============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 6 1.000 -20.653 -18.339 -0.001 -99.200 -91.000 HIS 8 0.900 -13.591 -26.738 0.108 -99.200 -91.000 PHE 26 1.000 -14.748 -6.694 6.652 -99.200 -91.000 PHE 30 1.000 -21.894 -14.305 8.489 -99.200 -91.000 HIS 36 0.900 -16.425 -30.124 22.162 -99.200 -91.000 HIS 56 0.900 -18.419 0.435 -7.965 -99.200 -91.000 PHE 60 1.000 -7.139 -13.839 -6.731 -99.200 -91.000 PHE 87 1.000 1.854 -9.616 13.302 -99.200 -91.000 HIS 94 0.900 -11.134 -22.773 1.406 -99.200 -91.000 TYR 100 0.840 -23.330 -13.591 2.218 -99.200 -91.000 TRP 108 1.040 -26.068 -9.011 7.047 -99.200 -91.000 TRP6 108 1.020 -27.809 -7.439 6.987 -99.200 -91.000 HIS 110 0.900 -30.030 -12.912 16.660 -99.200 -91.000 TYR 111 0.840 -23.981 -7.545 13.909 -99.200 -91.000 PHE 124 1.000 -26.047 -7.073 -2.961 -99.200 -91.000 PHE 125 1.000 -23.072 -10.278 -2.963 -99.200 -91.000 PHE 131 1.000 -19.631 -13.854 -2.068 -99.200 -91.000 PHE 136 1.000 -8.414 -13.949 9.307 -99.200 -91.000 PHE 138 1.000 -13.650 -15.547 19.035 -99.200 -91.000 HIS 161 0.900 7.008 -6.202 26.857 -99.200 -91.000 PHE 176 1.000 2.787 -5.959 9.424 -99.200 -91.000 HIS 178 0.900 -2.406 -3.307 11.045 -99.200 -91.000 HIS 182 0.900 -9.190 0.380 13.237 -99.200 -91.000 TRP 183 1.040 -10.497 2.283 19.404 -99.200 -91.000 TRP6 183 1.020 -11.041 3.081 21.554 -99.200 -91.000 HIS 197 0.900 7.812 -18.415 26.279 -99.200 -91.000 TYR 198 0.840 9.736 -10.799 22.161 -99.200 -91.000 TYR 219 0.840 -2.825 -8.880 8.994 -99.200 -91.000 PHE 232 1.000 2.896 -0.737 -2.620 -99.200 -91.000 PHE 242 1.000 -3.439 9.722 2.882 -99.200 -91.000 TYR 248 0.840 -2.300 10.792 17.683 -99.200 -91.000 PHE 250 1.000 -10.584 9.262 11.564 -99.200 -91.000 TYR 253 0.840 -5.828 6.451 8.729 -99.200 -91.000 TRP 264 1.040 1.253 5.755 0.573 -99.200 -91.000 TRP6 264 1.020 0.775 5.681 2.884 -99.200 -91.000 TYR 267 0.840 10.813 -1.566 6.787 -99.200 -91.000 HIS 268 0.900 9.688 5.764 4.683 -99.200 -91.000 TYR 270 0.840 8.261 8.055 13.520 -99.200 -91.000 TRP 275 1.040 -1.024 3.080 12.511 -99.200 -91.000 TRP6 275 1.020 -3.225 3.850 12.905 -99.200 -91.000 HIS 277 0.900 2.125 9.339 20.430 -99.200 -91.000 TYR 278 0.840 -5.278 5.007 17.480 -99.200 -91.000 PHE 289 1.000 -6.883 1.130 32.531 -99.200 -91.000 PHE 308 1.000 5.732 2.803 24.853 -99.200 -91.000 HIS 309 0.900 0.778 10.246 24.791 -99.200 -91.000 PHE 315 1.000 12.862 5.114 21.880 -99.200 -91.000 HIS 325 0.900 10.246 3.881 26.160 -99.200 -91.000 PHE 328 1.000 8.263 -2.102 25.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fmdA1 LYS 470 HA -0.04 -0.06 0.16 -0.75 4.32 3.63 3fmdA1 GLY 471 H -0.06 0.09 0.06 -0.55 8.43 7.97 3fmdA1 GLY 471 HA2 -0.07 -0.07 0.37 -0.51 4.01 3.73 3fmdA1 GLY 471 HA3 -0.06 0.03 0.40 -0.51 4.01 3.87 3fmdA1 PRO 472 HA -0.06 0.17 0.34 -0.51 4.44 4.38 3fmdA1 PRO 472 HB2 -0.06 -0.01 -0.12 -0.04 2.28 2.05 3fmdA1 PRO 472 HB3 -0.06 -0.03 -0.31 -0.04 2.02 1.57 3fmdA1 PRO 472 HG2 -0.05 0.03 -0.01 -0.04 2.03 1.95 3fmdA1 PRO 472 HG3 -0.08 -0.02 -0.02 -0.04 2.03 1.88 3fmdA1 PRO 472 HD2 -0.06 0.09 0.14 -0.04 3.68 3.81 3fmdA1 PRO 472 HD3 -0.08 0.03 0.17 -0.04 3.65 3.73 3fmdA1 VAL 473 H -0.08 0.50 0.48 -0.55 8.24 8.59 3fmdA1 VAL 473 HA -0.13 0.23 0.95 -0.75 4.13 4.43 3fmdA1 VAL 473 HB -0.29 -0.05 0.15 -0.04 2.12 1.89 3fmdA1 VAL 473 HG13 -0.26 0.03 -0.04 -0.04 0.97 0.66 3fmdA1 VAL 473 HG23 -0.07 0.03 -0.14 -0.04 0.95 0.73 3fmdA1 PRO 474 HA -0.07 0.35 0.73 -0.51 4.44 4.94 3fmdA1 PRO 474 HB2 0.01 -0.23 0.03 -0.04 2.28 2.05 3fmdA1 PRO 474 HB3 0.00 0.13 0.16 -0.04 2.02 2.27 3fmdA1 PRO 474 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.02 3fmdA1 PRO 474 HG3 -0.02 0.12 0.09 -0.04 2.03 2.18 3fmdA1 PRO 474 HD2 -0.07 0.06 0.22 -0.04 3.68 3.85 3fmdA1 PRO 474 HD3 -0.08 0.26 0.23 -0.04 3.65 4.02 3fmdA1 PHE 475 H 0.10 0.25 0.10 -0.55 8.34 8.24 3fmdA1 PHE 475 HA -0.12 0.10 0.34 -0.75 4.62 4.18 3fmdA1 PHE 475 HB2 -0.14 0.01 0.09 -0.04 3.15 3.06 3fmdA1 PHE 475 HB3 -0.19 0.01 -0.04 -0.04 3.06 2.79 3fmdA1 PHE 475 HD2 -0.23 -0.00 -0.09 -0.04 7.28 6.92 3fmdA1 PHE 475 HE2 -0.45 0.07 -0.32 -0.04 7.38 6.64 3fmdA1 PHE 475 HZ -2.10 -0.00 -0.23 -0.04 7.32 4.94 3fmdA1 SER 476 H 0.06 0.07 -0.27 -0.55 8.46 7.77 3fmdA1 SER 476 HA -0.01 0.27 0.15 -0.75 4.49 4.16 3fmdA1 SER 476 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.86 3fmdA1 SER 476 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 3fmdA1 HIS 477 H 0.05 0.23 -0.46 -0.55 8.41 7.68 3fmdA1 HIS 477 HA -0.09 0.04 0.45 -0.75 4.63 4.28 3fmdA1 HIS 477 HB2 -0.11 -0.05 0.08 -0.04 3.26 3.15 3fmdA1 HIS 477 HB3 -0.20 0.12 -0.01 -0.04 3.20 3.06 3fmdA1 HIS 477 HD2 -0.07 -0.04 0.03 -0.04 6.97 6.85 3fmdA1 HIS 477 HE1 0.10 0.00 -0.05 -0.04 7.75 7.76 3fmdA1 CYS 478 H -0.10 0.21 -0.34 -0.55 8.50 7.73 3fmdA1 CYS 478 HA -0.29 0.10 0.53 -0.75 4.58 4.17 3fmdA1 CYS 478 HB2 -0.07 0.07 0.01 -0.04 2.97 2.93 3fmdA1 CYS 478 HB3 -0.06 -0.05 -0.11 -0.04 2.97 2.70 3fmdA1 LEU 479 H -0.05 0.48 -0.16 -0.55 8.37 8.10 3fmdA1 LEU 479 HA -0.05 0.15 0.68 -0.75 4.35 4.37 3fmdA1 LEU 479 HB2 -0.05 -0.04 -0.00 -0.04 1.64 1.51 3fmdA1 LEU 479 HB3 -0.07 -0.05 -0.09 -0.04 1.64 1.39 3fmdA1 LEU 479 HG -0.02 -0.08 -0.41 -0.04 1.64 1.10 3fmdA1 LEU 479 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 3fmdA1 LEU 479 HD23 -0.02 0.05 -0.26 -0.04 0.89 0.61 3fmdA1 PRO 480 HA -0.04 0.12 0.59 -0.51 4.44 4.61 3fmdA1 PRO 480 HB2 -0.04 -0.18 -0.06 -0.04 2.28 1.97 3fmdA1 PRO 480 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 3fmdA1 PRO 480 HG2 -0.06 -0.04 0.02 -0.04 2.03 1.91 3fmdA1 PRO 480 HG3 -0.08 0.13 0.00 -0.04 2.03 2.04 3fmdA1 PRO 480 HD2 -0.07 0.21 -0.02 -0.04 3.68 3.76 3fmdA1 PRO 480 HD3 -0.11 0.34 -0.66 -0.04 3.65 3.18 3fmdA1 THR 481 H -0.03 0.17 0.15 -0.55 8.28 8.03 3fmdA1 THR 481 HA -0.03 0.10 0.10 -0.75 4.39 3.81 3fmdA1 THR 481 HB -0.02 0.04 0.05 -0.04 4.32 4.35 3fmdA1 THR 481 HG23 -0.02 0.02 0.10 -0.04 1.22 1.27 3fmdA1 GLU 482 H -0.02 0.08 -0.11 -0.55 8.60 8.00 3fmdA1 GLU 482 HA -0.02 0.11 0.49 -0.75 4.29 4.11 3fmdA1 GLU 482 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 3fmdA1 GLU 482 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 3fmdA1 GLU 482 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 3fmdA1 GLU 482 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 3fmdA1 LYS 483 H -0.03 0.12 -0.21 -0.55 8.42 7.74 3fmdA1 LYS 483 HA -0.01 0.09 0.50 -0.75 4.32 4.14 3fmdA1 LYS 483 HB2 -0.03 0.02 0.08 -0.04 1.87 1.89 3fmdA1 LYS 483 HB3 -0.03 0.01 -0.11 -0.04 1.79 1.62 3fmdA1 LYS 483 HG2 -0.02 0.10 -0.02 -0.04 1.46 1.48 3fmdA1 LYS 483 HG3 -0.01 -0.06 -0.08 -0.04 1.46 1.28 3fmdA1 LEU 484 H -0.04 0.58 -0.37 -0.55 8.37 7.99 3fmdA1 LEU 484 HA -0.08 0.02 0.30 -0.75 4.35 3.83 3fmdA1 LEU 484 HB2 -0.07 0.15 -0.12 -0.04 1.64 1.56 3fmdA1 LEU 484 HB3 -0.06 0.06 -0.06 -0.04 1.64 1.53 3fmdA1 LEU 484 HG -0.10 -0.02 -0.19 -0.04 1.64 1.29 3fmdA1 LEU 484 HD13 -0.20 -0.03 -0.05 -0.04 0.93 0.60 3fmdA1 LEU 484 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.67 3fmdA1 GLN 485 H -0.04 0.48 -0.10 -0.55 8.47 8.27 3fmdA1 GLN 485 HA -0.04 0.02 0.47 -0.75 4.36 4.05 3fmdA1 GLN 485 HB2 -0.02 0.05 0.14 -0.04 2.15 2.28 3fmdA1 GLN 485 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 3fmdA1 GLN 485 HG2 -0.03 -0.04 0.04 -0.04 2.40 2.33 3fmdA1 GLN 485 HG3 -0.03 0.02 0.05 -0.04 2.39 2.38 3fmdA1 GLN 485 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.84 3fmdA1 GLN 485 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 3fmdA1 ARG 486 H -0.02 0.25 -0.55 -0.55 8.46 7.58 3fmdA1 ARG 486 HA -0.01 0.13 0.59 -0.75 4.34 4.29 3fmdA1 ARG 486 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 3fmdA1 ARG 486 HB3 -0.01 -0.07 0.10 -0.04 1.80 1.78 3fmdA1 ARG 486 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.54 3fmdA1 ARG 486 HG3 -0.01 0.04 -0.04 -0.04 1.67 1.62 3fmdA1 ARG 486 HD2 -0.00 0.10 -0.04 -0.04 3.22 3.24 3fmdA1 ARG 486 HD3 -0.00 -0.08 0.04 -0.04 3.22 3.14 3fmdA1 CYS 487 H -0.03 0.19 -0.25 -0.55 8.50 7.86 3fmdA1 CYS 487 HA 0.06 0.29 0.60 -0.75 4.58 4.77 3fmdA1 CYS 487 HB2 -0.09 0.13 0.08 -0.04 2.97 3.04 3fmdA1 CYS 487 HB3 -0.06 -0.12 -0.12 -0.04 2.97 2.62 3fmdA1 GLU 488 H 0.14 0.52 0.46 -0.55 8.60 9.17 3fmdA1 GLU 488 HA 0.17 0.10 0.70 -0.75 4.29 4.52 3fmdA1 GLU 488 HB2 0.10 -0.05 0.11 -0.04 2.09 2.20 3fmdA1 GLU 488 HB3 0.13 0.03 0.06 -0.04 1.99 2.16 3fmdA1 GLU 488 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 3fmdA1 GLU 488 HG3 0.04 0.18 -0.25 -0.04 2.34 2.26 3fmdA1 LYS 489 H 0.25 0.18 0.12 -0.55 8.42 8.41 3fmdA1 LYS 489 HA -0.14 0.06 0.65 -0.75 4.32 4.14 3fmdA1 LYS 489 HB2 0.01 -0.05 -0.04 -0.04 1.87 1.75 3fmdA1 LYS 489 HB3 -0.02 0.03 0.12 -0.04 1.79 1.88 3fmdA1 LYS 489 HG2 -0.97 -0.02 -0.21 -0.04 1.46 0.22 3fmdA1 LYS 489 HG3 -0.73 0.11 0.16 -0.04 1.46 0.95 3fmdA1 LYS 489 HD2 -0.52 -0.05 0.02 -0.04 1.69 1.10 3fmdA1 LYS 489 HD3 -0.93 0.00 0.02 -0.04 1.68 0.73 3fmdA1 LYS 489 HE2 -1.71 -0.01 -0.16 -0.04 2.99 1.08 3fmdA1 LYS 489 HE3 -0.63 0.12 -0.01 -0.04 2.99 2.43 3fmdA1 ILE 490 H -0.14 0.53 0.41 -0.55 8.25 8.51 3fmdA1 ILE 490 HA 0.14 0.22 0.98 -0.75 4.18 4.77 3fmdA1 ILE 490 HB 0.13 -0.02 0.09 -0.04 1.89 2.05 3fmdA1 ILE 490 HG12 0.10 -0.04 -0.31 -0.04 1.49 1.20 3fmdA1 ILE 490 HG13 0.06 -0.02 -0.19 -0.04 1.21 1.02 3fmdA1 ILE 490 HG23 0.13 0.04 -0.17 -0.04 0.93 0.88 3fmdA1 ILE 490 HD13 0.25 -0.01 -0.10 -0.04 0.88 0.98 3fmdA1 GLY 491 H -0.21 0.38 0.37 -0.55 8.43 8.43 3fmdA1 GLY 491 HA2 -0.04 0.15 0.53 -0.51 4.01 4.13 3fmdA1 GLY 491 HA3 0.00 0.02 0.38 -0.51 4.01 3.90 3fmdA1 GLU 492 H -0.03 0.30 0.25 -0.55 8.60 8.58 3fmdA1 GLU 492 HA -0.22 0.14 0.74 -0.75 4.29 4.20 3fmdA1 GLU 492 HB2 -0.20 0.10 0.23 -0.04 2.09 2.18 3fmdA1 GLU 492 HB3 -0.31 0.06 -0.13 -0.04 1.99 1.57 3fmdA1 GLU 492 HG2 -0.08 -0.01 -0.04 -0.04 2.34 2.17 3fmdA1 GLU 492 HG3 -0.09 -0.01 -0.21 -0.04 2.34 1.99 3fmdA1 GLY 493 H -0.71 0.75 0.31 -0.55 8.43 8.23 3fmdA1 GLY 493 HA2 -0.17 0.10 0.23 -0.51 4.01 3.66 3fmdA1 GLY 493 HA3 -0.38 0.00 0.50 -0.51 4.01 3.62 3fmdA1 VAL 494 H -0.06 0.16 0.16 -0.55 8.24 7.95 3fmdA1 VAL 494 HA -0.05 0.14 0.45 -0.75 4.13 3.92 3fmdA1 VAL 494 HB 0.04 -0.08 0.14 -0.04 2.12 2.17 3fmdA1 VAL 494 HG13 0.02 0.06 -0.03 -0.04 0.97 0.97 3fmdA1 VAL 494 HG23 -0.00 0.02 0.09 -0.04 0.95 1.02 3fmdA1 PHE 495 H 0.06 -0.02 -0.20 -0.55 8.34 7.62 3fmdA1 PHE 495 HA 0.08 0.07 0.27 -0.75 4.62 4.28 3fmdA1 PHE 495 HB2 0.08 0.02 -0.01 -0.04 3.15 3.19 3fmdA1 PHE 495 HB3 0.05 -0.04 0.03 -0.04 3.06 3.05 3fmdA1 PHE 495 HD2 0.07 0.01 -0.35 -0.04 7.28 6.97 3fmdA1 PHE 495 HE2 0.04 0.06 -0.39 -0.04 7.38 7.05 3fmdA1 PHE 495 HZ 0.00 0.01 -0.43 -0.04 7.32 6.86 3fmdA1 GLY 496 H -0.58 0.45 -0.55 -0.55 8.43 7.20 3fmdA1 GLY 496 HA2 0.09 -0.00 0.42 -0.51 4.01 4.00 3fmdA1 GLY 496 HA3 0.28 0.29 0.73 -0.51 4.01 4.80 3fmdA1 GLU 497 H 0.34 0.51 0.29 -0.55 8.60 9.20 3fmdA1 GLU 497 HA -0.07 0.19 1.02 -0.75 4.29 4.67 3fmdA1 GLU 497 HB2 0.34 -0.03 0.06 -0.04 2.09 2.42 3fmdA1 GLU 497 HB3 -0.26 0.05 0.03 -0.04 1.99 1.78 3fmdA1 GLU 497 HG2 0.23 -0.09 -0.17 -0.04 2.34 2.28 