -0.04 1.46 1.42 1xtfB1 LYS 521 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1xtfB1 LYS 521 HD3 0.07 0.04 -0.14 -0.04 1.68 1.61 1xtfB1 LYS 521 HE2 0.14 -0.19 -0.10 -0.04 2.99 2.79 1xtfB1 LYS 521 HE3 0.06 -0.16 0.05 -0.04 2.99 2.89 1xtfB1 LEU 522 H -0.01 0.47 -0.29 -0.55 8.37 7.98 1xtfB1 LEU 522 HA -0.02 0.00 0.45 -0.75 4.35 4.03 1xtfB1 LEU 522 HB2 -0.16 0.14 0.08 -0.04 1.64 1.66 1xtfB1 LEU 522 HB3 -0.19 -0.10 -0.02 -0.04 1.64 1.29 1xtfB1 LEU 522 HG -0.09 0.24 -0.03 -0.04 1.64 1.72 1xtfB1 LEU 522 HD13 0.09 -0.00 -0.16 -0.04 0.93 0.81 1xtfB1 LEU 522 HD23 -0.13 -0.03 -0.15 -0.04 0.89 0.54 1xtfB1 PHE 523 H 0.13 0.56 -0.18 -0.55 8.34 8.31 1xtfB1 PHE 523 HA -0.06 -0.02 0.31 -0.75 4.62 4.09 1xtfB1 PHE 523 HB2 -0.08 0.11 0.16 -0.04 3.15 3.30 1xtfB1 PHE 523 HB3 -0.08 0.10 -0.11 -0.04 3.06 2.93 1xtfB1 PHE 523 HD2 -0.09 0.06 -0.09 -0.04 7.28 7.12 1xtfB1 PHE 523 HE2 -0.09 -0.02 -0.11 -0.04 7.38 7.11 1xtfB1 PHE 523 HZ -0.08 -0.01 -0.13 -0.04 7.32 7.05 1xtfB1 GLU 524 H 0.10 0.51 -0.25 -0.55 8.60 8.41 1xtfB1 GLU 524 HA 0.16 -0.01 0.32 -0.75 4.29 4.00 1xtfB1 GLU 524 HB2 0.05 0.11 0.12 -0.04 2.09 2.32 1xtfB1 GLU 524 HB3 0.07 -0.07 0.01 -0.04 1.99 1.95 1xtfB1 GLU 524 HG2 -0.02 0.39 0.10 -0.04 2.34 2.76 1xtfB1 GLU 524 HG3 -0.09 -0.05 0.01 -0.04 2.34 2.18 1xtfB1 ARG 525 H 0.05 0.45 -0.29 -0.55 8.46 8.12 1xtfB1 ARG 525 HA 0.01 0.10 0.46 -0.75 4.34 4.17 1xtfB1 ARG 525 HB2 0.02 -0.02 0.14 -0.04 1.90 2.00 1xtfB1 ARG 525 HB3 -0.04 0.03 0.16 -0.04 1.80 1.92 1xtfB1 ARG 525 HG2 -0.36 -0.10 -0.15 -0.04 1.67 1.01 1xtfB1 ARG 525 HG3 -0.10 0.33 0.13 -0.04 1.67 2.00 1xtfB1 ARG 525 HD2 -0.25 0.09 0.01 -0.04 3.22 3.03 1xtfB1 ARG 525 HD3 0.00 -0.09 -0.04 -0.04 3.22 3.06 1xtfB1 ILE 526 H 0.06 0.64 -0.12 -0.55 8.25 8.28 1xtfB1 ILE 526 HA 0.39 -0.02 0.44 -0.75 4.18 4.23 1xtfB1 ILE 526 HB -0.03 0.13 0.15 -0.04 1.89 2.10 1xtfB1 ILE 526 HG12 -0.09 -0.06 0.02 -0.04 1.49 1.31 1xtfB1 ILE 526 HG13 0.01 -0.02 0.04 -0.04 1.21 1.20 1xtfB1 ILE 526 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.69 1xtfB1 ILE 526 HD13 -0.39 -0.01 -0.14 -0.04 0.88 0.29 1xtfB1 TYR 527 H 0.24 0.86 -0.07 -0.55 8.29 8.77 1xtfB1 TYR 527 HA 0.05 -0.05 0.08 -0.75 4.56 3.88 1xtfB1 TYR 527 HB2 0.11 0.05 -0.03 -0.04 3.06 3.15 1xtfB1 TYR 527 HB3 0.12 0.08 -0.00 -0.04 2.98 3.14 1xtfB1 TYR 527 HD2 0.15 0.07 -0.06 -0.04 7.15 7.27 1xtfB1 TYR 527 HE2 0.06 0.04 0.01 -0.04 6.85 6.92 1xtfB1 SER 528 H 0.12 0.36 -0.70 -0.55 8.46 7.69 1xtfB1 SER 528 HA -0.03 -0.01 0.42 -0.75 4.49 4.11 1xtfB1 SER 528 HB2 -0.32 -0.15 0.09 -0.04 3.95 3.52 1xtfB1 SER 528 HB3 -0.03 0.16 0.10 -0.04 3.93 4.12 1xtfB1 THR 529 H -0.01 0.47 -0.33 -0.55 8.28 7.87 1xtfB1 THR 529 HA 0.04 0.18 0.87 -0.75 4.39 4.73 1xtfB1 THR 529 HB -0.02 -0.15 0.14 -0.04 4.32 4.25 1xtfB1 THR 529 HG23 0.04 0.08 -0.07 -0.04 1.22 1.23 1xtfB1 ASP 530 H 0.13 0.18 0.16 -0.55 8.40 8.32 1xtfB1 ASP 530 HA -0.09 0.14 0.44 -0.75 4.63 4.36 1xtfB1 ASP 530 HB2 0.24 -0.04 0.15 -0.04 2.71 3.02 1xtfB1 ASP 530 HB3 0.00 0.02 0.03 -0.04 2.70 2.71 1xtfB1 LEU 531 H -0.90 0.08 -0.10 -0.55 8.37 6.90 1xtfB1 LEU 531 HA -0.39 0.10 0.41 -0.75 4.35 3.72 1xtfB1 LEU 531 HB2 -1.76 0.01 0.08 -0.04 1.64 -0.07 1xtfB1 LEU 531 HB3 -1.40 -0.01 0.06 -0.04 1.64 0.25 1xtfB1 LEU 531 HG -0.92 -0.00 -0.20 -0.04 1.64 0.48 1xtfB1 LEU 531 HD13 -0.31 0.03 -0.05 -0.04 0.93 0.56 1xtfB1 LEU 531 HD23 -1.57 0.01 -0.11 -0.04 0.89 -0.83 1xtfB1 GLY 532 H -0.28 0.12 -0.21 -0.55 8.43 7.52 1xtfB1 GLY 532 HA2 0.17 -0.00 0.31 -0.51 4.01 3.98 1xtfB1 GLY 532 HA3 0.11 0.33 0.17 -0.51 4.01 4.11 1xtfB1 ARG 533 H -0.16 0.43 -0.29 -0.55 8.46 7.88 1xtfB1 ARG 533 HA -0.02 0.00 0.46 -0.75 4.34 4.02 1xtfB1 ARG 533 HB2 -0.47 0.31 0.16 -0.04 1.90 1.86 1xtfB1 ARG 533 HB3 -0.18 0.04 0.13 -0.04 1.80 1.75 1xtfB1 ARG 533 HG2 -0.07 -0.04 -0.16 -0.04 1.67 1.35 1xtfB1 ARG 533 HG3 -0.38 -0.05 0.05 -0.04 1.67 1.26 1xtfB1 ARG 533 HD2 -0.30 0.05 -0.01 -0.04 3.22 2.92 1xtfB1 ARG 533 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.01 1xtfB1 MET 534 H -0.10 0.37 -0.23 -0.55 8.47 7.97 1xtfB1 MET 534 HA 0.01 0.03 0.43 -0.75 4.52 4.24 1xtfB1 MET 534 HB2 0.02 0.15 0.19 -0.04 2.15 2.46 1xtfB1 MET 534 HB3 0.16 -0.03 -0.01 -0.04 2.03 2.11 1xtfB1 MET 534 HG2 -0.04 0.13 0.09 -0.04 2.63 2.76 1xtfB1 MET 534 HG3 -0.01 -0.06 0.02 -0.04 2.56 2.47 1xtfB1 MET 534 HE3 -0.01 -0.00 -0.10 -0.04 2.10 1.95 1xtfB1 LEU 535 H -0.24 0.50 -0.10 -0.55 8.37 7.99 1xtfB1 LEU 535 HA -0.79 0.05 0.36 -0.75 4.35 3.22 1xtfB1 LEU 535 HB2 -0.94 0.00 0.04 -0.04 1.64 0.70 1xtfB1 LEU 535 HB3 -0.22 0.04 0.10 -0.04 1.64 1.52 1xtfB1 LEU 535 HG -0.22 0.01 -0.35 -0.04 1.64 1.04 1xtfB1 LEU 535 HD13 -0.47 0.01 -0.03 -0.04 0.93 0.40 1xtfB1 LEU 535 HD23 -0.19 -0.03 -0.16 -0.04 0.89 0.47 1xtfB1 LEU 536 H -0.05 0.60 -0.16 -0.55 8.37 8.22 1xtfB1 LEU 536 HA -0.01 0.02 0.36 -0.75 4.35 3.97 1xtfB1 LEU 536 HB2 0.13 0.08 0.12 -0.04 1.64 1.94 1xtfB1 LEU 536 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.61 1xtfB1 LEU 536 HG 0.03 0.06 0.03 -0.04 1.64 1.72 1xtfB1 LEU 536 HD13 0.24 -0.02 -0.05 -0.04 0.93 1.06 1xtfB1 LEU 536 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.92 1xtfB1 THR 537 H 0.02 0.43 -0.37 -0.55 8.28 7.81 1xtfB1 THR 537 HA 0.05 -0.01 0.40 -0.75 4.39 4.07 1xtfB1 THR 537 HB 0.05 0.13 0.16 -0.04 4.32 4.62 1xtfB1 THR 537 HG23 0.06 -0.03 -0.05 -0.04 1.22 1.15 1xtfB1 SER 538 H 0.03 0.56 -0.09 -0.55 8.46 8.42 1xtfB1 SER 538 HA 0.14 0.02 0.37 -0.75 4.49 4.26 1xtfB1 SER 538 HB2 0.07 0.07 0.12 -0.04 3.95 4.17 1xtfB1 SER 538 HB3 0.05 -0.01 0.04 -0.04 3.93 3.97 1xtfB1 ILE 539 H 0.04 0.53 -0.21 -0.55 8.25 8.05 1xtfB1 ILE 539 HA 0.15 0.07 0.38 -0.75 4.18 4.02 1xtfB1 ILE 539 HB 0.02 0.05 0.10 -0.04 1.89 2.02 1xtfB1 ILE 539 HG12 0.05 -0.01 -0.10 -0.04 1.49 1.39 1xtfB1 ILE 539 HG13 -0.00 0.05 -0.03 -0.04 1.21 1.19 1xtfB1 ILE 539 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 1xtfB1 ILE 539 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.69 1xtfB1 VAL 540 H 0.05 0.52 -0.15 -0.55 8.24 8.11 1xtfB1 VAL 540 HA 0.05 0.03 0.36 -0.75 4.13 3.82 1xtfB1 VAL 540 HB 0.06 0.06 0.13 -0.04 2.12 2.33 1xtfB1 VAL 540 HG13 0.11 -0.03 -0.13 -0.04 0.97 0.87 1xtfB1 VAL 540 HG23 0.00 0.04 0.00 -0.04 0.95 0.95 1xtfB1 ARG 541 H 0.07 0.48 -0.23 -0.55 8.46 8.23 1xtfB1 ARG 541 HA -0.01 -0.01 0.53 -0.75 4.34 4.09 1xtfB1 ARG 541 HB2 0.11 0.12 0.06 -0.04 1.90 2.15 1xtfB1 ARG 541 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 1xtfB1 ARG 541 HG2 0.01 -0.10 -0.01 -0.04 1.67 1.53 1xtfB1 ARG 541 HG3 0.05 0.01 0.01 -0.04 1.67 1.70 1xtfB1 ARG 541 HD2 0.05 -0.09 -0.07 -0.04 3.22 3.06 1xtfB1 ARG 541 HD3 0.07 0.05 -0.09 -0.04 3.22 3.21 1xtfB1 GLY 542 H 0.03 0.25 -0.62 -0.55 8.43 7.55 1xtfB1 GLY 542 HA2 -0.57 0.04 0.25 -0.51 4.01 3.22 1xtfB1 GLY 542 HA3 -0.28 -0.00 0.28 -0.51 4.01 3.50 1xtfB1 ILE 543 H -0.10 0.36 -0.34 -0.55 8.25 7.63 1xtfB1 ILE 543 HA 0.06 0.01 0.26 -0.75 4.18 3.76 1xtfB1 ILE 543 HB -0.06 -0.05 -0.00 -0.04 1.89 1.74 1xtfB1 ILE 543 HG12 -0.09 0.16 -0.02 -0.04 1.49 1.49 1xtfB1 ILE 543 HG13 -0.12 -0.14 -0.02 -0.04 1.21 0.89 1xtfB1 ILE 543 HG23 0.18 0.02 -0.16 -0.04 0.93 0.93 1xtfB1 ILE 543 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 1xtfB1 PRO 544 HA 0.18 0.30 0.44 -0.51 4.44 4.84 1xtfB1 PRO 544 HB2 0.19 -0.13 0.06 -0.04 2.28 2.36 1xtfB1 PRO 544 HB3 0.17 0.11 -0.13 -0.04 2.02 2.14 1xtfB1 PRO 544 HG2 0.13 -0.04 0.09 -0.04 2.03 2.17 1xtfB1 PRO 544 HG3 0.12 0.11 -0.14 -0.04 2.03 2.08 1xtfB1 PRO 544 HD2 0.17 -0.04 0.14 -0.04 3.68 3.91 1xtfB1 PRO 544 HD3 0.10 0.17 0.17 -0.04 3.65 4.05 1xtfB1 PHE 545 H 0.28 0.69 0.28 -0.55 8.34 9.04 1xtfB1 PHE 545 HA -0.36 0.04 0.31 -0.75 4.62 3.86 1xtfB1 PHE 545 HB2 -0.22 0.25 0.24 -0.04 3.15 3.38 1xtfB1 PHE 545 HB3 -0.53 -0.14 0.11 -0.04 3.06 2.46 1xtfB1 PHE 545 HD2 -1.65 0.02 -0.07 -0.04 7.28 5.54 1xtfB1 PHE 545 HE2 -0.52 -0.01 -0.09 -0.04 7.38 6.72 1xtfB1 PHE 545 HZ -0.23 0.01 -0.11 -0.04 7.32 6.94 1xtfB1 TRP 546 H -1.70 0.16 0.05 -0.55 7.97 5.92 1xtfB1 TRP 546 HA -0.30 0.10 0.65 -0.75 4.62 4.31 1xtfB1 TRP 546 HB2 -0.53 0.04 0.11 -0.04 3.23 2.81 1xtfB1 TRP 546 HB3 -0.28 -0.20 -0.03 -0.04 3.23 2.68 1xtfB1 TRP 546 HD1 0.14 0.30 -0.30 -0.04 7.22 7.32 1xtfB1 TRP 546 HE1 0.09 0.07 -0.06 -0.04 10.20 10.26 1xtfB1 TRP 546 HE3 -0.02 -0.05 -0.34 -0.04 7.59 7.14 1xtfB1 TRP 546 HZ2 0.05 0.01 -0.02 -0.04 7.44 7.44 1xtfB1 TRP 546 HZ3 0.03 0.20 0.00 -0.04 7.13 7.32 1xtfB1 TRP 546 HH2 0.03 -0.08 0.02 -0.04 7.19 7.12 1xtfB1 GLY 547 H -0.21 0.39 -0.27 -0.55 8.43 7.80 1xtfB1 GLY 547 HA2 -0.08 0.22 0.93 -0.51 4.01 4.57 1xtfB1 GLY 547 HA3 0.06 0.01 0.29 -0.51 4.01 3.86 1xtfB1 GLY 548 H -0.10 0.69 -0.18 -0.55 8.43 8.30 1xtfB1 GLY 548 HA2 0.04 0.12 0.74 -0.51 4.01 4.41 1xtfB1 GLY 548 HA3 -0.03 0.04 0.18 -0.51 4.01 3.69 1xtfB1 SER 549 H 0.02 0.18 -0.21 -0.55 8.46 7.90 1xtfB1 SER 549 HA 0.02 0.15 0.88 -0.75 4.49 4.78 1xtfB1 SER 549 HB2 0.01 -0.06 -0.15 -0.04 3.95 3.71 1xtfB1 SER 549 HB3 0.03 0.35 0.01 -0.04 3.93 4.28 1xtfB1 THR 550 H 0.03 0.09 0.13 -0.55 8.28 7.98 1xtfB1 THR 550 HA 0.05 0.18 0.55 -0.75 4.39 4.41 1xtfB1 THR 550 HB 0.03 0.01 0.06 -0.04 4.32 4.37 1xtfB1 THR 550 HG23 0.03 0.01 -0.00 -0.04 1.22 1.23 1xtfB1 ILE 551 H 0.03 0.00 -0.07 -0.55 8.25 7.66 1xtfB1 ILE 551 HA 0.03 0.09 0.54 -0.75 4.18 4.09 1xtfB1 ILE 551 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 1xtfB1 ILE 551 HG12 0.02 0.06 -0.01 -0.04 1.49 1.52 1xtfB1 ILE 551 HG13 0.02 -0.10 0.01 -0.04 1.21 1.10 1xtfB1 ILE 551 HG23 0.03 -0.07 -0.10 -0.04 0.93 0.74 1xtfB1 ILE 551 HD13 0.02 0.01 -0.02 -0.04 0.88 0.86 1xtfB1 ASP 552 H 0.03 0.16 0.16 -0.55 8.40 8.20 1xtfB1 ASP 552 HA 0.05 0.18 0.22 -0.75 4.63 4.32 1xtfB1 ASP 552 HB2 0.04 0.04 0.12 -0.04 2.71 2.87 1xtfB1 ASP 552 HB3 0.03 0.02 0.12 -0.04 2.70 2.83 1xtfB1 THR 553 H 0.03 -0.04 -0.48 -0.55 8.28 7.24 1xtfB1 THR 553 HA 0.04 0.40 0.95 -0.75 4.39 5.04 1xtfB1 THR 553 HB 0.03 -0.05 0.33 -0.04 4.32 4.59 1xtfB1 THR 553 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1xtfB1 GLU 554 H 0.05 0.50 -0.16 -0.55 8.60 8.44 1xtfB1 GLU 554 HA 0.06 0.22 0.92 -0.75 4.29 4.73 1xtfB1 GLU 554 HB2 0.04 -0.08 -0.14 -0.04 2.09 1.87 1xtfB1 GLU 554 HB3 0.04 0.04 0.04 -0.04 1.99 2.08 1xtfB1 GLU 554 HG2 0.05 0.04 -0.48 -0.04 2.34 1.91 1xtfB1 GLU 554 HG3 0.06 -0.02 -0.29 -0.04 2.34 2.05 1xtfB1 LEU 555 H 0.10 0.52 0.33 -0.55 8.37 8.78 1xtfB1 LEU 555 HA 0.06 0.28 0.84 -0.75 4.35 4.78 1xtfB1 LEU 555 HB2 0.20 -0.06 0.22 -0.04 1.64 1.96 1xtfB1 LEU 555 HB3 0.31 -0.02 0.02 -0.04 1.64 1.91 1xtfB1 LEU 555 HG 0.09 0.03 -0.02 -0.04 1.64 1.70 1xtfB1 LEU 555 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 1xtfB1 LEU 555 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.78 1xtfB1 LYS 556 H 0.03 0.45 0.11 -0.55 8.42 8.45 1xtfB1 LYS 556 HA -0.13 0.10 0.72 -0.75 4.32 4.25 1xtfB1 LYS 556 HB2 -0.02 -0.02 -0.29 -0.04 1.87 1.50 1xtfB1 LYS 556 HB3 -0.06 -0.07 -0.25 -0.04 1.79 1.37 1xtfB1 LYS 556 HG2 -0.22 0.29 -0.21 -0.04 1.46 1.28 1xtfB1 LYS 556 HG3 -0.13 -0.07 -0.01 -0.04 1.46 1.21 1xtfB1 LYS 556 HD2 -0.04 -0.09 -0.10 -0.04 1.69 1.42 1xtfB1 LYS 556 HD3 -0.05 0.15 -0.28 -0.04 1.68 1.46 1xtfB1 LYS 556 HE2 -0.09 0.06 -0.04 -0.04 2.99 2.88 1xtfB1 LYS 556 HE3 -0.08 -0.05 -0.04 -0.04 2.99 2.77 1xtfB1 VAL 557 H -1.10 0.13 0.07 -0.55 8.24 6.79 1xtfB1 VAL 557 HA -1.16 0.12 0.34 -0.75 4.13 2.68 1xtfB1 VAL 557 HB -1.77 0.01 0.05 -0.04 2.12 0.37 1xtfB1 VAL 557 HG13 -0.42 -0.03 -0.21 -0.04 0.97 0.27 1xtfB1 VAL 557 HG23 -0.36 0.08 -0.09 -0.04 0.95 0.53 1xtfB1 ILE 558 H -0.24 0.29 0.14 -0.55 8.25 7.90 1xtfB1 ILE 558 HA -0.06 0.13 0.80 -0.75 4.18 4.29 1xtfB1 ILE 558 HB 0.02 0.12 0.14 -0.04 1.89 2.13 1xtfB1 ILE 558 HG12 0.07 0.00 -0.04 -0.04 1.49 1.48 1xtfB1 ILE 558 HG13 -0.05 -0.05 -0.21 -0.04 1.21 0.87 1xtfB1 ILE 558 HG23 0.13 -0.05 -0.10 -0.04 0.93 0.87 1xtfB1 ILE 558 HD13 0.07 0.07 -0.13 -0.04 0.88 0.85 1xtfB1 ASP 559 H -0.06 0.19 0.07 -0.55 8.40 8.06 1xtfB1 ASP 559 HA -0.10 0.06 0.26 -0.75 4.63 4.09 1xtfB1 ASP 559 HB2 -0.10 0.03 0.01 -0.04 2.71 2.61 1xtfB1 ASP 559 HB3 -0.08 0.01 0.09 -0.04 2.70 2.68 1xtfB1 THR 560 H -0.00 0.05 -0.25 -0.55 8.28 7.53 1xtfB1 THR 560 HA -0.12 0.20 0.52 -0.75 4.39 4.24 1xtfB1 THR 560 HB 0.10 0.02 0.21 -0.04 4.32 4.61 1xtfB1 THR 560 HG23 -0.16 0.03 0.01 -0.04 1.22 1.05 1xtfB1 ASN 561 H 0.02 0.40 -0.52 -0.55 8.53 7.88 1xtfB1 ASN 561 HA 0.15 0.11 0.91 -0.75 4.76 5.17 1xtfB1 ASN 561 HB2 0.03 0.09 0.15 -0.04 2.88 3.12 1xtfB1 ASN 561 HB3 0.10 0.05 0.28 -0.04 2.79 3.18 1xtfB1 ASN 561 HD21 0.15 0.08 0.07 -0.04 7.03 7.29 1xtfB1 ASN 561 HD22 0.08 -0.02 0.05 -0.04 7.74 7.82 1xtfB1 CYS 562 H 0.00 0.33 -0.10 -0.55 8.50 8.19 1xtfB1 CYS 562 HA -0.01 0.18 1.04 -0.75 4.58 5.05 1xtfB1 CYS 562 HB2 -0.07 0.03 -0.04 -0.04 2.97 2.85 1xtfB1 CYS 562 HB3 -0.05 -0.02 -0.02 -0.04 2.97 2.84 1xtfB1 ILE 563 H -0.11 0.65 0.38 -0.55 8.25 8.62 1xtfB1 ILE 563 HA -0.12 0.21 0.81 -0.75 4.18 4.33 1xtfB1 ILE 563 HB -0.28 -0.03 -0.10 -0.04 1.89 1.44 1xtfB1 ILE 563 HG12 -0.36 0.10 -0.10 -0.04 1.49 1.09 1xtfB1 ILE 563 HG13 -0.36 -0.08 -0.19 -0.04 1.21 0.53 1xtfB1 ILE 563 HG23 -0.14 0.00 -0.23 -0.04 0.93 0.52 1xtfB1 ILE 563 HD13 -1.25 -0.01 -0.25 -0.04 0.88 -0.67 1xtfB1 ASN 564 H -0.17 0.57 0.18 -0.55 8.53 8.56 1xtfB1 ASN 564 HA -0.07 0.15 0.78 -0.75 4.76 4.87 1xtfB1 ASN 564 HB2 -0.29 0.02 0.13 -0.04 2.88 2.69 1xtfB1 ASN 