3fmdA1 GLU 497 HG3 0.38 0.00 -0.05 -0.04 2.34 2.64 3fmdA1 VAL 498 H -0.23 0.68 0.35 -0.55 8.24 8.49 3fmdA1 VAL 498 HA 0.10 0.41 0.96 -0.75 4.13 4.85 3fmdA1 VAL 498 HB 0.02 -0.12 0.04 -0.04 2.12 2.02 3fmdA1 VAL 498 HG13 0.12 0.01 -0.21 -0.04 0.97 0.85 3fmdA1 VAL 498 HG23 0.23 -0.01 -0.31 -0.04 0.95 0.82 3fmdA1 PHE 499 H 0.23 0.65 0.33 -0.55 8.34 9.00 3fmdA1 PHE 499 HA 0.08 0.13 0.95 -0.75 4.62 5.02 3fmdA1 PHE 499 HB2 0.07 -0.01 0.01 -0.04 3.15 3.17 3fmdA1 PHE 499 HB3 0.06 0.08 -0.06 -0.04 3.06 3.10 3fmdA1 PHE 499 HD2 0.09 0.04 -0.26 -0.04 7.28 7.11 3fmdA1 PHE 499 HE2 0.23 -0.01 -0.12 -0.04 7.38 7.45 3fmdA1 PHE 499 HZ 0.40 0.00 -0.10 -0.04 7.32 7.59 3fmdA1 GLN 500 H 0.21 0.77 0.40 -0.55 8.47 9.30 3fmdA1 GLN 500 HA 0.16 0.36 1.08 -0.75 4.36 5.20 3fmdA1 GLN 500 HB2 0.13 -0.07 0.10 -0.04 2.15 2.27 3fmdA1 GLN 500 HB3 0.07 -0.01 0.19 -0.04 2.02 2.23 3fmdA1 GLN 500 HG2 -0.07 0.08 -0.02 -0.04 2.40 2.36 3fmdA1 GLN 500 HG3 -0.02 0.03 0.10 -0.04 2.39 2.46 3fmdA1 GLN 500 HE21 -0.22 -0.02 -0.03 -0.04 6.97 6.66 3fmdA1 GLN 500 HE22 -0.17 0.02 -0.07 -0.04 7.69 7.43 3fmdA1 THR 501 H 0.08 0.33 0.22 -0.55 8.28 8.37 3fmdA1 THR 501 HA 0.03 0.28 0.21 -0.75 4.39 4.15 3fmdA1 THR 501 HB 0.03 0.03 -0.03 -0.04 4.32 4.31 3fmdA1 THR 501 HG23 0.04 -0.02 -0.17 -0.04 1.22 1.02 3fmdA1 ILE 502 H 0.00 0.27 0.08 -0.55 8.25 8.05 3fmdA1 ILE 502 HA -0.00 0.36 0.79 -0.75 4.18 4.58 3fmdA1 ILE 502 HB -0.02 0.00 -0.24 -0.04 1.89 1.58 3fmdA1 ILE 502 HG12 0.03 -0.04 -0.19 -0.04 1.49 1.24 3fmdA1 ILE 502 HG13 0.04 0.00 -0.35 -0.04 1.21 0.86 3fmdA1 ILE 502 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 3fmdA1 ILE 502 HD13 0.02 0.02 -0.21 -0.04 0.88 0.66 3fmdA1 ALA 503 H 0.02 0.73 0.16 -0.55 8.40 8.75 3fmdA1 ALA 503 HA 0.00 0.06 0.55 -0.75 4.34 4.20 3fmdA1 ALA 503 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 3fmdA1 ASP 504 H -0.02 0.14 0.05 -0.55 8.40 8.02 3fmdA1 ASP 504 HA -0.16 0.02 0.33 -0.75 4.63 4.06 3fmdA1 ASP 504 HB2 -0.04 0.12 -0.27 -0.04 2.71 2.48 3fmdA1 ASP 504 HB3 -0.09 0.04 0.18 -0.04 2.70 2.79 3fmdA1 HIS 505 H 0.13 0.01 -0.23 -0.55 8.41 7.78 3fmdA1 HIS 505 HA -0.02 -0.02 0.18 -0.75 4.63 4.02 3fmdA1 HIS 505 HB2 -0.01 0.20 -0.15 -0.04 3.26 3.26 3fmdA1 HIS 505 HB3 -0.01 0.00 0.15 -0.04 3.20 3.30 3fmdA1 HIS 505 HD2 -0.01 -0.04 -0.02 -0.04 6.97 6.86 3fmdA1 HIS 505 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.67 3fmdA1 THR 506 H 0.04 0.19 -0.52 -0.55 8.28 7.45 3fmdA1 THR 506 HA 0.02 0.18 0.96 -0.75 4.39 4.80 3fmdA1 THR 506 HB 0.03 0.07 0.07 -0.04 4.32 4.45 3fmdA1 THR 506 HG23 0.05 0.03 0.00 -0.04 1.22 1.26 3fmdA1 PRO 507 HA -0.06 0.36 0.83 -0.51 4.44 5.06 3fmdA1 PRO 507 HB2 -0.58 -0.00 0.05 -0.04 2.28 1.70 3fmdA1 PRO 507 HB3 -0.33 0.02 0.09 -0.04 2.02 1.76 3fmdA1 PRO 507 HG2 -0.30 -0.02 0.09 -0.04 2.03 1.75 3fmdA1 PRO 507 HG3 -0.49 0.03 0.07 -0.04 2.03 1.59 3fmdA1 PRO 507 HD2 -0.02 0.10 0.26 -0.04 3.68 3.98 3fmdA1 PRO 507 HD3 -0.09 0.15 0.17 -0.04 3.65 3.83 3fmdA1 VAL 508 H 0.04 0.55 0.40 -0.55 8.24 8.68 3fmdA1 VAL 508 HA 0.19 0.09 0.74 -0.75 4.13 4.40 3fmdA1 VAL 508 HB 0.11 0.10 -0.01 -0.04 2.12 2.29 3fmdA1 VAL 508 HG13 0.07 0.00 -0.20 -0.04 0.97 0.80 3fmdA1 VAL 508 HG23 0.07 -0.02 -0.22 -0.04 0.95 0.74 3fmdA1 ALA 509 H 0.24 0.79 0.19 -0.55 8.40 9.07 3fmdA1 ALA 509 HA 0.23 0.29 1.05 -0.75 4.34 5.15 3fmdA1 ALA 509 HB3 0.23 -0.02 -0.01 -0.04 1.41 1.57 3fmdA1 ILE 510 H 0.21 0.77 0.33 -0.55 8.25 9.02 3fmdA1 ILE 510 HA 0.14 0.25 1.02 -0.75 4.18 4.84 3fmdA1 ILE 510 HB 0.24 -0.09 0.09 -0.04 1.89 2.10 3fmdA1 ILE 510 HG12 0.14 -0.00 -0.31 -0.04 1.49 1.27 3fmdA1 ILE 510 HG13 0.10 -0.00 -0.20 -0.04 1.21 1.06 3fmdA1 ILE 510 HG23 0.12 -0.00 -0.29 -0.04 0.93 0.71 3fmdA1 ILE 510 HD13 0.06 0.01 -0.19 -0.04 0.88 0.72 3fmdA1 LYS 511 H 0.17 0.70 0.32 -0.55 8.42 9.06 3fmdA1 LYS 511 HA 0.22 0.24 0.87 -0.75 4.32 4.91 3fmdA1 LYS 511 HB2 0.24 -0.02 0.03 -0.04 1.87 2.08 3fmdA1 LYS 511 HB3 0.18 -0.04 0.17 -0.04 1.79 2.05 3fmdA1 LYS 511 HG2 0.03 0.04 -0.28 -0.04 1.46 1.21 3fmdA1 LYS 511 HG3 -0.07 0.01 -0.15 -0.04 1.46 1.20 3fmdA1 LYS 511 HD2 -0.20 -0.02 -0.09 -0.04 1.69 1.33 3fmdA1 LYS 511 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.54 3fmdA1 LYS 511 HE2 -0.56 0.04 -0.15 -0.04 2.99 2.27 3fmdA1 LYS 511 HE3 -2.08 -0.01 -0.17 -0.04 2.99 0.69 3fmdA1 ILE 512 H 0.32 0.64 0.34 -0.55 8.25 9.00 3fmdA1 ILE 512 HA 0.21 0.27 1.06 -0.75 4.18 4.96 3fmdA1 ILE 512 HB 0.38 -0.04 0.13 -0.04 1.89 2.31 3fmdA1 ILE 512 HG12 0.16 0.01 -0.22 -0.04 1.49 1.40 3fmdA1 ILE 512 HG13 0.29 0.03 -0.41 -0.04 1.21 1.08 3fmdA1 ILE 512 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.79 3fmdA1 ILE 512 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.79 3fmdA1 ILE 513 H 0.28 0.66 0.30 -0.55 8.25 8.95 3fmdA1 ILE 513 HA 0.34 0.30 1.01 -0.75 4.18 5.08 3fmdA1 ILE 513 HB 0.17 -0.09 0.19 -0.04 1.89 2.12 3fmdA1 ILE 513 HG12 0.30 0.05 -0.20 -0.04 1.49 1.60 3fmdA1 ILE 513 HG13 0.19 -0.03 -0.39 -0.04 1.21 0.94 3fmdA1 ILE 513 HG23 0.17 0.07 -0.08 -0.04 0.93 1.05 3fmdA1 ILE 513 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.77 3fmdA1 ALA 514 H 0.27 0.21 0.23 -0.55 8.40 8.55 3fmdA1 ALA 514 HA -0.42 0.18 0.73 -0.75 4.34 4.08 3fmdA1 ALA 514 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.47 3fmdA1 ILE 515 H -0.23 0.64 0.27 -0.55 8.25 8.38 3fmdA1 ILE 515 HA 0.03 0.19 0.79 -0.75 4.18 4.43 3fmdA1 ILE 515 HB 0.07 0.00 -0.06 -0.04 1.89 1.86 3fmdA1 ILE 515 HG12 0.02 -0.03 -0.33 -0.04 1.49 1.11 3fmdA1 ILE 515 HG13 -0.00 -0.01 -0.29 -0.04 1.21 0.86 3fmdA1 ILE 515 HG23 0.07 0.00 -0.29 -0.04 0.93 0.67 3fmdA1 ILE 515 HD13 0.21 -0.02 -0.18 -0.04 0.88 0.85 3fmdA1 GLU 516 H 0.04 0.68 0.14 -0.55 8.60 8.91 3fmdA1 GLU 516 HA 0.03 0.01 0.29 -0.75 4.29 3.86 3fmdA1 GLU 516 HB2 -0.01 0.15 -0.21 -0.04 2.09 1.98 3fmdA1 GLU 516 HB3 0.00 0.01 0.16 -0.04 1.99 2.13 3fmdA1 GLU 516 HG2 0.07 -0.03 -0.05 -0.04 2.34 2.29 3fmdA1 GLU 516 HG3 0.03 0.06 -0.03 -0.04 2.34 2.35 3fmdA1 GLY 517 H 0.04 0.05 -0.49 -0.55 8.43 7.48 3fmdA1 GLY 517 HA2 0.04 0.17 0.61 -0.51 4.01 4.32 3fmdA1 GLY 517 HA3 0.09 -0.02 0.26 -0.51 4.01 3.82 3fmdA1 PRO 518 HA 0.04 0.17 0.59 -0.51 4.44 4.74 3fmdA1 PRO 518 HB2 0.04 0.01 0.02 -0.04 2.28 2.31 3fmdA1 PRO 518 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 3fmdA1 PRO 518 HG2 0.06 0.02 0.06 -0.04 2.03 2.13 3fmdA1 PRO 518 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 3fmdA1 PRO 518 HD2 0.10 0.03 0.22 -0.04 3.68 3.99 3fmdA1 PRO 518 HD3 0.05 0.17 0.21 -0.04 3.65 4.05 3fmdA1 ASP 519 H 0.14 0.03 -0.10 -0.55 8.40 7.93 3fmdA1 ASP 519 HA 0.02 0.01 0.24 -0.75 4.63 4.15 3fmdA1 ASP 519 HB2 0.24 -0.06 -0.02 -0.04 2.71 2.83 3fmdA1 ASP 519 HB3 -0.14 0.20 -0.07 -0.04 2.70 2.64 3fmdA1 LEU 520 H -0.05 0.07 0.14 -0.55 8.37 7.99 3fmdA1 LEU 520 HA -0.15 0.16 0.42 -0.75 4.35 4.02 3fmdA1 LEU 520 HB2 -0.15 -0.04 0.08 -0.04 1.64 1.48 3fmdA1 LEU 520 HB3 -0.16 -0.12 -0.18 -0.04 1.64 1.14 3fmdA1 LEU 520 HG -0.21 0.01 -0.01 -0.04 1.64 1.39 3fmdA1 LEU 520 HD13 -0.14 -0.00 -0.06 -0.04 0.93 0.69 3fmdA1 LEU 520 HD23 -0.73 0.02 -0.32 -0.04 0.89 -0.19 3fmdA1 VAL 521 H 0.01 0.91 0.21 -0.55 8.24 8.83 3fmdA1 VAL 521 HA 0.09 0.06 0.78 -0.75 4.13 4.30 3fmdA1 VAL 521 HB 0.18 0.08 0.08 -0.04 2.12 2.41 3fmdA1 VAL 521 HG13 0.25 0.01 -0.09 -0.04 0.97 1.10 3fmdA1 VAL 521 HG23 0.42 0.03 -0.22 -0.04 0.95 1.14 3fmdA1 ASN 522 H 0.04 0.12 0.10 -0.55 8.53 8.25 3fmdA1 ASN 522 HA 0.02 0.02 0.36 -0.75 4.76 4.40 3fmdA1 ASN 522 HB2 0.02 0.23 0.17 -0.04 2.88 3.26 3fmdA1 ASN 522 HB3 0.01 -0.01 0.17 -0.04 2.79 2.92 3fmdA1 ASN 522 HD21 0.07 -0.05 0.01 -0.04 7.03 7.02 3fmdA1 ASN 522 HD22 0.00 0.38 0.05 -0.04 7.74 8.13 3fmdA1 GLY 523 H -0.05 0.03 -0.47 -0.55 8.43 7.40 3fmdA1 GLY 523 HA2 -0.08 -0.01 0.20 -0.51 4.01 3.61 3fmdA1 GLY 523 HA3 -0.04 0.12 0.28 -0.51 4.01 3.85 3fmdA1 SER 524 H -0.04 0.47 -0.42 -0.55 8.46 7.92 3fmdA1 SER 524 HA -0.10 0.13 0.87 -0.75 4.49 4.63 3fmdA1 SER 524 HB2 0.01 0.10 -0.02 -0.04 3.95 4.00 3fmdA1 SER 524 HB3 0.01 0.07 0.03 -0.04 3.93 4.01 3fmdA1 HIS 525 H -0.03 0.09 0.11 -0.55 8.41 8.04 3fmdA1 HIS 525 HA 0.03 0.15 0.70 -0.75 4.63 4.76 3fmdA1 HIS 525 HB2 0.01 -0.06 0.08 -0.04 3.26 3.26 3fmdA1 HIS 525 HB3 0.02 0.12 0.02 -0.04 3.20 3.31 3fmdA1 HIS 525 HD2 0.00 -0.02 0.02 -0.04 6.97 6.92 3fmdA1 HIS 525 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 3fmdA1 GLN 526 H 0.19 0.22 0.07 -0.55 8.47 8.40 3fmdA1 GLN 526 HA 0.12 0.10 0.41 -0.75 4.36 4.24 3fmdA1 GLN 526 HB2 0.10 0.09 -0.01 -0.04 2.15 2.29 3fmdA1 GLN 526 HB3 0.08 -0.00 -0.13 -0.04 2.02 1.93 3fmdA1 GLN 526 HG2 0.17 0.05 -0.10 -0.04 2.40 2.48 3fmdA1 GLN 526 HG3 0.18 0.15 -0.03 -0.04 2.39 2.65 3fmdA1 GLN 526 HE21 0.27 -0.20 -0.13 -0.04 6.97 6.87 3fmdA1 GLN 526 HE22 0.25 0.44 -0.15 -0.04 7.69 8.19 3fmdA1 LYS 527 H 0.08 0.19 0.19 -0.55 8.42 8.33 3fmdA1 LYS 527 HA 0.04 0.07 0.60 -0.75 4.32 4.28 3fmdA1 LYS 527 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 3fmdA1 LYS 527 HB3 0.02 0.04 -0.01 -0.04 1.79 1.80 3fmdA1 LYS 527 HG2 0.01 -0.02 0.00 -0.04 1.46 1.40 3fmdA1 LYS 527 HG3 0.04 0.05 0.02 -0.04 1.46 1.52 3fmdA1 LYS 527 HD2 0.05 -0.00 -0.00 -0.04 1.69 1.70 3fmdA1 LYS 527 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.52 3fmdA1 LYS 527 HE2 -0.02 0.19 -0.06 -0.04 2.99 3.06 3fmdA1 LYS 527 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3fmdA1 THR 528 H 0.02 0.11 0.18 -0.55 8.28 8.04 3fmdA1 THR 528 HA 0.06 0.15 0.76 -0.75 4.39 4.61 3fmdA1 THR 528 HB 0.05 -0.02 0.21 -0.04 4.32 4.51 3fmdA1 THR 528 HG23 0.02 0.06 0.07 -0.04 1.22 1.32 3fmdA1 PHE 529 H 0.18 0.22 0.14 -0.55 8.34 8.33 3fmdA1 PHE 529 HA -0.00 0.13 0.44 -0.75 4.62 4.43 3fmdA1 PHE 529 HB2 -0.01 0.05 0.10 -0.04 3.15 3.25 3fmdA1 PHE 529 HB3 -0.01 0.00 0.10 -0.04 3.06 3.11 3fmdA1 PHE 529 HD2 -0.01 -0.00 -0.09 -0.04 7.28 7.14 3fmdA1 PHE 529 HE2 -0.01 0.03 -0.07 -0.04 7.38 7.29 3fmdA1 PHE 529 HZ -0.02 0.05 -0.06 -0.04 7.32 7.24 3fmdA1 GLU 530 H 0.09 0.07 -0.09 -0.55 8.60 8.13 3fmdA1 GLU 530 HA -0.05 0.11 0.31 -0.75 4.29 3.91 3fmdA1 GLU 531 H -0.03 -0.05 -0.47 -0.55 8.60 7.50 3fmdA1 GLU 531 HA -0.08 0.14 0.37 -0.75 4.29 3.97 3fmdA1 GLU 531 HB2 -0.02 -0.11 0.16 -0.04 2.09 2.09 3fmdA1 GLU 531 HB3 -0.03 0.06 0.03 -0.04 1.99 2.02 3fmdA1 GLU 531 HG2 -0.04 0.08 0.05 -0.04 2.34 2.39 3fmdA1 GLU 531 HG3 -0.03 -0.08 0.01 -0.04 2.34 2.21 3fmdA1 ILE 532 H -0.12 0.39 -0.17 -0.55 8.25 7.80 3fmdA1 ILE 532 HA -0.06 0.08 0.63 -0.75 4.18 4.08 3fmdA1 ILE 532 HB -0.02 0.01 -0.01 -0.04 1.89 1.84 3fmdA1 ILE 532 HG12 0.02 0.02 -0.05 -0.04 1.49 1.43 3fmdA1 ILE 532 HG13 -0.04 -0.08 0.04 -0.04 1.21 1.09 3fmdA1 ILE 532 HG23 -0.17 0.01 -0.07 -0.04 0.93 0.66 3fmdA1 ILE 532 HD13 0.03 0.01 -0.00 -0.04 0.88 0.87 3fmdA1 LEU 533 H -0.29 0.40 -0.22 -0.55 8.37 7.71 3fmdA1 LEU 533 HA -0.33 -0.03 0.31 -0.75 4.35 3.55 3fmdA1 LEU 533 HB2 -0.44 0.12 0.10 -0.04 1.64 1.38 3fmdA1 LEU 533 HB3 -0.18 0.12 0.05 -0.04 1.64 1.59 3fmdA1 LEU 533 HG -0.12 -0.04 -0.09 -0.04 1.64 1.35 3fmdA1 LEU 533 HD13 -0.39 -0.02 -0.02 -0.04 0.93 0.46 3fmdA1 LEU 533 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 3fmdA1 PRO 534 HA -0.05 0.03 0.41 -0.51 4.44 4.32 3fmdA1 PRO 534 HB2 -0.04 0.09 -0.11 -0.04 2.28 2.17 3fmdA1 PRO 534 HB3 -0.04 0.00 -0.05 -0.04 2.02 1.89 3fmdA1 PRO 534 HG2 -0.11 0.12 0.06 -0.04 2.03 2.05 3fmdA1 PRO 534 HG3 -0.10 0.01 0.08 -0.04 2.03 1.98 3fmdA1 PRO 534 HD2 -0.11 0.20 -0.37 -0.04 3.68 3.35 3fmdA1 PRO 534 HD3 -0.13 0.23 0.10 -0.04 3.65 3.81 3fmdA1 GLU 535 H -0.04 0.27 -0.33 -0.55 8.60 7.95 3fmdA1 GLU 535 HA 0.07 0.08 0.22 -0.75 4.29 3.91 3fmdA1 GLU 535 HB2 0.01 0.02 -0.06 -0.04 2.09 2.02 3fmdA1 GLU 535 HB3 -0.00 0.17 0.03 -0.04 1.99 2.16 3fmdA1 GLU 535 HG2 0.09 0.05 -0.32 -0.04 2.34 2.12 3fmdA1 GLU 535 HG3 0.11 -0.17 -0.09 -0.04 2.34 2.14 3fmdA1 ILE 536 H -0.05 0.42 -0.22 -0.55 8.25 7.85 3fmdA1 ILE 536 HA 0.01 0.00 0.43 -0.75 4.18 3.87 3fmdA1 ILE 536 HB -0.09 0.09 0.11 -0.04 1.89 1.95 3fmdA1 ILE 536 HG12 -0.02 -0.05 -0.07 -0.04 1.49 1.31 3fmdA1 ILE 536 HG13 -0.06 0.17 -0.02 -0.04 1.21 1.25 3fmdA1 ILE 536 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.68 3fmdA1 ILE 536 HD13 -0.10 -0.02 -0.14 -0.04 0.88 0.58 3fmdA1 ILE 537 H -0.05 0.75 -0.02 -0.55 8.25 8.38 3fmdA1 ILE 537 HA -0.04 0.00 0.32 -0.75 4.18 3.70 3fmdA1 ILE 537 HB -0.03 0.08 0.10 -0.04 1.89 2.00 3fmdA1 ILE 537 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.37 3fmdA1 ILE 537 HG13 -0.06 0.04 0.01 -0.04 1.21 1.17 3fmdA1 ILE 537 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.67 3fmdA1 ILE 537 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.67 3fmdA1 ILE 538 H -0.03 0.76 -0.19 -0.55 8.25 8.25 3fmdA1 ILE 538 HA -0.14 -0.01 0.24 -0.75 4.18 3.52 3fmdA1 ILE 538 HB 0.00 0.04 0.04 -0.04 1.89 1.93 3fmdA1 ILE 538 HG12 -0.00 -0.06 -0.15 -0.04 1.49 1.24 3fmdA1 ILE 538 HG13 -0.00 0.18 -0.02 -0.04 1.21 1.33 3fmdA1 ILE 538 HG23 -0.30 -0.03 -0.18 -0.04 0.93 0.38 3fmdA1 ILE 538 HD13 0.07 0.00 -0.34 -0.04 0.88 0.57 3fmdA1 SER 539 H 0.04 0.63 -0.20 -0.55 8.46 8.38 3fmdA1 SER 539 HA -0.00 -0.05 0.31 -0.75 4.49 4.00 3fmdA1 SER 539 HB2 0.12 0.00 0.06 -0.04 3.95 4.10 3fmdA1 SER 539 HB3 0.41 0.00 0.01 -0.04 3.93 4.30 3fmdA1 LYS 540 H -0.03 0.51 -0.27 -0.55 8.42 8.07 3fmdA1 LYS 540 HA -0.02 0.01 0.36 -0.75 4.32 3.92 3fmdA1 LYS 540 HB2 -0.05 0.08 0.09 -0.04 1.87 1.95 3fmdA1 LYS 540 HB3 -0.04 -0.05 -0.03 -0.04 1.79 1.63 3fmdA1 LYS 540 HG2 -0.04 -0.04 -0.04 -0.04 1.46 1.30 3fmdA1 LYS 540 HG3 -0.03 0.25 0.03 -0.04 1.46 1.67 3fmdA1 LYS 540 HD2 -0.03 -0.03 -0.11 -0.04 1.69 1.48 3fmdA1 LYS 540 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 3fmdA1 LYS 540 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.85 3fmdA1 LYS 540 HE3 -0.04 -0.04 -0.10 -0.04 2.99 2.78 3fmdA1 GLU 541 H -0.11 0.63 -0.03 -0.55 8.60 8.55 3fmdA1 GLU 541 HA -0.10 0.01 0.43 -0.75 4.29 3.87 3fmdA1 GLU 541 HB2 -0.19 0.08 0.11 -0.04 2.09 2.05 3fmdA1 GLU 541 HB3 -0.16 -0.04 -0.06 -0.04 1.99 1.70 3fmdA1 GLU 541 HG2 -0.07 0.07 0.03 -0.04 2.34 2.32 3fmdA1 GLU 541 HG3 -0.07 -0.03 -0.10 -0.04 2.34 2.09 3fmdA1 LEU 542 H -0.34 0.60 -0.14 -0.55 8.37 7.93 3fmdA1 LEU 542 HA -0.49 -0.00 0.29 -0.75 4.35 3.40 3fmdA1 LEU 542 HB2 -0.58 0.11 0.02 -0.04 1.64 1.15 3fmdA1 LEU 542 HB3 -1.08 -0.09 -0.04 -0.04 1.64 0.39 3fmdA1 LEU 542 HG -0.79 0.13 0.00 -0.04 1.64 0.94 3fmdA1 LEU 542 HD13 -1.55 -0.03 -0.16 -0.04 0.93 -0.85 3fmdA1 LEU 542 HD23 -1.66 -0.02 -0.08 -0.04 0.89 -0.91 3fmdA1 SER 543 H -0.08 0.49 -0.20 -0.55 8.46 8.12 3fmdA1 SER 543 HA 0.06 0.09 0.50 -0.75 4.49 4.39 3fmdA1 SER 543 HB2 0.09 0.11 0.22 -0.04 3.95 4.33 3fmdA1 SER 543 HB3 0.01 0.13 0.19 -0.04 3.93 4.22 3fmdA1 LEU 544 H -0.05 0.59 -0.15 -0.55 8.37 8.21 3fmdA1 LEU 544 HA -0.01 0.01 0.46 -0.75 4.35 4.06 3fmdA1 LEU 544 HB2 -0.05 0.17 0.18 -0.04 1.64 1.89 3fmdA1 LEU 544 HB3 -0.03 -0.10 0.07 -0.04 1.64 1.54 3fmdA1 LEU 544 HG -0.03 0.10 0.08 -0.04 1.64 1.75 3fmdA1 LEU 544 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 3fmdA1 LEU 544 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 3fmdA1 LEU 545 H -0.05 0.34 -0.41 -0.55 8.37 7.71 3fmdA1 LEU 545 HA -0.01 0.00 0.53 -0.75 4.35 4.13 3fmdA1 LEU 545 HB2 0.05 0.27 0.13 -0.04 1.64 2.04 3fmdA1 LEU 545 HB3 0.05 -0.21 0.08 -0.04 1.64 1.53 3fmdA1 LEU 545 HG -0.14 0.17 0.08 -0.04 1.64 1.71 3fmdA1 LEU 545 HD13 -0.15 -0.04 -0.05 -0.04 0.93 0.65 3fmdA1 LEU 545 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 3fmdA1 SER 546 H 0.03 0.49 -0.29 -0.55 8.46 8.15 3fmdA1 SER 546 HA 0.05 -0.05 0.39 -0.75 4.49 4.12 3fmdA1 SER 546 HB2 0.04 -0.10 0.08 -0.04 3.95 3.92 3fmdA1 SER 546 HB3 0.05 0.03 0.19 -0.04 3.93 4.16 3fmdA1 GLY 547 H 0.01 0.52 -0.25 -0.55 8.43 8.16 3fmdA1 GLY 547 HA2 0.01 0.14 0.84 -0.51 4.01 4.48 3fmdA1 GLY 547 HA3 0.00 -0.06 0.35 -0.51 4.01 3.80 3fmdA1 GLU 548 H 0.01 0.27 -0.13 -0.55 8.60 8.20 3fmdA1 GLU 548 HA 0.00 0.10 0.66 -0.75 4.29 4.31 3fmdA1 GLU 548 HB2 0.01 0.26 0.19 -0.04 2.09 2.51 3fmdA1 GLU 548 HB3 0.01 -0.30 0.12 -0.04 1.99 1.78 3fmdA1 GLU 548 HG2 -0.01 0.15 -0.08 -0.04 2.34 2.36 3fmdA1 GLU 548 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.31 3fmdA1 VAL 549 H 0.01 -0.02 0.11 -0.55 8.24 7.78 3fmdA1 VAL 549 HA 0.01 0.32 0.90 -0.75 4.13 4.61 3fmdA1 VAL 549 HB 0.01 -0.09 0.08 -0.04 2.12 2.08 3fmdA1 VAL 549 HG13 0.00 0.01 -0.13 -0.04 0.97 0.80 3fmdA1 VAL 549 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 3fmdA1 CYS 550 H 0.01 0.04 0.11 -0.55 8.50 8.12 3fmdA1 CYS 550 HA 0.02 0.13 0.40 -0.75 4.58 4.37 3fmdA1 CYS 550 HB2 0.02 0.01 0.09 -0.04 2.97 3.05 3fmdA1 CYS 550 HB3 0.03 -0.04 -0.06 -0.04 2.97 2.85 3fmdA1 ASN 551 H 0.03 0.08 -0.15 -0.55 8.53 7.94 3fmdA1 ASN 551 HA 0.07 0.36 0.83 -0.75 4.76 5.27 3fmdA1 ASN 551 HB2 0.03 -0.04 0.15 -0.04 2.88 2.98 3fmdA1 ASN 551 HB3 0.05 0.12 0.16 -0.04 2.79 3.08 3fmdA1 ASN 551 HD21 0.04 0.02 -0.08 -0.04 7.03 6.97 3fmdA1 ASN 551 HD22 0.03 0.04 -0.10 -0.04 7.74 7.66 3fmdA1 ARG 552 H 0.09 0.52 0.12 -0.55 8.46 8.64 3fmdA1 ARG 552 HA 0.05 0.39 0.92 -0.75 4.34 4.94 3fmdA1 ARG 552 HB2 0.03 0.00 -0.43 -0.04 1.90 1.46 3fmdA1 ARG 552 HB3 0.05 0.00 -0.07 -0.04 1.80 1.75 3fmdA1 ARG 552 HG2 0.05 -0.07 -0.11 -0.04 1.67 1.50 3fmdA1 ARG 552 HG3 0.03 0.12 -0.10 -0.04 1.67 1.68 3fmdA1 ARG 552 HD2 0.01 0.00 -0.08 -0.04 3.22 3.10 3fmdA1 ARG 552 HD3 0.02 -0.14 -0.17 -0.04 3.22 2.89 3fmdA1 THR 553 H 0.08 0.54 -0.01 -0.55 8.28 8.34 3fmdA1 THR 553 HA 0.10 0.15 0.48 -0.75 4.39 4.36 3fmdA1 THR 553 HB 0.11 0.14 -0.00 -0.04 4.32 4.52 3fmdA1 THR 553 HG23 0.18 -0.01 -0.12 -0.04 1.22 1.24 3fmdA1 GLU 554 H 0.06 0.23 0.15 -0.55 8.60 8.50 3fmdA1 GLU 554 HA 0.07 0.25 0.91 -0.75 4.29 4.77 3fmdA1 GLU 554 HB2 0.04 -0.01 0.13 -0.04 2.09 2.20 3fmdA1 GLU 554 HB3 0.04 0.03 0.21 -0.04 1.99 2.23 3fmdA1 GLU 554 HG2 0.04 0.06 0.07 -0.04 2.34 2.47 3fmdA1 GLU 554 HG3 0.05 -0.03 -0.05 -0.04 2.34 2.27 3fmdA1 GLY 555 H -0.00 0.02 -0.25 -0.55 8.43 7.65 3fmdA1 GLY 555 HA2 -0.11 0.27 0.24 -0.51 4.01 3.89 3fmdA1 GLY 555 HA3 -0.25 -0.06 0.27 -0.51 4.01 3.46 3fmdA1 PHE 556 H 0.15 0.12 -0.37 -0.55 8.34 7.68 3fmdA1 PHE 556 HA 0.05 0.06 0.90 -0.75 4.62 4.87 3fmdA1 PHE 556 HB2 -0.03 0.17 -0.18 -0.04 3.15 3.07 3fmdA1 PHE 556 HB3 0.07 0.01 -0.06 -0.04 3.06 3.05 3fmdA1 PHE 556 HD2 0.04 0.06 -0.10 -0.04 7.28 7.24 3fmdA1 PHE 556 HE2 -0.04 0.00 -0.11 -0.04 7.38 7.19 3fmdA1 PHE 556 HZ -0.12 -0.04 -0.27 -0.04 7.32 6.86 3fmdA1 ILE 557 H 0.24 0.42 0.16 -0.55 8.25 8.51 3fmdA1 ILE 557 HA 0.05 0.03 0.20 -0.75 4.18 3.71 3fmdA1 ILE 557 HB -0.11 0.01 -0.08 -0.04 1.89 1.66 3fmdA1 ILE 557 HG12 -0.30 -0.10 -0.07 -0.04 1.49 0.97 3fmdA1 ILE 557 HG13 0.11 0.13 -0.03 -0.04 1.21 1.37 3fmdA1 ILE 557 HG23 -0.11 -0.03 -0.03 -0.04 0.93 0.72 3fmdA1 ILE 557 HD13 -0.09 0.04 -0.12 -0.04 0.88 0.67 3fmdA1 GLY 558 H 0.11 0.12 0.15 -0.55 8.43 8.26 3fmdA1 GLY 558 HA2 0.12 0.11 0.63 -0.51 4.01 4.36 3fmdA1 GLY 558 HA3 0.11 0.00 0.35 -0.51 4.01 3.97 3fmdA1 LEU 559 H 0.11 0.22 0.15 -0.55 8.37 8.30 3fmdA1 LEU 559 HA -0.01 0.12 0.89 -0.75 4.35 4.60 3fmdA1 LEU 559 HB2 0.11 0.03 -0.06 -0.04 1.64 1.69 3fmdA1 LEU 559 HB3 0.02 0.02 0.10 -0.04 1.64 1.73 3fmdA1 LEU 559 HG -0.10 -0.02 -0.35 -0.04 1.64 1.12 3fmdA1 LEU 559 HD13 -0.47 0.05 -0.10 -0.04 0.93 0.38 3fmdA1 LEU 559 HD23 -0.05 -0.03 -0.19 -0.04 0.89 0.58 3fmdA1 ASN 560 H -0.01 0.32 0.23 -0.55 8.53 8.52 3fmdA1 ASN 560 HA 0.01 0.05 0.50 -0.75 4.76 4.56 3fmdA1 ASN 560 HB2 -0.00 0.05 -0.00 -0.04 2.88 2.88 3fmdA1 ASN 560 HB3 0.01 -0.02 -0.07 -0.04 2.79 2.67 3fmdA1 ASN 560 HD21 0.06 0.00 -0.11 -0.04 7.03 6.94 3fmdA1 ASN 560 HD22 0.04 -0.01 -0.16 -0.04 7.74 7.57 3fmdA1 SER 561 H -0.10 0.42 0.15 -0.55 8.46 8.38 3fmdA1 SER 561 HA -0.10 0.13 0.38 -0.75 4.49 4.16 3fmdA1 SER 561 HB2 -0.12 -0.01 0.09 -0.04 3.95 3.86 3fmdA1 SER 561 HB3 0.00 0.16 -0.14 -0.04 3.93 3.91 3fmdA1 VAL 562 H -0.28 0.32 0.15 -0.55 8.24 7.88 3fmdA1 VAL 562 HA -0.09 0.29 0.75 -0.75 4.13 4.33 3fmdA1 VAL 562 HB -0.13 0.05 0.01 -0.04 2.12 2.01 3fmdA1 VAL 562 HG13 -0.10 -0.00 -0.08 -0.04 0.97 0.75 3fmdA1 VAL 562 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.74 3fmdA1 HIS 563 H 0.05 0.61 0.32 -0.55 8.41 8.84 3fmdA1 HIS 563 HA 0.01 0.20 0.82 -0.75 4.63 4.90 3fmdA1 HIS 563 HB2 -0.01 -0.06 -0.10 -0.04 3.26 3.05 3fmdA1 HIS 563 HB3 0.00 0.06 -0.10 -0.04 3.20 3.12 3fmdA1 HIS 563 HD2 0.09 0.04 -0.02 -0.04 6.97 7.03 3fmdA1 HIS 563 HE1 -0.03 0.01 -0.15 -0.04 7.75 7.53 3fmdA1 CYS 564 H 0.07 0.25 0.13 -0.55 8.50 8.39 3fmdA1 CYS 564 HA 0.06 0.29 1.06 -0.75 4.58 5.24 3fmdA1 CYS 564 HB2 0.04 -0.02 0.05 -0.04 2.97 3.00 3fmdA1 CYS 564 HB3 -0.03 0.01 0.11 -0.04 2.97 3.02 3fmdA1 VAL 565 H -0.01 0.64 0.26 -0.55 8.24 8.58 3fmdA1 VAL 565 HA -0.15 0.32 0.84 -0.75 4.13 4.38 3fmdA1 VAL 565 HB -0.36 -0.06 -0.09 -0.04 2.12 1.57 3fmdA1 VAL 565 HG13 -1.24 -0.00 -0.36 -0.04 0.97 -0.68 3fmdA1 VAL 565 HG23 -0.22 -0.00 -0.34 -0.04 0.95 0.34 3fmdA1 GLN 566 H -0.12 0.66 0.20 -0.55 8.47 8.66 3fmdA1 GLN 566 HA 0.02 0.43 1.01 -0.75 4.36 5.07 3fmdA1 GLN 566 HB2 -0.04 -0.07 -0.10 -0.04 2.15 1.91 3fmdA1 GLN 566 HB3 -0.03 -0.03 -0.02 -0.04 2.02 1.90 3fmdA1 GLN 566 HG2 0.02 0.08 -0.22 -0.04 2.40 2.25 3fmdA1 GLN 566 HG3 0.01 0.13 -0.34 -0.04 2.39 2.15 3fmdA1 GLN 566 HE21 -0.02 -0.09 0.00 -0.04 6.97 6.83 3fmdA1 GLN 566 HE22 -0.01 0.32 -0.02 -0.04 7.69 7.94 3fmdA1 GLY 567 H 0.21 0.67 0.11 -0.55 8.43 8.87 3fmdA1 GLY 567 HA2 0.13 0.12 0.21 -0.51 4.01 3.96 3fmdA1 GLY 567 HA3 0.19 0.03 0.74 -0.51 4.01 4.46 3fmdA1 SER 568 H 0.15 0.03 0.03 -0.55 8.46 8.13 3fmdA1 SER 568 HA 0.29 0.13 0.52 -0.75 4.49 4.68 3fmdA1 SER 568 HB2 0.12 0.08 0.02 -0.04 3.95 4.13 3fmdA1 SER 568 HB3 0.13 -0.07 -0.19 -0.04 3.93 3.76 3fmdA1 TYR 569 H 0.26 0.09 0.06 -0.55 8.29 8.15 3fmdA1 TYR 569 HA -0.64 0.09 0.27 -0.75 4.56 3.52 3fmdA1 TYR 569 HB2 0.05 -0.02 0.17 -0.04 3.06 3.22 3fmdA1 TYR 569 HB3 -0.15 -0.01 -0.02 -0.04 2.98 2.76 3fmdA1 TYR 569 HD2 -0.22 -0.03 -0.10 -0.04 7.15 6.76 3fmdA1 TYR 569 HE2 0.01 -0.02 -0.11 -0.04 6.85 6.69 3fmdA1 PRO 570 HA -0.21 0.18 0.43 -0.51 4.44 4.33 3fmdA1 PRO 570 HB2 -0.43 -0.14 0.10 -0.04 2.28 1.77 3fmdA1 PRO 570 HB3 -0.28 0.04 0.06 -0.04 2.02 1.81 3fmdA1 PRO 570 HG2 -0.92 0.05 0.02 -0.04 2.03 1.13 