564 HB3 -0.14 -0.03 -0.12 -0.04 2.79 2.46 1xtfB1 ASN 564 HD21 -0.20 -0.01 -0.13 -0.04 7.03 6.65 1xtfB1 ASN 564 HD22 -0.36 0.01 -0.13 -0.04 7.74 7.22 1xtfB1 VAL 565 H -0.03 0.73 0.20 -0.55 8.24 8.59 1xtfB1 VAL 565 HA -0.05 0.12 0.70 -0.75 4.13 4.14 1xtfB1 VAL 565 HB 0.01 0.06 0.18 -0.04 2.12 2.33 1xtfB1 VAL 565 HG13 0.05 0.04 -0.18 -0.04 0.97 0.84 1xtfB1 VAL 565 HG23 -0.16 0.00 -0.12 -0.04 0.95 0.63 1xtfB1 ILE 566 H 0.08 0.69 0.34 -0.55 8.25 8.81 1xtfB1 ILE 566 HA -0.01 0.08 0.46 -0.75 4.18 3.96 1xtfB1 ILE 566 HB 0.09 -0.01 0.16 -0.04 1.89 2.09 1xtfB1 ILE 566 HG12 -0.21 0.07 -0.14 -0.04 1.49 1.16 1xtfB1 ILE 566 HG13 0.30 -0.00 -0.14 -0.04 1.21 1.33 1xtfB1 ILE 566 HG23 -0.08 -0.03 -0.25 -0.04 0.93 0.54 1xtfB1 ILE 566 HD13 0.08 -0.02 -0.09 -0.04 0.88 0.81 1xtfB1 GLN 567 H -0.09 0.93 0.26 -0.55 8.47 9.01 1xtfB1 GLN 567 HA -0.01 0.15 0.60 -0.75 4.36 4.35 1xtfB1 GLN 567 HB2 -0.06 -0.08 0.01 -0.04 2.15 1.98 1xtfB1 GLN 567 HB3 -0.03 -0.08 0.07 -0.04 2.02 1.94 1xtfB1 GLN 567 HG2 -0.01 0.13 -0.10 -0.04 2.40 2.39 1xtfB1 GLN 567 HG3 -0.01 -0.07 -0.13 -0.04 2.39 2.14 1xtfB1 GLN 567 HE21 0.03 0.06 -0.10 -0.04 6.97 6.93 1xtfB1 GLN 567 HE22 0.02 0.18 -0.29 -0.04 7.69 7.57 1xtfB1 PRO 568 HA -0.02 0.10 0.41 -0.51 4.44 4.42 1xtfB1 PRO 568 HB2 -0.02 -0.01 0.05 -0.04 2.28 2.27 1xtfB1 PRO 568 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1xtfB1 PRO 568 HG2 -0.00 0.05 0.06 -0.04 2.03 2.09 1xtfB1 PRO 568 HG3 0.00 0.07 0.05 -0.04 2.03 2.10 1xtfB1 PRO 568 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 1xtfB1 PRO 568 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 1xtfB1 ASP 569 H -0.04 0.08 -0.34 -0.55 8.40 7.54 1xtfB1 ASP 569 HA -0.05 0.19 0.57 -0.75 4.63 4.59 1xtfB1 ASP 569 HB2 -0.04 0.03 0.18 -0.04 2.71 2.84 1xtfB1 ASP 569 HB3 -0.03 0.02 0.05 -0.04 2.70 2.69 1xtfB1 GLY 570 H -0.09 0.51 -0.64 -0.55 8.43 7.66 1xtfB1 GLY 570 HA2 -0.17 0.05 0.28 -0.51 4.01 3.65 1xtfB1 GLY 570 HA3 -0.14 0.04 0.30 -0.51 4.01 3.69 1xtfB1 SER 571 H -0.13 -0.03 -0.77 -0.55 8.46 6.99 1xtfB1 SER 571 HA -0.25 0.12 0.53 -0.75 4.49 4.14 1xtfB1 SER 571 HB2 -0.06 0.02 0.05 -0.04 3.95 3.92 1xtfB1 SER 571 HB3 -0.08 0.05 0.02 -0.04 3.93 3.89 1xtfB1 TYR 572 H -0.04 0.13 0.13 -0.55 8.29 7.96 1xtfB1 TYR 572 HA -0.03 0.25 0.69 -0.75 4.56 4.72 1xtfB1 TYR 572 HB2 -0.04 -0.04 0.06 -0.04 3.06 3.00 1xtfB1 TYR 572 HB3 -0.05 -0.02 -0.18 -0.04 2.98 2.69 1xtfB1 TYR 572 HD2 -0.04 -0.01 -0.20 -0.04 7.15 6.86 1xtfB1 TYR 572 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 1xtfB1 ARG 573 H 0.08 0.92 0.23 -0.55 8.46 9.14 1xtfB1 ARG 573 HA 0.03 0.08 0.89 -0.75 4.34 4.59 1xtfB1 ARG 573 HB2 0.02 -0.05 0.00 -0.04 1.90 1.83 1xtfB1 ARG 573 HB3 0.03 0.11 0.16 -0.04 1.80 2.06 1xtfB1 ARG 573 HG2 0.03 0.07 -0.32 -0.04 1.67 1.41 1xtfB1 ARG 573 HG3 0.02 -0.05 0.01 -0.04 1.67 1.61 1xtfB1 ARG 573 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 1xtfB1 ARG 573 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.14 1xtfB1 SER 574 H 0.01 0.11 0.09 -0.55 8.46 8.12 1xtfB1 SER 574 HA -0.04 0.19 0.64 -0.75 4.49 4.53 1xtfB1 SER 574 HB2 -0.04 0.00 0.02 -0.04 3.95 3.89 1xtfB1 SER 574 HB3 -0.02 -0.07 0.13 -0.04 3.93 3.94 1xtfB1 GLU 575 H -0.06 0.75 0.45 -0.55 8.60 9.19 1xtfB1 GLU 575 HA 0.04 0.10 0.94 -0.75 4.29 4.61 1xtfB1 GLU 575 HB2 0.04 0.03 -0.13 -0.04 2.09 1.99 1xtfB1 GLU 575 HB3 -0.05 -0.02 0.04 -0.04 1.99 1.92 1xtfB1 GLU 575 HG2 0.14 0.22 -0.17 -0.04 2.34 2.49 1xtfB1 GLU 575 HG3 0.12 -0.08 0.11 -0.04 2.34 2.45 1xtfB1 GLU 576 H 0.09 0.09 0.17 -0.55 8.60 8.41 1xtfB1 GLU 576 HA 0.06 0.23 0.77 -0.75 4.29 4.60 1xtfB1 GLU 576 HB2 0.17 -0.09 0.14 -0.04 2.09 2.26 1xtfB1 GLU 576 HB3 0.17 0.13 -0.02 -0.04 1.99 2.22 1xtfB1 GLU 576 HG2 0.11 0.13 -0.02 -0.04 2.34 2.53 1xtfB1 GLU 576 HG3 0.10 -0.12 -0.05 -0.04 2.34 2.22 1xtfB1 LEU 577 H 0.08 0.61 0.36 -0.55 8.37 8.88 1xtfB1 LEU 577 HA 0.17 0.03 0.73 -0.75 4.35 4.53 1xtfB1 LEU 577 HB2 0.28 0.07 -0.05 -0.04 1.64 1.90 1xtfB1 LEU 577 HB3 0.14 -0.01 -0.35 -0.04 1.64 1.38 1xtfB1 LEU 577 HG -0.01 0.04 -0.45 -0.04 1.64 1.17 1xtfB1 LEU 577 HD13 -0.31 -0.01 -0.27 -0.04 0.93 0.30 1xtfB1 LEU 577 HD23 -0.03 0.06 -0.20 -0.04 0.89 0.68 1xtfB1 ASN 578 H 0.12 0.45 0.36 -0.55 8.53 8.91 1xtfB1 ASN 578 HA 0.08 0.16 0.89 -0.75 4.76 5.14 1xtfB1 ASN 578 HB2 0.07 0.01 0.12 -0.04 2.88 3.05 1xtfB1 ASN 578 HB3 0.06 0.05 -0.00 -0.04 2.79 2.85 1xtfB1 ASN 578 HD21 0.02 0.02 -0.32 -0.04 7.03 6.71 1xtfB1 ASN 578 HD22 0.04 0.25 0.05 -0.04 7.74 8.04 1xtfB1 LEU 579 H 0.09 0.45 0.35 -0.55 8.37 8.71 1xtfB1 LEU 579 HA -0.01 0.33 1.07 -0.75 4.35 4.99 1xtfB1 LEU 579 HB2 0.06 0.06 -0.18 -0.04 1.64 1.53 1xtfB1 LEU 579 HB3 0.06 -0.04 0.07 -0.04 1.64 1.69 1xtfB1 LEU 579 HG 0.09 -0.02 -0.30 -0.04 1.64 1.37 1xtfB1 LEU 579 HD13 0.05 0.03 -0.03 -0.04 0.93 0.94 1xtfB1 LEU 579 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.86 1xtfB1 VAL 580 H -0.11 0.73 0.41 -0.55 8.24 8.73 1xtfB1 VAL 580 HA 0.07 0.26 0.96 -0.75 4.13 4.66 1xtfB1 VAL 580 HB -0.63 -0.03 0.06 -0.04 2.12 1.48 1xtfB1 VAL 580 HG13 0.07 -0.03 -0.29 -0.04 0.97 0.68 1xtfB1 VAL 580 HG23 -0.35 -0.01 -0.30 -0.04 0.95 0.25 1xtfB1 ILE 581 H 0.15 0.75 0.42 -0.55 8.25 9.03 1xtfB1 ILE 581 HA 0.17 0.19 1.01 -0.75 4.18 4.80 1xtfB1 ILE 581 HB 0.22 -0.09 0.19 -0.04 1.89 2.16 1xtfB1 ILE 581 HG12 0.21 0.04 -0.14 -0.04 1.49 1.57 1xtfB1 ILE 581 HG13 0.44 -0.03 -0.09 -0.04 1.21 1.49 1xtfB1 ILE 581 HG23 0.24 0.00 -0.11 -0.04 0.93 1.02 1xtfB1 ILE 581 HD13 0.10 0.02 -0.11 -0.04 0.88 0.85 1xtfB1 ILE 582 H 0.24 0.74 0.31 -0.55 8.25 9.00 1xtfB1 ILE 582 HA 0.24 0.30 1.10 -0.75 4.18 5.06 1xtfB1 ILE 582 HB 0.26 -0.10 -0.21 -0.04 1.89 1.80 1xtfB1 ILE 582 HG12 0.15 0.20 0.00 -0.04 1.49 1.81 1xtfB1 ILE 582 HG13 0.20 0.10 0.17 -0.04 1.21 1.64 1xtfB1 ILE 582 HG23 0.23 0.04 -0.23 -0.04 0.93 0.93 1xtfB1 ILE 582 HD13 0.35 -0.05 -0.14 -0.04 0.88 1.01 1xtfB1 GLY 583 H -0.01 0.34 0.40 -0.55 8.43 8.61 1xtfB1 GLY 583 HA2 0.14 0.18 0.58 -0.51 4.01 4.39 1xtfB1 GLY 583 HA3 -0.12 0.06 0.39 -0.51 4.01 3.83 1xtfB1 PRO 584 HA 0.17 0.04 0.48 -0.51 4.44 4.61 1xtfB1 PRO 584 HB2 0.12 0.19 0.02 -0.04 2.28 2.57 1xtfB1 PRO 584 HB3 0.32 0.02 -0.03 -0.04 2.02 2.30 1xtfB1 PRO 584 HG2 0.24 0.02 -0.03 -0.04 2.03 2.21 1xtfB1 PRO 584 HG3 0.25 0.09 0.06 -0.04 2.03 2.39 1xtfB1 PRO 584 HD2 0.30 -0.00 0.16 -0.04 3.68 4.09 1xtfB1 PRO 584 HD3 0.29 0.17 -0.07 -0.04 3.65 4.01 1xtfB1 SER 585 H 0.08 0.12 0.10 -0.55 8.46 8.21 1xtfB1 SER 585 HA -0.00 0.17 0.52 -0.75 4.49 4.42 1xtfB1 SER 585 HB2 0.03 0.01 0.15 -0.04 3.95 4.10 1xtfB1 SER 585 HB3 0.03 -0.06 0.10 -0.04 3.93 3.96 1xtfB1 ALA 586 H 0.03 0.18 0.06 -0.55 8.40 8.13 1xtfB1 ALA 586 HA 0.07 0.03 0.24 -0.75 4.34 3.93 1xtfB1 ALA 586 HB3 0.19 0.01 -0.05 -0.04 1.41 1.51 1xtfB1 ASP 587 H -0.04 0.06 -0.21 -0.55 8.40 7.66 1xtfB1 ASP 587 HA -0.96 0.16 0.67 -0.75 4.63 3.75 1xtfB1 ASP 587 HB2 -0.28 0.02 0.04 -0.04 2.71 2.46 1xtfB1 ASP 587 HB3 -0.11 0.01 0.11 -0.04 2.70 2.67 1xtfB1 ILE 588 H -0.34 0.68 0.34 -0.55 8.25 8.38 1xtfB1 ILE 588 HA -0.05 0.16 0.31 -0.75 4.18 3.84 1xtfB1 ILE 588 HB -0.27 -0.02 0.03 -0.04 1.89 1.59 1xtfB1 ILE 588 HG12 0.04 0.05 -0.06 -0.04 1.49 1.48 1xtfB1 ILE 588 HG13 -0.11 0.16 0.05 -0.04 1.21 1.26 1xtfB1 ILE 588 HG23 -0.90 -0.02 -0.21 -0.04 0.93 -0.24 1xtfB1 ILE 588 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.66 1xtfB1 ILE 589 H -0.28 0.03 -0.19 -0.55 8.25 7.25 1xtfB1 ILE 589 HA -0.65 0.25 0.76 -0.75 4.18 3.78 1xtfB1 ILE 589 HB -0.50 0.02 0.08 -0.04 1.89 1.44 1xtfB1 ILE 589 HG12 -0.26 -0.15 -0.10 -0.04 1.49 0.94 1xtfB1 ILE 589 HG13 -0.33 0.11 -0.29 -0.04 1.21 0.66 1xtfB1 ILE 589 HG23 -0.59 -0.01 -0.18 -0.04 0.93 0.12 1xtfB1 ILE 589 HD13 -0.17 0.00 -0.30 -0.04 0.88 0.37 1xtfB1 GLN 590 H -0.08 0.34 -0.58 -0.55 8.47 7.61 1xtfB1 GLN 590 HA 0.30 0.16 0.77 -0.75 4.36 4.84 1xtfB1 GLN 590 HB2 0.07 -0.05 0.01 -0.04 2.15 2.14 1xtfB1 GLN 590 HB3 0.05 0.07 0.13 -0.04 2.02 2.23 1xtfB1 GLN 590 HG2 0.13 -0.02 -0.16 -0.04 2.40 2.31 1xtfB1 GLN 590 HG3 0.14 0.07 -0.09 -0.04 2.39 2.46 1xtfB1 GLN 590 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.93 1xtfB1 GLN 590 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.68 1xtfB1 PHE 591 H 0.17 0.24 -0.03 -0.55 8.34 8.16 1xtfB1 PHE 591 HA 0.19 0.24 0.75 -0.75 4.62 5.04 1xtfB1 PHE 591 HB2 0.26 -0.07 0.06 -0.04 3.15 3.36 1xtfB1 PHE 591 HB3 0.29 0.11 0.12 -0.04 3.06 3.55 1xtfB1 PHE 591 HD2 0.29 0.05 -0.24 -0.04 7.28 7.34 1xtfB1 PHE 591 HE2 0.17 0.11 -0.00 -0.04 7.38 7.61 1xtfB1 PHE 591 HZ -0.08 0.04 0.01 -0.04 7.32 7.25 1xtfB1 GLU 592 H 0.24 0.44 0.36 -0.55 8.60 9.09 1xtfB1 GLU 592 HA -0.16 0.04 0.46 -0.75 4.29 3.88 1xtfB1 GLU 592 HB2 0.11 -0.05 0.05 -0.04 2.09 2.16 1xtfB1 GLU 592 HB3 0.21 0.17 -0.22 -0.04 1.99 2.12 1xtfB1 GLU 592 HG2 0.15 0.00 -0.18 -0.04 2.34 2.27 1xtfB1 GLU 592 HG3 0.09 -0.01 -0.35 -0.04 2.34 2.03 1xtfB1 CYS 593 H -0.06 0.17 0.14 -0.55 8.50 8.20 1xtfB1 CYS 593 HA 0.07 0.22 0.85 -0.75 4.58 4.96 1xtfB1 CYS 593 HB2 0.03 -0.02 0.03 -0.04 2.97 2.98 1xtfB1 CYS 593 HB3 -0.01 -0.05 0.15 -0.04 2.97 3.02 1xtfB1 LYS 594 H 0.09 0.77 0.35 -0.55 8.42 9.07 1xtfB1 LYS 594 HA 0.01 0.15 0.93 -0.75 4.32 4.66 1xtfB1 LYS 594 HB2 -0.08 -0.02 0.08 -0.04 1.87 1.81 1xtfB1 LYS 594 HB3 0.01 -0.04 -0.13 -0.04 1.79 1.59 1xtfB1 LYS 594 HG2 0.07 0.27 0.16 -0.04 1.46 1.92 1xtfB1 LYS 594 HG3 -0.15 -0.03 -0.16 -0.04 1.46 1.09 1xtfB1 LYS 594 HD2 0.06 -0.01 -0.09 -0.04 1.69 1.60 1xtfB1 LYS 594 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.57 1xtfB1 LYS 594 HE2 0.00 -0.03 -0.11 -0.04 2.99 2.82 1xtfB1 LYS 594 HE3 -0.09 -0.00 -0.15 -0.04 2.99 2.71 1xtfB1 SER 595 H -0.09 0.25 0.21 -0.55 8.46 8.29 1xtfB1 SER 595 HA -0.09 0.13 0.65 -0.75 4.49 4.42 1xtfB1 SER 595 HB2 0.13 0.13 0.03 -0.04 3.95 4.20 1xtfB1 SER 595 HB3 0.11 0.10 -0.19 -0.04 3.93 3.92 1xtfB1 PHE 596 H 0.07 0.27 0.18 -0.55 8.34 8.32 1xtfB1 PHE 596 HA 0.00 0.03 0.68 -0.75 4.62 4.58 1xtfB1 PHE 596 HB2 0.04 0.05 0.20 -0.04 3.15 3.40 1xtfB1 PHE 596 HB3 0.01 0.03 0.12 -0.04 3.06 3.18 1xtfB1 PHE 596 HD2 -0.02 0.06 0.12 -0.04 7.28 7.40 1xtfB1 PHE 596 HE2 -0.40 -0.00 -0.04 -0.04 7.38 6.89 1xtfB1 PHE 596 HZ -0.28 -0.12 -0.18 -0.04 7.32 6.70 1xtfB1 GLY 597 H 0.16 0.10 0.20 -0.55 8.43 8.34 1xtfB1 GLY 597 HA2 0.14 0.09 0.68 -0.51 4.01 4.40 1xtfB1 GLY 597 HA3 0.10 0.04 0.37 -0.51 4.01 4.01 1xtfB1 HIS 598 H 0.18 0.21 0.23 -0.55 8.41 8.48 1xtfB1 HIS 598 HA 0.05 0.18 0.84 -0.75 4.63 4.95 1xtfB1 HIS 598 HB2 0.08 0.05 0.05 -0.04 3.26 3.41 1xtfB1 HIS 598 HB3 0.05 0.17 0.15 -0.04 3.20 3.53 1xtfB1 HIS 598 HD2 0.05 0.05 0.04 -0.04 6.97 7.07 1xtfB1 HIS 598 HE1 0.04 0.09 0.03 -0.04 7.75 7.86 1xtfB1 GLU 599 H -0.68 0.13 0.17 -0.55 8.60 7.67 1xtfB1 GLU 599 HA -0.03 0.17 0.50 -0.75 4.29 4.18 1xtfB1 GLU 599 HB2 -0.10 -0.01 0.04 -0.04 2.09 1.98 1xtfB1 GLU 599 HB3 -0.05 0.03 0.11 -0.04 1.99 2.04 1xtfB1 GLU 599 HG2 -0.12 0.02 0.04 -0.04 2.34 2.24 1xtfB1 GLU 599 HG3 -0.14 0.05 -0.01 -0.04 2.34 2.21 1xtfB1 VAL 600 H 0.39 -0.17 -0.09 -0.55 8.24 7.82 1xtfB1 VAL 600 HA 0.08 0.25 0.84 -0.75 4.13 4.55 1xtfB1 VAL 600 HB 0.08 0.04 -0.15 -0.04 2.12 2.05 1xtfB1 VAL 600 HG13 0.20 -0.01 -0.02 -0.04 0.97 1.09 1xtfB1 VAL 600 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 1xtfB1 LEU 601 H 0.36 -0.10 0.08 -0.55 8.37 8.16 1xtfB1 LEU 601 HA -0.04 0.15 0.53 -0.75 4.35 4.23 1xtfB1 LEU 601 HB2 -0.28 -0.07 0.10 -0.04 1.64 1.35 1xtfB1 LEU 601 HB3 -0.22 0.05 -0.05 -0.04 1.64 1.38 1xtfB1 LEU 601 HG -0.13 -0.10 0.03 -0.04 1.64 1.40 1xtfB1 LEU 601 HD13 -0.45 0.03 0.04 -0.04 0.93 0.51 1xtfB1 LEU 601 HD23 -0.23 0.03 -0.01 -0.04 0.89 0.64 1xtfB1 ASN 602 H -0.02 0.24 0.04 -0.55 8.53 8.24 1xtfB1 ASN 602 HA 0.07 0.16 0.72 -0.75 4.76 4.95 1xtfB1 ASN 602 HB2 0.07 0.03 0.15 -0.04 2.88 3.08 1xtfB1 ASN 602 HB3 0.08 -0.02 0.07 -0.04 2.79 2.88 1xtfB1 ASN 602 HD21 0.05 0.03 -0.04 -0.04 7.03 7.03 1xtfB1 ASN 602 HD22 0.06 -0.04 -0.02 -0.04 7.74 7.71 1xtfB1 LEU 603 H 0.08 0.31 -0.20 -0.55 8.37 8.02 1xtfB1 LEU 603 HA 0.06 0.01 0.24 -0.75 4.35 3.91 1xtfB1 LEU 603 HB2 0.14 0.05 -0.09 -0.04 1.64 1.70 1xtfB1 LEU 603 HB3 0.18 0.27 -0.19 -0.04 1.64 1.86 1xtfB1 LEU 603 HG 0.12 -0.05 -0.04 -0.04 1.64 1.63 1xtfB1 LEU 603 HD13 0.18 0.07 -0.07 -0.04 0.93 1.08 1xtfB1 LEU 603 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.85 1xtfB1 THR 604 H 0.11 0.08 -0.27 -0.55 8.28 7.65 1xtfB1 THR 604 HA 0.14 0.28 0.62 -0.75 4.39 4.67 1xtfB1 THR 604 HB 0.10 -0.01 0.08 -0.04 4.32 4.45 1xtfB1 THR 604 HG23 0.10 0.03 -0.07 -0.04 1.22 1.24 1xtfB1 ARG 605 H 0.14 0.44 -0.33 -0.55 8.46 8.15 1xtfB1 ARG 605 HA 0.26 0.31 0.81 -0.75 4.34 4.96 1xtfB1 ARG 605 HB2 0.17 -0.07 -0.02 -0.04 1.90 1.93 1xtfB1 ARG 605 HB3 0.32 -0.01 0.16 -0.04 1.80 2.22 1xtfB1 ARG 605 HG2 0.18 0.60 -0.19 -0.04 1.67 2.23 1xtfB1 ARG 605 HG3 0.12 -0.14 -0.57 -0.04 1.67 1.04 1xtfB1 ARG 605 HD2 0.13 -0.01 -0.04 -0.04 3.22 3.26 1xtfB1 ARG 605 HD3 0.08 -0.16 -0.19 -0.04 3.22 2.91 1xtfB1 ASN 606 H 0.17 0.07 0.05 -0.55 8.53 8.28 1xtfB1 ASN 606 HA 0.20 0.21 0.95 -0.75 4.76 5.37 1xtfB1 ASN 606 HB2 -0.14 0.01 0.19 -0.04 2.88 2.90 1xtfB1 ASN 606 HB3 -0.02 -0.04 -0.01 -0.04 2.79 2.67 1xtfB1 ASN 606 HD21 -0.82 -0.00 -0.13 -0.04 7.03 6.03 1xtfB1 ASN 606 HD22 -0.43 -0.03 -0.04 -0.04 7.74 7.19 1xtfB1 GLY 607 H 0.31 0.41 0.12 -0.55 8.43 8.72 1xtfB1 GLY 607 HA2 0.49 0.36 0.30 -0.51 4.01 4.65 1xtfB1 GLY 607 