3fmdA1 PRO 570 HG3 -0.60 0.06 0.04 -0.04 2.03 1.48 3fmdA1 PRO 570 HD2 -1.65 0.06 0.14 -0.04 3.68 2.19 3fmdA1 PRO 570 HD3 -2.08 0.26 0.15 -0.04 3.65 1.95 3fmdA1 PRO 571 HA -0.02 0.08 0.48 -0.51 4.44 4.47 3fmdA1 PRO 571 HB2 -0.03 -0.01 0.11 -0.04 2.28 2.30 3fmdA1 PRO 571 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 3fmdA1 PRO 571 HG2 -0.02 0.04 0.09 -0.04 2.03 2.09 3fmdA1 PRO 571 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 3fmdA1 PRO 571 HD2 -0.07 0.05 0.21 -0.04 3.68 3.83 3fmdA1 PRO 571 HD3 -0.06 0.35 0.20 -0.04 3.65 4.09 3fmdA1 LEU 572 H -0.09 0.12 -0.21 -0.55 8.37 7.65 3fmdA1 LEU 572 HA -0.03 0.09 0.42 -0.75 4.35 4.08 3fmdA1 LEU 572 HB2 -0.11 -0.06 -0.00 -0.04 1.64 1.43 3fmdA1 LEU 572 HB3 -0.08 0.20 -0.06 -0.04 1.64 1.66 3fmdA1 LEU 572 HG -0.04 -0.07 -0.01 -0.04 1.64 1.47 3fmdA1 LEU 572 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 3fmdA1 LEU 572 HD23 -0.02 0.03 0.01 -0.04 0.89 0.86 3fmdA1 LEU 573 H -0.18 0.16 -0.31 -0.55 8.37 7.49 3fmdA1 LEU 573 HA -0.27 0.12 0.58 -0.75 4.35 4.03 3fmdA1 LEU 573 HB2 -0.29 0.13 0.07 -0.04 1.64 1.52 3fmdA1 LEU 573 HB3 -0.28 -0.02 -0.05 -0.04 1.64 1.25 3fmdA1 LEU 573 HG -0.48 -0.05 -0.02 -0.04 1.64 1.04 3fmdA1 LEU 573 HD13 -0.78 0.00 -0.06 -0.04 0.93 0.05 3fmdA1 LEU 573 HD23 -0.97 0.02 -0.09 -0.04 0.89 -0.19 3fmdA1 LEU 574 H 0.06 0.49 -0.08 -0.55 8.37 8.29 3fmdA1 LEU 574 HA 0.15 -0.00 0.51 -0.75 4.35 4.25 3fmdA1 LEU 574 HB2 0.03 0.17 0.13 -0.04 1.64 1.93 3fmdA1 LEU 574 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.55 3fmdA1 LEU 574 HG 0.04 0.09 -0.16 -0.04 1.64 1.57 3fmdA1 LEU 574 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 3fmdA1 LEU 574 HD23 -0.27 0.01 -0.22 -0.04 0.89 0.37 3fmdA1 LYS 575 H 0.07 0.44 -0.31 -0.55 8.42 8.06 3fmdA1 LYS 575 HA 0.12 0.00 0.32 -0.75 4.32 4.02 3fmdA1 LYS 575 HB2 0.04 0.01 0.12 -0.04 1.87 1.99 3fmdA1 LYS 575 HB3 0.05 0.23 0.17 -0.04 1.79 2.20 3fmdA1 LYS 575 HG2 0.07 -0.01 -0.12 -0.04 1.46 1.36 3fmdA1 LYS 575 HG3 0.06 -0.05 0.04 -0.04 1.46 1.47 3fmdA1 LYS 575 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 3fmdA1 LYS 575 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 3fmdA1 LYS 575 HE2 0.01 0.11 0.03 -0.04 2.99 3.09 3fmdA1 LYS 575 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3fmdA1 ALA 576 H 0.14 0.37 -0.17 -0.55 8.40 8.19 3fmdA1 ALA 576 HA 0.19 0.06 0.43 -0.75 4.34 4.26 3fmdA1 ALA 576 HB3 0.25 0.02 0.07 -0.04 1.41 1.71 3fmdA1 TRP 577 H 0.49 0.61 -0.20 -0.55 7.97 8.33 3fmdA1 TRP 577 HA 0.15 -0.01 0.51 -0.75 4.62 4.52 3fmdA1 TRP 577 HB2 0.26 0.12 0.11 -0.04 3.23 3.68 3fmdA1 TRP 577 HB3 0.11 0.06 0.15 -0.04 3.23 3.51 3fmdA1 TRP 577 HD1 0.05 -0.01 -0.02 -0.04 7.22 7.20 3fmdA1 TRP 577 HE1 -0.06 0.00 -0.08 -0.04 10.20 10.02 3fmdA1 TRP 577 HE3 0.06 0.12 -0.51 -0.04 7.59 7.22 3fmdA1 TRP 577 HZ2 0.00 0.05 -0.48 -0.04 7.44 6.97 3fmdA1 TRP 577 HZ3 0.04 0.02 -0.06 -0.04 7.13 7.09 3fmdA1 TRP 577 HH2 0.02 0.09 -0.08 -0.04 7.19 7.17 3fmdA1 ASP 578 H 0.47 0.76 -0.08 -0.55 8.40 9.01 3fmdA1 ASP 578 HA 0.40 -0.03 0.52 -0.75 4.63 4.76 3fmdA1 ASP 578 HB2 0.23 0.18 0.18 -0.04 2.71 3.26 3fmdA1 ASP 578 HB3 0.19 -0.05 0.00 -0.04 2.70 2.80 3fmdA1 HIS 579 H 0.27 0.56 -0.08 -0.55 8.41 8.62 3fmdA1 HIS 579 HA 0.05 0.01 0.43 -0.75 4.63 4.36 3fmdA1 HIS 579 HB2 0.08 0.04 0.14 -0.04 3.26 3.48 3fmdA1 HIS 579 HB3 0.10 0.09 0.16 -0.04 3.20 3.51 3fmdA1 HIS 579 HD2 0.02 -0.02 0.03 -0.04 6.97 6.96 3fmdA1 HIS 579 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 3fmdA1 TYR 580 H 0.19 0.48 -0.20 -0.55 8.29 8.21 3fmdA1 TYR 580 HA -0.14 0.03 0.58 -0.75 4.56 4.27 3fmdA1 TYR 580 HB2 -0.08 0.05 0.18 -0.04 3.06 3.17 3fmdA1 TYR 580 HB3 -0.37 0.11 0.17 -0.04 2.98 2.85 3fmdA1 TYR 580 HD2 -0.26 0.09 -0.21 -0.04 7.15 6.73 3fmdA1 TYR 580 HE2 -0.14 0.07 -0.12 -0.04 6.85 6.62 3fmdA1 ASN 581 H -0.23 0.63 -0.02 -0.55 8.53 8.36 3fmdA1 ASN 581 HA -0.22 -0.11 0.29 -0.75 4.76 3.96 3fmdA1 ASN 581 HB2 -0.68 0.08 0.13 -0.04 2.88 2.36 3fmdA1 ASN 581 HB3 -0.05 0.13 0.12 -0.04 2.79 2.95 3fmdA1 ASN 581 HD21 0.14 -0.02 -0.01 -0.04 7.03 7.09 3fmdA1 ASN 581 HD22 0.19 0.01 -0.02 -0.04 7.74 7.88 3fmdA1 SER 582 H -0.10 0.52 -0.31 -0.55 8.46 8.02 3fmdA1 SER 582 HA -0.07 0.01 0.39 -0.75 4.49 4.07 3fmdA1 SER 582 HB2 -0.14 0.12 0.10 -0.04 3.95 4.00 3fmdA1 SER 582 HB3 -0.07 -0.06 0.04 -0.04 3.93 3.79 3fmdA1 THR 583 H -0.28 0.28 -0.25 -0.55 8.28 7.48 3fmdA1 THR 583 HA -0.18 0.10 0.65 -0.75 4.39 4.20 3fmdA1 THR 583 HB -0.22 -0.06 0.05 -0.04 4.32 4.05 3fmdA1 THR 583 HG23 -0.46 -0.00 -0.00 -0.04 1.22 0.71 3fmdA1 LYS 584 H -0.43 0.63 0.26 -0.55 8.42 8.31 3fmdA1 LYS 584 HA -0.26 0.10 0.78 -0.75 4.32 4.20 3fmdA1 LYS 584 HB2 -1.26 0.03 0.10 -0.04 1.87 0.70 3fmdA1 LYS 584 HB3 -0.53 -0.03 0.06 -0.04 1.79 1.24 3fmdA1 LYS 584 HG2 -0.28 -0.03 0.02 -0.04 1.46 1.13 3fmdA1 LYS 584 HG3 -0.35 -0.06 -0.12 -0.04 1.46 0.89 3fmdA1 LYS 584 HD2 -0.93 0.01 0.03 -0.04 1.69 0.75 3fmdA1 LYS 584 HD3 -0.33 -0.03 0.01 -0.04 1.68 1.29 3fmdA1 LYS 584 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 3fmdA1 LYS 584 HE3 -0.12 -0.02 0.00 -0.04 2.99 2.81 3fmdA1 GLY 585 H -0.26 0.24 -0.02 -0.55 8.43 7.84 3fmdA1 GLY 585 HA2 -0.12 0.10 0.47 -0.51 4.01 3.95 3fmdA1 GLY 585 HA3 -0.11 0.12 0.79 -0.51 4.01 4.30 3fmdA1 SER 586 H -0.08 0.24 0.17 -0.55 8.46 8.25 3fmdA1 SER 586 HA 0.00 0.15 0.70 -0.75 4.49 4.59 3fmdA1 SER 586 HB2 -0.37 0.07 -0.10 -0.04 3.95 3.51 3fmdA1 SER 586 HB3 -0.28 0.06 0.04 -0.04 3.93 3.71 3fmdA1 ALA 587 H 0.01 0.15 0.08 -0.55 8.40 8.09 3fmdA1 ALA 587 HA 0.03 0.19 0.72 -0.75 4.34 4.52 3fmdA1 ALA 587 HB3 0.01 0.00 0.05 -0.04 1.41 1.42 3fmdA1 ASN 588 H 0.11 -0.00 -0.22 -0.55 8.53 7.87 3fmdA1 ASN 588 HA 0.11 0.10 0.41 -0.75 4.76 4.63 3fmdA1 ASN 588 HB2 0.33 -0.04 0.01 -0.04 2.88 3.13 3fmdA1 ASN 588 HB3 0.31 0.15 -0.02 -0.04 2.79 3.19 3fmdA1 ASN 588 HD21 -0.15 0.26 0.22 -0.04 7.03 7.31 3fmdA1 ASN 588 HD22 0.09 -0.02 0.03 -0.04 7.74 7.80 3fmdA1 ASP 589 H 0.11 0.01 0.17 -0.55 8.40 8.14 3fmdA1 ASP 589 HA 0.08 0.10 0.60 -0.75 4.63 4.65 3fmdA1 ASP 589 HB2 0.11 -0.07 0.05 -0.04 2.71 2.76 3fmdA1 ASP 589 HB3 0.01 0.11 -0.02 -0.04 2.70 2.76 3fmdA1 ARG 590 H -0.14 0.12 0.13 -0.55 8.46 8.02 3fmdA1 ARG 590 HA -2.15 0.13 0.40 -0.75 4.34 1.96 3fmdA1 ARG 590 HB2 -0.49 0.06 0.11 -0.04 1.90 1.53 3fmdA1 ARG 590 HB3 -0.29 -0.05 0.14 -0.04 1.80 1.56 3fmdA1 ARG 590 HG2 -0.46 -0.06 -0.19 -0.04 1.67 0.91 3fmdA1 ARG 590 HG3 -0.96 0.04 -0.01 -0.04 1.67 0.69 3fmdA1 ARG 590 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.16 3fmdA1 ARG 590 HD3 -0.12 -0.02 -0.03 -0.04 3.22 3.01 3fmdA1 PRO 591 HA -0.71 0.07 0.49 -0.51 4.44 3.77 3fmdA1 PRO 591 HB2 -0.88 -0.02 0.19 -0.04 2.28 1.53 3fmdA1 PRO 591 HB3 -0.37 0.08 0.08 -0.04 2.02 1.77 3fmdA1 PRO 591 HG2 -1.04 -0.01 0.02 -0.04 2.03 0.97 3fmdA1 PRO 591 HG3 -0.77 0.06 0.04 -0.04 2.03 1.31 3fmdA1 PRO 591 HD2 -1.28 0.07 0.06 -0.04 3.68 2.49 3fmdA1 PRO 591 HD3 -1.99 0.20 0.19 -0.04 3.65 2.01 3fmdA1 ASP 592 H -0.31 0.45 0.01 -0.55 8.40 8.00 3fmdA1 ASP 592 HA -0.17 0.21 0.74 -0.75 4.63 4.65 3fmdA1 ASP 592 HB2 -0.09 0.03 0.08 -0.04 2.71 2.69 3fmdA1 ASP 592 HB3 -0.20 -0.02 -0.20 -0.04 2.70 2.23 3fmdA1 PHE 593 H -1.17 0.08 -0.06 -0.55 8.34 6.64 3fmdA1 PHE 593 HA -0.11 0.23 0.57 -0.75 4.62 4.55 3fmdA1 PHE 593 HB2 -0.19 0.02 0.12 -0.04 3.15 3.06 3fmdA1 PHE 593 HB3 -0.20 0.02 -0.01 -0.04 3.06 2.83 3fmdA1 PHE 593 HD2 -0.37 0.01 -0.07 -0.04 7.28 6.81 3fmdA1 PHE 593 HE2 -0.44 0.04 -0.12 -0.04 7.38 6.82 3fmdA1 PHE 593 HZ -0.30 -0.01 -0.01 -0.04 7.32 6.96 3fmdA1 PHE 594 H -0.36 0.04 -0.19 -0.55 8.34 7.28 3fmdA1 PHE 594 HA 0.03 0.05 0.56 -0.75 4.62 4.51 3fmdA1 PHE 594 HB2 0.06 -0.12 0.10 -0.04 3.15 3.14 3fmdA1 PHE 594 HB3 0.14 0.18 0.05 -0.04 3.06 3.39 3fmdA1 PHE 594 HD2 -0.10 0.05 -0.01 -0.04 7.28 7.18 3fmdA1 PHE 594 HE2 -0.13 0.02 -0.02 -0.04 7.38 7.21 3fmdA1 PHE 594 HZ 0.07 0.03 -0.01 -0.04 7.32 7.36 3fmdA1 LYS 595 H 0.22 0.09 0.19 -0.55 8.42 8.36 3fmdA1 LYS 595 HA 0.11 0.22 0.69 -0.75 4.32 4.59 3fmdA1 LYS 595 HB2 0.10 -0.02 0.10 -0.04 1.87 2.01 3fmdA1 LYS 595 HB3 0.08 -0.09 0.15 -0.04 1.79 1.89 3fmdA1 LYS 595 HG2 0.09 0.04 0.06 -0.04 1.46 1.61 3fmdA1 LYS 595 HG3 0.06 0.02 0.04 -0.04 1.46 1.54 3fmdA1 LYS 595 HD2 0.07 0.00 -0.02 -0.04 1.69 1.70 3fmdA1 LYS 595 HD3 0.08 0.13 -0.22 -0.04 1.68 1.64 3fmdA1 LYS 595 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 3fmdA1 LYS 595 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 3fmdA1 ASP 596 H 0.07 0.19 0.13 -0.55 8.40 8.25 3fmdA1 ASP 596 HA 0.11 0.00 0.22 -0.75 4.63 4.21 3fmdA1 ASP 596 HB2 0.06 0.04 0.14 -0.04 2.71 2.91 3fmdA1 ASP 596 HB3 0.06 0.02 0.11 -0.04 2.70 2.85 3fmdA1 ASP 597 H 0.07 -0.02 -0.45 -0.55 8.40 7.45 3fmdA1 ASP 597 HA 0.03 0.24 0.76 -0.75 4.63 4.91 3fmdA1 ASP 597 HB2 0.01 0.04 0.10 -0.04 2.71 2.82 3fmdA1 ASP 597 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.66 3fmdA1 GLN 598 H 0.09 0.39 -0.34 -0.55 8.47 8.06 3fmdA1 GLN 598 HA -0.04 -0.03 0.33 -0.75 4.36 3.87 3fmdA1 GLN 598 HB2 0.13 -0.21 0.13 -0.04 2.15 2.16 3fmdA1 GLN 598 HB3 0.12 0.31 0.08 -0.04 2.02 2.49 3fmdA1 GLN 598 HG2 -0.92 -0.10 -0.02 -0.04 2.40 1.32 3fmdA1 GLN 598 HG3 -1.14 0.19 -0.28 -0.04 2.39 1.11 3fmdA1 GLN 598 HE21 -0.11 -0.14 0.05 -0.04 6.97 6.73 3fmdA1 GLN 598 HE22 -0.67 0.50 0.28 -0.04 7.69 7.76 3fmdA1 LEU 599 H -0.18 0.13 0.28 -0.55 8.37 8.06 3fmdA1 LEU 599 HA -0.07 0.37 1.02 -0.75 4.35 4.91 3fmdA1 LEU 599 HB2 -0.09 0.04 0.10 -0.04 1.64 1.64 3fmdA1 LEU 599 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.54 3fmdA1 LEU 599 HG -0.05 0.08 0.02 -0.04 1.64 1.64 3fmdA1 LEU 599 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.78 3fmdA1 LEU 599 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.75 3fmdA1 PHE 600 H 0.04 0.63 0.41 -0.55 8.34 8.87 3fmdA1 PHE 600 HA -0.00 0.16 0.84 -0.75 4.62 4.86 3fmdA1 PHE 600 HB2 -0.21 -0.07 -0.08 -0.04 3.15 2.76 3fmdA1 PHE 600 HB3 0.00 0.01 -0.12 -0.04 3.06 2.91 3fmdA1 PHE 600 HD2 -0.05 0.02 -0.41 -0.04 7.28 6.80 3fmdA1 PHE 600 HE2 -0.15 0.19 -0.12 -0.04 7.38 7.26 3fmdA1 PHE 600 HZ -1.00 -0.10 -0.09 -0.04 7.32 6.09 3fmdA1 ILE 601 H 0.19 0.73 0.34 -0.55 8.25 8.95 3fmdA1 ILE 601 HA 0.11 0.26 1.05 -0.75 4.18 4.84 3fmdA1 ILE 601 HB 0.10 -0.02 0.13 -0.04 1.89 2.06 3fmdA1 ILE 601 HG12 0.13 -0.03 -0.13 -0.04 1.49 1.41 3fmdA1 ILE 601 HG13 0.07 -0.03 -0.07 -0.04 1.21 1.14 3fmdA1 ILE 601 HG23 0.05 0.00 -0.19 -0.04 0.93 0.75 3fmdA1 ILE 601 HD13 0.24 0.03 -0.02 -0.04 0.88 1.09 3fmdA1 VAL 602 H 0.07 0.72 0.25 -0.55 8.24 8.73 3fmdA1 VAL 602 HA 0.10 0.35 1.03 -0.75 4.13 4.85 3fmdA1 VAL 602 HB 0.06 -0.04 0.03 -0.04 2.12 2.12 3fmdA1 VAL 602 HG13 0.06 -0.00 -0.30 -0.04 0.97 0.69 3fmdA1 VAL 602 HG23 -0.05 -0.02 -0.26 -0.04 0.95 0.59 3fmdA1 LEU 603 H 0.04 0.68 0.25 -0.55 8.37 8.80 3fmdA1 LEU 603 HA -0.17 0.24 0.93 -0.75 4.35 4.60 3fmdA1 LEU 603 HB2 -0.05 -0.06 0.18 -0.04 1.64 1.67 3fmdA1 LEU 603 HB3 -0.67 0.05 0.00 -0.04 1.64 0.98 3fmdA1 LEU 603 HG -0.03 -0.05 -0.29 -0.04 1.64 1.22 3fmdA1 LEU 603 HD13 0.07 0.00 -0.12 -0.04 0.93 0.84 3fmdA1 LEU 603 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.72 3fmdA1 GLU 604 H -0.13 0.49 0.15 -0.55 8.60 8.56 3fmdA1 GLU 604 HA -0.01 0.20 1.03 -0.75 4.29 4.75 3fmdA1 GLU 604 HB2 0.02 0.00 -0.03 -0.04 2.09 2.04 3fmdA1 GLU 604 HB3 -0.02 -0.07 0.12 -0.04 1.99 1.98 3fmdA1 GLU 604 HG2 0.03 -0.05 -0.40 -0.04 2.34 1.88 3fmdA1 GLU 604 HG3 0.06 0.03 -0.14 -0.04 2.34 2.25 3fmdA1 PHE 605 H 0.14 0.81 0.35 -0.55 8.34 9.10 3fmdA1 PHE 605 HA 0.05 0.11 1.14 -0.75 4.62 5.16 3fmdA1 PHE 605 HB2 0.04 -0.08 0.08 -0.04 3.15 3.15 3fmdA1 PHE 605 HB3 0.03 0.19 0.05 -0.04 3.06 3.30 3fmdA1 PHE 605 HD2 0.03 0.13 -0.18 -0.04 7.28 7.22 3fmdA1 PHE 605 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.26 3fmdA1 PHE 605 HZ -0.01 -0.06 -0.07 -0.04 7.32 7.14 3fmdA1 GLU 606 H 0.19 0.43 0.20 -0.55 8.60 8.87 3fmdA1 GLU 606 HA 0.14 0.06 0.64 -0.75 4.29 4.37 3fmdA1 GLU 606 HB2 0.10 -0.01 0.10 -0.04 2.09 2.24 3fmdA1 GLU 606 HB3 0.13 -0.04 0.20 -0.04 1.99 2.24 3fmdA1 GLU 606 HG2 0.09 0.04 -0.14 -0.04 2.34 2.29 3fmdA1 GLU 606 HG3 0.11 0.03 0.06 -0.04 2.34 2.50 3fmdA1 PHE 607 H 0.25 0.28 0.18 -0.55 8.34 8.50 3fmdA1 PHE 607 HA 0.06 -0.01 0.42 -0.75 4.62 4.34 3fmdA1 PHE 607 HB2 0.06 -0.00 -0.34 -0.04 3.15 2.82 3fmdA1 PHE 607 HB3 0.04 0.09 0.06 -0.04 3.06 3.20 3fmdA1 PHE 607 HD2 0.04 0.04 -0.19 -0.04 7.28 7.13 3fmdA1 PHE 607 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 3fmdA1 PHE 607 HZ 0.02 0.03 -0.05 -0.04 7.32 7.28 3fmdA1 GLY 608 H -0.65 0.09 0.11 -0.55 8.43 7.44 3fmdA1 GLY 608 HA2 -0.13 0.21 0.36 -0.51 4.01 3.94 3fmdA1 GLY 608 HA3 -0.23 -0.01 0.10 -0.51 4.01 3.36 3fmdA1 GLY 609 H -1.54 -0.00 -0.07 -0.55 8.43 6.27 3fmdA1 GLY 609 HA2 -0.20 0.00 0.25 -0.51 4.01 3.56 3fmdA1 GLY 609 HA3 -0.16 0.36 0.65 -0.51 4.01 4.35 3fmdA1 ILE 610 H -0.08 0.63 0.33 -0.55 8.25 8.58 3fmdA1 ILE 610 HA -0.06 0.11 0.65 -0.75 4.18 4.12 3fmdA1 ILE 610 HB -0.03 0.04 0.10 -0.04 1.89 1.96 3fmdA1 ILE 610 HG12 0.05 -0.04 -0.02 -0.04 1.49 1.44 3fmdA1 ILE 610 HG13 0.03 0.04 -0.01 -0.04 1.21 1.22 3fmdA1 ILE 610 HG23 -0.04 0.03 -0.05 -0.04 0.93 0.83 3fmdA1 ILE 610 HD13 0.09 0.04 -0.15 -0.04 0.88 0.82 3fmdA1 ASP 611 H -0.08 0.11 0.18 -0.55 8.40 8.07 3fmdA1 ASP 611 HA -0.08 0.30 0.53 -0.75 4.63 4.63 3fmdA1 ASP 611 HB2 -0.06 0.04 0.18 -0.04 2.71 2.82 3fmdA1 ASP 611 HB3 -0.07 0.14 0.09 -0.04 2.70 2.82 3fmdA1 LEU 612 H -0.03 0.66 0.37 -0.55 8.37 8.82 3fmdA1 LEU 612 HA -0.04 0.07 0.37 -0.75 4.35 3.99 3fmdA1 LEU 612 HB2 0.06 0.10 0.15 -0.04 1.64 1.91 3fmdA1 LEU 612 HB3 0.15 0.06 0.23 -0.04 1.64 2.03 3fmdA1 LEU 612 HG 0.27 -0.03 -0.18 -0.04 1.64 1.65 3fmdA1 LEU 612 HD13 0.08 0.01 -0.07 -0.04 0.93 0.90 3fmdA1 LEU 612 HD23 0.23 -0.01 -0.04 -0.04 0.89 1.02 3fmdA1 GLU 613 H -0.38 0.25 -0.22 -0.55 8.60 7.71 3fmdA1 GLU 613 HA -1.66 0.00 0.35 -0.75 4.29 2.23 3fmdA1 GLU 613 HB2 -2.20 0.00 -0.06 -0.04 2.09 -0.22 3fmdA1 GLU 613 HB3 -0.66 0.00 -0.00 -0.04 1.99 1.28 3fmdA1 GLU 613 HG2 -0.57 0.00 -0.23 -0.04 2.34 1.49 3fmdA1 GLU 613 HG3 -1.40 0.00 0.03 -0.04 2.34 0.93 3fmdA1 GLN 614 H -0.28 0.11 -0.21 -0.55 8.47 7.55 3fmdA1 GLN 614 HA -0.19 0.10 0.49 -0.75 4.36 4.00 3fmdA1 GLN 614 HB2 -0.12 0.12 0.07 -0.04 2.15 2.19 3fmdA1 GLN 614 HB3 -0.09 0.00 -0.01 -0.04 2.02 1.89 3fmdA1 GLN 614 HG2 -0.11 0.00 0.06 -0.04 2.40 2.31 3fmdA1 GLN 614 HG3 -0.12 -0.10 0.08 -0.04 2.39 2.21 3fmdA1 GLN 614 HE21 0.00 0.10 0.09 -0.04 6.97 7.12 3fmdA1 GLN 614 HE22 -0.04 -0.07 0.10 -0.04 7.69 7.64 3fmdA1 MET 615 H -0.16 0.30 -0.40 -0.55 8.47 7.66 3fmdA1 MET 615 HA -0.07 0.13 0.67 -0.75 4.52 4.50 3fmdA1 MET 615 HB2 -0.06 0.03 -0.04 -0.04 2.15 2.03 3fmdA1 MET 615 HB3 -0.04 -0.08 -0.01 -0.04 2.03 1.86 3fmdA1 MET 615 HG2 -0.06 -0.00 -0.24 -0.04 2.63 2.28 3fmdA1 MET 615 HG3 -0.04 0.05 -0.17 -0.04 2.56 2.36 3fmdA1 MET 615 HE3 -0.01 -0.02 -0.12 -0.04 2.10 1.92 3fmdA1 ARG 616 H -0.21 0.30 -0.44 -0.55 8.46 7.57 3fmdA1 ARG 616 HA -0.06 -0.00 0.47 -0.75 4.34 3.99 3fmdA1 ARG 616 HB2 -0.27 0.51 0.25 -0.04 1.90 2.35 3fmdA1 ARG 616 HB3 -0.11 -0.08 0.04 -0.04 1.80 1.62 3fmdA1 ARG 616 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.60 3fmdA1 ARG 616 HG3 0.10 0.10 0.19 -0.04 1.67 2.03 3fmdA1 ARG 616 HD2 0.30 -0.05 0.09 -0.04 3.22 3.53 3fmdA1 ARG 616 HD3 -0.46 0.02 0.15 -0.04 3.22 2.89 3fmdA1 THR 617 H -0.09 0.15 -0.38 -0.55 8.28 7.41 3fmdA1 THR 617 HA -0.10 0.21 0.77 -0.75 4.39 4.52 3fmdA1 THR 617 HB -0.04 0.02 0.16 -0.04 4.32 4.42 3fmdA1 THR 617 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.08 3fmdA1 LYS 618 H -0.08 0.54 -0.22 -0.55 8.42 8.10 3fmdA1 LYS 618 HA -0.02 0.22 0.78 -0.75 4.32 4.55 3fmdA1 LYS 618 HB2 -0.04 0.01 0.07 -0.04 1.87 1.87 3fmdA1 LYS 618 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 3fmdA1 LYS 618 HG2 -0.03 0.09 -0.53 -0.04 1.46 0.95 3fmdA1 LYS 618 HG3 -0.05 0.03 -0.08 -0.04 1.46 1.32 3fmdA1 LYS 618 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 3fmdA1 LYS 618 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 3fmdA1 LYS 618 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 3fmdA1 LYS 618 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 3fmdA1 LEU 619 H -0.06 0.19 -0.01 -0.55 8.37 7.95 3fmdA1 LEU 619 HA 0.06 0.09 0.69 -0.75 4.35 4.44 3fmdA1 LEU 619 HB2 0.01 0.04 -0.02 -0.04 1.64 1.63 3fmdA1 LEU 619 HB3 0.24 -0.11 -0.02 -0.04 1.64 1.70 3fmdA1 LEU 619 HG -0.03 0.17 -0.05 -0.04 1.64 1.69 3fmdA1 LEU 619 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 3fmdA1 LEU 619 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 3fmdA1 SER 620 H 0.09 0.17 0.18 -0.55 8.46 8.35 3fmdA1 SER 620 HA 0.09 0.11 0.42 -0.75 4.49 4.35 3fmdA1 SER 620 HB2 0.05 0.11 0.15 -0.04 3.95 4.22 3fmdA1 SER 620 HB3 0.05 -0.09 0.18 -0.04 3.93 4.04 3fmdA1 SER 621 H 0.13 0.14 0.05 -0.55 8.46 8.24 3fmdA1 SER 621 HA -0.14 0.32 0.78 -0.75 4.49 4.69 3fmdA1 SER 621 HB2 -0.12 -0.04 0.09 -0.04 3.95 3.84 3fmdA1 SER 621 HB3 -0.03 0.16 -0.29 -0.04 3.93 3.73 3fmdA1 LEU 622 H -0.41 0.24 0.12 -0.55 8.37 7.77 3fmdA1 LEU 622 HA -0.53 0.17 0.49 -0.75 4.35 3.73 3fmdA1 LEU 622 HB2 -0.27 -0.02 0.11 -0.04 1.64 1.41 3fmdA1 LEU 622 HB3 -0.19 0.04 -0.09 -0.04 1.64 1.36 3fmdA1 LEU 622 HG -0.18 0.01 0.03 -0.04 1.64 1.46 3fmdA1 LEU 622 HD13 -0.22 0.03 0.00 -0.04 0.93 0.70 3fmdA1 LEU 622 HD23 -0.53 0.01 0.03 -0.04 0.89 0.35 3fmdA1 ALA 623 H -0.11 0.06 -0.20 -0.55 8.40 7.60 3fmdA1 ALA 623 HA -0.04 0.16 0.57 -0.75 4.34 4.29 3fmdA1 ALA 623 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 3fmdA1 THR 624 H -0.01 0.04 -0.30 -0.55 8.28 7.45 3fmdA1 THR 624 HA 0.04 0.16 0.37 -0.75 4.39 4.19 3fmdA1 THR 624 HB 0.15 0.14 0.12 -0.04 4.32 4.69 3fmdA1 THR 624 HG23 0.07 0.04 0.02 -0.04 1.22 1.30 3fmdA1 ALA 625 H 0.06 0.24 -0.17 -0.55 8.40 7.99 3fmdA1 ALA 625 HA 0.13 0.04 0.36 -0.75 4.34 4.11 3fmdA1 ALA 625 HB3 0.21 0.03 0.08 -0.04 1.41 1.69 3fmdA1 LYS 626 H 0.00 0.44 -0.30 -0.55 8.42 8.01 3fmdA1 LYS 626 HA -0.01 0.02 0.50 -0.75 4.32 4.08 3fmdA1 LYS 626 HB2 -0.04 0.01 0.11 -0.04 1.87 1.91 3fmdA1 LYS 626 HB3 -0.01 0.03 0.19 -0.04 1.79 1.96 3fmdA1 LYS 626 HG2 0.06 0.03 -0.26 -0.04 1.46 1.24 3fmdA1 LYS 626 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.32 3fmdA1 LYS 626 HD2 -0.06 -0.04 0.02 -0.04 1.69 1.57 3fmdA1 LYS 626 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.59 3fmdA1 LYS 626 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 3fmdA1 LYS 626 HE3 -0.08 0.11 0.04 -0.04 2.99 3.02 3fmdA1 SER 627 H 0.04 0.62 -0.10 -0.55 8.46 8.47 3fmdA1 SER 627 HA 0.07 0.04 0.48 -0.75 4.49 4.32 3fmdA1 SER 627 HB2 0.02 -0.03 0.00 -0.04 3.95 3.90 3fmdA1 SER 627 HB3 0.02 0.05 0.08 -0.04 3.93 4.04 3fmdA1 ILE 628 H 0.05 0.52 -0.20 -0.55 8.25 8.07 3fmdA1 ILE 628 HA 0.02 0.03 0.36 -0.75 4.18 3.83 3fmdA1 ILE 628 HB 0.07 0.08 0.11 -0.04 1.89 2.11 3fmdA1 ILE 628 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.36 3fmdA1 ILE 628 HG13 0.04 0.11 -0.01 -0.04 1.21 1.32 3fmdA1 ILE 628 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.72 3fmdA1 ILE 628 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.74 3fmdA1 LEU 629 H 0.07 0.61 -0.12 -0.55 8.37 8.38 3fmdA1 LEU 629 HA 0.10 -0.03 0.42 -0.75 4.35 4.09 3fmdA1 LEU 629 HB2 0.03 0.12 0.12 -0.04 1.64 1.87 3fmdA1 LEU 629 HB3 0.16 -0.08 0.03 -0.04 1.64 1.71 3fmdA1 LEU 629 HG 0.10 0.19 0.06 -0.04 1.64 1.94 3fmdA1 LEU 629 HD13 0.14 -0.01 -0.02 -0.04 0.93 1.00 3fmdA1 LEU 629 HD23 0.15 -0.01 -0.14 -0.04 0.89 0.85 3fmdA1 HIS 630 H 0.14 0.59 -0.27 -0.55 8.41 8.33 3fmdA1 HIS 630 HA -0.26 -0.03 0.39 -0.75 4.63 3.98 3fmdA1 HIS 630 HB2 0.08 0.12 0.11 -0.04 3.26 3.53 3fmdA1 HIS 630 HB3 -0.04 0.10 0.16 -0.04 3.20 3.38 3fmdA1 HIS 630 HD2 -0.57 -0.18 0.03 -0.04 6.97 6.21 3fmdA1 HIS 630 HE1 0.08 0.10 0.09 -0.04 7.75 7.97 3fmdA1 GLN 631 H 0.01 0.74 -0.07 -0.55 8.47 8.60 3fmdA1 GLN 631 HA -0.14 -0.02 0.33 -0.75 4.36 3.77 3fmdA1 GLN 631 HB2 -0.04 0.10 0.17 -0.04 2.15 2.34 3fmdA1 GLN 631 HB3 -0.08 -0.04 0.01 -0.04 2.02 1.86 3fmdA1 GLN 631 HG2 -0.09 -0.08 0.01 -0.04 2.40 2.20 3fmdA1 GLN 631 HG3 -0.07 0.21 0.05 -0.04 2.39 2.55 3fmdA1 GLN 631 HE21 -0.02 0.40 0.01 -0.04 6.97 7.32 3fmdA1 GLN 631 HE22 -0.02 0.02 -0.12 -0.04 7.69 7.52 3fmdA1 LEU 632 H -0.02 0.61 -0.19 -0.55 8.37 8.23 3fmdA1 LEU 632 HA -0.10 0.01 0.42 -0.75 4.35 3.93 3fmdA1 LEU 632 HB2 0.04 0.10 0.11 -0.04 1.64 1.85 3fmdA1 LEU 632 HB3 0.02 -0.11 -0.03 -0.04 1.64 1.48 3fmdA1 LEU 632 HG -0.02 0.13 0.01 -0.04 1.64 1.73 3fmdA1 LEU 632 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 3fmdA1 LEU 632 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 3fmdA1 THR 633 H -0.02 0.68 -0.13 -0.55 8.28 8.26 3fmdA1 THR 633 HA 0.03 -0.09 0.50 -0.75 4.39 4.08 3fmdA1 THR 633 HB -0.29 0.15 0.16 -0.04 4.32 4.30 3fmdA1 THR 633 HG23 0.03 -0.05 -0.06 -0.04 1.22 1.10 3fmdA1 ALA 634 H -0.22 0.72 -0.05 -0.55 8.40 8.30 3fmdA1 ALA 634 HA -0.41 -0.03 0.32 -0.75 4.34 3.47 3fmdA1 ALA 634 HB3 -0.74 0.04 0.01 -0.04 1.41 0.68 3fmdA1 SER 635 H -0.19 0.65 -0.19 -0.55 8.46 8.18 3fmdA1 SER 635 HA -0.11 -0.02 0.38 -0.75 4.49 3.99 3fmdA1 SER 635 HB2 -0.30 0.10 0.14 -0.04 3.95 3.84 3fmdA1 SER 635 HB3 -0.87 -0.07 -0.09 -0.04 3.93 2.86 3fmdA1 LEU 636 H -0.01 0.65 -0.09 -0.55 8.37 8.37 3fmdA1 LEU 636 HA 0.41 -0.00 0.37 -0.75 4.35 4.37 3fmdA1 LEU 636 HB2 0.13 0.12 0.18 -0.04 1.64 2.04 3fmdA1 LEU 636 HB3 0.25 -0.15 0.08 -0.04 1.64 1.78 3fmdA1 LEU 636 HG 0.11 0.16 0.09 -0.04 1.64 1.96 3fmdA1 LEU 636 HD13 0.14 -0.02 -0.02 -0.04 0.93 0.99 3fmdA1 LEU 636 HD23 0.53 -0.04 -0.01 -0.04 0.89 1.33 3fmdA1 ALA 637 H 0.03 0.77 -0.18 -0.55 8.40 8.47 3fmdA1 ALA 637 HA 0.12 -0.19 0.38 -0.75 4.34 3.89 3fmdA1 ALA 637 HB3 0.01 0.05 -0.07 -0.04 1.41 1.36 3fmdA1 VAL 638 H 0.04 0.72 -0.08 -0.55 8.24 8.36 3fmdA1 VAL 638 HA 0.10 -0.04 0.45 -0.75 4.13 3.88 3fmdA1 VAL 638 HB 0.11 0.09 0.06 -0.04 2.12 2.34 3fmdA1 VAL 638 HG13 0.09 -0.04 -0.31 -0.04 0.97 0.67 3fmdA1 VAL 638 HG23 0.12 0.08 -0.03 -0.04 0.95 1.08 3fmdA1 ALA 639 H 0.19 0.56 -0.18 -0.55 8.40 8.42 3fmdA1 ALA 639 HA -0.03 0.07 0.49 -0.75 4.34 4.12 3fmdA1 ALA 639 HB3 -0.06 0.02 0.05 -0.04 1.41 1.39 3fmdA1 GLU 640 H 0.21 0.68 -0.01 -0.55 8.60 8.94 3fmdA1 GLU 640 HA 0.24 -0.10 0.59 -0.75 4.29 4.26 3fmdA1 GLU 640 HB2 0.18 0.15 0.29 -0.04 2.09 2.67 3fmdA1 GLU 640 HB3 0.25 -0.05 0.04 -0.04 1.99 2.19 3fmdA1 GLU 640 HG2 0.33 0.07 0.13 -0.04 2.34 2.82 3fmdA1 GLU 640 HG3 0.28 0.17 0.14 -0.04 2.34 2.89 3fmdA1 ALA 641 H 0.11 0.52 -0.10 -0.55 8.40 8.38 3fmdA1 ALA 641 HA 0.08 0.01 0.31 -0.75 4.34 3.99 3fmdA1 ALA 641 HB3 0.08 0.00 0.11 -0.04 1.41 1.56 3fmdA1 SER 642 H 0.05 0.48 -0.09 -0.55 8.46 8.35 3fmdA1 SER 642 HA 0.01 0.05 0.60 -0.75 4.49 4.39 3fmdA1 SER 642 HB2 0.02 0.00 0.17 -0.04 3.95 4.11 3fmdA1 SER 642 HB3 -0.02 0.01 0.12 -0.04 3.93 4.00 3fmdA1 LEU 643 H 0.01 0.42 -0.06 -0.55 8.37 8.19 3fmdA1 LEU 643 HA -0.05 0.31 1.02 -0.75 4.35 4.87 3fmdA1 LEU 643 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 3fmdA1 LEU 643 HB3 -0.03 -0.09 0.14 -0.04 1.64 1.62 3fmdA1 LEU 643 HG -0.06 -0.10 -0.48 -0.04 1.64 0.96 3fmdA1 LEU 643 HD13 -0.19 -0.01 -0.12 -0.04 0.93 0.56 3fmdA1 LEU 643 HD23 -0.06 0.03 -0.00 -0.04 0.89 0.81 3fmdA1 ARG 644 H -0.06 0.39 0.04 -0.55 8.46 8.28 3fmdA1 ARG 644 HA -0.39 0.04 0.41 -0.75 4.34 3.64 3fmdA1 ARG 644 HB2 -0.38 0.08 -0.06 -0.04 1.90 1.49 3fmdA1 ARG 644 HB3 -1.46 -0.07 0.15 -0.04 1.80 0.38 3fmdA1 ARG 644 HG2 -0.56 -0.04 0.03 -0.04 1.67 1.06 3fmdA1 ARG 644 HG3 -0.23 0.10 -0.05 -0.04 1.67 1.45 3fmdA1 ARG 644 HD2 -0.12 -0.00 -0.06 -0.04 3.22 2.99 3fmdA1 ARG 644 HD3 -0.18 -0.02 -0.16 -0.04 3.22 2.82 3fmdA1 PHE 645 H 0.21 0.15 -0.18 -0.55 8.34 7.96 3fmdA1 PHE 645 HA 0.02 0.45 0.59 -0.75 4.62 4.93 3fmdA1 PHE 645 HB2 -0.08 0.06 -0.07 -0.04 3.15 3.02 3fmdA1 PHE 645 HB3 0.04 -0.16 -0.27 -0.04 3.06 2.63 3fmdA1 PHE 645 HD2 0.04 0.03 -0.15 -0.04 7.28 7.15 3fmdA1 PHE 645 HE2 0.12 -0.03 -0.14 -0.04 7.38 7.29 3fmdA1 PHE 645 HZ 0.28 -0.01 -0.13 -0.04 7.32 7.42 3fmdA1 GLU 646 H -0.26 0.71 0.32 -0.55 8.60 8.82 3fmdA1 GLU 646 HA -0.18 0.01 0.49 -0.75 4.29 3.85 3fmdA1 GLU 646 HB2 0.02 0.11 0.12 -0.04 2.09 2.30 3fmdA1 GLU 646 HB3 0.06 -0.14 -0.02 -0.04 1.99 1.85 3fmdA1 GLU 646 HG2 0.10 -0.12 -0.05 -0.04 2.34 2.23 3fmdA1 GLU 646 HG3 0.24 0.12 -0.33 -0.04 2.34 2.33 3fmdA1 HIS 647 H -0.22 0.11 0.01 -0.55 8.41 7.76 3fmdA1 HIS 647 HA -0.27 0.15 0.51 -0.75 4.63 4.27 3fmdA1 HIS 647 HB2 0.36 0.07 0.04 -0.04 3.26 3.69 3fmdA1 HIS 647 HB3 -0.04 -0.10 0.07 -0.04 3.20 3.08 3fmdA1 HIS 647 HD2 0.56 -0.01 -0.12 -0.04 6.97 7.35 3fmdA1 HIS 647 HE1 -0.31 0.11 -0.14 -0.04 7.75 7.37 3fmdA1 ARG 648 H 0.12 0.02 -0.14 -0.55 8.46 7.91 3fmdA1 ARG 648 HA 0.46 -0.02 0.20 -0.75 4.34 4.23 3fmdA1 ARG 648 HB2 0.12 0.28 -0.35 -0.04 1.90 1.92 3fmdA1 ARG 648 HB3 0.37 -0.01 0.06 -0.04 1.80 2.17 3fmdA1 ARG 648 HG2 0.34 -0.09 -0.08 -0.04 1.67 1.80 3fmdA1 ARG 648 HG3 0.11 -0.09 -0.53 -0.04 1.67 1.12 3fmdA1 ARG 648 HD2 0.25 0.26 -0.07 -0.04 3.22 3.62 3fmdA1 ARG 648 HD3 0.59 -0.04 -0.01 -0.04 3.22 3.71 3fmdA1 ASP 649 H 0.07 0.08 -0.70 -0.55 8.40 7.31 3fmdA1 ASP 649 HA -0.71 0.10 0.30 -0.75 4.63 3.56 3fmdA1 ASP 649 HB2 0.05 0.14 -0.17 -0.04 2.71 2.70 3fmdA1 ASP 649 HB3 -0.07 0.02 0.08 -0.04 2.70 2.69 3fmdA1 LEU 650 H -2.55 0.12 -0.11 -0.55 8.37 5.29 3fmdA1 LEU 650 HA -0.89 0.24 0.39 -0.75 4.35 3.35 3fmdA1 LEU 650 HB2 -0.90 -0.09 0.01 -0.04 1.64 0.63 3fmdA1 LEU 650 HB3 -0.41 -0.05 0.13 -0.04 1.64 1.27 3fmdA1 LEU 650 HG -0.18 0.02 -0.06 -0.04 1.64 1.38 3fmdA1 LEU 650 HD13 -0.57 0.02 -0.04 -0.04 0.93 0.31 3fmdA1 LEU 650 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 3fmdA1 HIS 651 H -0.89 0.45 -0.05 -0.55 8.41 7.38 3fmdA1 HIS 651 HA 0.01 0.12 0.50 -0.75 4.63 4.50 3fmdA1 HIS 651 HB2 0.12 -0.07 0.12 -0.04 3.26 3.39 3fmdA1 HIS 651 HB3 -0.20 0.06 -0.01 -0.04 3.20 3.01 3fmdA1 HIS 651 HD2 -0.02 0.05 0.01 -0.04 6.97 6.97 3fmdA1 HIS 651 HE1 0.05 0.04 -0.13 -0.04 7.75 7.67 3fmdA1 TRP 652 H 0.80 0.16 0.12 -0.55 7.97 8.50 3fmdA1 TRP 652 HA 0.11 0.21 0.35 -0.75 4.62 4.54 3fmdA1 TRP 652 HB2 0.06 -0.02 0.06 -0.04 3.23 3.29 3fmdA1 TRP 652 HB3 0.12 0.09 0.06 -0.04 3.23 3.46 3fmdA1 TRP 652 HD1 0.19 -0.18 0.05 -0.04 7.22 7.24 3fmdA1 TRP 652 HE1 0.07 0.05 -0.00 -0.04 10.20 10.27 3fmdA1 TRP 652 HE3 -0.02 0.02 -0.15 -0.04 7.59 7.40 3fmdA1 TRP 652 HZ2 0.03 0.03 0.02 -0.04 7.44 7.48 3fmdA1 TRP 652 HZ3 -0.05 0.18 -0.05 -0.04 7.13 7.16 3fmdA1 TRP 652 HH2 -0.02 0.12 0.06 -0.04 7.19 7.31 3fmdA1 GLY 653 H 0.84 0.08 -0.24 -0.55 8.43 8.55 3fmdA1 GLY 653 HA2 0.03 0.02 0.75 -0.51 4.01 4.30 3fmdA1 GLY 653 HA3 0.28 0.07 0.28 -0.51 4.01 4.13 3fmdA1 ASN 654 H -0.03 0.49 -0.30 -0.55 8.53 8.15 3fmdA1 ASN 654 HA -0.12 0.15 0.72 -0.75 4.76 4.76 3fmdA1 ASN 654 HB2 -0.45 0.06 0.11 -0.04 2.88 2.56 3fmdA1 ASN 654 HB3 -0.24 0.18 0.24 -0.04 2.79 2.93 3fmdA1 ASN 654 HD21 -0.33 -0.11 0.04 -0.04 7.03 6.60 3fmdA1 ASN 654 HD22 -0.53 0.28 0.21 -0.04 7.74 7.66 3fmdA1 VAL 655 H -0.01 0.15 -0.32 -0.55 8.24 7.50 3fmdA1 VAL 655 HA -0.08 0.25 0.82 -0.75 4.13 4.37 3fmdA1 VAL 655 HB 0.06 -0.11 0.17 -0.04 2.12 2.19 3fmdA1 VAL 655 HG13 0.01 0.01 -0.16 -0.04 0.97 0.78 3fmdA1 VAL 655 HG23 -0.00 0.02 -0.18 -0.04 0.95 0.75 3fmdA1 LEU 656 H -0.09 0.77 0.13 -0.55 8.37 8.63 3fmdA1 LEU 656 HA -0.09 0.11 0.60 -0.75 4.35 4.22 3fmdA1 LEU 656 HB2 -0.14 0.04 -0.15 -0.04 1.64 1.35 3fmdA1 LEU 656 HB3 -0.17 0.01 -0.64 -0.04 1.64 0.80 3fmdA1 LEU 656 HG -0.15 0.02 -0.27 -0.04 1.64 1.20 3fmdA1 LEU 656 HD13 -0.24 0.01 -0.26 -0.04 0.93 0.40 3fmdA1 LEU 656 HD23 -0.12 -0.02 -0.40 -0.04 0.89 0.32 3fmdA1 LEU 657 H -0.08 0.40 0.20 -0.55 8.37 8.35 3fmdA1 LEU 657 HA -0.04 0.22 0.84 -0.75 4.35 4.62 3fmdA1 LEU 657 HB2 -0.03 0.05 0.09 -0.04 1.64 1.71 3fmdA1 LEU 657 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.48 3fmdA1 LEU 657 HG -0.02 -0.04 -0.38 -0.04 1.64 1.16 3fmdA1 LEU 657 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 3fmdA1 LEU 657 HD23 -0.00 0.03 -0.22 -0.04 0.89 0.65 3fmdA1 LYS 658 H -0.02 0.47 0.31 -0.55 8.42 8.63 3fmdA1 LYS 658 HA 0.02 0.02 0.74 -0.75 4.32 4.35 3fmdA1 LYS 658 HB2 -0.02 0.00 -0.35 -0.04 1.87 1.46 3fmdA1 LYS 658 HB3 0.00 0.00 -0.02 -0.04 1.79 1.73 3fmdA1 LYS 658 HG2 0.06 0.24 -0.09 -0.04 1.46 1.63 3fmdA1 LYS 658 HG3 0.12 -0.10 0.01 -0.04 1.46 1.45 3fmdA1 LYS 658 HD2 0.09 -0.01 -0.04 -0.04 1.69 1.69 3fmdA1 LYS 658 HD3 0.15 0.00 -0.12 -0.04 1.68 1.66 3fmdA1 LYS 658 HE2 0.01 0.00 -0.12 -0.04 2.99 2.83 3fmdA1 LYS 658 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 3fmdA1 LYS 659 H 0.04 0.08 0.15 -0.55 8.42 8.14 3fmdA1 LYS 659 HA 0.02 0.30 0.67 -0.75 4.32 4.55 3fmdA1 LYS 659 HB2 0.04 -0.05 0.14 -0.04 1.87 1.96 3fmdA1 LYS 659 HB3 0.03 0.01 -0.02 -0.04 1.79 1.76 3fmdA1 LYS 659 HG2 0.02 0.08 0.07 -0.04 1.46 1.59 3fmdA1 LYS 659 HG3 0.03 -0.05 0.06 -0.04 1.46 1.45 3fmdA1 LYS 659 HD2 0.03 -0.02 0.04 -0.04 1.69 1.69 3fmdA1 LYS 659 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 3fmdA1 LYS 659 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 3fmdA1 LYS 659 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 3fmdA1 THR 660 H 0.02 0.71 0.15 -0.55 8.28 8.61 3fmdA1 THR 660 HA 0.03 0.13 0.59 -0.75 4.39 4.39 3fmdA1 THR 660 HB 0.02 0.10 -0.13 -0.04 4.32 4.26 3fmdA1 THR 660 HG23 0.01 0.02 -0.40 -0.04 1.22 0.80 3fmdA1 SER 661 H 0.02 0.17 0.05 -0.55 8.46 8.16 3fmdA1 SER 661 HA 0.01 0.18 0.75 -0.75 4.49 4.68 3fmdA1 SER 661 HB2 0.02 0.00 0.10 -0.04 3.95 4.02 3fmdA1 SER 661 HB3 0.02 0.00 0.07 -0.04 3.93 3.97 3fmdA1 LEU 662 H 0.02 0.05 -0.25 -0.55 8.37 7.64 3fmdA1 LEU 662 HA 0.02 0.07 0.61 -0.75 4.35 4.29 3fmdA1 LEU 662 HB2 0.02 0.00 0.00 -0.04 1.64 1.63 3fmdA1 LEU 662 HB3 0.04 0.11 0.01 -0.04 1.64 1.76 3fmdA1 LEU 662 HG 0.03 -0.09 -0.00 -0.04 1.64 1.54 3fmdA1 LEU 662 HD13 0.05 0.03 0.02 -0.04 0.93 0.98 3fmdA1 LEU 662 HD23 0.04 0.02 0.00 -0.04 0.89 0.90 3fmdA1 LYS 663 H 0.01 0.16 0.18 -0.55 8.42 8.22 3fmdA1 LYS 663 HA -0.00 0.03 0.46 -0.75 4.32 4.06 3fmdA1 LYS 663 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 3fmdA1 LYS 663 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.77 3fmdA1 LYS 663 HG2 0.01 0.07 0.08 -0.04 1.46 1.58 3fmdA1 LYS 663 HG3 0.01 0.02 0.06 -0.04 1.46 1.50 3fmdA1 LYS 663 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 3fmdA1 LYS 663 HD3 0.00 -0.06 0.05 -0.04 1.68 1.63 3fmdA1 LYS 663 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 3fmdA1 LYS 663 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3fmdA1 LYS 664 H -0.01 0.15 -0.05 -0.55 8.42 7.95 3fmdA1 LYS 664 HA -0.08 0.26 1.01 -0.75 4.32 4.76 3fmdA1 LYS 664 HB2 -0.12 -0.02 -0.02 -0.04 1.87 1.67 3fmdA1 LYS 664 HB3 -0.21 0.05 -0.08 -0.04 1.79 1.51 3fmdA1 LYS 664 HG2 -0.06 0.05 -0.23 -0.04 1.46 1.18 3fmdA1 LYS 664 HG3 -0.04 -0.12 -0.26 -0.04 1.46 1.01 3fmdA1 LYS 664 HD2 -0.10 0.02 -0.10 -0.04 1.69 1.48 3fmdA1 LYS 664 HD3 -0.07 0.03 -0.11 -0.04 1.68 1.49 3fmdA1 LYS 664 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.90 3fmdA1 LYS 664 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.84 3fmdA1 LEU 665 H -0.12 0.73 0.36 -0.55 8.37 8.79 3fmdA1 LEU 665 HA 0.02 0.14 0.89 -0.75 4.35 4.65 3fmdA1 LEU 665 HB2 -0.05 0.01 0.08 -0.04 1.64 1.63 3fmdA1 LEU 665 HB3 0.01 0.03 0.07 -0.04 1.64 1.71 3fmdA1 LEU 665 HG -0.03 -0.02 -0.13 -0.04 1.64 1.42 3fmdA1 LEU 665 HD13 -0.02 0.03 0.05 -0.04 0.93 0.95 3fmdA1 LEU 665 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 3fmdA1 HIS 666 H 0.16 0.17 0.19 -0.55 8.41 8.39 3fmdA1 HIS 666 HA -0.05 0.33 1.04 -0.75 4.63 5.20 3fmdA1 HIS 666 HB2 -0.01 -0.03 0.05 -0.04 3.26 3.24 3fmdA1 HIS 666 HB3 -0.05 0.08 0.01 -0.04 3.20 3.20 3fmdA1 HIS 666 HD2 -0.01 0.00 -0.05 -0.04 6.97 6.87 3fmdA1 HIS 666 HE1 -0.03 -0.02 -0.11 -0.04 7.75 7.56 3fmdA1 TYR 667 H -0.17 0.62 0.40 -0.55 8.29 8.58 3fmdA1 TYR 667 HA 0.04 0.18 0.44 -0.75 4.56 4.46 3fmdA1 TYR 667 HB2 0.01 0.09 0.16 -0.04 3.06 3.28 3fmdA1 TYR 667 HB3 -0.02 -0.04 -0.05 -0.04 2.98 2.83 3fmdA1 TYR 667 HD2 -0.04 0.01 -0.31 -0.04 7.15 6.77 3fmdA1 TYR 667 HE2 -0.04 0.03 -0.19 -0.04 6.85 6.61 3fmdA1 THR 668 H 0.15 0.65 0.27 -0.55 8.28 8.80 3fmdA1 THR 668 HA -0.07 0.25 0.68 -0.75 4.39 4.51 3fmdA1 THR 668 HB 0.04 -0.10 -0.07 -0.04 4.32 4.14 3fmdA1 THR 668 HG23 0.01 0.04 -0.35 -0.04 1.22 0.88 3fmdA1 LEU 669 H 0.07 0.72 0.19 -0.55 8.37 8.80 3fmdA1 LEU 669 HA 0.13 0.09 1.07 -0.75 4.35 4.89 3fmdA1 LEU 669 HB2 0.27 -0.01 -0.06 -0.04 1.64 1.80 3fmdA1 LEU 669 HB3 0.24 0.08 0.10 -0.04 1.64 2.01 3fmdA1 LEU 669 HG 0.11 0.04 -0.27 -0.04 1.64 1.48 3fmdA1 LEU 669 HD13 0.10 -0.05 -0.10 -0.04 0.93 0.84 3fmdA1 LEU 669 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 3fmdA1 ASN 670 H 0.07 0.11 0.12 -0.55 8.53 8.29 3fmdA1 ASN 670 HA 0.04 -0.01 0.27 -0.75 4.76 4.31 3fmdA1 ASN 670 HB2 0.06 0.08 0.07 -0.04 2.88 3.04 3fmdA1 ASN 670 HB3 0.04 0.01 0.19 -0.04 2.79 2.99 3fmdA1 ASN 670 HD21 0.07 -0.02 -0.01 -0.04 7.03 7.03 3fmdA1 ASN 670 HD22 0.07 0.03 -0.06 -0.04 7.74 7.73 3fmdA1 GLY 671 H 0.04 0.69 -0.10 -0.55 8.43 8.51 3fmdA1 GLY 671 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 3fmdA1 GLY 671 HA3 0.02 0.06 0.41 -0.51 4.01 3.99 3fmdA1 LYS 672 H 0.03 0.54 -0.44 -0.55 8.42 8.00 3fmdA1 LYS 672 HA -0.00 0.10 0.81 -0.75 4.32 4.48 3fmdA1 LYS 672 HB2 0.02 0.02 0.04 -0.04 1.87 1.91 3fmdA1 LYS 672 