HA3 0.37 0.03 0.43 -0.51 4.01 4.32 1xtfB1 TYR 608 H 0.30 -0.11 -0.35 -0.55 8.29 7.58 1xtfB1 TYR 608 HA 0.11 0.08 0.54 -0.75 4.56 4.55 1xtfB1 TYR 608 HB2 0.11 -0.13 0.14 -0.04 3.06 3.14 1xtfB1 TYR 608 HB3 0.17 0.11 0.01 -0.04 2.98 3.22 1xtfB1 TYR 608 HD2 -0.00 0.03 -0.15 -0.04 7.15 6.99 1xtfB1 TYR 608 HE2 -0.07 0.06 -0.00 -0.04 6.85 6.80 1xtfB1 GLY 609 H 0.26 0.37 0.12 -0.55 8.43 8.64 1xtfB1 GLY 609 HA2 0.17 0.24 0.37 -0.51 4.01 4.28 1xtfB1 GLY 609 HA3 0.14 0.61 0.55 -0.51 4.01 4.80 1xtfB1 SER 610 H 0.14 0.39 0.14 -0.55 8.46 8.58 1xtfB1 SER 610 HA 0.16 0.07 0.64 -0.75 4.49 4.61 1xtfB1 SER 610 HB2 0.18 0.06 0.05 -0.04 3.95 4.20 1xtfB1 SER 610 HB3 0.17 -0.06 -0.16 -0.04 3.93 3.84 1xtfB1 THR 611 H 0.17 0.05 0.22 -0.55 8.28 8.17 1xtfB1 THR 611 HA 0.11 0.26 0.60 -0.75 4.39 4.60 1xtfB1 THR 611 HB 0.29 -0.01 0.22 -0.04 4.32 4.78 1xtfB1 THR 611 HG23 -0.01 -0.04 -0.39 -0.04 1.22 0.75 1xtfB1 GLN 612 H 0.06 0.68 0.46 -0.55 8.47 9.13 1xtfB1 GLN 612 HA 0.17 0.20 0.98 -0.75 4.36 4.95 1xtfB1 GLN 612 HB2 0.06 -0.01 0.21 -0.04 2.15 2.37 1xtfB1 GLN 612 HB3 0.08 -0.10 -0.02 -0.04 2.02 1.95 1xtfB1 GLN 612 HG2 0.10 0.24 0.06 -0.04 2.40 2.75 1xtfB1 GLN 612 HG3 0.08 -0.09 0.07 -0.04 2.39 2.41 1xtfB1 GLN 612 HE21 0.11 -0.18 -0.24 -0.04 6.97 6.62 1xtfB1 GLN 612 HE22 0.12 0.59 -0.23 -0.04 7.69 8.14 1xtfB1 TYR 613 H 0.27 0.90 0.37 -0.55 8.29 9.28 1xtfB1 TYR 613 HA 0.09 0.19 0.94 -0.75 4.56 5.03 1xtfB1 TYR 613 HB2 -0.03 -0.00 0.09 -0.04 3.06 3.08 1xtfB1 TYR 613 HB3 0.06 -0.05 -0.06 -0.04 2.98 2.89 1xtfB1 TYR 613 HD2 0.08 0.04 -0.16 -0.04 7.15 7.07 1xtfB1 TYR 613 HE2 0.21 0.03 -0.15 -0.04 6.85 6.90 1xtfB1 ILE 614 H 0.11 0.70 0.34 -0.55 8.25 8.85 1xtfB1 ILE 614 HA 0.12 0.27 1.15 -0.75 4.18 4.97 1xtfB1 ILE 614 HB 0.07 -0.02 0.18 -0.04 1.89 2.08 1xtfB1 ILE 614 HG12 0.04 -0.01 -0.13 -0.04 1.49 1.35 1xtfB1 ILE 614 HG13 0.06 -0.01 -0.19 -0.04 1.21 1.03 1xtfB1 ILE 614 HG23 0.04 -0.02 -0.28 -0.04 0.93 0.64 1xtfB1 ILE 614 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 1xtfB1 ARG 615 H 0.17 0.52 0.36 -0.55 8.46 8.96 1xtfB1 ARG 615 HA 0.22 0.27 0.55 -0.75 4.34 4.62 1xtfB1 ARG 615 HB2 0.20 -0.09 0.28 -0.04 1.90 2.26 1xtfB1 ARG 615 HB3 0.25 0.04 0.04 -0.04 1.80 2.08 1xtfB1 ARG 615 HG2 0.15 0.16 -0.02 -0.04 1.67 1.91 1xtfB1 ARG 615 HG3 0.14 -0.03 -0.05 -0.04 1.67 1.68 1xtfB1 ARG 615 HD2 0.11 -0.01 -0.01 -0.04 3.22 3.28 1xtfB1 ARG 615 HD3 0.12 -0.06 0.07 -0.04 3.22 3.30 1xtfB1 PHE 616 H 0.27 0.70 0.32 -0.55 8.34 9.07 1xtfB1 PHE 616 HA -0.65 0.05 0.63 -0.75 4.62 3.89 1xtfB1 PHE 616 HB2 -0.17 0.05 -0.37 -0.04 3.15 2.62 1xtfB1 PHE 616 HB3 -0.04 0.03 -0.18 -0.04 3.06 2.82 1xtfB1 PHE 616 HD2 -0.43 0.02 -0.19 -0.04 7.28 6.63 1xtfB1 PHE 616 HE2 -0.17 -0.05 -0.20 -0.04 7.38 6.91 1xtfB1 PHE 616 HZ -0.13 -0.02 -0.13 -0.04 7.32 7.01 1xtfB1 SER 617 H -2.01 0.22 0.10 -0.55 8.46 6.22 1xtfB1 SER 617 HA 0.00 0.24 0.82 -0.75 4.49 4.80 1xtfB1 SER 617 HB2 0.36 0.13 -0.01 -0.04 3.95 4.39 1xtfB1 SER 617 HB3 0.25 0.05 0.07 -0.04 3.93 4.26 1xtfB1 PRO 618 HA -0.17 0.17 0.61 -0.51 4.44 4.54 1xtfB1 PRO 618 HB2 -0.11 -0.00 0.00 -0.04 2.28 2.13 1xtfB1 PRO 618 HB3 0.05 0.05 -0.12 -0.04 2.02 1.96 1xtfB1 PRO 618 HG2 -0.13 0.02 -0.01 -0.04 2.03 1.87 1xtfB1 PRO 618 HG3 -0.34 0.10 0.06 -0.04 2.03 1.82 1xtfB1 PRO 618 HD2 -0.06 0.08 0.20 -0.04 3.68 3.86 1xtfB1 PRO 618 HD3 -0.39 0.19 0.01 -0.04 3.65 3.41 1xtfB1 ASP 619 H 0.01 0.03 -0.32 -0.55 8.40 7.58 1xtfB1 ASP 619 HA -0.18 0.19 0.64 -0.75 4.63 4.53 1xtfB1 ASP 619 HB2 -0.26 -0.00 0.02 -0.04 2.71 2.43 1xtfB1 ASP 619 HB3 -0.39 0.04 0.18 -0.04 2.70 2.49 1xtfB1 PHE 620 H 0.08 0.27 -0.23 -0.55 8.34 7.91 1xtfB1 PHE 620 HA -0.06 0.30 0.96 -0.75 4.62 5.06 1xtfB1 PHE 620 HB2 -0.13 -0.01 -0.09 -0.04 3.15 2.88 1xtfB1 PHE 620 HB3 -0.25 0.00 0.04 -0.04 3.06 2.81 1xtfB1 PHE 620 HD2 -0.28 -0.02 -0.17 -0.04 7.28 6.77 1xtfB1 PHE 620 HE2 -1.01 -0.02 -0.09 -0.04 7.38 6.22 1xtfB1 PHE 620 HZ -0.62 -0.06 -0.06 -0.04 7.32 6.54 1xtfB1 THR 621 H 0.13 0.47 0.34 -0.55 8.28 8.67 1xtfB1 THR 621 HA 0.23 0.11 0.55 -0.75 4.39 4.53 1xtfB1 THR 621 HB 0.30 0.05 -0.21 -0.04 4.32 4.42 1xtfB1 THR 621 HG23 0.35 0.00 -0.24 -0.04 1.22 1.29 1xtfB1 PHE 622 H 0.62 0.14 0.22 -0.55 8.34 8.76 1xtfB1 PHE 622 HA 0.16 0.30 1.14 -0.75 4.62 5.46 1xtfB1 PHE 622 HB2 0.22 -0.08 0.05 -0.04 3.15 3.30 1xtfB1 PHE 622 HB3 0.22 0.07 0.07 -0.04 3.06 3.38 1xtfB1 PHE 622 HD2 0.19 -0.03 0.01 -0.04 7.28 7.41 1xtfB1 PHE 622 HE2 -0.13 0.02 -0.04 -0.04 7.38 7.19 1xtfB1 PHE 622 HZ -0.38 0.19 0.05 -0.04 7.32 7.14 1xtfB1 GLY 623 H 0.21 0.68 0.41 -0.55 8.43 9.19 1xtfB1 GLY 623 HA2 0.21 0.34 1.07 -0.51 4.01 5.13 1xtfB1 GLY 623 HA3 0.32 -0.01 0.35 -0.51 4.01 4.16 1xtfB1 PHE 624 H -0.17 0.71 0.36 -0.55 8.34 8.69 1xtfB1 PHE 624 HA 0.10 0.13 0.87 -0.75 4.62 4.97 1xtfB1 PHE 624 HB2 0.06 0.04 0.10 -0.04 3.15 3.32 1xtfB1 PHE 624 HB3 0.09 0.00 -0.19 -0.04 3.06 2.92 1xtfB1 PHE 624 HD2 0.09 0.15 -0.31 -0.04 7.28 7.18 1xtfB1 PHE 624 HE2 -0.03 0.01 -0.52 -0.04 7.38 6.80 1xtfB1 PHE 624 HZ -0.11 0.08 -0.55 -0.04 7.32 6.69 1xtfB1 GLU 625 H 0.28 0.23 0.23 -0.55 8.60 8.79 1xtfB1 GLU 625 HA 0.08 0.42 1.07 -0.75 4.29 5.10 1xtfB1 GLU 625 HB2 0.12 -0.02 0.09 -0.04 2.09 2.24 1xtfB1 GLU 625 HB3 0.09 -0.05 0.01 -0.04 1.99 2.00 1xtfB1 GLU 625 HG2 0.02 0.13 -0.10 -0.04 2.34 2.35 1xtfB1 GLU 625 HG3 0.05 -0.08 -0.19 -0.04 2.34 2.09 1xtfB1 GLU 626 H 0.19 0.57 0.29 -0.55 8.60 9.11 1xtfB1 GLU 626 HA 0.13 0.04 0.37 -0.75 4.29 4.08 1xtfB1 GLU 626 HB2 0.28 0.34 -0.02 -0.04 2.09 2.65 1xtfB1 GLU 626 HB3 0.11 -0.02 -0.31 -0.04 1.99 1.73 1xtfB1 GLU 626 HG2 0.06 0.04 -0.03 -0.04 2.34 2.37 1xtfB1 GLU 626 HG3 0.03 -0.14 0.01 -0.04 2.34 2.19 1xtfB1 SER 627 H 0.08 0.14 -0.05 -0.55 8.46 8.08 1xtfB1 SER 627 HA 0.15 0.04 0.34 -0.75 4.49 4.26 1xtfB1 SER 627 HB2 0.18 0.08 0.47 -0.04 3.95 4.65 1xtfB1 SER 627 HB3 0.10 -0.03 -0.00 -0.04 3.93 3.96 1xtfB1 LEU 628 H 0.06 0.12 0.10 -0.55 8.37 8.11 1xtfB1 LEU 628 HA 0.05 0.06 0.48 -0.75 4.35 4.19 1xtfB1 LEU 628 HB2 0.09 -0.00 0.12 -0.04 1.64 1.80 1xtfB1 LEU 628 HB3 0.06 0.04 0.00 -0.04 1.64 1.70 1xtfB1 LEU 628 HG 0.02 -0.07 0.06 -0.04 1.64 1.61 1xtfB1 LEU 628 HD13 0.08 0.02 -0.00 -0.04 0.93 0.99 1xtfB1 LEU 628 HD23 0.03 0.01 0.00 -0.04 0.89 0.90 1xtfB1 GLU 629 H 0.04 0.27 0.20 -0.55 8.60 8.56 1xtfB1 GLU 629 HA 0.04 0.05 0.72 -0.75 4.29 4.36 1xtfB1 GLU 629 HB2 0.04 0.11 0.01 -0.04 2.09 2.21 1xtfB1 GLU 629 HB3 0.03 -0.17 0.01 -0.04 1.99 1.82 1xtfB1 GLU 629 HG2 0.05 0.04 0.01 -0.04 2.34 2.41 1xtfB1 GLU 629 HG3 0.06 0.05 -0.72 -0.04 2.34 1.69 1xtfB1 VAL 630 H 0.03 0.14 0.13 -0.55 8.24 8.00 1xtfB1 VAL 630 HA 0.02 0.08 0.42 -0.75 4.13 3.89 1xtfB1 VAL 630 HB 0.02 -0.03 0.06 -0.04 2.12 2.13 1xtfB1 VAL 630 HG13 0.02 0.01 0.02 -0.04 0.97 0.97 1xtfB1 VAL 630 HG23 0.02 0.00 0.07 -0.04 0.95 1.00 1xtfB1 ASP 631 H 0.02 -0.04 -0.29 -0.55 8.40 7.55 1xtfB1 ASP 631 HA 0.02 0.23 0.80 -0.75 4.63 4.92 1xtfB1 ASP 631 HB2 0.02 -0.02 -0.02 -0.04 2.71 2.65 1xtfB1 ASP 631 HB3 0.02 -0.06 0.10 -0.04 2.70 2.72 1xtfB1 THR 632 H 0.02 0.14 0.03 -0.55 8.28 7.92 1xtfB1 THR 632 HA 0.02 0.26 0.85 -0.75 4.39 4.76 1xtfB1 THR 632 HB 0.02 0.02 0.18 -0.04 4.32 4.50 1xtfB1 THR 632 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 1xtfB1 ASN 633 H 0.02 0.11 -0.32 -0.55 8.53 7.80 1xtfB1 ASN 633 HA 0.01 0.25 0.82 -0.75 4.76 5.09 1xtfB1 ASN 633 HB2 0.01 -0.04 0.14 -0.04 2.88 2.95 1xtfB1 ASN 633 HB3 0.01 0.01 0.10 -0.04 2.79 2.87 1xtfB1 ASN 633 HD21 0.01 0.05 -0.06 -0.04 7.03 6.99 1xtfB1 ASN 633 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1xtfB1 PRO 634 HA 0.02 0.10 0.42 -0.51 4.44 4.47 1xtfB1 PRO 634 HB2 0.02 -0.03 0.08 -0.04 2.28 2.32 1xtfB1 PRO 634 HB3 0.03 0.07 -0.05 -0.04 2.02 2.03 1xtfB1 PRO 634 HG2 0.02 0.05 -0.02 -0.04 2.03 2.03 1xtfB1 PRO 634 HG3 0.02 0.07 -0.10 -0.04 2.03 1.98 1xtfB1 PRO 634 HD2 0.01 0.12 -0.18 -0.04 3.68 3.59 1xtfB1 PRO 634 HD3 0.02 0.34 -0.13 -0.04 3.65 3.84 1xtfB1 LEU 635 H 0.01 0.31 -0.18 -0.55 8.37 7.96 1xtfB1 LEU 635 HA 0.01 0.08 0.31 -0.75 4.35 3.99 1xtfB1 LEU 635 HB2 0.01 0.00 0.06 -0.04 1.64 1.67 1xtfB1 LEU 635 HB3 0.01 -0.02 0.07 -0.04 1.64 1.66 1xtfB1 LEU 635 HG 0.00 0.04 -0.15 -0.04 1.64 1.49 1xtfB1 LEU 635 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 1xtfB1 LEU 635 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1xtfB1 LEU 636 H 0.01 0.05 -0.19 -0.55 8.37 7.69 1xtfB1 LEU 636 HA -0.00 0.13 0.60 -0.75 4.35 4.33 1xtfB1 LEU 636 HB2 0.00 0.02 0.00 -0.04 1.64 1.63 1xtfB1 LEU 636 HB3 -0.01 0.03 0.11 -0.04 1.64 1.73 1xtfB1 LEU 636 HG 0.00 -0.09 -0.01 -0.04 1.64 1.50 1xtfB1 LEU 636 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1xtfB1 LEU 636 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.82 1xtfB1 GLY 637 H 0.01 0.31 -0.50 -0.55 8.43 7.71 1xtfB1 GLY 637 HA2 0.01 0.01 0.29 -0.51 4.01 3.82 1xtfB1 GLY 637 HA3 0.00 0.13 0.49 -0.51 4.01 4.13 1xtfB1 ALA 638 H 0.02 0.07 0.11 -0.55 8.40 8.05 1xtfB1 ALA 638 HA 0.06 0.03 0.40 -0.75 4.34 4.08 1xtfB1 ALA 638 HB3 0.07 -0.03 0.07 -0.04 1.41 1.48 1xtfB1 GLY 639 H 0.14 0.34 0.34 -0.55 8.43 8.71 1xtfB1 GLY 639 HA2 -0.15 0.09 0.56 -0.51 4.01 3.99 1xtfB1 GLY 639 HA3 -0.14 -0.01 0.38 -0.51 4.01 3.73 1xtfB1 LYS 640 H -0.45 0.11 0.19 -0.55 8.42 7.71 1xtfB1 LYS 640 HA -0.17 0.29 0.96 -0.75 4.32 4.65 1xtfB1 LYS 640 HB2 -0.24 -0.13 0.16 -0.04 1.87 1.62 1xtfB1 LYS 640 HB3 -0.13 0.05 0.02 -0.04 1.79 1.70 1xtfB1 LYS 640 HG2 -0.07 0.06 -0.12 -0.04 1.46 1.29 1xtfB1 LYS 640 HG3 -0.13 0.01 -0.06 -0.04 1.46 1.24 1xtfB1 LYS 640 HD2 -0.09 -0.05 -0.02 -0.04 1.69 1.48 1xtfB1 LYS 640 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.55 1xtfB1 LYS 640 HE2 -0.06 0.04 -0.01 -0.04 2.99 2.91 1xtfB1 LYS 640 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1xtfB1 PHE 641 H -0.30 0.72 0.29 -0.55 8.34 8.50 1xtfB1 PHE 641 HA -0.44 0.23 1.09 -0.75 4.62 4.75 1xtfB1 PHE 641 HB2 -1.26 -0.05 -0.18 -0.04 3.15 1.61 1xtfB1 PHE 641 HB3 -0.43 0.06 -0.04 -0.04 3.06 2.60 1xtfB1 PHE 641 HD2 -0.21 0.06 -0.36 -0.04 7.28 6.73 1xtfB1 PHE 641 HE2 0.02 0.20 -0.13 -0.04 7.38 7.44 1xtfB1 PHE 641 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.25 1xtfB1 ALA 642 H -0.26 0.46 0.26 -0.55 8.40 8.32 1xtfB1 ALA 642 HA -0.01 0.23 1.02 -0.75 4.34 4.82 1xtfB1 ALA 642 HB3 -0.70 0.00 -0.10 -0.04 1.41 0.57 1xtfB1 THR 643 H 0.39 0.53 0.26 -0.55 8.28 8.91 1xtfB1 THR 643 HA 0.43 0.09 0.58 -0.75 4.39 4.73 1xtfB1 THR 643 HB 0.44 -0.11 0.19 -0.04 4.32 4.79 1xtfB1 THR 643 HG23 0.24 -0.01 -0.21 -0.04 1.22 1.20 1xtfB1 ASP 644 H 0.28 0.18 0.20 -0.55 8.40 8.51 1xtfB1 ASP 644 HA 0.49 0.21 0.52 -0.75 4.63 5.10 1xtfB1 ASP 644 HB2 0.27 0.09 0.15 -0.04 2.71 3.18 1xtfB1 ASP 644 HB3 0.15 -0.08 0.15 -0.04 2.70 2.88 1xtfB1 PRO 645 HA 0.28 0.06 0.38 -0.51 4.44 4.66 1xtfB1 PRO 645 HB2 -0.04 0.00 -0.01 -0.04 2.28 2.19 1xtfB1 PRO 645 HB3 0.16 0.10 0.10 -0.04 2.02 2.34 1xtfB1 PRO 645 HG2 -0.08 0.08 0.04 -0.04 2.03 2.03 1xtfB1 PRO 645 HG3 0.22 0.15 0.09 -0.04 2.03 2.45 1xtfB1 PRO 645 HD2 0.09 0.05 0.17 -0.04 3.68 3.95 1xtfB1 PRO 645 HD3 0.52 0.30 0.31 -0.04 3.65 4.73 1xtfB1 ALA 646 H 0.01 0.15 -0.33 -0.55 8.40 7.69 1xtfB1 ALA 646 HA -0.14 0.10 0.43 -0.75 4.34 3.97 1xtfB1 ALA 646 HB3 -0.41 0.04 -0.03 -0.04 1.41 0.97 1xtfB1 VAL 647 H 0.05 0.41 -0.26 -0.55 8.24 7.89 1xtfB1 VAL 647 HA 0.18 0.08 0.46 -0.75 4.13 4.11 1xtfB1 VAL 647 HB 0.16 0.15 0.11 -0.04 2.12 2.50 1xtfB1 VAL 647 HG13 0.15 -0.00 -0.10 -0.04 0.97 0.97 1xtfB1 VAL 647 HG23 0.28 -0.01 -0.07 -0.04 0.95 1.11 1xtfB1 THR 648 H 0.17 0.26 -0.14 -0.55 8.28 8.02 1xtfB1 THR 648 HA 0.19 0.01 0.30 -0.75 4.39 4.13 1xtfB1 THR 648 HB 0.43 0.15 0.10 -0.04 4.32 4.96 1xtfB1 THR 648 HG23 0.66 0.00 -0.03 -0.04 1.22 1.81 1xtfB1 LEU 649 H -0.09 0.47 -0.29 -0.55 8.37 7.92 1xtfB1 LEU 649 HA -0.58 0.07 0.49 -0.75 4.35 3.57 1xtfB1 LEU 649 HB2 -0.96 0.02 0.00 -0.04 1.64 0.67 1xtfB1 LEU 649 HB3 -0.44 0.05 0.06 -0.04 1.64 1.27 1xtfB1 LEU 649 HG -0.67 -0.01 -0.24 -0.04 1.64 0.68 1xtfB1 LEU 649 HD13 -0.97 -0.01 -0.07 -0.04 0.93 -0.16 1xtfB1 LEU 649 HD23 -0.77 0.00 -0.14 -0.04 0.89 -0.06 1xtfB1 ALA 650 H -0.23 0.54 -0.21 -0.55 8.40 7.96 1xtfB1 ALA 650 HA -0.50 0.00 0.24 -0.75 4.34 3.33 1xtfB1 ALA 650 HB3 -0.88 0.02 0.08 -0.04 1.41 0.59 1xtfB1 HIS 651 H 0.01 0.58 -0.34 -0.55 8.41 8.13 1xtfB1 HIS 651 HA -0.08 0.01 0.33 -0.75 4.63 4.13 1xtfB1 HIS 651 HB2 0.07 0.04 0.07 -0.04 3.26 3.39 1xtfB1 HIS 651 HB3 0.07 0.17 0.10 -0.04 3.20 3.50 1xtfB1 HIS 651 HD2 0.19 0.07 -0.21 -0.04 6.97 6.98 1xtfB1 HIS 651 HE1 0.25 0.00 -0.01 -0.04 7.75 7.95 1xtfB1 GLN 652 H 0.06 0.41 -0.17 -0.55 8.47 8.22 1xtfB1 GLN 652 HA 0.15 -0.04 0.38 -0.75 4.36 4.10 1xtfB1 GLN 652 HB2 -0.12 0.14 0.07 -0.04 2.15 2.19 1xtfB1 GLN 652 HB3 -0.00 -0.04 -0.08 -0.04 2.02 1.85 1xtfB1 GLN 652 HG2 0.14 0.19 0.09 -0.04 2.40 2.79 1xtfB1 GLN 652 HG3 0.10 0.03 -0.06 -0.04 2.39 2.43 1xtfB1 GLN 652 HE21 -0.58 0.02 -0.16 -0.04 6.97 6.20 1xtfB1 GLN 652 HE22 0.20 0.02 -0.10 -0.04 7.69 7.77 1xtfB1 LEU 653 H -0.20 0.56 -0.24 -0.55 8.37 7.94 1xtfB1 LEU 653 HA -0.10 0.03 0.41 -0.75 4.35 3.94 1xtfB1 LEU 653 HB2 -0.28 0.09 0.03 -0.04 1.64 1.45 1xtfB1 LEU 653 HB3 -0.17 -0.02 -0.06 -0.04 1.64 1.34 1xtfB1 LEU 653 HG -0.33 0.08 -0.10 -0.04 1.64 1.25 1xtfB1 LEU 653 HD13 -0.46 -0.02 -0.15 -0.04 0.93 0.26 1xtfB1 LEU 653 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.68 1xtfB1 ILE 654 H -0.24 