HB3 0.03 0.02 0.15 -0.04 1.79 1.95 3fmdA1 LYS 672 HG2 -0.02 0.11 -0.17 -0.04 1.46 1.34 3fmdA1 LYS 672 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 3fmdA1 SER 673 H -0.04 0.14 0.19 -0.55 8.46 8.21 3fmdA1 SER 673 HA -0.17 0.22 1.06 -0.75 4.49 4.84 3fmdA1 SER 673 HB2 -0.03 -0.06 0.12 -0.04 3.95 3.94 3fmdA1 SER 673 HB3 -0.04 0.04 0.05 -0.04 3.93 3.93 3fmdA1 SER 674 H -0.54 0.66 0.45 -0.55 8.46 8.49 3fmdA1 SER 674 HA -0.16 0.13 0.85 -0.75 4.49 4.56 3fmdA1 SER 674 HB2 -0.83 -0.04 -0.07 -0.04 3.95 2.97 3fmdA1 SER 674 HB3 -0.11 0.02 0.11 -0.04 3.93 3.91 3fmdA1 THR 675 H -0.11 0.21 0.22 -0.55 8.28 8.05 3fmdA1 THR 675 HA -0.25 0.40 1.04 -0.75 4.39 4.82 3fmdA1 THR 675 HB -0.21 0.00 -0.12 -0.04 4.32 3.95 3fmdA1 THR 675 HG23 -0.08 0.00 -0.10 -0.04 1.22 1.01 3fmdA1 ILE 676 H -0.16 0.54 0.34 -0.55 8.25 8.42 3fmdA1 ILE 676 HA -0.23 0.24 0.84 -0.75 4.18 4.28 3fmdA1 ILE 676 HB -0.18 -0.09 0.02 -0.04 1.89 1.60 3fmdA1 ILE 676 HG12 -1.13 0.07 -0.10 -0.04 1.49 0.29 3fmdA1 ILE 676 HG13 -0.10 -0.05 -0.48 -0.04 1.21 0.55 3fmdA1 ILE 676 HG23 -0.35 0.06 -0.08 -0.04 0.93 0.52 3fmdA1 ILE 676 HD13 -0.25 -0.03 -0.23 -0.04 0.88 0.33 3fmdA1 PRO 677 HA -0.05 0.23 0.88 -0.51 4.44 5.00 3fmdA1 PRO 677 HB2 -0.00 -0.02 0.09 -0.04 2.28 2.30 3fmdA1 PRO 677 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 3fmdA1 PRO 677 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 3fmdA1 PRO 677 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 3fmdA1 PRO 677 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 3fmdA1 PRO 677 HD3 -0.03 0.19 0.08 -0.04 3.65 3.85 3fmdA1 SER 678 H -0.03 0.61 0.32 -0.55 8.46 8.82 3fmdA1 SER 678 HA -0.03 0.15 0.31 -0.75 4.49 4.16 3fmdA1 SER 678 HB2 -0.01 0.10 -0.03 -0.04 3.95 3.97 3fmdA1 SER 678 HB3 -0.02 0.01 -0.11 -0.04 3.93 3.77 3fmdA1 CYS 679 H -0.00 0.11 -0.13 -0.55 8.50 7.92 3fmdA1 CYS 679 HA 0.01 0.00 0.28 -0.75 4.58 4.11 3fmdA1 CYS 679 HB2 0.02 0.21 0.06 -0.04 2.97 3.21 3fmdA1 CYS 679 HB3 0.02 -0.11 0.17 -0.04 2.97 3.01 3fmdA1 GLY 680 H 0.00 0.10 -0.36 -0.55 8.43 7.62 3fmdA1 GLY 680 HA2 0.01 0.23 0.30 -0.51 4.01 4.03 3fmdA1 GLY 680 HA3 0.01 0.04 0.33 -0.51 4.01 3.89 3fmdA1 LEU 681 H 0.01 0.47 -0.39 -0.55 8.37 7.91 3fmdA1 LEU 681 HA 0.01 0.25 0.97 -0.75 4.35 4.83 3fmdA1 LEU 681 HB2 0.01 0.05 -0.04 -0.04 1.64 1.63 3fmdA1 LEU 681 HB3 0.00 -0.03 -0.10 -0.04 1.64 1.47 3fmdA1 LEU 681 HG 0.02 0.05 -0.24 -0.04 1.64 1.43 3fmdA1 LEU 681 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.80 3fmdA1 LEU 681 HD23 0.01 0.03 -0.22 -0.04 0.89 0.68 3fmdA1 GLN 682 H -0.00 0.68 0.24 -0.55 8.47 8.85 3fmdA1 GLN 682 HA -0.01 0.08 0.81 -0.75 4.36 4.49 3fmdA1 GLN 682 HB2 0.01 -0.07 -0.12 -0.04 2.15 1.93 3fmdA1 GLN 682 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 3fmdA1 GLN 682 HG2 -0.01 0.12 -0.25 -0.04 2.40 2.22 3fmdA1 GLN 682 HG3 0.00 -0.05 -0.02 -0.04 2.39 2.28 3fmdA1 GLN 682 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 3fmdA1 GLN 682 HE22 0.01 0.12 -0.11 -0.04 7.69 7.67 3fmdA1 VAL 683 H -0.04 0.13 0.08 -0.55 8.24 7.86 3fmdA1 VAL 683 HA -0.05 0.34 0.77 -0.75 4.13 4.44 3fmdA1 VAL 683 HB -0.06 -0.06 0.06 -0.04 2.12 2.01 3fmdA1 VAL 683 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.63 3fmdA1 VAL 683 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 3fmdA1 SER 684 H -0.08 0.63 0.24 -0.55 8.46 8.71 3fmdA1 SER 684 HA -0.09 0.33 0.70 -0.75 4.49 4.68 3fmdA1 SER 684 HB2 -0.10 -0.10 -0.06 -0.04 3.95 3.65 3fmdA1 SER 684 HB3 -0.05 -0.04 -0.25 -0.04 3.93 3.56 3fmdA1 ILE 685 H -0.14 0.64 0.29 -0.55 8.25 8.49 3fmdA1 ILE 685 HA -0.08 0.24 0.83 -0.75 4.18 4.41 3fmdA1 ILE 685 HB -0.14 -0.02 0.14 -0.04 1.89 1.83 3fmdA1 ILE 685 HG12 -0.12 -0.01 0.02 -0.04 1.49 1.34 3fmdA1 ILE 685 HG13 -0.21 0.05 -0.04 -0.04 1.21 0.96 3fmdA1 ILE 685 HG23 0.38 -0.02 -0.12 -0.04 0.93 1.13 3fmdA1 ILE 685 HD13 -0.34 -0.03 -0.04 -0.04 0.88 0.42 3fmdA1 ILE 686 H -0.11 0.55 0.29 -0.55 8.25 8.42 3fmdA1 ILE 686 HA -0.42 0.13 0.78 -0.75 4.18 3.92 3fmdA1 ILE 686 HB -0.44 -0.12 0.06 -0.04 1.89 1.35 3fmdA1 ILE 686 HG12 -0.17 0.04 -0.13 -0.04 1.49 1.18 3fmdA1 ILE 686 HG13 -0.21 -0.02 -0.30 -0.04 1.21 0.64 3fmdA1 ILE 686 HG23 -0.25 0.03 -0.32 -0.04 0.93 0.35 3fmdA1 ILE 686 HD13 -0.17 0.03 -0.09 -0.04 0.88 0.62 3fmdA1 ASP 687 H -0.66 0.12 0.06 -0.55 8.40 7.36 3fmdA1 ASP 687 HA -0.37 -0.04 0.38 -0.75 4.63 3.84 3fmdA1 ASP 687 HB2 -0.20 0.01 -0.18 -0.04 2.71 2.30 3fmdA1 ASP 687 HB3 -0.15 0.16 0.20 -0.04 2.70 2.88 3fmdA1 TYR 688 H -0.25 0.16 0.05 -0.55 8.29 7.71 3fmdA1 TYR 688 HA -0.26 0.27 0.79 -0.75 4.56 4.60 3fmdA1 TYR 688 HB2 -0.02 0.05 0.03 -0.04 3.06 3.08 3fmdA1 TYR 688 HB3 -0.00 0.05 0.06 -0.04 2.98 3.05 3fmdA1 TYR 688 HD2 0.00 0.05 -0.17 -0.04 7.15 7.00 3fmdA1 TYR 688 HE2 0.23 0.05 -0.18 -0.04 6.85 6.90 3fmdA1 THR 689 H -0.09 0.08 -0.31 -0.55 8.28 7.41 3fmdA1 THR 689 HA -0.01 0.08 0.30 -0.75 4.39 4.01 3fmdA1 THR 689 HB -0.04 0.00 0.05 -0.04 4.32 4.29 3fmdA1 THR 689 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.07 3fmdA1 LEU 690 H -0.07 0.06 -0.27 -0.55 8.37 7.55 3fmdA1 LEU 690 HA -0.03 0.19 0.88 -0.75 4.35 4.63 3fmdA1 LEU 690 HB2 -0.01 0.02 -0.10 -0.04 1.64 1.51 3fmdA1 LEU 690 HB3 -0.00 0.03 0.08 -0.04 1.64 1.71 3fmdA1 LEU 690 HG -0.04 -0.12 -0.15 -0.04 1.64 1.29 3fmdA1 LEU 690 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.82 3fmdA1 LEU 690 HD23 -0.11 0.04 -0.13 -0.04 0.89 0.64 3fmdA1 SER 691 H -0.01 0.14 -0.34 -0.55 8.46 7.70 3fmdA1 SER 691 HA -0.06 0.17 0.17 -0.75 4.49 4.01 3fmdA1 SER 691 HB2 0.11 0.02 0.04 -0.04 3.95 4.07 3fmdA1 SER 691 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 3fmdA1 ARG 692 H -0.13 0.51 0.35 -0.55 8.46 8.64 3fmdA1 ARG 692 HA 0.16 0.36 0.97 -0.75 4.34 5.07 3fmdA1 ARG 692 HB2 0.26 0.01 0.08 -0.04 1.90 2.20 3fmdA1 ARG 692 HB3 0.12 -0.15 0.16 -0.04 1.80 1.89 3fmdA1 ARG 692 HG2 0.13 0.08 0.09 -0.04 1.67 1.93 3fmdA1 ARG 692 HG3 0.08 0.10 0.01 -0.04 1.67 1.82 3fmdA1 ARG 692 HD2 0.16 -0.15 -0.05 -0.04 3.22 3.14 3fmdA1 ARG 692 HD3 0.09 0.07 -0.27 -0.04 3.22 3.07 3fmdA1 LEU 693 H 0.11 0.71 0.42 -0.55 8.37 9.06 3fmdA1 LEU 693 HA 0.04 0.28 0.27 -0.75 4.35 4.19 3fmdA1 LEU 693 HB2 0.04 0.11 0.16 -0.04 1.64 1.92 3fmdA1 LEU 693 HB3 0.23 -0.02 0.02 -0.04 1.64 1.83 3fmdA1 LEU 693 HG 0.06 -0.05 -0.20 -0.04 1.64 1.42 3fmdA1 LEU 693 HD13 0.00 -0.02 -0.27 -0.04 0.93 0.60 3fmdA1 LEU 693 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.67 3fmdA1 GLU 694 H -0.04 0.80 0.30 -0.55 8.60 9.12 3fmdA1 GLU 694 HA 0.00 0.23 0.53 -0.75 4.29 4.31 3fmdA1 GLU 694 HB2 -0.02 -0.08 -0.38 -0.04 2.09 1.57 3fmdA1 GLU 694 HB3 -0.03 0.04 -0.21 -0.04 1.99 1.75 3fmdA1 GLU 694 HG2 -0.13 0.13 -0.14 -0.04 2.34 2.16 3fmdA1 GLU 694 HG3 -0.07 -0.13 -0.33 -0.04 2.34 1.77 3fmdA1 ARG 695 H -0.01 0.56 0.17 -0.55 8.46 8.63 3fmdA1 ARG 695 HA -0.03 0.15 0.67 -0.75 4.34 4.38 3fmdA1 ARG 695 HB2 -0.03 0.09 0.02 -0.04 1.90 1.94 3fmdA1 ARG 695 HB3 -0.02 -0.00 0.09 -0.04 1.80 1.83 3fmdA1 ARG 695 HG2 -0.01 -0.02 -0.25 -0.04 1.67 1.35 3fmdA1 ARG 695 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.65 3fmdA1 ARG 695 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3fmdA1 ARG 695 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3fmdA1 ASP 696 H -0.02 0.23 0.11 -0.55 8.40 8.17 3fmdA1 ASP 696 HA -0.01 0.05 0.33 -0.75 4.63 4.25 3fmdA1 ASP 696 HB2 -0.01 0.13 0.03 -0.04 2.71 2.82 3fmdA1 ASP 696 HB3 -0.00 0.01 0.20 -0.04 2.70 2.86 3fmdA1 GLY 697 H -0.02 0.07 -0.33 -0.55 8.43 7.61 3fmdA1 GLY 697 HA2 -0.02 0.00 0.21 -0.51 4.01 3.70 3fmdA1 GLY 697 HA3 -0.00 0.10 0.36 -0.51 4.01 3.96 3fmdA1 ILE 698 H -0.00 0.50 -0.56 -0.55 8.25 7.65 3fmdA1 ILE 698 HA 0.02 0.11 0.80 -0.75 4.18 4.35 3fmdA1 ILE 698 HB 0.01 0.00 0.15 -0.04 1.89 2.01 3fmdA1 ILE 698 HG12 0.01 0.18 0.02 -0.04 1.49 1.65 3fmdA1 ILE 698 HG13 0.01 -0.06 0.02 -0.04 1.21 1.14 3fmdA1 ILE 698 HG23 0.03 -0.00 -0.09 -0.04 0.93 0.83 3fmdA1 ILE 698 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 3fmdA1 VAL 699 H 0.06 0.15 0.19 -0.55 8.24 8.08 3fmdA1 VAL 699 HA 0.05 0.24 0.81 -0.75 4.13 4.48 3fmdA1 VAL 699 HB 0.11 -0.09 0.08 -0.04 2.12 2.18 3fmdA1 VAL 699 HG13 0.06 0.06 -0.09 -0.04 0.97 0.95 3fmdA1 VAL 699 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 3fmdA1 VAL 700 H 0.12 0.82 0.39 -0.55 8.24 9.02 3fmdA1 VAL 700 HA 0.13 0.08 0.87 -0.75 4.13 4.45 3fmdA1 VAL 700 HB 0.05 -0.00 0.07 -0.04 2.12 2.19 3fmdA1 VAL 700 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 3fmdA1 VAL 700 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.71 3fmdA1 PHE 701 H -0.00 0.25 0.20 -0.55 8.34 8.23 3fmdA1 PHE 701 HA 0.05 0.42 0.75 -0.75 4.62 5.08 3fmdA1 PHE 701 HB2 0.14 0.07 0.11 -0.04 3.15 3.42 3fmdA1 PHE 701 HB3 0.09 0.06 -0.17 -0.04 3.06 2.99 3fmdA1 PHE 701 HD2 0.14 0.04 -0.40 -0.04 7.28 7.02 3fmdA1 PHE 701 HE2 0.13 -0.07 -0.16 -0.04 7.38 7.24 3fmdA1 PHE 701 HZ 0.10 -0.03 -0.08 -0.04 7.32 7.26 3fmdA1 CYS 702 H 0.20 0.39 0.06 -0.55 8.50 8.60 3fmdA1 CYS 702 HA -0.20 0.10 0.86 -0.75 4.58 4.59 3fmdA1 CYS 702 HB2 -0.04 0.15 0.04 -0.04 2.97 3.08 3fmdA1 CYS 702 HB3 -0.01 0.05 0.18 -0.04 2.97 3.15 3fmdA1 ASP 703 H -0.27 0.19 0.06 -0.55 8.40 7.83 3fmdA1 ASP 703 HA 0.32 0.09 0.60 -0.75 4.63 4.88 3fmdA1 ASP 703 HB2 0.03 0.07 0.05 -0.04 2.71 2.82 3fmdA1 ASP 703 HB3 -0.03 0.02 0.20 -0.04 2.70 2.85 3fmdA1 VAL 704 H -0.48 0.29 0.22 -0.55 8.24 7.72 3fmdA1 VAL 704 HA -0.15 0.13 0.70 -0.75 4.13 4.05 3fmdA1 VAL 704 HB -0.32 -0.07 0.15 -0.04 2.12 1.84 3fmdA1 VAL 704 HG13 -0.30 0.06 -0.13 -0.04 0.97 0.55 3fmdA1 VAL 704 HG23 -1.36 0.04 -0.00 -0.04 0.95 -0.42 3fmdA1 SER 705 H 0.06 0.08 -0.27 -0.55 8.46 7.78 3fmdA1 SER 705 HA 0.33 0.11 0.23 -0.75 4.49 4.41 3fmdA1 SER 705 HB2 0.24 0.12 0.13 -0.04 3.95 4.40 3fmdA1 SER 705 HB3 0.51 -0.00 0.16 -0.04 3.93 4.55 3fmdA1 MET 706 H 0.07 0.02 -0.30 -0.55 8.47 7.71 3fmdA1 MET 706 HA 0.08 0.21 0.72 -0.75 4.52 4.77 3fmdA1 MET 706 HB2 0.05 -0.04 0.03 -0.04 2.15 2.15 3fmdA1 MET 706 HB3 0.04 -0.02 -0.04 -0.04 2.03 1.97 3fmdA1 MET 706 HG2 0.04 -0.01 -0.00 -0.04 2.63 2.62 3fmdA1 MET 706 HG3 0.04 0.01 0.05 -0.04 2.56 2.62 3fmdA1 MET 706 HE3 0.05 0.00 -0.01 -0.04 2.10 2.10 3fmdA1 ASP 707 H 0.08 0.31 -0.29 -0.55 8.40 7.95 3fmdA1 ASP 707 HA 0.02 -0.04 0.45 -0.75 4.63 4.31 3fmdA1 ASP 707 HB2 -0.06 -0.02 0.13 -0.04 2.71 2.72 3fmdA1 ASP 707 HB3 -0.00 0.14 0.13 -0.04 2.70 2.93 3fmdA1 GLU 708 H 0.04 0.06 0.21 -0.55 8.60 8.36 3fmdA1 GLU 708 HA 0.16 0.23 0.65 -0.75 4.29 4.58 3fmdA1 ASP 709 H -0.01 0.06 0.11 -0.55 8.40 8.02 3fmdA1 ASP 709 HA -0.02 0.11 0.16 -0.75 4.63 4.13 3fmdA1 ASP 709 HB2 -0.08 -0.03 0.07 -0.04 2.71 2.63 3fmdA1 ASP 709 HB3 -0.07 0.05 -0.02 -0.04 2.70 2.61 3fmdA1 LEU 710 H -0.23 0.08 -0.41 -0.55 8.37 7.25 3fmdA1 LEU 710 HA -0.39 0.02 0.25 -0.75 4.35 3.47 3fmdA1 LEU 710 HB2 -0.54 -0.06 0.03 -0.04 1.64 1.03 3fmdA1 LEU 710 HB3 -1.46 0.13 -0.07 -0.04 1.64 0.20 3fmdA1 LEU 710 HG -1.03 -0.00 -0.08 -0.04 1.64 0.49 3fmdA1 LEU 710 HD13 -0.76 -0.01 0.03 -0.04 0.93 0.15 3fmdA1 LEU 710 HD23 -0.64 0.02 -0.01 -0.04 0.89 0.22 3fmdA1 PHE 711 H -0.05 0.44 -0.36 -0.55 