0.56 -0.22 -0.55 8.25 7.80 1xtfB1 ILE 654 HA -0.24 0.03 0.45 -0.75 4.18 3.67 1xtfB1 ILE 654 HB -0.39 0.13 0.18 -0.04 1.89 1.76 1xtfB1 ILE 654 HG12 0.00 -0.04 -0.13 -0.04 1.49 1.29 1xtfB1 ILE 654 HG13 -0.17 0.14 -0.04 -0.04 1.21 1.10 1xtfB1 ILE 654 HG23 -0.33 0.02 -0.01 -0.04 0.93 0.57 1xtfB1 ILE 654 HD13 0.05 -0.01 -0.37 -0.04 0.88 0.52 1xtfB1 HIS 655 H -0.31 0.38 -0.15 -0.55 8.41 7.79 1xtfB1 HIS 655 HA -0.22 0.00 0.41 -0.75 4.63 4.06 1xtfB1 HIS 655 HB2 -0.08 0.23 0.17 -0.04 3.26 3.54 1xtfB1 HIS 655 HB3 -0.01 -0.04 -0.03 -0.04 3.20 3.08 1xtfB1 HIS 655 HD2 -0.07 -0.01 -0.07 -0.04 6.97 6.77 1xtfB1 HIS 655 HE1 0.10 -0.09 -0.15 -0.04 7.75 7.57 1xtfB1 ALA 656 H -0.03 0.35 -0.35 -0.55 8.40 7.82 1xtfB1 ALA 656 HA 0.06 -0.02 0.40 -0.75 4.34 4.03 1xtfB1 ALA 656 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1xtfB1 GLY 657 H -0.09 0.62 -0.11 -0.55 8.43 8.30 1xtfB1 GLY 657 HA2 0.14 0.04 0.41 -0.51 4.01 4.09 1xtfB1 GLY 657 HA3 0.00 0.06 0.31 -0.51 4.01 3.88 1xtfB1 HIS 658 H -0.23 0.48 -0.14 -0.55 8.41 7.97 1xtfB1 HIS 658 HA 0.01 0.04 0.24 -0.75 4.63 4.16 1xtfB1 HIS 658 HB2 0.03 0.10 0.09 -0.04 3.26 3.44 1xtfB1 HIS 658 HB3 -0.05 -0.11 -0.18 -0.04 3.20 2.81 1xtfB1 HIS 658 HD2 -0.10 -0.07 -0.12 -0.04 6.97 6.64 1xtfB1 HIS 658 HE1 -0.17 -0.08 -0.05 -0.04 7.75 7.40 1xtfB1 ARG 659 H 0.14 0.50 -0.20 -0.55 8.46 8.35 1xtfB1 ARG 659 HA 0.14 -0.02 0.66 -0.75 4.34 4.36 1xtfB1 ARG 659 HB2 0.11 0.14 0.10 -0.04 1.90 2.21 1xtfB1 ARG 659 HB3 0.11 -0.08 0.01 -0.04 1.80 1.80 1xtfB1 ARG 659 HG2 0.11 -0.13 0.01 -0.04 1.67 1.62 1xtfB1 ARG 659 HG3 0.15 0.11 0.07 -0.04 1.67 1.95 1xtfB1 ARG 659 HD2 0.10 0.01 -0.16 -0.04 3.22 3.14 1xtfB1 ARG 659 HD3 0.09 0.01 -0.14 -0.04 3.22 3.13 1xtfB1 LEU 660 H 0.15 0.72 -0.01 -0.55 8.37 8.68 1xtfB1 LEU 660 HA 0.08 -0.03 0.56 -0.75 4.35 4.20 1xtfB1 LEU 660 HB2 0.15 0.04 0.18 -0.04 1.64 1.97 1xtfB1 LEU 660 HB3 -0.07 0.17 0.11 -0.04 1.64 1.80 1xtfB1 LEU 660 HG 0.08 -0.04 0.11 -0.04 1.64 1.75 1xtfB1 LEU 660 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1xtfB1 LEU 660 HD23 0.06 0.09 0.11 -0.04 0.89 1.11 1xtfB1 TYR 661 H 0.33 0.32 -0.39 -0.55 8.29 7.99 1xtfB1 TYR 661 HA 0.14 0.25 0.50 -0.75 4.56 4.70 1xtfB1 TYR 661 HB2 0.15 0.07 0.01 -0.04 3.06 3.25 1xtfB1 TYR 661 HB3 0.33 -0.09 0.04 -0.04 2.98 3.23 1xtfB1 TYR 661 HD2 0.09 0.10 -0.03 -0.04 7.15 7.28 1xtfB1 TYR 661 HE2 -0.02 0.12 -0.11 -0.04 6.85 6.80 1xtfB1 GLY 662 H 0.20 0.30 -0.60 -0.55 8.43 7.79 1xtfB1 GLY 662 HA2 0.17 0.04 0.21 -0.51 4.01 3.92 1xtfB1 GLY 662 HA3 0.26 -0.29 0.18 -0.51 4.01 3.64 1xtfB1 ILE 663 H 0.05 0.63 -0.07 -0.55 8.25 8.31 1xtfB1 ILE 663 HA -1.28 0.17 0.99 -0.75 4.18 3.31 1xtfB1 ILE 663 HB -0.51 -0.10 0.13 -0.04 1.89 1.36 1xtfB1 ILE 663 HG12 0.09 0.12 -0.08 -0.04 1.49 1.58 1xtfB1 ILE 663 HG13 -0.18 -0.07 -0.17 -0.04 1.21 0.76 1xtfB1 ILE 663 HG23 0.13 0.06 -0.20 -0.04 0.93 0.88 1xtfB1 ILE 663 HD13 -0.20 -0.02 -0.08 -0.04 0.88 0.54 1xtfB1 ALA 664 H -0.04 0.46 -0.01 -0.55 8.40 8.27 1xtfB1 ALA 664 HA -0.13 0.04 0.40 -0.75 4.34 3.90 1xtfB1 ALA 664 HB3 0.06 -0.01 -0.06 -0.04 1.41 1.35 1xtfB1 ILE 665 H -0.17 0.11 0.13 -0.55 8.25 7.77 1xtfB1 ILE 665 HA -0.26 0.20 0.83 -0.75 4.18 4.21 1xtfB1 ILE 665 HB -0.39 -0.13 0.03 -0.04 1.89 1.36 1xtfB1 ILE 665 HG12 -0.68 0.05 -0.05 -0.04 1.49 0.77 1xtfB1 ILE 665 HG13 -1.63 -0.05 -0.08 -0.04 1.21 -0.59 1xtfB1 ILE 665 HG23 -0.54 0.04 -0.04 -0.04 0.93 0.35 1xtfB1 ILE 665 HD13 -1.19 0.05 -0.15 -0.04 0.88 -0.45 1xtfB1 ASN 666 H -0.02 0.15 0.12 -0.55 8.53 8.24 1xtfB1 ASN 666 HA 0.02 0.13 0.37 -0.75 4.76 4.52 1xtfB1 ASN 666 HB2 0.05 0.10 0.15 -0.04 2.88 3.14 1xtfB1 ASN 666 HB3 0.04 -0.07 0.13 -0.04 2.79 2.85 1xtfB1 ASN 666 HD21 0.03 0.03 0.01 -0.04 7.03 7.05 1xtfB1 ASN 666 HD22 0.04 0.05 0.03 -0.04 7.74 7.81 1xtfB1 PRO 667 HA 0.01 0.06 0.55 -0.51 4.44 4.55 1xtfB1 PRO 667 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1xtfB1 PRO 667 HB3 0.01 0.03 0.16 -0.04 2.02 2.17 1xtfB1 PRO 667 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1xtfB1 PRO 667 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1xtfB1 PRO 667 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 1xtfB1 PRO 667 HD3 0.01 0.23 0.19 -0.04 3.65 4.04 1xtfB1 ASN 668 H 0.00 0.06 -0.42 -0.55 8.53 7.62 1xtfB1 ASN 668 HA -0.01 0.14 0.47 -0.75 4.76 4.60 1xtfB1 ASN 668 HB2 -0.01 0.01 0.09 -0.04 2.88 2.93 1xtfB1 ASN 668 HB3 -0.00 0.00 0.03 -0.04 2.79 2.78 1xtfB1 ASN 668 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1xtfB1 ASN 668 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 1xtfB1 ARG 669 H 0.00 0.39 -0.38 -0.55 8.46 7.92 1xtfB1 ARG 669 HA -0.05 0.08 0.63 -0.75 4.34 4.24 1xtfB1 ARG 669 HB2 0.04 0.09 0.17 -0.04 1.90 2.16 1xtfB1 ARG 669 HB3 0.08 -0.02 0.04 -0.04 1.80 1.87 1xtfB1 ARG 669 HG2 0.06 -0.09 -0.02 -0.04 1.67 1.58 1xtfB1 ARG 669 HG3 0.22 -0.02 0.04 -0.04 1.67 1.88 1xtfB1 ARG 669 HD2 0.02 0.05 -0.09 -0.04 3.22 3.16 1xtfB1 ARG 669 HD3 0.07 -0.00 -0.03 -0.04 3.22 3.22 1xtfB1 VAL 670 H -0.17 0.26 0.18 -0.55 8.24 7.96 1xtfB1 VAL 670 HA -0.14 0.02 0.92 -0.75 4.13 4.17 1xtfB1 VAL 670 HB -0.02 0.03 -0.49 -0.04 2.12 1.60 1xtfB1 VAL 670 HG13 -0.03 0.04 -0.43 -0.04 0.97 0.50 1xtfB1 VAL 670 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.61 1xtfB1 PHE 671 H 0.06 0.79 0.20 -0.55 8.34 8.83 1xtfB1 PHE 671 HA -0.01 0.12 0.96 -0.75 4.62 4.93 1xtfB1 PHE 671 HB2 -0.01 0.00 0.00 -0.04 3.15 3.10 1xtfB1 PHE 671 HB3 -0.02 0.17 0.10 -0.04 3.06 3.27 1xtfB1 PHE 671 HD2 -0.07 0.04 -0.00 -0.04 7.28 7.21 1xtfB1 PHE 671 HE2 -0.77 -0.01 0.01 -0.04 7.38 6.56 1xtfB1 PHE 671 HZ -0.58 0.02 -0.05 -0.04 7.32 6.67 1xtfB1 LYS 672 H 0.12 0.12 0.21 -0.55 8.42 8.31 1xtfB1 LYS 672 HA -0.01 0.25 0.83 -0.75 4.32 4.64 1xtfB1 LYS 672 HB2 0.00 -0.01 0.11 -0.04 1.87 1.92 1xtfB1 LYS 672 HB3 0.02 -0.03 0.22 -0.04 1.79 1.96 1xtfB1 LYS 672 HG2 -0.04 0.00 0.05 -0.04 1.46 1.43 1xtfB1 LYS 672 HG3 -0.08 -0.15 -0.17 -0.04 1.46 1.01 1xtfB1 LYS 672 HD2 -0.11 -0.01 0.10 -0.04 1.69 1.63 1xtfB1 LYS 672 HD3 -0.07 0.50 0.29 -0.04 1.68 2.36 1xtfB1 LYS 672 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1xtfB1 LYS 672 HE3 -0.03 0.01 0.03 -0.04 2.99 2.97 1xtfB1 VAL 673 H -0.11 0.78 0.32 -0.55 8.24 8.69 1xtfB1 VAL 673 HA -0.46 0.27 1.00 -0.75 4.13 4.18 1xtfB1 VAL 673 HB -0.49 -0.03 0.19 -0.04 2.12 1.75 1xtfB1 VAL 673 HG13 -0.15 0.00 -0.12 -0.04 0.97 0.66 1xtfB1 VAL 673 HG23 -0.10 0.01 -0.10 -0.04 0.95 0.72 1xtfB1 ASN 674 H -0.21 0.11 -0.12 -0.55 8.53 7.77 1xtfB1 ASN 674 HA -0.27 0.10 0.54 -0.75 4.76 4.38 1xtfB1 ASN 674 HB2 -0.31 0.23 0.08 -0.04 2.88 2.85 1xtfB1 ASN 674 HB3 -0.43 -0.02 0.09 -0.04 2.79 2.39 1xtfB1 ASN 674 HD21 -1.07 -0.16 -0.28 -0.04 7.03 5.47 1xtfB1 ASN 674 HD22 -0.68 0.67 -2.36 -0.04 7.74 5.33 1xtfB1 THR 675 H -0.23 0.39 0.17 -0.55 8.28 8.06 1xtfB1 THR 675 HA -0.04 0.06 0.56 -0.75 4.39 4.22 1xtfB1 THR 675 HB -0.13 0.07 0.23 -0.04 4.32 4.46 1xtfB1 THR 675 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 1xtfB1 ASN 676 H -0.02 0.12 -0.02 -0.55 8.53 8.07 1xtfB1 ASN 676 HA 0.18 -0.02 0.30 -0.75 4.76 4.47 1xtfB1 ASN 676 HB2 0.02 0.37 0.28 -0.04 2.88 3.51 1xtfB1 ASN 676 HB3 0.06 -0.02 0.26 -0.04 2.79 3.05 1xtfB1 ASN 676 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.03 1xtfB1 ASN 676 HD22 0.06 0.01 0.03 -0.04 7.74 7.80 1xtfB1 ALA 677 H -0.40 0.03 -0.20 -0.55 8.40 7.28 1xtfB1 ALA 677 HA 0.10 0.08 0.48 -0.75 4.34 4.24 1xtfB1 ALA 677 HB3 -0.04 0.07 -0.03 -0.04 1.41 1.37 1xtfB1 TYR 678 H 0.44 0.15 -0.01 -0.55 8.29 8.32 1xtfB1 TYR 678 HA -0.03 0.26 0.84 -0.75 4.56 4.88 1xtfB1 TYR 678 HB2 -0.17 0.01 0.07 -0.04 3.06 2.92 1xtfB1 TYR 678 HB3 -0.18 0.04 0.18 -0.04 2.98 2.98 1xtfB1 TYR 678 HD2 0.02 0.03 -0.01 -0.04 7.15 7.15 1xtfB1 TYR 678 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1xtfB1 TYR 679 H 0.25 0.18 -0.36 -0.55 8.29 7.81 1xtfB1 TYR 679 HA 0.06 0.28 0.96 -0.75 4.56 5.11 1xtfB1 TYR 679 HB2 0.05 0.03 -0.08 -0.04 3.06 3.02 1xtfB1 TYR 679 HB3 0.04 -0.12 0.10 -0.04 2.98 2.96 1xtfB1 TYR 679 HD2 0.08 -0.10 -0.10 -0.04 7.15 6.98 1xtfB1 TYR 679 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 1xtfB1 GLU 680 H 0.18 0.17 0.12 -0.55 8.60 8.52 1xtfB1 GLU 680 HA 0.06 0.11 0.37 -0.75 4.29 4.07 1xtfB1 GLU 680 HB2 0.08 -0.03 0.11 -0.04 2.09 2.21 1xtfB1 GLU 680 HB3 0.05 0.06 0.02 -0.04 1.99 2.08 1xtfB1 GLU 680 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 1xtfB1 GLU 680 HG3 0.08 -0.04 0.11 -0.04 2.34 2.46 1xtfB1 MET 681 H 0.10 0.05 -0.15 -0.55 8.47 7.93 1xtfB1 MET 681 HA 0.04 0.07 0.31 -0.75 4.52 4.19 1xtfB1 MET 681 HB2 0.05 -0.03 -0.03 -0.04 2.15 2.09 1xtfB1 MET 681 HB3 0.03 0.07 0.15 -0.04 2.03 2.24 1xtfB1 MET 681 HG2 0.02 0.04 0.04 -0.04 2.63 2.69 1xtfB1 MET 681 HG3 0.04 -0.10 0.05 -0.04 2.56 2.51 1xtfB1 MET 681 HE3 0.00 0.01 0.03 -0.04 2.10 2.10 1xtfB1 SER 682 H 0.07 0.14 -1.55 -0.55 8.46 6.57 1xtfB1 SER 682 HA 0.04 0.12 0.42 -0.75 4.49 4.32 1xtfB1 SER 682 HB2 0.04 -0.02 0.04 -0.04 3.95 3.96 1xtfB1 SER 682 HB3 0.06 0.18 -0.15 -0.04 3.93 3.97 1xtfB1 GLY 683 H 0.02 0.16 0.13 -0.55 8.43 8.20 1xtfB1 GLY 683 HA2 -0.00 0.05 0.65 -0.51 4.01 4.20 1xtfB1 GLY 683 HA3 0.01 -0.01 0.34 -0.51 4.01 3.83 1xtfB1 LEU 684 H -0.03 0.12 0.12 -0.55 8.37 8.04 1xtfB1 LEU 684 HA 0.00 0.20 0.82 -0.75 4.35 4.63 1xtfB1 LEU 684 HB2 -0.05 0.07 -0.00 -0.04 1.64 1.62 1xtfB1 LEU 684 HB3 -0.06 -0.13 -0.01 -0.04 1.64 1.41 1xtfB1 LEU 684 HG 0.02 0.11 -0.28 -0.04 1.64 1.45 1xtfB1 LEU 684 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 1xtfB1 LEU 684 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1xtfB1 GLU 685 H 0.01 0.30 -0.06 -0.55 8.60 8.31 1xtfB1 GLU 685 HA 0.01 0.35 1.01 -0.75 4.29 4.92 1xtfB1 GLU 685 HB2 -0.00 0.00 -0.22 -0.04 2.09 1.83 1xtfB1 GLU 685 HB3 0.00 -0.04 -0.33 -0.04 1.99 1.58 1xtfB1 GLU 685 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.17 1xtfB1 GLU 685 HG3 -0.00 -0.14 -0.29 -0.04 2.34 1.87 1xtfB1 VAL 686 H 0.05 0.41 0.19 -0.55 8.24 8.35 1xtfB1 VAL 686 HA 0.09 0.10 0.72 -0.75 4.13 4.29 1xtfB1 VAL 686 HB 0.09 0.03 0.04 -0.04 2.12 2.24 1xtfB1 VAL 686 HG13 0.02 0.04 -0.04 -0.04 0.97 0.95 1xtfB1 VAL 686 HG23 0.09 0.00 -0.10 -0.04 0.95 0.90 1xtfB1 SER 687 H 0.10 0.11 0.18 -0.55 8.46 8.31 1xtfB1 SER 687 HA 0.04 0.17 0.55 -0.75 4.49 4.49 1xtfB1 SER 687 HB2 0.05 0.10 0.19 -0.04 3.95 4.25 1xtfB1 SER 687 HB3 0.04 0.14 0.18 -0.04 3.93 4.25 1xtfB1 PHE 688 H 0.14 0.72 0.33 -0.55 8.34 8.98 1xtfB1 PHE 688 HA 0.32 0.04 0.39 -0.75 4.62 4.61 1xtfB1 PHE 688 HB2 -0.15 0.04 -0.00 -0.04 3.15 2.99 1xtfB1 PHE 688 HB3 -0.06 0.02 0.08 -0.04 3.06 3.07 1xtfB1 PHE 688 HD2 0.12 -0.05 -0.01 -0.04 7.28 7.30 1xtfB1 PHE 688 HE2 0.28 0.04 -0.12 -0.04 7.38 7.54 1xtfB1 PHE 688 HZ 0.19 0.02 -0.06 -0.04 7.32 7.43 1xtfB1 GLU 689 H 0.08 0.17 -0.12 -0.55 8.60 8.19 1xtfB1 GLU 689 HA -0.05 0.11 0.37 -0.75 4.29 3.97 1xtfB1 GLU 689 HB2 0.06 -0.02 0.10 -0.04 2.09 2.19 1xtfB1 GLU 689 HB3 0.18 0.03 -0.04 -0.04 1.99 2.11 1xtfB1 GLU 689 HG2 -0.09 -0.01 0.14 -0.04 2.34 2.35 1xtfB1 GLU 689 HG3 0.05 0.08 0.07 -0.04 2.34 2.51 1xtfB1 GLU 690 H 0.09 0.10 -0.24 -0.55 8.60 8.00 1xtfB1 GLU 690 HA 0.02 0.08 0.47 -0.75 4.29 4.11 1xtfB1 GLU 690 HB2 -0.17 0.10 0.10 -0.04 2.09 2.08 1xtfB1 GLU 690 HB3 -0.96 -0.02 -0.06 -0.04 1.99 0.91 1xtfB1 GLU 690 HG2 0.18 -0.01 0.09 -0.04 2.34 2.56 1xtfB1 GLU 690 HG3 -0.33 -0.00 0.08 -0.04 2.34 2.05 1xtfB1 LEU 691 H 0.05 0.50 -0.10 -0.55 8.37 8.28 1xtfB1 LEU 691 HA -0.02 -0.03 0.39 -0.75 4.35 3.93 1xtfB1 LEU 691 HB2 0.19 0.06 0.06 -0.04 1.64 1.92 1xtfB1 LEU 691 HB3 0.11 0.08 -0.03 -0.04 1.64 1.76 1xtfB1 LEU 691 HG 0.08 0.04 -0.09 -0.04 1.64 1.63 1xtfB1 LEU 691 HD13 0.25 -0.02 -0.16 -0.04 0.93 0.96 1xtfB1 LEU 691 HD23 0.11 0.02 -0.01 -0.04 0.89 0.97 1xtfB1 ARG 692 H 0.16 0.49 -0.24 -0.55 8.46 8.32 1xtfB1 ARG 692 HA 0.09 0.02 0.48 -0.75 4.34 4.18 1xtfB1 ARG 692 HB2 0.17 -0.07 0.09 -0.04 1.90 2.05 1xtfB1 ARG 692 HB3 0.10 0.13 0.15 -0.04 1.80 2.14 1xtfB1 ARG 692 HG2 0.02 0.04 -0.37 -0.04 1.67 1.31 1xtfB1 ARG 692 HG3 -0.05 0.29 0.04 -0.04 1.67 1.91 1xtfB1 ARG 692 HD2 -0.37 -0.09 0.01 -0.04 3.22 2.72 1xtfB1 ARG 692 HD3 -0.67 0.05 0.00 -0.04 3.22 2.56 1xtfB1 THR 693 H 0.02 0.32 -0.11 -0.55 8.28 7.97 1xtfB1 THR 693 HA -0.05 0.20 0.51 -0.75 4.39 4.29 1xtfB1 THR 693 HB -0.15 -0.05 0.22 -0.04 4.32 4.30 1xtfB1 THR 693 HG23 -0.83 -0.04 -0.05 -0.04 1.22 0.27 1xtfB1 PHE 694 H 0.11 0.63 -0.05 -0.55 8.34 8.47 1xtfB1 PHE 694 HA 0.12 -0.09 0.55 -0.75 4.62 4.44 1xtfB1 PHE 694 HB2 0.06 -0.02 0.11 -0.04 3.15 3.25 1xtfB1 PHE 694 HB3 -0.00 0.10 0.10 -0.04 3.06 3.22 1xtfB1 PHE 694 HD2 0.22 0.21 -0.19 -0.04 7.28 7.48 1xtfB1 PHE 694 HE2 0.09 0.02 -0.14 -0.04 7.38 7.30 1xtfB1 PHE 694 HZ 0.05 0.27 -0.37 -0.04 7.32 7.23 1xtfB1 GLY 695 H 0.16 0.52 -0.21 -0.55 8.43 8.35 1xtfB1 GLY 695 HA2 0.06 0.15 0.33 -0.51 4.01 4.04 1xtfB1 GLY 695 HA3 -0.02 0.00 0.37 -0.51 4.01 3.85 1xtfB1 GLY 696 H -0.04 0.17 0.18 -0.55 8.43 8.18 1xtfB1 GLY 696 HA2 -0.10 0.08 0.36 -0.51 4.01 3.84 1xtfB1 GLY 696 HA3 0.04 0.06 0.43 -0.51 4.01 4.03 1xtfB1 HIS 697 H 0.06 0.20 0.20 -0.55 8.41 8.33 1xtfB1 HIS 697 HA -0.06 0.07 0.37 -0.75 4.63 4.26 1xtfB1 HIS 697 HB2 0.08 0.06 0.14 -0.04 3.26 3.50 1xtfB1 HIS 697 HB3 -0.00 0.01 0.08 -0.04 3.20 3.25 1xtfB1 HIS 697 HD2 0.05 0.04 0.06 -0.04 6.97 7.07 1xtfB1 HIS 697 HE1 -0.01 0.01 0.00 -0.04 7.75 7.70 1xtfB1 ASP 698 H 0.23 0.35 -0.43 -0.55 8.40 8.00 1xtfB1 ASP 698 HA 0.14 0.12 0.70 -0.75 4.63 4.85 1xtfB1 ASP 698 HB2 0.23 0.24 0.06 -0.04 2.71 3.20 1xtfB1 ASP 698 HB3 0.17 -0.04 0.12 -0.04 2.70 2.91 1xtfB1 ALA 699 H 0.02 0.67 -0.34 -0.55 8.40 8.20 1xtfB1 ALA 699 HA 0.01 0.10 0.53 -0.75 4.34 4.22 1xtfB1 ALA 699 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1xtfB1 LYS 700 H -0.31 0.21 -0.63 -0.55 8.42 7.14 1xtfB1 LYS 700 HA -0.18 0.20 0.72 -0.75 4.32 4.29 1xtfB1 LYS 700 HB2 -0.42 0.15 0.02 -0.04 1.87 1.59 1xtfB1 LYS 700 HB3 -0.33 -0.02 0.03 -0.04 1.79 1.43 1xtfB1 LYS 700 HG2 -0.13 0.00 -0.14 -0.04 1.46 1.15 1xtfB1 LYS 700 HG3 -0.12 -0.02 -0.02 -0.04 1.46 1.26 1xtfB1 LYS 700 HD2 -0.11 -0.03 0.04 -0.04 1.69 1.55 1xtfB1 LYS 700 HD3 -0.12 0.09 0.04 -0.04 1.68 1.65 1xtfB1 LYS 700 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1xtfB1 LYS 700 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.85 1xtfB1 PHE 701 H -0.20 0.26 -0.33 -0.55 8.34 7.51 1xtfB1 PHE 701 HA -0.13 0.14 0.57 -0.75 4.62 4.44 1xtfB1 PHE 701 HB2 -0.07 0.09 0.00 -0.04 3.15 3.13 1xtfB1 PHE 701 HB3 -0.07 0.04 0.09 -0.04 3.06 3.07 1xtfB1 PHE 701 HD2 -0.02 0.05 0.01 -0.04 7.28 7.28 1xtfB1 PHE 701 HE2 -0.01 -0.04 -0.05 -0.04 7.38 7.24 1xtfB1 PHE 701 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 1xtfB1 ILE 702 H -0.23 0.19 -0.62 -0.55 8.25 7.03 1xtfB1 ILE 702 HA -1.53 0.07 0.69 -0.75 4.18 2.65 1xtfB1 ILE 702 HB -0.25 0.18 0.01 -0.04 1.89 1.78 1xtfB1 ILE 702 HG12 -0.37 -0.03 -0.09 -0.04 1.49 0.95 1xtfB1 ILE 702 HG13 -0.13 -0.03 -0.15 -0.04 1.21 0.85 1xtfB1 ILE 702 HG23 -0.63 -0.00 -0.26 -0.04 0.93 -0.01 1xtfB1 ILE 702 HD13 0.18 0.00 -0.07 -0.04 0.88 0.95 1xtfB1 ASP 703 H -1.44 0.15 0.11 -0.55 8.40 6.66 1xtfB1 ASP 703 HA -0.18 0.05 0.34 -0.75 4.63 4.09 1xtfB1 ASP 703 HB2 0.03 0.13 0.15 -0.04 2.71 2.97 1xtfB1 ASP 703 HB3 0.10 -0.04 0.13 -0.04 2.70 2.85 1xtfB1 SER 704 H -0.08 0.16 0.20 -0.55 8.46 8.20 1xtfB1 SER 704 HA -0.03 0.19 0.41 -0.75 4.49 4.31 1xtfB1 SER 704 HB2 -0.02 -0.08 0.16 -0.04 3.95 3.97 1xtfB1 SER 704 HB3 -0.01 0.02 0.02 -0.04 3.93 3.93 1xtfB1 LEU 705 H 0.01 0.10 -0.04 -0.55 8.37 7.89 1xtfB1 LEU 705 HA 0.03 0.11 0.40 -0.75 4.35 4.14 1xtfB1 LEU 705 HB2 0.03 -0.05 0.11 -0.04 1.64 1.68 1xtfB1 LEU 705 HB3 0.02 0.06 -0.01 -0.04 1.64 1.67 1xtfB1 LEU 705 HG 0.01 -0.04 0.07 -0.04 1.64 1.64 1xtfB1 LEU 705 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1xtfB1 LEU 705 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 1xtfB1 GLN 706 H 0.08 0.08 -0.15 -0.55 8.47 7.93 1xtfB1 GLN 706 HA 0.08 0.03 0.36 -0.75 4.36 4.08 1xtfB1 GLN 706 HB2 0.23 0.08 0.03 -0.04 2.15 2.45 1xtfB1 GLN 706 HB3 0.40 0.05 -0.03 -0.04 2.02 2.39 1xtfB1 GLN 706 HG2 0.10 0.02 0.05 -0.04 2.40 2.53 1xtfB1 GLN 706 HG3 0.12 -0.08 0.06 -0.04 2.39 2.45 1xtfB1 GLN 706 HE21 0.23 0.07 0.05 -0.04 6.97 7.27 1xtfB1 GLN 706 HE22 0.18 -0.05 0.05 -0.04 7.69 7.83 1xtfB1 GLU 707 H 0.14 0.38 -0.55 -0.55 8.60 8.03 1xtfB1 GLU 707 HA 0.65 0.01 0.38 -0.75 4.29 4.57 1xtfB1 GLU 707 HB2 0.10 0.11 0.02 -0.04 2.09 2.28 1xtfB1 GLU 707 HB3 0.12 0.19 0.16 -0.04 1.99 2.42 1xtfB1 GLU 707 HG2 0.24 -0.04 -0.12 -0.04 2.34 2.38 1xtfB1 GLU 707 HG3 0.42 -0.02 0.00 -0.04 2.34 2.69 1xtfB1 ASN 708 H 0.12 0.49 -0.03 -0.55 8.53 8.56 1xtfB1 ASN 708 HA 0.10 0.01 0.42 -0.75 4.76 4.53 1xtfB1 ASN 708 HB2 0.05 0.05 0.15 -0.04 2.88 3.09 1xtfB1 ASN 708 HB3 0.04 0.03 0.16 -0.04 2.79 2.97 1xtfB1 ASN 708 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 1xtfB1 ASN 708 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1xtfB1 GLU 709 H 0.06 0.60 -0.06 -0.55 8.60 8.66 1xtfB1 GLU 709 HA -0.02 -0.00 0.43 -0.75 4.29 3.95 1xtfB1 GLU 709 HB2 -0.10 0.09 0.17 -0.04 2.09 2.21 1xtfB1 GLU 709 HB3 -0.22 -0.02 -0.00 -0.04 1.99 1.71 1xtfB1 GLU 709 HG2 -0.06 -0.01 0.02 -0.04 2.34 2.24 1xtfB1 GLU 709 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1xtfB1 PHE 710 H 0.20 0.53 -0.14 -0.55 8.34 8.38 1xtfB1 PHE 710 HA -0.00 -0.01 0.46 -0.75 4.62 4.31 1xtfB1 PHE 710 HB2 0.25 0.15 0.17 -0.04 3.15 3.68 1xtfB1 PHE 710 HB3 0.31 0.05 -0.01 -0.04 3.06 3.36 1xtfB1 PHE 710 HD2 0.15 0.09 0.01 -0.04 7.28 7.48 1xtfB1 PHE 710 HE2 0.04 -0.03 0.01 -0.04 7.38 7.36 1xtfB1 PHE 710 HZ -0.02 -0.06 0.03 -0.04 7.32 7.23 1xtfB1 ARG 711 H 0.24 0.46 -0.14 -0.55 8.46 8.47 1xtfB1 ARG 711 HA -0.36 0.06 0.40 -0.75 4.34 3.69 1xtfB1 ARG 711 HB2 -0.03 0.05 0.10 -0.04 1.90 1.98 1xtfB1 ARG 711 HB3 -0.00 0.12 0.14 -0.04 1.80 2.01 1xtfB1 ARG 711 HG2 -0.08 -0.03 -0.20 -0.04 1.67 1.32 1xtfB1 ARG 711 HG3 -0.64 -0.01 0.04 -0.04 1.67 1.01 1xtfB1 ARG 711 HD2 -0.09 0.01 -0.02 -0.04 3.22 3.08 1xtfB1 ARG 711 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1xtfB1 LEU 712 H 0.04 0.41 -0.32 -0.55 8.37 7.96 1xtfB1 LEU 712 HA -0.02 0.01 0.46 -0.75 4.35 4.04 1xtfB1 LEU 712 HB2 -0.01 0.12 0.16 -0.04 1.64 1.87 1xtfB1 LEU 712 HB3 0.01 0.05 0.09 -0.04 1.64 1.75 1xtfB1 LEU 712 HG -0.02 -0.03 0.01 -0.04 1.64 1.55 1xtfB1 LEU 712 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1xtfB1 LEU 712 HD23 -0.11 -0.01 0.01 -0.04 0.89 0.75 1xtfB1 TYR 713 H 0.09 0.65 0.08 -0.55 8.29 8.56 1xtfB1 TYR 713 HA -0.11 -0.03 0.47 -0.75 4.56 4.13 1xtfB1 TYR 713 HB2 -0.21 -0.03 0.13 -0.04 3.06 2.92 1xtfB1 TYR 713 HB3 -0.26 0.11 0.25 -0.04 2.98 3.04 1xtfB1 TYR 713 HD2 -0.68 0.02 -0.05 -0.04 7.15 6.41 1xtfB1 TYR 713 HE2 -0.11 0.11 0.05 -0.04 6.85 6.86 1xtfB1 TYR 714 H 0.10 0.75 -0.09 -0.55 8.29 8.50 1xtfB1 TYR 714 HA 0.05 0.05 0.46 -0.75 4.56 4.37 1xtfB1 TYR 714 HB2 0.17 0.05 0.09 -0.04 3.06 3.33 1xtfB1 TYR 714 HB3 0.10 0.02 -0.02 -0.04 2.98 3.03 1xtfB1 TYR 714 HD2 0.34 -0.04 -0.07 -0.04 7.15 7.35 1xtfB1 TYR 714 HE2 0.22 0.04 -0.09 -0.04 6.85 6.98 1xtfB1 TYR 715 H 0.02 0.52 -0.20 -0.55 8.29 8.08 1xtfB1 TYR 715 HA -1.15 0.02 0.42 -0.75 4.56 3.10 1xtfB1 TYR 715 HB2 -0.70 0.03 0.15 -0.04 3.06 2.50 1xtfB1 TYR 715 HB3 -0.29 0.14 0.23 -0.04 2.98 3.02 1xtfB1 TYR 715 HD2 -0.74 0.05 -0.04 -0.04 7.15 6.38 1xtfB1 TYR 715 HE2 -0.15 -0.02 -0.04 -0.04 6.85 6.59 1xtfB1 ASN 716 H -0.11 0.50 -0.32 -0.55 8.53 8.05 1xtfB1 ASN 716 HA -0.34 -0.02 0.52 -0.75 4.76 4.16 1xtfB1 ASN 716 HB2 -0.21 0.24 0.23 -0.04 2.88 3.10 1xtfB1 ASN 716 HB3 -0.19 -0.07 0.02 -0.04 2.79 2.51 1xtfB1 ASN 716 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.90 1xtfB1 ASN 716 HD22 -0.07 -0.00 0.01 -0.04 7.74 7.63 1xtfB1 LYS 717 H -0.17 0.46 -0.06 -0.55 8.42 8.10 1xtfB1 LYS 717 HA -0.10 -0.04 0.45 -0.75 4.32 3.88 1xtfB1 LYS 717 HB2 0.25 0.17 0.12 -0.04 1.87 2.37 1xtfB1 LYS 717 HB3 0.18 0.19 -0.17 -0.04 1.79 1.94 1xtfB1 LYS 717 HG2 -0.49 0.12 0.07 -0.04 1.46 1.11 1xtfB1 LYS 717 HG3 0.07 0.03 -0.03 -0.04 1.46 1.49 1xtfB1 LYS 717 HD2 -0.06 0.06 0.14 -0.04 1.69 1.79 1xtfB1 LYS 717 HD3 -0.17 -0.09 0.08 -0.04 1.68 1.46 1xtfB1 LYS 717 HE2 -0.66 -0.02 0.04 -0.04 2.99 2.31 1xtfB1 LYS 717 HE3 -0.21 0.07 0.09 -0.04 2.99 2.90 1xtfB1 PHE 718 H 0.14 0.52 -0.31 -0.55 8.34 8.14 1xtfB1 PHE 718 HA -0.29 0.09 0.43 -0.75 4.62 4.09 1xtfB1 PHE 718 HB2 -0.26 0.12 0.16 -0.04 3.15 3.13 1xtfB1 PHE 718 HB3 -0.13 -0.08 0.01 -0.04 3.06 2.81 1xtfB1 PHE 718 HD2 0.27 -0.08 -0.04 -0.04 7.28 7.39 1xtfB1 PHE 718 HE2 0.45 0.05 -0.02 -0.04 7.38 7.82 1xtfB1 PHE 718 HZ 0.49 0.04 -0.03 -0.04 7.32 7.78 1xtfB1 LYS 719 H -0.24 0.38 -0.27 -0.55 8.42 7.73 1xtfB1 LYS 719 HA -0.19 -0.04 0.53 -0.75 4.32 3.86 1xtfB1 LYS 719 HB2 -0.30 0.19 0.27 -0.04 1.87 1.99 1xtfB1 LYS 719 HB3 -0.20 -0.08 0.06 -0.04 1.79 1.52 1xtfB1 LYS 719 HG2 -0.35 -0.14 0.10 -0.04 1.46 1.03 1xtfB1 LYS 719 HG3 -0.83 0.18 0.10 -0.04 1.46 0.87 1xtfB1 LYS 719 HD2 -0.75 -0.05 0.01 -0.04 1.69 0.85 1xtfB1 LYS 719 HD3 -0.70 0.03 -0.04 -0.04 1.68 0.92 1xtfB1 LYS 719 HE2 -0.17 0.03 0.03 -0.04 2.99 2.84 1xtfB1 LYS 719 HE3 -0.13 -0.05 0.03 -0.04 2.99 2.81 1xtfB1 ASP 720 H -0.14 0.58 -0.10 -0.55 8.40 8.19 1xtfB1 ASP 720 HA -0.09 -0.03 0.42 -0.75 4.63 4.18 1xtfB1 ASP 720 HB2 -0.09 0.24 0.18 -0.04 2.71 3.00 1xtfB1 ASP 720 HB3 -0.06 -0.07 0.05 -0.04 2.70 2.58 1xtfB1 ILE 721 H -0.23 0.49 -0.22 -0.55 8.25 7.74 1xtfB1 ILE 721 HA -0.41 -0.01 0.44 -0.75 4.18 3.45 1xtfB1 ILE 721 HB -0.67 0.15 0.15 -0.04 1.89 1.47 1xtfB1 ILE 721 HG12 -0.78 -0.12 -0.01 -0.04 1.49 0.54 1xtfB1 ILE 721 HG13 -0.29 0.18 0.07 -0.04 1.21 1.13 1xtfB1 ILE 721 HG23 -1.13 -0.01 -0.11 -0.04 0.93 -0.37 1xtfB1 ILE 721 HD13 -0.73 -0.02 -0.15 -0.04 0.88 -0.06 1xtfB1 ALA 722 H -0.20 0.52 -0.21 -0.55 8.40 7.97 1xtfB1 ALA 722 HA 0.01 -0.01 0.34 -0.75 4.34 3.92 1xtfB1 ALA 722 HB3 -0.02 0.06 0.01 -0.04 1.41 1.41 1xtfB1 SER 723 H -0.07 0.47 -0.23 -0.55 8.46 8.09 1xtfB1 SER 723 HA -0.00 0.00 0.49 -0.75 4.49 4.22 1xtfB1 SER 723 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.88 1xtfB1 SER 723 HB3 -0.04 0.01 0.12 -0.04 3.93 3.98 1xtfB1 THR 724 H -0.05 0.59 -0.08 -0.55 8.28 8.20 1xtfB1 THR 724 HA 0.04 0.01 0.39 -0.75 4.39 4.07 1xtfB1 THR 724 HB -0.04 0.13 0.18 -0.04 4.32 4.55 1xtfB1 THR 724 HG23 0.19 -0.01 -0.09 -0.04 1.22 1.26 1xtfB1 LEU 725 H 0.04 0.61 -0.15 -0.55 8.37 8.33 1xtfB1 LEU 725 HA 0.16 -0.02 0.37 -0.75 4.35 4.10 1xtfB1 LEU 725 HB2 0.29 0.12 0.14 -0.04 1.64 2.16 1xtfB1 LEU 725 HB3 0.40 -0.07 0.03 -0.04 1.64 1.95 1xtfB1 LEU 725 HG 0.08 0.16 0.02 -0.04 1.64 1.86 1xtfB1 LEU 725 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.95 1xtfB1 LEU 725 HD23 0.34 -0.03 -0.03 -0.04 0.89 1.12 1xtfB1 ASN 726 H 0.05 0.47 -0.19 -0.55 8.53 8.32 1xtfB1 ASN 726 HA -0.10 -0.02 0.44 -0.75 4.76 4.33 1xtfB1 ASN 726 HB2 -0.00 0.10 0.25 -0.04 2.88 3.19 1xtfB1 ASN 726 HB3 -0.03 -0.09 0.06 -0.04 2.79 2.68 1xtfB1 ASN 726 HD21 0.05 0.32 0.13 -0.04 7.03 7.48 1xtfB1 ASN 726 HD22 0.01 -0.07 0.01 -0.04 7.74 7.64 1xtfB1 LYS 727 H 0.02 0.56 -0.19 -0.55 8.42 8.26 1xtfB1 LYS 727 HA -0.00 0.07 0.69 -0.75 4.32 4.32 1xtfB1 LYS 727 HB2 0.02 0.13 0.10 -0.04 1.87 2.08 1xtfB1 LYS 727 HB3 0.02 -0.12 0.12 -0.04 1.79 1.76 1xtfB1 LYS 727 HG2 0.00 -0.08 0.01 -0.04 1.46 1.35 1xtfB1 LYS 727 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.31 1xtfB1 LYS 727 HD2 0.00 0.07 -0.09 -0.04 1.69 1.64 1xtfB1 LYS 727 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1xtfB1 LYS 727 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1xtfB1 LYS 727 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xtfB1 ALA 728 H 0.03 0.38 -0.42 -0.55 8.40 7.84 1xtfB1 ALA 728 HA 0.04 -0.03 0.48 -0.75 4.34 4.08 1xtfB1 ALA 728 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 1xtfB1 LYS 729 H 0.03 0.63 0.50 -0.55 8.42 9.03 1xtfB1 LYS 729 HA 0.02 0.18 0.97 -0.75 4.32 4.73 1xtfB1 LYS 729 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 1xtfB1 LYS 729 HB3 0.02 -0.09 0.10 -0.04 1.79 1.77 1xtfB1 LYS 729 HG2 0.01 0.26 -0.09 -0.04 1.46 1.60 1xtfB1 LYS 729 HG3 0.01 -0.10 0.02 -0.04 1.46 1.34 1xtfB1 LYS 729 HD2 0.01 -0.11 0.03 -0.04 1.69 1.58 1xtfB1 LYS 729 HD3 0.00 0.16 -0.03 -0.04 1.68 1.78 1xtfB1 LYS 729 HE2 -0.00 0.14 -0.13 -0.04 2.99 2.95 1xtfB1 LYS 729 HE3 0.00 -0.10 -0.02 -0.04 2.99 2.83 1xtfB1 SER 730 H 0.04 0.44 0.41 -0.55 8.46 8.81 1xtfB1 SER 730 HA 0.04 0.18 0.86 -0.75 4.49 4.82 1xtfB1 SER 730 HB2 0.04 -0.04 0.14 -0.04 3.95 4.05 1xtfB1 SER 730 HB3 0.03 0.06 -0.13 -0.04 3.93 3.85 1xtfB1 ILE 731 H 0.07 0.26 0.22 -0.55 8.25 8.24 1xtfB1 ILE 731 HA 0.14 0.20 0.89 -0.75 4.18 4.65 1xtfB1 ILE 731 HB 0.11 -0.01 -0.22 -0.04 1.89 1.73 1xtfB1 ILE 731 HG12 0.34 0.17 -0.19 -0.04 1.49 1.77 1xtfB1 ILE 731 HG13 0.38 0.10 0.09 -0.04 1.21 1.74 1xtfB1 ILE 731 HG23 0.09 -0.03 -0.06 -0.04 0.93 0.89 1xtfB1 ILE 731 HD13 0.06 -0.01 -0.30 -0.04 0.88 0.58 1xtfB1 VAL 732 H 0.16 0.58 0.34 -0.55 8.24 8.78 1xtfB1 VAL 732 HA 0.06 0.13 0.87 -0.75 4.13 4.43 1xtfB1 VAL 732 HB -0.02 -0.04 0.18 -0.04 2.12 2.20 1xtfB1 VAL 732 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1xtfB1 VAL 732 HG23 0.02 0.00 -0.08 -0.04 0.95 0.86 1xtfB1 GLY 733 H 0.05 0.15 0.17 -0.55 8.43 8.25 1xtfB1 GLY 733 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 1xtfB1 GLY 733 HA3 0.15 0.20 0.85 -0.51 4.01 4.71 1xtfB1 THR 734 H 0.06 0.04 0.18 -0.55 8.28 8.00 1xtfB1 THR 734 HA 0.04 0.32 1.03 -0.75 4.39 5.02 1xtfB1 THR 734 HB 0.02 0.05 0.04 -0.04 4.32 4.38 1xtfB1 THR 734 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.14 1xtfB1 THR 735 H 0.05 -0.04 0.13 -0.55 8.28 7.88 1xtfB1 THR 735 HA -0.01 0.20 0.69 -0.75 4.39 4.51 1xtfB1 THR 735 HB 0.02 -0.05 0.15 -0.04 4.32 4.40 1xtfB1 THR 735 HG23 -0.09 0.01 -0.18 -0.04 1.22 0.92 1xtfB1 ALA 736 H 0.07 -0.01 -0.03 -0.55 8.40 7.89 1xtfB1 ALA 736 HA -0.18 0.09 0.62 -0.75 4.34 4.11 1xtfB1 ALA 736 HB3 0.03 0.02 -0.01 -0.04 1.41 1.42 1xtfB1 SER 737 H -0.05 0.10 0.17 -0.55 8.46 8.14 1xtfB1 SER 737 HA 0.04 0.23 0.62 -0.75 4.49 4.63 1xtfB1 SER 737 HB2 0.03 0.04 0.10 -0.04 3.95 4.07 1xtfB1 SER 737 HB3 0.00 0.13 0.09 -0.04 3.93 4.12 1xtfB1 LEU 738 H 0.05 0.22 0.10 -0.55 8.37 8.19 1xtfB1 LEU 738 HA 0.03 0.10 0.28 -0.75 4.35 4.01 1xtfB1 LEU 738 HB2 0.05 0.03 -0.03 -0.04 1.64 1.65 1xtfB1 LEU 738 HB3 0.04 -0.05 0.10 -0.04 1.64 1.68 1xtfB1 LEU 738 HG 0.04 0.01 -0.28 -0.04 1.64 1.36 1xtfB1 LEU 738 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 1xtfB1 LEU 738 HD23 0.03 0.06 -0.31 -0.04 0.89 0.63 1xtfB1 GLN 739 H 0.04 0.12 -0.07 -0.55 8.47 8.01 1xtfB1 GLN 739 HA 0.05 0.14 0.33 -0.75 4.36 4.11 1xtfB1 GLN 739 HB2 0.03 0.05 0.09 -0.04 2.15 2.27 1xtfB1 GLN 739 HB3 0.05 -0.05 0.02 -0.04 2.02 2.00 1xtfB1 GLN 739 HG2 0.04 0.00 -0.15 -0.04 2.40 2.25 1xtfB1 GLN 739 HG3 0.04 0.05 0.03 -0.04 2.39 2.47 1xtfB1 GLN 739 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1xtfB1 GLN 739 HE22 0.00 0.05 0.00 -0.04 7.69 7.70 1xtfB1 TYR 740 H 0.13 0.01 -0.48 -0.55 8.29 7.40 1xtfB1 TYR 740 HA -0.05 0.06 0.38 -0.75 4.56 4.20 1xtfB1 TYR 740 HB2 -0.05 -0.07 0.10 -0.04 3.06 3.00 1xtfB1 TYR 740 HB3 -0.09 0.23 0.17 -0.04 2.98 3.24 1xtfB1 TYR 740 HD2 -0.13 0.00 -0.09 -0.04 7.15 6.90 1xtfB1 TYR 740 HE2 -0.10 0.02 -0.04 -0.04 6.85 6.69 1xtfB1 MET 741 H -0.01 0.50 -0.05 -0.55 8.47 8.37 1xtfB1 MET 741 HA -0.47 0.02 0.40 -0.75 4.52 3.72 1xtfB1 MET 741 HB2 -0.18 0.09 0.11 -0.04 2.15 2.13 1xtfB1 MET 741 HB3 -0.29 -0.00 -0.05 -0.04 2.03 1.66 1xtfB1 MET 741 HG2 -0.41 -0.03 -0.09 -0.04 2.63 2.06 1xtfB1 MET 741 HG3 -1.37 -0.00 -0.08 -0.04 2.56 1.07 1xtfB1 MET 741 HE3 -0.09 -0.01 -0.13 -0.04 2.10 1.83 1xtfB1 LYS 742 H 0.02 0.71 -0.06 -0.55 8.42 8.53 1xtfB1 LYS 742 HA 0.27 0.01 0.37 -0.75 4.32 4.23 1xtfB1 LYS 742 HB2 0.16 0.05 0.10 -0.04 1.87 2.14 1xtfB1 LYS 742 HB3 0.54 -0.02 -0.00 -0.04 1.79 2.26 1xtfB1 LYS 742 HG2 0.22 -0.00 0.03 -0.04 1.46 1.67 1xtfB1 LYS 742 HG3 0.11 0.02 -0.01 -0.04 1.46 1.54 1xtfB1 LYS 742 HD2 0.04 0.09 -0.04 -0.04 1.69 1.74 1xtfB1 LYS 742 HD3 0.04 -0.13 -0.12 -0.04 1.68 1.43 1xtfB1 LYS 742 HE2 -0.14 -0.06 -0.04 -0.04 2.99 2.71 1xtfB1 LYS 742 HE3 -0.04 0.03 -0.09 -0.04 2.99 2.86 1xtfB1 ASN 743 H -0.07 0.51 -0.31 -0.55 8.53 8.11 1xtfB1 ASN 743 HA -0.04 0.01 0.43 -0.75 4.76 4.40 1xtfB1 ASN 743 HB2 -0.03 0.01 0.10 -0.04 2.88 2.92 1xtfB1 ASN 743 HB3 -0.24 0.12 0.15 -0.04 2.79 2.77 1xtfB1 ASN 743 HD21 -0.04 -0.02 -0.00 -0.04 7.03 6.93 1xtfB1 ASN 743 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 1xtfB1 VAL 744 H -0.44 0.41 -0.13 -0.55 8.24 7.53 1xtfB1 VAL 744 HA -0.39 0.01 0.44 -0.75 4.13 3.43 1xtfB1 VAL 744 HB -0.90 0.13 0.22 -0.04 2.12 1.52 1xtfB1 VAL 744 HG13 -0.66 0.00 -0.09 -0.04 0.97 0.18 1xtfB1 VAL 744 HG23 -0.64 0.02 0.03 -0.04 0.95 0.32 1xtfB1 PHE 745 H -0.33 0.53 -0.12 -0.55 8.34 7.87 1xtfB1 PHE 745 HA -0.04 0.11 0.52 -0.75 4.62 4.45 1xtfB1 PHE 745 HB2 0.07 0.06 0.10 -0.04 3.15 3.34 1xtfB1 PHE 745 HB3 0.24 -0.03 0.04 -0.04 3.06 3.27 1xtfB1 PHE 745 HD2 0.05 0.04 -0.07 -0.04 7.28 7.26 1xtfB1 PHE 745 HE2 -0.30 0.14 -0.20 -0.04 7.38 6.98 1xtfB1 PHE 745 HZ -0.12 0.09 -0.11 -0.04 7.32 7.14 1xtfB1 LYS 746 H -0.14 0.49 -0.21 -0.55 8.42 8.01 1xtfB1 LYS 746 HA -0.34 -0.06 0.37 -0.75 4.32 3.55 1xtfB1 LYS 746 HB2 -0.95 0.01 0.05 -0.04 1.87 0.94 1xtfB1 LYS 746 HB3 -0.23 0.10 0.18 -0.04 1.79 1.80 1xtfB1 LYS 746 HG2 -0.17 0.02 -0.26 -0.04 1.46 1.01 1xtfB1 LYS 746 HG3 -0.45 -0.05 -0.11 -0.04 1.46 0.81 1xtfB1 LYS 746 HD2 0.07 -0.03 -0.10 -0.04 1.69 1.59 1xtfB1 LYS 746 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 1xtfB1 LYS 746 HE2 0.08 -0.05 -0.05 -0.04 2.99 2.93 1xtfB1 LYS 746 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 1xtfB1 GLU 747 H -0.14 0.52 -0.24 -0.55 8.60 8.19 1xtfB1 GLU 747 HA -0.05 -0.01 0.48 -0.75 4.29 3.95 1xtfB1 GLU 747 HB2 -0.13 0.18 0.15 -0.04 2.09 2.25 1xtfB1 GLU 747 HB3 -0.06 -0.07 0.06 -0.04 1.99 1.88 1xtfB1 GLU 747 HG2 -0.07 -0.09 0.02 -0.04 2.34 2.16 1xtfB1 GLU 747 HG3 -0.12 0.25 0.11 -0.04 2.34 2.55 1xtfB1 LYS 748 H -0.11 0.34 -0.12 -0.55 8.42 7.98 1xtfB1 LYS 748 HA -0.06 0.06 0.41 -0.75 4.32 3.98 1xtfB1 LYS 748 HB2 -0.21 0.09 0.17 -0.04 1.87 1.89 1xtfB1 LYS 748 HB3 -0.26 -0.07 0.21 -0.04 1.79 1.62 1xtfB1 LYS 748 HG2 -0.85 -0.06 -0.36 -0.04 1.46 0.16 1xtfB1 LYS 748 HG3 -0.41 0.01 -0.08 -0.04 1.46 0.94 1xtfB1 LYS 748 HD2 -0.24 0.06 -0.03 -0.04 1.69 1.44 1xtfB1 LYS 748 HD3 -0.61 -0.11 -0.02 -0.04 1.68 0.90 1xtfB1 LYS 748 HE2 -0.95 -0.10 -0.11 -0.04 2.99 1.78 1xtfB1 LYS 748 HE3 -1.06 -0.12 -0.21 -0.04 2.99 1.56 1xtfB1 TYR 749 H 0.04 0.57 -0.01 -0.55 8.29 8.34 1xtfB1 TYR 749 HA 0.14 0.15 0.60 -0.75 4.56 4.70 1xtfB1 TYR 749 HB2 -0.10 -0.00 0.03 -0.04 3.06 2.95 1xtfB1 TYR 749 HB3 -0.11 -0.10 0.12 -0.04 2.98 2.85 1xtfB1 TYR 749 HD2 -0.78 0.02 0.03 -0.04 7.15 6.39 1xtfB1 TYR 749 HE2 -0.27 0.05 0.03 -0.04 6.85 6.62 1xtfB1 LEU 750 H 0.07 0.26 -0.85 -0.55 8.37 7.31 1xtfB1 LEU 750 HA 0.04 0.10 0.31 -0.75 4.35 4.05 1xtfB1 LEU 750 HB2 0.18 0.00 -0.08 -0.04 1.64 1.71 1xtfB1 LEU 750 HB3 0.09 -0.15 0.13 -0.04 1.64 1.67 1xtfB1 LEU 750 HG 0.13 0.21 -0.23 -0.04 1.64 1.71 1xtfB1 LEU 750 HD13 0.08 -0.04 -0.05 -0.04 0.93 0.88 1xtfB1 LEU 750 HD23 0.05 0.01 0.05 -0.04 0.89 0.96 1xtfB1 LEU 751 H -0.02 0.36 -0.04 -0.55 8.37 8.12 1xtfB1 LEU 751 HA 0.06 -0.03 0.65 -0.75 4.35 4.28 1xtfB1 LEU 751 HB2 -0.33 -0.05 -0.04 -0.04 1.64 1.19 1xtfB1 LEU 751 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.57 1xtfB1 LEU 751 HG -0.02 0.06 -0.13 -0.04 1.64 1.52 1xtfB1 LEU 751 HD13 -0.22 -0.02 -0.14 -0.04 0.93 0.52 1xtfB1 LEU 751 HD23 0.04 0.00 -0.21 -0.04 0.89 0.68 1xtfB1 SER 752 H 0.07 0.98 0.48 -0.55 8.46 9.44 1xtfB1 SER 752 HA 0.06 0.15 0.75 -0.75 4.49 4.70 1xtfB1 SER 752 HB2 0.08 -0.07 0.03 -0.04 3.95 3.95 1xtfB1 SER 752 HB3 0.07 -0.02 -0.01 -0.04 3.93 3.93 1xtfB1 GLU 753 H 0.11 0.20 0.05 -0.55 8.60 8.41 1xtfB1 GLU 753 HA 0.31 0.24 0.66 -0.75 4.29 4.74 1xtfB1 GLU 753 HB2 0.30 0.03 -0.09 -0.04 2.09 2.29 1xtfB1 GLU 753 HB3 0.14 -0.03 0.15 -0.04 1.99 2.21 1xtfB1 GLU 753 HG2 0.08 -0.01 -0.16 -0.04 2.34 2.20 1xtfB1 GLU 753 HG3 0.19 0.11 -0.19 -0.04 2.34 2.41 1xtfB1 ASP 754 H 0.09 0.63 0.05 -0.55 8.40 8.61 1xtfB1 ASP 754 HA 0.04 0.07 0.28 -0.75 4.63 4.27 1xtfB1 ASP 754 HB2 0.03 -0.03 0.15 -0.04 2.71 2.82 1xtfB1 ASP 754 HB3 0.04 0.19 0.10 -0.04 2.70 2.99 1xtfB1 THR 755 H 0.02 0.13 0.16 -0.55 8.28 8.04 1xtfB1 THR 755 HA 0.02 0.14 0.40 -0.75 4.39 4.19 1xtfB1 THR 755 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 1xtfB1 THR 755 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 1xtfB1 SER 756 H 0.00 -0.07 -0.44 -0.55 8.46 7.41 1xtfB1 SER 756 HA -0.01 0.25 0.83 -0.75 4.49 4.80 1xtfB1 SER 756 HB2 -0.02 0.07 0.10 -0.04 3.95 4.05 1xtfB1 SER 756 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 1xtfB1 GLY 757 H -0.01 0.41 -0.30 -0.55 8.43 7.99 1xtfB1 GLY 757 HA2 -0.05 0.06 0.19 -0.51 4.01 3.70 1xtfB1 GLY 757 HA3 -0.08 0.19 0.70 -0.51 4.01 4.31 1xtfB1 LYS 758 H -0.05 -0.11 -0.24 -0.55 8.42 7.46 1xtfB1 LYS 758 HA -0.18 0.17 0.56 -0.75 4.32 4.11 1xtfB1 LYS 758 HB2 -0.05 0.04 -0.01 -0.04 1.87 1.81 1xtfB1 LYS 758 HB3 -0.01 -0.17 0.05 -0.04 1.79 1.62 1xtfB1 LYS 758 HG2 0.01 0.18 -0.19 -0.04 1.46 1.41 1xtfB1 LYS 758 HG3 -0.03 0.06 0.03 -0.04 1.46 1.47 1xtfB1 LYS 758 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1xtfB1 LYS 758 HD3 0.00 -0.10 -0.06 -0.04 1.68 1.48 1xtfB1 LYS 758 HE2 0.00 0.08 -0.04 -0.04 2.99 2.99 1xtfB1 LYS 758 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 1xtfB1 PHE 759 H -0.10 0.18 0.19 -0.55 8.34 8.05 1xtfB1 PHE 759 HA 0.02 0.32 0.80 -0.75 4.62 5.01 1xtfB1 PHE 759 HB2 0.00 0.04 0.13 -0.04 3.15 3.28 1xtfB1 PHE 759 HB3 0.01 -0.02 -0.03 -0.04 3.06 2.99 1xtfB1 PHE 759 HD2 0.03 0.01 -0.11 -0.04 7.28 7.17 1xtfB1 PHE 759 HE2 0.03 -0.05 -0.08 -0.04 7.38 7.24 1xtfB1 PHE 759 HZ 0.01 -0.06 -0.18 -0.04 7.32 7.05 1xtfB1 SER 760 H 0.17 0.68 0.43 -0.55 8.46 9.19 1xtfB1 SER 760 HA 0.05 0.17 0.80 -0.75 4.49 4.76 1xtfB1 SER 760 HB2 0.05 0.06 -0.15 -0.04 3.95 3.87 1xtfB1 SER 760 HB3 0.07 -0.06 -0.03 -0.04 3.93 3.88 1xtfB1 VAL 761 H -0.00 0.17 0.13 -0.55 8.24 7.99 1xtfB1 VAL 761 HA 0.08 0.19 0.65 -0.75 4.13 4.30 1xtfB1 VAL 761 HB -0.13 -0.06 0.15 -0.04 2.12 2.04 1xtfB1 VAL 761 HG13 0.04 0.02 -0.24 -0.04 0.97 0.75 1xtfB1 VAL 761 HG23 -0.10 0.04 -0.14 -0.04 0.95 0.70 1xtfB1 ASP 762 H 0.13 0.41 0.26 -0.55 8.40 8.66 1xtfB1 ASP 762 HA 0.10 -0.00 0.51 -0.75 4.63 4.49 1xtfB1 ASP 762 HB2 0.09 0.11 0.15 -0.04 2.71 3.03 1xtfB1 ASP 762 HB3 0.13 0.19 0.31 -0.04 2.70 3.30 1xtfB1 LYS 763 H 0.12 0.24 0.27 -0.55 8.42 8.50 1xtfB1 LYS 763 HA 0.21 0.10 0.35 -0.75 4.32 4.23 1xtfB1 LYS 763 HB2 0.05 -0.05 0.14 -0.04 1.87 1.97 1xtfB1 LYS 763 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1xtfB1 LYS 763 HG2 -0.07 0.03 0.06 -0.04 1.46 1.44 1xtfB1 LYS 763 HG3 0.14 0.14 0.16 -0.04 1.46 1.86 1xtfB1 LYS 763 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 1xtfB1 LYS 763 HD3 -0.05 -0.00 0.03 -0.04 1.68 1.62 1xtfB1 LYS 763 HE2 0.12 0.02 0.04 -0.04 2.99 3.12 1xtfB1 LYS 763 HE3 0.11 0.04 0.07 -0.04 2.99 3.16 1xtfB1 LEU 764 H 0.08 0.06 -0.19 -0.55 8.37 7.77 1xtfB1 LEU 764 HA 0.05 0.09 0.42 -0.75 4.35 4.15 1xtfB1 LEU 764 HB2 0.05 -0.04 0.11 -0.04 1.64 1.72 1xtfB1 LEU 764 HB3 0.05 0.05 0.02 -0.04 1.64 1.72 1xtfB1 LEU 764 HG 0.02 0.02 0.00 -0.04 1.64 1.64 1xtfB1 LEU 764 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1xtfB1 LEU 764 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 1xtfB1 LYS 765 H 0.10 0.04 -0.12 -0.55 8.42 7.88 1xtfB1 LYS 765 HA 0.06 0.03 0.44 -0.75 4.32 4.09 1xtfB1 LYS 765 HB2 0.13 0.08 0.19 -0.04 1.87 2.23 1xtfB1 LYS 765 HB3 0.10 0.11 0.06 -0.04 1.79 2.02 1xtfB1 LYS 765 HG2 0.05 -0.00 0.03 -0.04 1.46 1.49 1xtfB1 LYS 765 HG3 0.06 -0.16 0.04 -0.04 1.46 1.36 1xtfB1 LYS 765 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 1xtfB1 LYS 765 HD3 0.06 0.13 0.03 -0.04 1.68 1.86 1xtfB1 LYS 765 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.98 1xtfB1 LYS 765 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.90 1xtfB1 PHE 766 H 0.29 0.76 -0.09 -0.55 8.34 8.75 1xtfB1 PHE 766 HA 0.17 0.13 0.40 -0.75 4.62 4.56 1xtfB1 PHE 766 HB2 0.21 0.05 -0.01 -0.04 3.15 3.35 1xtfB1 PHE 766 HB3 0.12 -0.06 0.10 -0.04 3.06 3.19 1xtfB1 PHE 766 HD2 0.07 0.03 -0.05 -0.04 7.28 7.30 1xtfB1 PHE 766 HE2 -0.70 0.04 -0.08 -0.04 7.38 6.60 1xtfB1 PHE 766 HZ -0.43 0.04 -0.05 -0.04 7.32 6.83 1xtfB1 ASP 767 H 0.21 0.56 -0.03 -0.55 8.40 8.58 1xtfB1 ASP 767 HA -0.16 -0.01 0.35 -0.75 4.63 4.05 1xtfB1 ASP 767 HB2 0.04 0.15 0.19 -0.04 2.71 3.04 1xtfB1 ASP 767 HB3 -0.01 -0.06 -0.03 -0.04 2.70 2.57 1xtfB1 LYS 768 H -0.02 0.41 -0.30 -0.55 8.42 7.96 1xtfB1 LYS 768 HA -0.07 -0.03 0.43 -0.75 4.32 3.90 1xtfB1 LYS 768 HB2 -0.01 0.11 0.14 -0.04 1.87 2.06 1xtfB1 LYS 768 HB3 -0.03 0.13 0.07 -0.04 1.79 1.92 1xtfB1 LYS 768 HG2 -0.05 0.01 -0.04 -0.04 1.46 1.34 1xtfB1 LYS 768 HG3 -0.05 -0.06 0.05 -0.04 1.46 1.36 1xtfB1 LYS 768 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1xtfB1 LYS 768 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 1xtfB1 LYS 768 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1xtfB1 LYS 768 HE3 -0.01 0.12 0.02 -0.04 2.99 3.08 1xtfB1 LEU 769 H -0.08 0.57 -0.06 -0.55 8.37 8.25 1xtfB1 LEU 769 HA -0.13 -0.02 0.40 -0.75 4.35 3.85 1xtfB1 LEU 769 HB2 0.00 0.02 0.12 -0.04 1.64 1.75 1xtfB1 LEU 769 HB3 -0.06 0.10 0.22 -0.04 1.64 1.87 1xtfB1 LEU 769 HG -0.13 -0.05 -0.32 -0.04 1.64 1.10 1xtfB1 LEU 769 HD13 -0.22 -0.02 0.02 -0.04 0.93 0.68 1xtfB1 LEU 769 HD23 0.24 0.02 -0.04 -0.04 0.89 1.08 1xtfB1 TYR 770 H -0.32 0.72 -0.02 -0.55 8.29 8.12 1xtfB1 TYR 770 HA -0.29 0.06 0.37 -0.75 4.56 3.94 1xtfB1 TYR 770 HB2 -1.12 0.06 0.04 -0.04 3.06 2.00 1xtfB1 TYR 770 HB3 -0.44 0.03 0.09 -0.04 2.98 2.62 1xtfB1 TYR 770 HD2 -0.18 0.02 -0.10 -0.04 7.15 6.85 1xtfB1 TYR 770 HE2 0.07 0.02 -0.05 -0.04 6.85 6.85 1xtfB1 LYS 771 H -0.09 0.66 -0.12 -0.55 8.42 8.32 1xtfB1 LYS 771 HA -0.11 -0.02 0.34 -0.75 4.32 3.78 1xtfB1 LYS 771 HB2 -0.05 0.07 0.13 -0.04 1.87 1.98 1xtfB1 LYS 771 HB3 -0.11 0.10 0.15 -0.04 1.79 1.89 1xtfB1 LYS 771 HG2 -0.12 -0.06 -0.21 -0.04 1.46 1.04 1xtfB1 LYS 771 HG3 -0.06 -0.03 -0.01 -0.04 1.46 1.32 1xtfB1 LYS 771 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1xtfB1 LYS 771 HD3 -0.08 0.01 -0.04 -0.04 1.68 1.53 1xtfB1 LYS 771 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1xtfB1 LYS 771 HE3 -0.07 -0.00 -0.08 -0.04 2.99 2.79 1xtfB1 MET 772 H -0.23 0.72 -0.11 -0.55 8.47 8.31 1xtfB1 MET 772 HA -0.44 -0.12 0.45 -0.75 4.52 3.66 1xtfB1 MET 772 HB2 -0.26 0.08 0.16 -0.04 2.15 2.09 1xtfB1 MET 772 HB3 -0.34 0.21 0.19 -0.04 2.03 2.05 1xtfB1 MET 772 HG2 -0.27 0.04 -0.04 -0.04 2.63 2.32 1xtfB1 MET 772 HG3 -1.43 -0.05 -0.10 -0.04 2.56 0.93 1xtfB1 MET 772 HE3 -0.12 0.01 -0.01 -0.04 2.10 1.93 1xtfB1 LEU 773 H -0.34 0.66 -0.11 -0.55 8.37 8.03 1xtfB1 LEU 773 HA -0.10 -0.02 0.37 -0.75 4.35 3.85 1xtfB1 LEU 773 HB2 -0.28 0.08 0.13 -0.04 1.64 1.53 1xtfB1 LEU 773 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.46 1xtfB1 LEU 773 HG -0.25 0.03 0.02 -0.04 1.64 1.39 1xtfB1 LEU 773 HD13 -0.48 -0.00 -0.12 -0.04 0.93 0.29 1xtfB1 LEU 773 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 1xtfB1 THR 774 H -0.34 0.55 -0.10 -0.55 8.28 7.84 1xtfB1 THR 774 HA -0.10 0.25 0.97 -0.75 4.39 4.75 1xtfB1 THR 774 HB -0.29 -0.09 0.05 -0.04 4.32 3.95 1xtfB1 THR 774 HG23 -0.82 0.01 -0.07 -0.04 1.22 0.31 1xtfB1 GLU 775 H -0.20 0.61 0.09 -0.55 8.60 8.56 1xtfB1 GLU 775 HA -0.07 0.26 0.83 -0.75 4.29 4.56 1xtfB1 GLU 775 HB2 -0.07 -0.10 0.10 -0.04 2.09 1.98 1xtfB1 GLU 775 HB3 -0.06 0.02 -0.11 -0.04 1.99 1.80 1xtfB1 GLU 775 HG2 -0.11 0.06 0.07 -0.04 2.34 2.32 1xtfB1 GLU 775 HG3 -0.11 -0.01 -0.13 -0.04 2.34 2.05 1xtfB1 ILE 776 H -0.26 0.34 0.20 -0.55 8.25 7.98 1xtfB1 ILE 776 HA -0.14 0.07 0.81 -0.75 4.18 4.17 1xtfB1 ILE 776 HB -0.47 0.13 0.22 -0.04 1.89 1.73 1xtfB1 ILE 776 HG12 -0.14 -0.02 -0.06 -0.04 1.49 1.22 1xtfB1 ILE 776 HG13 -0.20 0.05 -0.19 -0.04 1.21 0.83 1xtfB1 ILE 776 HG23 -0.17 -0.03 -0.02 -0.04 0.93 0.67 1xtfB1 ILE 776 HD13 -0.18 -0.02 -0.03 -0.04 0.88 0.61 1xtfB1 TYR 777 H -0.27 0.51 0.06 -0.55 8.29 8.04 1xtfB1 TYR 777 HA -0.17 -0.02 0.53 -0.75 4.56 4.15 1xtfB1 TYR 777 HB2 -0.08 0.21 0.23 -0.04 3.06 3.37 1xtfB1 TYR 777 HB3 -0.02 -0.07 0.05 -0.04 2.98 2.90 1xtfB1 TYR 777 HD2 -0.15 0.01 -0.07 -0.04 7.15 6.90 1xtfB1 TYR 777 HE2 -0.13 -0.00 -0.09 -0.04 6.85 6.59 1xtfB1 THR 778 H -0.04 0.24 0.15 -0.55 8.28 8.07 1xtfB1 THR 778 HA -0.01 0.43 0.83 -0.75 4.39 4.89 1xtfB1 THR 778 HB -0.07 0.04 -0.34 -0.04 4.32 3.91 1xtfB1 THR 778 HG23 -0.04 0.05 -0.47 -0.04 1.22 0.72 1xtfB1 GLU 779 H -0.06 0.67 0.29 -0.55 8.60 8.96 1xtfB1 GLU 779 HA 0.10 0.02 0.40 -0.75 4.29 4.06 1xtfB1 GLU 779 HB2 0.16 0.03 0.11 -0.04 2.09 2.35 1xtfB1 GLU 779 HB3 -0.43 0.06 0.21 -0.04 1.99 1.79 1xtfB1 GLU 779 HG2 -0.16 0.01 -0.21 -0.04 2.34 1.93 1xtfB1 GLU 779 HG3 0.08 -0.04 0.01 -0.04 2.34 2.36 1xtfB1 ASP 780 H -0.39 0.64 -0.02 -0.55 8.40 8.07 1xtfB1 ASP 780 HA -0.27 0.04 0.34 -0.75 4.63 3.99 1xtfB1 ASP 780 HB2 -0.33 0.13 -0.01 -0.04 2.71 2.46 1xtfB1 ASP 780 HB3 -0.16 -0.06 0.10 -0.04 2.70 2.53 1xtfB1 ASN 781 H -0.11 0.16 -0.24 -0.55 8.53 7.80 1xtfB1 ASN 781 HA -0.05 0.03 0.56 -0.75 4.76 4.54 1xtfB1 ASN 781 HB2 -0.19 0.08 0.22 -0.04 2.88 2.95 1xtfB1 ASN 781 HB3 -0.19 -0.05 0.11 -0.04 2.79 2.61 1xtfB1 ASN 781 HD21 -0.09 -0.00 0.13 -0.04 7.03 7.03 1xtfB1 ASN 781 HD22 -0.12 0.42 0.15 -0.04 7.74 8.15 1xtfB1 PHE 782 H -0.03 0.58 -0.11 -0.55 8.34 8.24 1xtfB1 PHE 782 HA -0.35 -0.03 0.42 -0.75 4.62 3.90 1xtfB1 PHE 782 HB2 -0.09 0.14 0.17 -0.04 3.15 3.32 1xtfB1 PHE 782 HB3 -0.12 -0.05 -0.06 -0.04 3.06 2.78 1xtfB1 PHE 782 HD2 -0.51 0.07 -0.11 -0.04 7.28 6.70 1xtfB1 PHE 782 HE2 -0.25 0.01 -0.09 -0.04 7.38 7.01 1xtfB1 PHE 782 HZ -0.30 0.03 -0.19 -0.04 7.32 6.81 1xtfB1 VAL 783 H 0.07 0.63 -0.14 -0.55 8.24 8.25 1xtfB1 VAL 783 HA 0.23 -0.05 0.35 -0.75 4.13 3.90 1xtfB1 VAL 783 HB 0.00 0.19 0.13 -0.04 2.12 2.40 1xtfB1 VAL 783 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 1xtfB1 VAL 783 HG23 0.06 0.02 -0.07 -0.04 0.95 0.92 1xtfB1 LYS 784 H 0.03 0.35 -0.34 -0.55 8.42 7.91 1xtfB1 LYS 784 HA 0.03 0.03 0.50 -0.75 4.32 4.12 1xtfB1 LYS 784 HB2 0.03 0.17 0.26 -0.04 1.87 2.28 1xtfB1 LYS 784 HB3 -0.08 -0.04 0.04 -0.04 1.79 1.66 1xtfB1 LYS 784 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.41 1xtfB1 LYS 784 HG3 -0.01 0.10 0.08 -0.04 1.46 1.58 1xtfB1 LYS 784 HD2 -0.02 0.01 0.07 -0.04 1.69 1.70 1xtfB1 LYS 784 HD3 -0.05 -0.03 0.04 -0.04 1.68 1.60 1xtfB1 LYS 784 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.89 1xtfB1 LYS 784 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.89 1xtfB1 PHE 785 H 0.21 0.42 0.05 -0.55 8.34 8.47 1xtfB1 PHE 785 HA -0.09 0.00 0.42 -0.75 4.62 4.20 1xtfB1 PHE 785 HB2 -0.45 0.07 0.22 -0.04 3.15 2.95 1xtfB1 PHE 785 HB3 -0.28 -0.01 0.04 -0.04 3.06 2.77 1xtfB1 PHE 785 HD2 -0.21 0.15 0.15 -0.04 7.28 7.33 1xtfB1 PHE 785 HE2 -0.15 -0.01 0.08 -0.04 7.38 7.26 1xtfB1 PHE 785 HZ -0.13 0.03 0.03 -0.04 7.32 7.21 1xtfB1 PHE 786 H 0.05 0.58 -0.20 -0.55 8.34 8.22 1xtfB1 PHE 786 HA 0.10 0.11 0.43 -0.75 4.62 4.50 1xtfB1 PHE 786 HB2 0.13 0.01 0.00 -0.04 3.15 3.25 1xtfB1 PHE 786 HB3 0.11 -0.08 -0.07 -0.04 3.06 2.98 1xtfB1 PHE 786 HD2 0.11 0.02 -0.16 -0.04 7.28 7.20 1xtfB1 PHE 786 HE2 0.01 0.15 -0.23 -0.04 7.38 7.26 1xtfB1 PHE 786 HZ -0.02 -0.03 -0.12 -0.04 7.32 7.11 1xtfB1 LYS 787 H 0.17 0.39 -0.40 -0.55 8.42 8.02 1xtfB1 LYS 787 HA 0.17 0.01 0.37 -0.75 4.32 4.11 1xtfB1 LYS 787 HB2 0.15 0.21 -0.17 -0.04 1.87 2.02 1xtfB1 LYS 787 HB3 0.16 -0.13 0.29 -0.04 1.79 2.06 1xtfB1 LYS 787 HG2 0.06 -0.11 0.05 -0.04 1.46 1.42 1xtfB1 LYS 787 HG3 0.07 -0.04 0.09 -0.04 1.46 1.53 1xtfB1 LYS 787 HD2 -0.02 -0.14 0.04 -0.04 1.69 1.53 1xtfB1 LYS 787 HD3 0.05 0.21 -0.18 -0.04 1.68 1.72 1xtfB1 LYS 787 HE2 0.05 0.07 0.09 -0.04 2.99 3.16 1xtfB1 LYS 787 HE3 0.11 0.06 -0.10 -0.04 2.99 3.01 1xtfB1 VAL 788 H 0.20 0.29 -0.04 -0.55 8.24 8.14 1xtfB1 VAL 788 HA 0.27 0.21 0.99 -0.75 4.13 4.84 1xtfB1 VAL 788 HB 0.14 0.02 0.07 -0.04 2.12 2.30 1xtfB1 VAL 788 HG13 0.18 0.03 -0.14 -0.04 0.97 0.99 1xtfB1 VAL 788 HG23 0.22 -0.03 -0.14 -0.04 0.95 0.96 1xtfB1 LEU 789 H -0.23 0.13 0.15 -0.55 8.37 7.87 1xtfB1 LEU 789 HA -0.57 0.12 0.64 -0.75 4.35 3.78 1xtfB1 LEU 789 HB2 -1.50 -0.01 0.01 -0.04 1.64 0.10 1xtfB1 LEU 789 HB3 -0.37 0.01 0.05 -0.04 1.64 1.29 1xtfB1 LEU 789 HG -0.12 0.03 -0.28 -0.04 1.64 1.23 1xtfB1 LEU 789 HD13 -0.44 -0.01 -0.02 -0.04 0.93 0.42 1xtfB1 LEU 789 HD23 -1.30 -0.01 -0.19 -0.04 0.89 -0.65 1xtfB1 ASN 790 H -0.12 0.34 0.11 -0.55 8.53 8.32 1xtfB1 ASN 790 HA -0.15 0.08 0.55 -0.75 4.76 4.48 1xtfB1 ASN 790 HB2 0.04 0.01 -0.33 -0.04 2.88 2.54 1xtfB1 ASN 790 HB3 -0.00 0.08 -0.13 -0.04 2.79 2.69 1xtfB1 ASN 790 HD21 0.17 -0.06 -0.11 -0.04 7.03 6.99 1xtfB1 ASN 790 HD22 0.11 0.22 -0.17 -0.04 7.74 7.85 1xtfB1 ARG 791 H -0.47 0.10 -0.01 -0.55 8.46 7.53 1xtfB1 ARG 791 HA -0.33 0.02 0.32 -0.75 4.34 3.59 1xtfB1 ARG 791 HB2 -0.20 0.07 -0.06 -0.04 1.90 1.68 1xtfB1 ARG 791 HB3 -0.39 0.03 -0.01 -0.04 1.80 1.39 1xtfB1 ARG 791 HG2 -0.00 -0.09 -0.04 -0.04 1.67 1.49 1xtfB1 ARG 791 HG3 0.19 -0.02 -0.44 -0.04 1.67 1.36 1xtfB1 ARG 791 HD2 -0.18 0.09 -0.12 -0.04 3.22 2.98 1xtfB1 ARG 791 HD3 -0.16 0.02 -0.09 -0.04 3.22 2.96 1xtfB1 LYS 792 H -0.05 0.08 0.16 -0.55 8.42 8.06 1xtfB1 LYS 792 HA 0.12 0.16 0.52 -0.75 4.32 4.36 1xtfB1 LYS 792 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 1xtfB1 LYS 792 HB3 0.07 -0.01 0.06 -0.04 1.79 1.87 1xtfB1 LYS 792 HG2 0.00 -0.03 0.12 -0.04 1.46 1.51 1xtfB1 LYS 792 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1xtfB1 LYS 792 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1xtfB1 LYS 792 HD3 0.02 0.13 -0.08 -0.04 1.68 1.72 1xtfB1 LYS 792 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1xtfB1 LYS 792 HE3 0.00 -0.08 -0.00 -0.04 2.99 2.87 1xtfB1 THR 793 H -0.07 0.12 -0.03 -0.55 8.28 7.74 1xtfB1 THR 793 HA -0.15 0.23 0.93 -0.75 4.39 4.65 1xtfB1 THR 793 HB -0.12 0.05 -0.08 -0.04 4.32 4.13 1xtfB1 THR 793 HG23 -0.05 -0.24 -0.05 -0.04 1.22 0.84 1xtfB1 PHE 794 H -0.87 0.21 0.06 -0.55 8.34 7.19 1xtfB1 PHE 794 HA -0.56 0.09 0.30 -0.75 4.62 3.70 1xtfB1 PHE 794 HB2 -0.94 0.03 0.08 -0.04 3.15 2.28 1xtfB1 PHE 794 HB3 -0.37 -0.01 0.02 -0.04 3.06 2.66 1xtfB1 PHE 794 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.13 1xtfB1 PHE 794 HE2 -0.23 -0.07 0.01 -0.04 7.38 7.04 1xtfB1 PHE 794 HZ -1.00 -0.22 0.10 -0.04 7.32 6.16 1xtfB1 LEU 795 H -0.17 -0.10 -0.77 -0.55 8.37 6.78 1xtfB1 LEU 795 HA -0.12 0.19 0.54 -0.75 4.35 4.20 1xtfB1 LEU 795 HB2 -0.11 -0.05 0.02 -0.04 1.64 1.46 1xtfB1 LEU 795 HB3 -0.11 0.08 0.14 -0.04 1.64 1.71 1xtfB1 LEU 795 HG 0.03 -0.13 -0.08 -0.04 1.64 1.42 1xtfB1 LEU 795 HD13 -0.08 0.01 0.00 -0.04 0.93 0.83 1xtfB1 LEU 795 HD23 0.04 0.02 -0.12 -0.04 0.89 0.79 1xtfB1 ASN 796 H -0.30 0.28 -0.50 -0.55 8.53 7.45 1xtfB1 ASN 796 HA -0.54 0.13 0.80 -0.75 4.76 4.40 1xtfB1 ASN 796 HB2 -0.24 0.05 0.02 -0.04 2.88 2.67 1xtfB1 ASN 796 HB3 -0.19 0.03 -0.00 -0.04 2.79 2.59 1xtfB1 ASN 796 HD21 -0.11 -0.07 0.03 -0.04 7.03 6.84 1xtfB1 ASN 796 HD22 -0.22 0.09 0.10 -0.04 7.74 7.68 1xtfB1 PHE 797 H -0.26 0.12 0.16 -0.55 8.34 7.80 1xtfB1 PHE 797 HA -0.16 0.19 1.03 -0.75 4.62 4.92 1xtfB1 PHE 797 HB2 0.06 -0.06 0.07 -0.04 3.15 3.18 1xtfB1 PHE 797 HB3 0.32 0.14 0.02 -0.04 3.06 3.50 1xtfB1 PHE 797 HD2 -0.06 0.01 -0.07 -0.04 7.28 7.11 1xtfB1 PHE 797 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.27 1xtfB1 PHE 797 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 1xtfB1 ASP 798 H 0.12 0.13 0.14 -0.55 8.40 8.24 1xtfB1 ASP 798 HA 0.26 0.08 0.64 -0.75 4.63 4.85 1xtfB1 ASP 798 HB2 0.28 0.00 0.06 -0.04 2.71 3.01 1xtfB1 ASP 798 HB3 0.51 0.01 0.06 -0.04 2.70 3.25 1xtfB1 LYS 799 H 0.21 0.76 0.45 -0.55 8.42 9.28 1xtfB1 LYS 799 HA 0.11 0.29 0.97 -0.75 4.32 4.94 1xtfB1 LYS 799 HB2 0.02 -0.04 -0.04 -0.04 1.87 1.77 1xtfB1 LYS 799 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 1xtfB1 LYS 799 HG2 0.14 0.03 -0.09 -0.04 1.46 1.50 1xtfB1 LYS 799 HG3 0.06 -0.07 -0.10 -0.04 1.46 1.32 1xtfB1 LYS 799 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.60 1xtfB1 LYS 799 HD3 0.01 0.15 -0.02 -0.04 1.68 1.78 1xtfB1 LYS 799 HE2 0.08 -0.10 -0.02 -0.04 2.99 2.91 1xtfB1 LYS 799 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1xtfB1 ALA 800 H -0.07 0.22 0.32 -0.55 8.40 8.32 1xtfB1 ALA 800 HA -1.40 0.14 0.59 -0.75 4.34 2.92 1xtfB1 ALA 800 HB3 -0.59 0.04 0.05 -0.04 1.41 0.87 1xtfB1 VAL 801 H -0.74 0.57 0.36 -0.55 8.24 7.87 1xtfB1 VAL 801 HA -0.30 0.22 0.99 -0.75 4.13 4.29 1xtfB1 VAL 801 HB -0.45 -0.09 0.08 -0.04 2.12 1.62 1xtfB1 VAL 801 HG13 -0.40 0.01 -0.11 -0.04 0.97 0.43 1xtfB1 VAL 801 HG23 -0.11 0.02 -0.12 -0.04 0.95 0.70 1xtfB1 PHE 802 H -0.00 0.62 0.33 -0.55 8.34 8.74 1xtfB1 PHE 802 HA -0.06 0.18 0.86 -0.75 4.62 4.84 1xtfB1 PHE 802 HB2 0.07 0.00 -0.08 -0.04 3.15 3.10 1xtfB1 PHE 802 HB3 0.15 0.09 -0.21 -0.04 3.06 3.05 1xtfB1 PHE 802 HD2 -0.04 -0.03 -0.53 -0.04 7.28 6.64 1xtfB1 PHE 802 HE2 -0.12 -0.02 -0.14 -0.04 7.38 7.07 1xtfB1 PHE 802 HZ -0.15 -0.00 -0.15 -0.04 7.32 6.98 1xtfB1 LYS 803 H 0.09 0.78 0.32 -0.55 8.42 9.06 1xtfB1 LYS 803 HA -0.25 0.14 0.79 -0.75 4.32 4.24 1xtfB1 LYS 803 HB2 -0.07 -0.04 0.14 -0.04 1.87 1.86 1xtfB1 LYS 803 HB3 -0.04 -0.04 0.17 -0.04 1.79 1.84 1xtfB1 LYS 803 HG2 -0.11 -0.08 -0.01 -0.04 1.46 1.22 1xtfB1 LYS 803 HG3 -0.22 0.16 -0.00 -0.04 1.46 1.36 1xtfB1 LYS 803 HD2 -0.93 0.12 0.14 -0.04 1.69 0.97 1xtfB1 LYS 803 HD3 -0.18 -0.08 0.03 -0.04 1.68 1.42 1xtfB1 LYS 803 HE2 -0.30 -0.12 0.03 -0.04 2.99 2.56 1xtfB1 LYS 803 HE3 -0.12 -0.07 0.03 -0.04 2.99 2.78 1xtfB1 ILE 804 H -0.25 0.63 0.29 -0.55 8.25 8.38 1xtfB1 ILE 804 HA -0.12 0.30 0.77 -0.75 4.18 4.38 1xtfB1 ILE 804 HB 0.01 0.00 0.03 -0.04 1.89 1.89 1xtfB1 ILE 804 HG12 -0.06 -0.02 -0.48 -0.04 1.49 0.89 1xtfB1 ILE 804 HG13 -0.06 -0.09 -0.36 -0.04 1.21 0.66 1xtfB1 ILE 804 HG23 0.13 0.04 -0.38 -0.04 0.93 0.69 1xtfB1 ILE 804 HD13 0.20 0.01 -0.23 -0.04 0.88 0.82 1xtfB1 ASN 805 H -0.07 0.33 0.02 -0.55 8.53 8.26 1xtfB1 ASN 805 HA -0.09 0.09 0.71 -0.75 4.76 4.71 1xtfB1 ASN 805 HB2 -0.07 0.07 -0.08 -0.04 2.88 2.75 1xtfB1 ASN 805 HB3 -0.05 0.04 0.15 -0.04 2.79 2.88 1xtfB1 ASN 805 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.93 1xtfB1 ASN 805 HD22 -0.03 0.03 0.00 -0.04 7.74 7.70 1xtfB1 ILE 806 H -0.14 0.20 0.02 -0.55 8.25 7.77 1xtfB1 ILE 806 HA -0.15 0.18 0.47 -0.75 4.18 3.92 1xtfB1 ILE 806 HB -0.31 0.02 0.04 -0.04 1.89 1.60 1xtfB1 ILE 806 HG12 -0.99 0.04 -0.12 -0.04 1.49 0.39 1xtfB1 ILE 806 HG13 -0.30 -0.02 -0.14 -0.04 1.21 0.71 1xtfB1 ILE 806 HG23 -0.53 0.00 -0.16 -0.04 0.93 0.20 1xtfB1 ILE 806 HD13 -0.97 0.01 -0.04 -0.04 0.88 -0.17 1xtfB1 VAL 807 H -0.07 -0.01 -0.18 -0.55 8.24 7.43 1xtfB1 VAL 807 HA -0.03 0.10 0.32 -0.75 4.13 3.77 1xtfB1 VAL 807 HB -0.03 -0.01 0.09 -0.04 2.12 2.13 1xtfB1 VAL 807 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1xtfB1 VAL 807 HG23 -0.04 -0.02 -0.05 -0.04 0.95 0.79 1xtfB1 PRO 808 HA 0.00 -0.02 0.41 -0.51 4.44 4.32 1xtfB1 PRO 808 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1xtfB1 PRO 808 HB3 0.00 -0.01 0.07 -0.04 2.02 2.05 1xtfB1 PRO 808 HG2 -0.01 0.09 0.03 -0.04 2.03 2.10 1xtfB1 PRO 808 HG3 -0.01 0.01 0.04 -0.04 2.03 2.04 1xtfB1 PRO 808 HD2 -0.03 0.30 -0.19 -0.04 3.68 3.73 1xtfB1 PRO 808 HD3 -0.02 -0.00 0.05 -0.04 3.65 3.64 1xtfB1 LYS 809 H 0.01 0.09 0.23 -0.55 8.42 8.20 1xtfB1 LYS 809 HA 0.03 0.38 0.50 -0.75 4.32 4.48 1xtfB1 LYS 809 HB2 0.02 0.03 0.19 -0.04 1.87 2.06 1xtfB1 LYS 809 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1xtfB1 LYS 809 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1xtfB1 LYS 809 HG3 0.02 0.04 0.14 -0.04 1.46 1.63 1xtfB1 LYS 809 HD2 0.02 0.02 0.06 -0.04 1.69 1.75 1xtfB1 LYS 809 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1xtfB1 LYS 809 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1xtfB1 LYS 809 HE3 0.02 -0.06 0.05 -0.04 2.99 2.96 1xtfB1 VAL 810 H 0.01 -0.02 -0.35 -0.55 8.24 7.33 1xtfB1 VAL 810 HA 0.02 0.14 0.55 -0.75 4.13 4.08 1xtfB1 VAL 810 HB 0.01 0.03 0.05 -0.04 2.12 2.17 1xtfB1 VAL 810 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 1xtfB1 VAL 810 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 1xtfB1 ASN 811 H 0.03 0.31 -0.35 -0.55 8.53 7.97 1xtfB1 ASN 811 HA 0.06 0.12 0.77 -0.75 4.76 4.96 1xtfB1 ASN 811 HB2 0.03 0.15 0.11 -0.04 2.88 3.13 1xtfB1 ASN 811 HB3 0.07 -0.00 0.02 -0.04 2.79 2.84 1xtfB1 ASN 811 HD21 -0.02 -0.10 0.02 -0.04 7.03 6.89 1xtfB1 ASN 811 HD22 -0.02 0.42 0.15 -0.04 7.74 8.25 1xtfB1 TYR 812 H 0.08 0.36 0.01 -0.55 8.29 8.19 1xtfB1 TYR 812 HA -0.12 0.39 0.73 -0.75 4.56 4.80 1xtfB1 TYR 812 HB2 -0.38 0.02 -0.42 -0.04 3.06 2.23 1xtfB1 TYR 812 HB3 -0.19 0.17 0.01 -0.04 2.98 2.93 1xtfB1 TYR 812 HD2 -1.09 0.06 -0.33 -0.04 7.15 5.74 1xtfB1 TYR 812 HE2 -0.36 -0.04 -0.12 -0.04 6.85 6.28 1xtfB1 THR 813 H -0.44 0.46 0.23 -0.55 8.28 7.98 1xtfB1 THR 813 HA -0.01 0.36 1.17 -0.75 4.39 5.16 1xtfB1 THR 813 HB 0.02 -0.07 0.16 -0.04 4.32 4.39 1xtfB1 THR 813 HG23 -0.01 0.05 -0.15 -0.04 1.22 1.07 1xtfB1 ILE 814 H 0.04 0.19 0.17 -0.55 8.25 8.11 1xtfB1 ILE 814 HA -0.01 0.11 0.36 -0.75 4.18 3.89 1xtfB1 ILE 814 HB 0.19 -0.06 0.11 -0.04 1.89 2.08 1xtfB1 ILE 814 HG12 0.06 0.10 0.03 -0.04 1.49 1.64 1xtfB1 ILE 814 HG13 0.07 -0.03 0.10 -0.04 1.21 1.31 1xtfB1 ILE 814 HG23 0.01 0.01 -0.27 -0.04 0.93 0.64 1xtfB1 ILE 814 HD13 0.08 0.01 -0.00 -0.04 0.88 0.92 1xtfB1 TYR 815 H 0.19 -0.03 -0.15 -0.55 8.29 7.76 1xtfB1 TYR 815 HA 0.04 0.31 0.79 -0.75 4.56 4.93 1xtfB1 TYR 815 HB2 0.00 -0.09 0.06 -0.04 3.06 2.99 1xtfB1 TYR 815 HB3 0.01 0.04 -0.03 -0.04 2.98 2.96 1xtfB1 TYR 815 HD2 0.04 -0.06 -0.02 -0.04 7.15 7.07 1xtfB1 TYR 815 HE2 0.06 -0.01 -0.00 -0.04 6.85 6.86 1xtfB1 ASP 816 H -0.04 -0.06 -0.20 -0.55 8.40 7.54 1xtfB1 ASP 816 HA 0.02 0.40 1.07 -0.75 4.63 5.37 1xtfB1 ASP 816 HB2 -0.03 -0.06 -0.26 -0.04 2.71 2.32 1xtfB1 ASP 816 HB3 0.01 0.20 -0.30 -0.04 2.70 2.57 1xtfB1 GLY 817 H -0.42 0.54 0.00 -0.55 8.43 8.00 1xtfB1 GLY 817 HA2 -1.85 0.11 0.32 -0.51 4.01 2.08 1xtfB1 GLY 817 HA3 -0.46 0.00 0.47 -0.51 4.01 3.51 1xtfB1 PHE 818 H 0.10 0.10 0.21 -0.55 8.34 8.21 1xtfB1 PHE 818 HA 0.08 0.35 0.82 -0.75 4.62 5.11 1xtfB1 PHE 818 HB2 0.23 -0.11 -0.08 -0.04 3.15 3.14 1xtfB1 PHE 818 HB3 0.22 0.15 -0.09 -0.04 3.06 3.30 1xtfB1 PHE 818 HD2 0.21 0.06 0.02 -0.04 7.28 7.52 1xtfB1 PHE 818 HE2 0.05 0.01 -0.09 -0.04 7.38 7.31 1xtfB1 PHE 818 HZ -0.01 -0.03 -0.12 -0.04 7.32 7.13 1xtfB1 ASN 819 H 0.14 0.32 -0.01 -0.55 8.53 8.44 1xtfB1 ASN 819 HA 0.14 0.12 0.54 -0.75 4.76 4.81 1xtfB1 ASN 819 HB2 0.12 0.17 0.25 -0.04 2.88 3.37 1xtfB1 ASN 819 HB3 0.09 0.00 0.22 -0.04 2.79 3.06 1xtfB1 ASN 819 HD21 0.43 -0.12 0.12 -0.04 7.03 7.42 1xtfB1 ASN 819 HD22 0.27 0.26 0.16 -0.04 7.74 8.39 1xtfB1 LEU 820 H 0.08 0.49 -0.36 -0.55 8.37 8.03 1xtfB1 LEU 820 HA 0.02 -0.07 0.16 -0.75 4.35 3.70 1xtfB1 LEU 820 HB2 0.04 -0.12 -0.02 -0.04 1.64 1.50 1xtfB1 LEU 820 HB3 0.02 0.06 -0.09 -0.04 1.64 1.59 1xtfB1 LEU 820 HG 0.07 0.19 -0.16 -0.04 1.64 1.71 1xtfB1 LEU 820 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.74 1xtfB1 LEU 820 HD23 -0.01 -0.03 -0.28 -0.04 0.89 0.53 1xtfB1 ARG 821 H 0.02 0.06 0.10 -0.55 8.46 8.08 1xtfB1 ARG 821 HA 0.01 0.06 0.55 -0.75 4.34 4.21 1xtfB1 ARG 821 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 1xtfB1 ARG 821 HB3 0.01 0.08 0.12 -0.04 1.80 1.97 1xtfB1 ARG 821 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1xtfB1 ARG 821 HG3 -0.00 0.02 -0.18 -0.04 1.67 1.46 1xtfB1 ARG 821 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.13 1xtfB1 ARG 821 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 1xtfB1 ASN 822 H 0.00 0.11 0.18 -0.55 8.53 8.28 1xtfB1 ASN 822 HA 0.00 -0.00 0.35 -0.75 4.76 4.36 1xtfB1 ASN 822 HB2 0.00 0.18 -0.02 -0.04 2.88 3.00 1xtfB1 ASN 822 HB3 -0.00 -0.02 0.19 -0.04 2.79 2.92 1xtfB1 ASN 822 HD21 -0.01 -0.00 -0.07 -0.04 7.03 6.91 1xtfB1 ASN 822 HD22 -0.01 0.06 -0.13 -0.04 7.74 7.62 1xtfB1 THR 823 H 0.01 0.22 -0.15 -0.55 8.28 7.81 1xtfB1 THR 823 HA 0.01 0.18 0.63 -0.75 4.39 4.46 1xtfB1 THR 823 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 1xtfB1 THR 823 HG23 0.02 0.12 -0.28 -0.04 1.22 1.03 1xtfB1 ASN 824 H 0.01 0.24 0.09 -0.55 8.53 8.32 1xtfB1 ASN 824 HA 0.01 0.13 0.63 -0.75 4.76 4.78 1xtfB1 ASN 824 HB2 0.01 0.02 0.17 -0.04 2.88 3.03 1xtfB1 ASN 824 HB3 0.01 0.01 0.10 -0.04 2.79 2.87 1xtfB1 ASN 824 HD21 0.01 0.04 -0.03 -0.04 7.03 7.00 1xtfB1 ASN 824 HD22 0.01 -0.01 0.06 -0.04 7.74 7.75 1xtfB1 LEU 825 H 0.03 0.08 -0.82 -0.55 8.37 7.11 1xtfB1 LEU 825 HA 0.05 0.13 0.62 -0.75 4.35 4.40 1xtfB1 LEU 825 HB2 0.05 0.00 -0.01 -0.04 1.64 1.64 1xtfB1 LEU 825 HB3 0.09 0.01 0.06 -0.04 1.64 1.75 1xtfB1 LEU 825 HG 0.09 0.01 -0.08 -0.04 1.64 1.63 1xtfB1 LEU 825 HD13 0.04 -0.01 -0.27 -0.04 0.93 0.65 1xtfB1 LEU 825 HD23 0.07 0.05 0.04 -0.04 0.89 1.00 1xtfB1 ALA 826 H 0.02 0.22 -0.15 -0.55 8.40 7.94 1xtfB1 ALA 826 HA 0.03 0.22 0.48 -0.75 4.34 4.31 1xtfB1 ALA 826 HB3 0.00 0.06 0.03 -0.04 1.41 1.46 1xtfB1 ALA 827 H -0.01 0.13 -0.27 -0.55 8.40 7.71 1xtfB1 ALA 827 HA -0.11 0.22 0.94 -0.75 4.34 4.63 1xtfB1 ALA 827 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 1xtfB1 ASN 828 H -0.22 0.20 0.15 -0.55 8.53 8.11 1xtfB1 ASN 828 HA -0.25 0.05 0.31 -0.75 4.76 4.12 1xtfB1 ASN 828 HB2 0.05 0.13 -0.05 -0.04 2.88 2.97 1xtfB1 ASN 828 HB3 0.10 0.02 0.15 -0.04 2.79 3.01 1xtfB1 ASN 828 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 1xtfB1 ASN 828 HD22 0.03 0.04 -0.06 -0.04 7.74 7.70 1xtfB1 PHE 829 H -0.46 0.15 -0.40 -0.55 8.34 7.08 1xtfB1 PHE 829 HA 0.10 0.10 0.23 -0.75 4.62 4.30 1xtfB1 PHE 829 HB2 0.06 0.12 0.00 -0.04 3.15 3.28 1xtfB1 PHE 829 HB3 0.08 -0.05 0.16 -0.04 3.06 3.20 1xtfB1 PHE 829 HD2 0.00 0.08 -0.14 -0.04 7.28 7.18 1xtfB1 PHE 829 HE2 0.02 0.11 -0.21 -0.04 7.38 7.25 1xtfB1 PHE 829 HZ 0.02 0.03 -0.13 -0.04 7.32 7.19 1xtfB1 ASN 830 H 0.09 0.48 -0.42 -0.55 8.53 8.13 1xtfB1 ASN 830 HA 0.13 0.02 0.42 -0.75 4.76 4.58 1xtfB1 ASN 830 HB2 0.06 -0.06 0.15 -0.04 2.88 2.98 1xtfB1 ASN 830 HB3 0.05 -0.06 0.10 -0.04 2.79 2.84 1xtfB1 ASN 830 HD21 0.02 -0.14 0.02 -0.04 7.03 6.89 1xtfB1 ASN 830 HD22 0.02 0.35 0.15 -0.04 7.74 8.22 1xtfB1 GLY 831 H 0.16 0.29 -0.23 -0.55 8.43 8.11 1xtfB1 GLY 831 HA2 0.15 0.05 0.35 -0.51 4.01 4.05 1xtfB1 GLY 831 HA3 0.22 0.11 -0.04 -0.51 4.01 3.79 1xtfB1 GLN 832 H 0.26 0.24 -0.37 -0.55 8.47 8.05 1xtfB1 GLN 832 HA 0.00 0.15 0.66 -0.75 4.36 4.42 1xtfB1 GLN 832 HB2 0.29 0.08 0.13 -0.04 2.15 2.61 1xtfB1 GLN 832 HB3 0.13 -0.02 0.19 -0.04 2.02 2.28 1xtfB1 GLN 832 HG2 0.35 0.04 0.01 -0.04 2.40 2.76 1xtfB1 GLN 832 HG3 0.33 -0.10 -0.01 -0.04 2.39 2.56 1xtfB1 GLN 832 HE21 0.15 0.35 0.25 -0.04 6.97 7.68 1xtfB1 GLN 832 HE22 0.25 0.43 0.24 -0.04 7.69 8.57 1xtfB1 ASN 833 H 0.11 0.28 -0.29 -0.55 8.53 8.08 1xtfB1 ASN 833 HA -0.58 0.10 0.58 -0.75 4.76 4.10 1xtfB1 ASN 833 HB2 -0.10 0.09 0.16 -0.04 2.88 3.00 1xtfB1 ASN 833 HB3 -0.09 0.05 0.29 -0.04 2.79 3.00 1xtfB1 ASN 833 HD21 -0.33 -0.02 0.08 -0.04 7.03 6.72 1xtfB1 ASN 833 HD22 -0.30 0.10 0.05 -0.04 7.74 7.55 1xtfB1 THR 834 H -0.53 0.71 0.37 -0.55 8.28 8.28 1xtfB1 THR 834 HA -0.43 0.18 0.22 -0.75 4.39 3.60 1xtfB1 THR 834 HB -0.42 0.01 -0.08 -0.04 4.32 3.80 1xtfB1 THR 834 HG23 -0.38 -0.00 -0.11 -0.04 1.22 0.68 1xtfB1 GLU 835 H -0.25 -0.00 -0.21 -0.55 8.60 7.59 1xtfB1 GLU 835 HA -0.09 0.19 0.69 -0.75 4.29 4.31 1xtfB1 GLU 835 HB2 -0.12 -0.06 0.08 -0.04 2.09 1.95 1xtfB1 GLU 835 HB3 -0.08 0.03 0.05 -0.04 1.99 1.95 1xtfB1 GLU 835 HG2 -0.22 -0.06 0.07 -0.04 2.34 2.10 1xtfB1 GLU 835 HG3 -0.17 -0.00 0.08 -0.04 2.34 2.20 1xtfB1 ILE 836 H -0.13 -0.01 -0.03 -0.55 8.25 7.53 1xtfB1 ILE 836 HA -0.04 0.04 0.41 -0.75 4.18 3.84 1xtfB1 ILE 836 HB -0.05 0.10 0.22 -0.04 1.89 2.12 1xtfB1 ILE 836 HG12 -0.04 0.00 0.06 -0.04 1.49 1.47 1xtfB1 ILE 836 HG13 -0.09 -0.09 0.11 -0.04 1.21 1.10 1xtfB1 ILE 836 HG23 0.00 0.01 -0.08 -0.04 0.93 0.81 1xtfB1 ILE 836 HD13 -0.01 0.01 0.07 -0.04 0.88 0.91 1xtfB1 ASN 837 H -0.02 0.49 -0.00 -0.55 8.53 8.46 1xtfB1 ASN 837 HA 0.01 0.01 0.47 -0.75 4.76 4.50 1xtfB1 ASN 837 HB2 0.07 -0.02 0.11 -0.04 2.88 2.99 1xtfB1 ASN 837 HB3 0.16 0.25 0.10 -0.04 2.79 3.26 1xtfB1 ASN 837 HD21 0.06 0.01 0.15 -0.04 7.03 7.21 1xtfB1 ASN 837 HD22 0.15 0.52 0.26 -0.04 7.74 8.64 1xtfB1 ASN 838 H -0.02 0.56 -0.84 -0.55 8.53 7.69 1xtfB1 ASN 838 HA 0.01 0.14 0.24 -0.75 4.76 4.39 1xtfB1 ASN 838 HB2 -0.01 -0.07 0.11 -0.04 2.88 2.87 1xtfB1 ASN 838 HB3 -0.03 0.22 0.11 -0.04 2.79 3.05 1xtfB1 ASN 838 HD21 -0.02 -0.16 0.11 -0.04 7.03 6.92 1xtfB1 ASN 838 HD22 -0.02 0.51 0.22 -0.04 7.74 8.41 1xtfB1 MET 839 H -0.02 0.09 -0.37 -0.55 8.47 7.61 1xtfB1 MET 839 HA -0.03 0.11 0.53 -0.75 4.52 4.37 1xtfB1 MET 839 HB2 -0.03 0.01 0.01 -0.04 2.15 2.09 1xtfB1 MET 839 HB3 -0.03 -0.01 0.05 -0.04 2.03 1.99 1xtfB1 MET 839 HG2 -0.02 -0.01 -0.01 -0.04 2.63 2.55 1xtfB1 MET 839 HG3 -0.01 -0.02 0.01 -0.04 2.56 2.49 1xtfB1 MET 839 HE3 -0.01 0.00 -0.14 -0.04 2.10 1.91 1xtfB1 ASN 840 H -0.14 0.53 -0.20 -0.55 8.53 8.17 1xtfB1 ASN 840 HA -0.24 0.13 0.86 -0.75 4.76 4.76 1xtfB1 ASN 840 HB2 -0.40 0.17 0.14 -0.04 2.88 2.74 1xtfB1 ASN 840 HB3 -0.95 -0.04 0.07 -0.04 2.79 1.83 1xtfB1 ASN 840 HD21 0.03 0.01 0.07 -0.04 7.03 7.10 1xtfB1 ASN 840 HD22 -0.02 -0.00 0.07 -0.04 7.74 7.74 1xtfB1 PHE 841 H -0.12 0.31 -0.29 -0.55 8.34 7.69 1xtfB1 PHE 841 HA -0.13 0.27 0.88 -0.75 4.62 4.89 1xtfB1 PHE 841 HB2 -0.56 0.04 -0.00 -0.04 3.15 2.58 1xtfB1 PHE 841 HB3 -1.01 -0.10 -0.17 -0.04 3.06 1.75 1xtfB1 PHE 841 HD2 -0.34 0.03 -0.23 -0.04 7.28 6.70 1xtfB1 PHE 841 HE2 -0.51 0.09 -0.14 -0.04 7.38 6.78 1xtfB1 PHE 841 HZ -1.58 -0.03 -0.06 -0.04 7.32 5.61 1xtfB1 THR 842 H 0.14 0.56 0.17 -0.55 8.28 8.60 1xtfB1 THR 842 HA 0.13 0.20 0.95 -0.75 4.39 4.92 1xtfB1 THR 842 HB 0.03 -0.10 0.18 -0.04 4.32 4.39 1xtfB1 THR 842 HG23 0.03 0.02 -0.07 -0.04 1.22 1.16 1xtfB1 LYS 843 H 0.23 0.19 0.11 -0.55 8.42 8.39 1xtfB1 LYS 843 HA -0.32 0.13 0.52 -0.75 4.32 3.90 1xtfB1 LYS 843 HB2 0.07 0.03 0.06 -0.04 1.87 1.99 1xtfB1 LYS 843 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.79 1xtfB1 LYS 843 HG2 -0.31 -0.12 -0.15 -0.04 1.46 0.84 1xtfB1 LYS 843 HG3 -0.73 0.04 -0.02 -0.04 1.46 0.71 1xtfB1 LYS 843 HD2 -0.13 -0.01 -0.13 -0.04 1.69 1.39 1xtfB1 LYS 843 HD3 -0.25 -0.02 -0.21 -0.04 1.68 1.16 1xtfB1 LYS 843 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1xtfB1 LYS 843 HE3 -0.08 -0.01 -0.06 -0.04 2.99 2.80 1xtfB1 LEU 844 H -0.31 0.58 0.46 -0.55 8.37 8.55 1xtfB1 LEU 844 HA -0.04 0.17 0.94 -0.75 4.35 4.67 1xtfB1 LEU 844 HB2 -0.40 0.01 0.04 -0.04 1.64 1.24 1xtfB1 LEU 844 HB3 -0.18 -0.04 0.05 -0.04 1.64 1.44 1xtfB1 LEU 844 HG -0.07 0.11 -0.07 -0.04 1.64 1.57 1xtfB1 LEU 844 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.59 1xtfB1 LEU 844 HD23 0.07 0.00 0.02 -0.04 0.89 0.94 1xtfB1 LYS 845 H -0.33 0.19 0.26 -0.55 8.42 7.99 1xtfB1 LYS 845 HA -0.10 0.03 0.51 -0.75 4.32 4.00 1xtfB1 LYS 845 HB2 0.08 0.21 0.18 -0.04 1.87 2.30 1xtfB1 LYS 845 HB3 -0.04 -0.12 -0.15 -0.04 1.79 1.43 1xtfB1 LYS 845 HG2 -0.05 0.09 -0.29 -0.04 1.46 1.17 1xtfB1 LYS 845 HG3 0.03 -0.03 0.17 -0.04 1.46 1.59 1xtfB1 LYS 845 HD2 0.20 -0.08 0.08 -0.04 1.69 1.85 1xtfB1 LYS 845 HD3 0.29 -0.02 0.05 -0.04 1.68 1.95 1xtfB1 LYS 845 HE2 0.33 0.09 0.12 -0.04 2.99 3.49 1xtfB1 LYS 845 HE3 0.14 -0.08 0.12 -0.04 2.99 3.13 1xtfB1 ASN 846 H -0.13 0.14 0.21 -0.55 8.53 8.20 1xtfB1 ASN 846 HA -0.41 0.16 0.97 -0.75 4.76 4.72 1xtfB1 ASN 846 HB2 -0.09 -0.06 0.06 -0.04 2.88 2.75 1xtfB1 ASN 846 HB3 -0.13 0.14 0.03 -0.04 2.79 2.79 1xtfB1 ASN 846 HD21 -0.13 -0.03 -0.06 -0.04 7.03 6.77 1xtfB1 ASN 846 HD22 -0.17 0.11 -0.01 -0.04 7.74 7.63 1xtfB1 PHE 847 H -0.24 0.79 0.25 -0.55 8.34 8.59 1xtfB1 PHE 847 HA 0.02 0.15 0.81 -0.75 4.62 4.85 1xtfB1 PHE 847 HB2 0.02 0.12 0.11 -0.04 3.15 3.36 1xtfB1 PHE 847 HB3 0.14 -0.04 -0.10 -0.04 3.06 3.02 1xtfB1 PHE 847 HD2 0.06 0.20 -0.31 -0.04 7.28 7.18 1xtfB1 PHE 847 HE2 0.06 0.01 -0.19 -0.04 7.38 7.22 1xtfB1 PHE 847 HZ -0.13 -0.04 -0.27 -0.04 7.32 6.84 1xtfB1 THR 848 H 0.12 0.16 0.06 -0.55 8.28 8.08 1xtfB1 THR 848 HA -0.00 0.01 0.23 -0.75 4.39 3.87 1xtfB1 THR 848 HB 0.06 0.02 0.15 -0.04 4.32 4.50 1xtfB1 THR 848 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 1xtfB1 PRO 849 HA 0.02 -0.05 0.33 -0.51 4.44 4.23 1xtfB1 PRO 849 HB2 0.41 0.03 -0.13 -0.04 2.28 2.55 1xtfB1 PRO 849 HB3 0.20 -0.05 0.02 -0.04 2.02 2.15 1xtfB1 PRO 849 HG2 0.18 0.03 0.05 -0.04 2.03 2.25 1xtfB1 PRO 849 HG3 0.10 0.02 0.05 -0.04 2.03 2.16 1xtfB1 PRO 849 HD2 0.17 0.09 0.02 -0.04 3.68 3.92 1xtfB1 PRO 849 HD3 0.08 0.06 0.14 -0.04 3.65 3.90 1xtfB1 GLY 850 H -0.03 0.00 0.11 -0.55 8.43 7.97 1xtfB1 GLY 850 HA2 -0.16 0.09 0.44 -0.51 4.01 3.87 1xtfB1 GLY 850 HA3 -0.09 -0.08 0.40 -0.51 4.01 3.74 1xtfB1 HIS 851 H -0.12 0.09 0.10 -0.55 8.41 7.94 1xtfB1 HIS 851 HA -0.82 -0.07 -0.14 -0.75 4.63 2.84 1xtfB1 HIS 851 HB2 -0.80 -0.02 -0.46 -0.04 3.26 1.93 1xtfB1 HIS 851 HB3 -1.75 0.01 -0.05 -0.04 3.20 1.37 1xtfB1 HIS 851 HD2 -1.01 -0.28 -0.59 -0.04 6.97 5.05 1xtfB1 HIS 851 HE1 -0.05 0.04 0.00 -0.04 7.75 7.69 1xtfB1 HIS 852 H -1.76 0.18 -0.01 -0.55 8.41 6.27 1xtfB1 HIS 852 HA -0.12 0.14 0.60 -0.75 4.63 4.50 1xtfB1 HIS 852 HB2 -0.13 -0.22 0.21 -0.04 3.26 3.07 1xtfB1 HIS 852 HB3 -0.11 0.04 0.03 -0.04 3.20 3.11 1xtfB1 HIS 852 HD2 -0.44 0.24 0.08 -0.04 6.97 6.80 1xtfB1 HIS 852 HE1 0.08 -0.04 -0.13 -0.04 7.75 7.63 1xtfB1 HIS 853 H 0.16 0.17 0.08 -0.55 8.41 8.27 1xtfB1 HIS 853 HA -0.05 0.16 0.55 -0.75 4.63 4.53 1xtfB1 HIS 853 HB2 0.04 0.07 -0.46 -0.04 3.26 2.87 1xtfB1 HIS 853 HB3 0.04 0.02 -0.05 -0.04 3.20 3.16 1xtfB1 HIS 853 HD2 -0.08 0.02 -0.02 -0.04 6.97 6.84 1xtfB1 HIS 853 HE1 -0.60 0.13 -0.03 -0.04 7.75 7.20 1xtfB1 HIS 854 H 0.76 0.13 -0.06 -0.55 8.41 8.70 1xtfB1 HIS 854 HA 0.02 0.13 0.67 -0.75 4.63 4.70 1xtfB1 HIS 854 HB2 -0.11 0.11 0.00 -0.04 3.26 3.23 1xtfB1 HIS 854 HB3 -0.09 -0.08 0.05 -0.04 3.20 3.04 1xtfB1 HIS 854 HD2 -0.01 -0.01 0.05 -0.04 6.97 6.95 1xtfB1 HIS 854 HE1 -0.00 -0.03 0.19 -0.04 7.75 7.86 1xtfB1 HIS 855 H 0.24 0.25 0.19 -0.55 8.41 8.54 1xtfB1 HIS 855 HA -0.20 -0.03 0.37 -0.75 4.63 4.01 1xtfB1 HIS 855 HB2 -0.23 0.80 1.00 -0.04 3.26 4.80 1xtfB1 HIS 855 HB3 -0.45 0.02 -0.02 -0.04 3.20 2.71 1xtfB1 HIS 855 HD2 -0.82 0.04 0.05 -0.04 6.97 6.19 1xtfB1 HIS 855 HE1 0.01 -0.05 0.07 -0.04 7.75 7.74 1xtfB1 HIS 856 H -0.33 0.04 0.08 -0.55 8.41 7.66 1xtfB1 HIS 856 HA 0.22 0.03 0.21 -0.75 4.63 4.34 1xtfB1 HIS 856 HB2 -0.00 0.33 -0.05 -0.04 3.26 3.50 1xtfB1 HIS 856 HB3 0.04 -0.00 0.05 -0.04 3.20 3.24 1xtfB1 HIS 856 HD2 0.08 0.21 -0.01 -0.04 6.97 7.21 1xtfB1 HIS 856 HE1 -0.16 -0.01 0.02 -0.04 7.75 7.56