8.34 7.81 3fmdA1 PHE 711 HA 0.18 0.10 0.67 -0.75 4.62 4.82 3fmdA1 PHE 711 HB2 0.08 0.11 0.02 -0.04 3.15 3.33 3fmdA1 PHE 711 HB3 0.13 -0.04 0.10 -0.04 3.06 3.21 3fmdA1 PHE 711 HD2 0.16 0.07 -0.26 -0.04 7.28 7.20 3fmdA1 PHE 711 HE2 0.24 0.15 -0.01 -0.04 7.38 7.71 3fmdA1 PHE 711 HZ -0.21 -0.06 -0.08 -0.04 7.32 6.93 3fmdA1 THR 712 H 0.05 0.38 -0.29 -0.55 8.28 7.87 3fmdA1 THR 712 HA 0.09 0.21 0.82 -0.75 4.39 4.76 3fmdA1 THR 712 HB 0.03 -0.03 0.14 -0.04 4.32 4.42 3fmdA1 THR 712 HG23 0.10 0.03 -0.20 -0.04 1.22 1.10 3fmdA1 GLY 713 H 0.09 0.12 -0.12 -0.55 8.43 7.97 3fmdA1 GLY 713 HA2 -0.28 0.12 0.67 -0.51 4.01 4.01 3fmdA1 GLY 713 HA3 -0.37 -0.02 0.32 -0.51 4.01 3.43 3fmdA1 ASP 714 H -0.52 0.29 0.23 -0.55 8.40 7.86 3fmdA1 ASP 714 HA 0.09 0.09 0.60 -0.75 4.63 4.65 3fmdA1 ASP 714 HB2 0.02 -0.03 0.08 -0.04 2.71 2.75 3fmdA1 ASP 714 HB3 -0.02 0.14 -0.35 -0.04 2.70 2.42 3fmdA1 GLY 715 H 0.10 0.18 0.10 -0.55 8.43 8.26 3fmdA1 GLY 715 HA2 0.09 0.06 0.35 -0.51 4.01 3.99 3fmdA1 GLY 715 HA3 0.11 0.17 0.55 -0.51 4.01 4.33 3fmdA1 ASP 716 H 0.36 0.21 -0.29 -0.55 8.40 8.14 3fmdA1 ASP 716 HA 0.13 0.18 0.54 -0.75 4.63 4.73 3fmdA1 ASP 716 HB2 0.22 0.21 -0.18 -0.04 2.71 2.92 3fmdA1 ASP 716 HB3 0.06 -0.10 -0.05 -0.04 2.70 2.57 3fmdA1 TYR 717 H 0.17 0.28 0.10 -0.55 8.29 8.29 3fmdA1 TYR 717 HA 0.01 0.09 0.44 -0.75 4.56 4.34 3fmdA1 TYR 717 HB2 -0.02 0.08 0.11 -0.04 3.06 3.19 3fmdA1 TYR 717 HB3 0.02 0.02 0.05 -0.04 2.98 3.02 3fmdA1 TYR 717 HD2 -0.04 -0.00 0.03 -0.04 7.15 7.09 3fmdA1 TYR 717 HE2 -0.06 0.03 -0.16 -0.04 6.85 6.62 3fmdA1 GLN 718 H 0.01 0.10 -0.34 -0.55 8.47 7.69 3fmdA1 GLN 718 HA -0.79 0.06 0.34 -0.75 4.36 3.21 3fmdA1 GLN 718 HB2 -0.24 -0.01 0.04 -0.04 2.15 1.90 3fmdA1 GLN 718 HB3 -0.81 0.02 -0.04 -0.04 2.02 1.16 3fmdA1 GLN 718 HG2 -0.52 0.06 -0.31 -0.04 2.40 1.59 3fmdA1 GLN 718 HG3 -0.17 -0.04 -0.04 -0.04 2.39 2.10 3fmdA1 GLN 718 HE21 -0.05 0.02 -0.03 -0.04 6.97 6.87 3fmdA1 GLN 718 HE22 0.29 0.03 -0.06 -0.04 7.69 7.91 3fmdA1 PHE 719 H -0.12 0.45 -0.38 -0.55 8.34 7.74 3fmdA1 PHE 719 HA 0.16 0.09 0.31 -0.75 4.62 4.43 3fmdA1 PHE 719 HB2 0.08 0.07 -0.19 -0.04 3.15 3.07 3fmdA1 PHE 719 HB3 0.14 0.01 -0.11 -0.04 3.06 3.05 3fmdA1 PHE 719 HD2 0.20 0.00 -0.07 -0.04 7.28 7.37 3fmdA1 PHE 719 HE2 0.11 0.04 -0.04 -0.04 7.38 7.45 3fmdA1 PHE 719 HZ 0.08 0.02 -0.01 -0.04 7.32 7.37 3fmdA1 ASP 720 H 0.03 0.16 -0.18 -0.55 8.40 7.86 3fmdA1 ASP 720 HA 0.07 0.11 0.64 -0.75 4.63 4.69 3fmdA1 ASP 720 HB2 -0.04 0.20 0.14 -0.04 2.71 2.96 3fmdA1 ASP 720 HB3 0.03 -0.02 -0.03 -0.04 2.70 2.64 3fmdA1 ILE 721 H -0.62 0.41 -0.29 -0.55 8.25 7.20 3fmdA1 ILE 721 HA -0.54 0.01 0.31 -0.75 4.18 3.21 3fmdA1 ILE 721 HB -1.61 0.17 0.08 -0.04 1.89 0.49 3fmdA1 ILE 721 HG12 -1.22 0.10 -0.01 -0.04 1.49 0.32 3fmdA1 ILE 721 HG13 -1.68 -0.05 -0.10 -0.04 1.21 -0.66 3fmdA1 ILE 721 HG23 -1.72 -0.03 -0.17 -0.04 0.93 -1.03 3fmdA1 ILE 721 HD13 -0.97 -0.03 -0.10 -0.04 0.88 -0.26 3fmdA1 TYR 722 H -0.47 0.29 -0.19 -0.55 8.29 7.37 3fmdA1 TYR 722 HA 0.28 0.03 0.42 -0.75 4.56 4.53 3fmdA1 TYR 722 HB2 0.14 0.16 0.13 -0.04 3.06 3.44 3fmdA1 TYR 722 HB3 -0.01 -0.05 -0.04 -0.04 2.98 2.84 3fmdA1 TYR 722 HD2 0.22 0.05 0.10 -0.04 7.15 7.48 3fmdA1 TYR 722 HE2 0.18 -0.03 -0.02 -0.04 6.85 6.95 3fmdA1 ARG 723 H 0.23 0.28 -0.25 -0.55 8.46 8.18 3fmdA1 ARG 723 HA 0.32 0.04 0.42 -0.75 4.34 4.37 3fmdA1 ARG 723 HB2 0.12 0.10 0.23 -0.04 1.90 2.31 3fmdA1 ARG 723 HB3 0.11 -0.04 0.05 -0.04 1.80 1.87 3fmdA1 ARG 723 HG2 0.24 0.02 0.14 -0.04 1.67 2.03 3fmdA1 ARG 723 HG3 0.28 0.02 0.13 -0.04 1.67 2.06 3fmdA1 ARG 723 HD2 0.11 -0.08 0.05 -0.04 3.22 3.26 3fmdA1 ARG 723 HD3 0.14 0.14 0.09 -0.04 3.22 3.54 3fmdA1 LEU 724 H 0.00 0.60 -0.05 -0.55 8.37 8.38 3fmdA1 LEU 724 HA 0.00 0.03 0.43 -0.75 4.35 4.06 3fmdA1 LEU 724 HB2 -0.15 0.05 0.12 -0.04 1.64 1.61 3fmdA1 LEU 724 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.49 3fmdA1 LEU 724 HG -0.02 0.10 0.02 -0.04 1.64 1.70 3fmdA1 LEU 724 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 3fmdA1 LEU 724 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 3fmdA1 MET 725 H 0.05 0.68 -0.13 -0.55 8.47 8.53 3fmdA1 MET 725 HA -0.02 -0.02 0.52 -0.75 4.52 4.24 3fmdA1 MET 725 HB2 0.44 0.19 0.17 -0.04 2.15 2.91 3fmdA1 MET 725 HB3 0.21 -0.04 -0.01 -0.04 2.03 2.15 3fmdA1 MET 725 HG2 0.07 -0.13 0.07 -0.04 2.63 2.60 3fmdA1 MET 725 HG3 -0.02 0.16 0.04 -0.04 2.56 2.70 3fmdA1 MET 725 HE3 0.66 0.05 -0.01 -0.04 2.10 2.76 3fmdA1 LYS 726 H 0.18 0.48 -0.22 -0.55 8.42 8.31 3fmdA1 LYS 726 HA -0.31 -0.07 0.32 -0.75 4.32 3.51 3fmdA1 LYS 726 HB2 0.16 0.05 0.09 -0.04 1.87 2.12 3fmdA1 LYS 726 HB3 -0.03 0.17 0.16 -0.04 1.79 2.05 3fmdA1 LYS 726 HG2 -0.16 0.00 -0.17 -0.04 1.46 1.09 3fmdA1 LYS 726 HG3 -0.09 -0.11 0.03 -0.04 1.46 1.26 3fmdA1 LYS 726 HD2 -1.69 0.00 -0.02 -0.04 1.69 -0.05 3fmdA1 LYS 726 HD3 -0.48 0.02 -0.01 -0.04 1.68 1.17 3fmdA1 LYS 726 HE2 -0.19 -0.02 -0.03 -0.04 2.99 2.72 3fmdA1 LYS 726 HE3 -0.16 -0.02 -0.00 -0.04 2.99 2.76 3fmdA1 LYS 727 H -0.04 0.48 -0.13 -0.55 8.42 8.18 3fmdA1 LYS 727 HA -0.09 0.04 0.52 -0.75 4.32 4.03 3fmdA1 LYS 727 HB2 -0.03 0.02 0.11 -0.04 1.87 1.93 3fmdA1 LYS 727 HB3 -0.03 0.10 0.19 -0.04 1.79 2.01 3fmdA1 LYS 727 HG2 -0.05 0.02 -0.15 -0.04 1.46 1.23 3fmdA1 LYS 727 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 3fmdA1 GLU 728 H -0.10 0.51 -0.14 -0.55 8.60 8.31 3fmdA1 GLU 728 HA -0.13 0.03 0.38 -0.75 4.29 3.81 3fmdA1 GLU 728 HB2 0.04 -0.01 0.11 -0.04 2.09 2.18 3fmdA1 GLU 728 HB3 -0.10 0.09 0.22 -0.04 1.99 2.16 3fmdA1 GLU 728 HG2 0.11 -0.15 -0.03 -0.04 2.34 2.23 3fmdA1 GLU 728 HG3 -0.27 0.04 -0.23 -0.04 2.34 1.84 3fmdA1 ASN 729 H -0.43 0.45 -0.22 -0.55 8.53 7.79 3fmdA1 ASN 729 HA -1.11 0.19 0.60 -0.75 4.76 3.69 3fmdA1 ASN 729 HB2 -0.63 0.10 0.04 -0.04 2.88 2.34 3fmdA1 ASN 729 HB3 -0.74 -0.03 -0.04 -0.04 2.79 1.94 3fmdA1 ASN 729 HD21 -3.44 -0.07 -0.23 -0.04 7.03 3.25 3fmdA1 ASN 729 HD22 -1.06 0.00 -0.12 -0.04 7.74 6.52 3fmdA1 ASN 730 H -0.27 0.35 -0.51 -0.55 8.53 7.55 3fmdA1 ASN 730 HA -0.15 0.10 0.34 -0.75 4.76 4.29 3fmdA1 ASN 730 HB2 -0.12 0.06 0.06 -0.04 2.88 2.84 3fmdA1 ASN 730 HB3 -0.09 -0.05 0.19 -0.04 2.79 2.80 3fmdA1 ASN 730 HD21 -0.09 0.01 -0.06 -0.04 7.03 6.85 3fmdA1 ASN 730 HD22 -0.13 -0.01 -0.36 -0.04 7.74 7.20 3fmdA1 ASN 731 H -0.36 0.24 -0.24 -0.55 8.53 7.62 3fmdA1 ASN 731 HA -0.22 -0.06 0.20 -0.75 4.76 3.93 3fmdA1 ASN 731 HB2 -0.05 -0.01 -0.24 -0.04 2.88 2.54 3fmdA1 ASN 731 HB3 0.01 0.10 0.18 -0.04 2.79 3.04 3fmdA1 ASN 731 HD21 0.10 0.43 0.20 -0.04 7.03 7.72 3fmdA1 ASN 731 HD22 0.06 -0.03 0.07 -0.04 7.74 7.80 3fmdA1 ARG 732 H -0.40 0.57 -0.40 -0.55 8.46 7.67 3fmdA1 ARG 732 HA 0.01 0.06 0.92 -0.75 4.34 4.58 3fmdA1 ARG 732 HB2 -0.11 0.25 0.17 -0.04 1.90 2.17 3fmdA1 ARG 732 HB3 -0.05 -0.15 0.10 -0.04 1.80 1.66 3fmdA1 ARG 732 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.58 3fmdA1 ARG 732 HG3 -0.04 0.20 -0.21 -0.04 1.67 1.57 3fmdA1 ARG 732 HD2 -0.01 -0.08 0.01 -0.04 3.22 3.10 3fmdA1 ARG 732 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 3fmdA1 TRP 733 H 0.31 0.19 0.02 -0.55 7.97 7.94 3fmdA1 TRP 733 HA 0.03 0.16 0.23 -0.75 4.62 4.28 3fmdA1 TRP 733 HB2 0.30 -0.10 0.05 -0.04 3.23 3.44 3fmdA1 TRP 733 HB3 0.26 0.16 0.09 -0.04 3.23 3.70 3fmdA1 TRP 733 HD1 0.11 0.11 -0.08 -0.04 7.22 7.32 3fmdA1 TRP 733 HE1 0.03 0.11 -0.13 -0.04 10.20 10.17 3fmdA1 TRP 733 HE3 0.17 0.08 0.01 -0.04 7.59 7.81 3fmdA1 TRP 733 HZ2 0.19 0.04 -0.08 -0.04 7.44 7.55 3fmdA1 TRP 733 HZ3 0.21 -0.01 -0.03 -0.04 7.13 7.26 3fmdA1 TRP 733 HH2 0.37 0.02 -0.05 -0.04 7.19 7.49 3fmdA1 GLY 734 H -0.18 -0.01 -0.33 -0.55 8.43 7.37 3fmdA1 GLY 734 HA2 -1.49 0.11 0.56 -0.51 4.01 2.68 3fmdA1 GLY 734 HA3 -0.54 -0.04 0.22 -0.51 4.01 3.14 3fmdA1 GLU 735 H -0.11 0.21 -0.23 -0.55 8.60 7.92 3fmdA1 GLU 735 HA -0.04 0.06 0.35 -0.75 4.29 3.91 3fmdA1 GLU 735 HB2 0.16 0.13 0.02 -0.04 2.09 2.36 3fmdA1 GLU 735 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.95 3fmdA1 GLU 735 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.24 3fmdA1 GLU 735 HG3 -0.03 -0.09 0.03 -0.04 2.34 2.21 3fmdA1 TYR 736 H -0.02 0.14 0.11 -0.55 8.29 7.98 3fmdA1 TYR 736 HA -0.03 0.18 0.78 -0.75 4.56 4.74 3fmdA1 TYR 736 HB2 -0.05 0.09 0.00 -0.04 3.06 3.06 3fmdA1 TYR 736 HB3 -0.11 -0.04 0.18 -0.04 2.98 2.97 3fmdA1 TYR 736 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.05 3fmdA1 TYR 736 HE2 0.03 0.04 -0.24 -0.04 6.85 6.64 3fmdA1 HIS 737 H 0.04 0.25 -0.06 -0.55 8.41 8.10 3fmdA1 HIS 737 HA -0.25 0.22 0.81 -0.75 4.63 4.65 3fmdA1 HIS 737 HB2 -0.11 0.02 0.09 -0.04 3.26 3.22 3fmdA1 HIS 737 HB3 -0.08 -0.08 0.08 -0.04 3.20 3.07 3fmdA1 HIS 737 HD2 -0.14 0.05 -0.44 -0.04 6.97 6.40 3fmdA1 HIS 737 HE1 -0.10 0.02 0.01 -0.04 7.75 7.64 3fmdA1 PRO 738 HA -0.02 0.08 0.49 -0.51 4.44 4.48 3fmdA1 PRO 738 HB2 0.02 -0.20 0.20 -0.04 2.28 2.25 3fmdA1 PRO 738 HB3 -0.07 0.12 0.12 -0.04 2.02 2.15 3fmdA1 PRO 738 HG2 -0.15 0.21 0.08 -0.04 2.03 2.13 3fmdA1 PRO 738 HG3 -0.32 0.06 0.04 -0.04 2.03 1.77 3fmdA1 PRO 738 HD2 -0.53 0.21 0.14 -0.04 3.68 3.45 3fmdA1 PRO 738 HD3 -2.03 0.16 -0.14 -0.04 3.65 1.60 3fmdA1 TYR 739 H 0.10 0.16 -0.46 -0.55 8.29 7.53 3fmdA1 TYR 739 HA 0.01 0.06 0.40 -0.75 4.56 4.27 3fmdA1 TYR 739 HB2 -0.02 0.10 0.09 -0.04 3.06 3.19 3fmdA1 TYR 739 HB3 -0.02 0.02 0.01 -0.04 2.98 2.95 3fmdA1 TYR 739 HD2 -0.02 0.01 -0.02 -0.04 7.15 7.07 3fmdA1 TYR 739 HE2 -0.04 0.11 0.02 -0.04 6.85 6.90 3fmdA1 SER 740 H 0.08 0.61 -0.15 -0.55 8.46 8.46 3fmdA1 SER 740 HA -0.05 0.06 0.31 -0.75 4.49 4.05 3fmdA1 SER 740 HB2 0.22 -0.03 0.09 -0.04 3.95 4.18 3fmdA1 SER 740 HB3 0.10 0.14 0.15 -0.04 3.93 4.28 3fmdA1 ASN 741 H 0.09 0.35 -0.29 -0.55 8.53 8.13 3fmdA1 ASN 741 HA 0.24 -0.02 0.46 -0.75 4.76 4.67 3fmdA1 ASN 741 HB2 0.13 0.07 0.18 -0.04 2.88 3.22 3fmdA1 ASN 741 HB3 0.16 0.01 0.05 -0.04 2.79 2.97 3fmdA1 ASN 741 HD21 0.18 0.47 0.24 -0.04 7.03 7.89 3fmdA1 ASN 741 HD22 0.19 -0.10 0.17 -0.04 7.74 7.95 3fmdA1 VAL 742 H -0.02 0.29 -0.17 -0.55 8.24 7.79 3fmdA1 VAL 742 HA -0.02 0.00 0.38 -0.75 4.13 3.74 3fmdA1 VAL 742 HB -0.43 0.21 0.08 -0.04 2.12 1.94 3fmdA1 VAL 742 HG13 -0.10 0.03 -0.16 -0.04 0.97 0.70 3fmdA1 VAL 742 HG23 0.10 -0.00 -0.26 -0.04 0.95 0.75 3fmdA1 LEU 743 H -0.35 0.52 -0.21 -0.55 8.37 7.79 3fmdA1 LEU 743 HA -0.30 0.05 0.34 -0.75 4.35 3.68 3fmdA1 LEU 743 HB2 -0.37 0.15 0.14 -0.04 1.64 1.51 3fmdA1 LEU 743 HB3 -0.53 -0.06 -0.02 -0.04 1.64 0.99 3fmdA1 LEU 743 HG -0.75 0.10 -0.07 -0.04 1.64 0.88 3fmdA1 LEU 743 HD13 -0.14 -0.01 -0.18 -0.04 0.93 0.56 3fmdA1 LEU 743 HD23 -0.24 -0.00 -0.04 -0.04 0.89 0.56 3fmdA1 TRP 744 H 0.04 0.46 -0.18 -0.55 7.97 7.74 3fmdA1 TRP 744 HA -0.07 0.00 0.35 -0.75 4.62 4.16 3fmdA1 TRP 744 HB2 -0.02 0.08 0.16 -0.04 3.23 3.41 3fmdA1 TRP 744 HB3 -0.03 0.06 0.02 -0.04 3.23 3.24 3fmdA1 TRP 744 HD1 -0.00 0.10 -0.08 -0.04 7.22 7.20 3fmdA1 TRP 744 HE1 0.03 0.19 -0.29 -0.04 10.20 10.08 3fmdA1 TRP 744 HE3 -0.31 0.12 -0.14 -0.04 7.59 7.22 3fmdA1 TRP 744 HZ2 -0.44 0.17 -0.14 -0.04 7.44 6.99 3fmdA1 TRP 744 HZ3 -1.39 -0.08 -0.17 -0.04 7.13 5.45 3fmdA1 TRP 744 HH2 -0.73 0.03 -0.10 -0.04 7.19 6.35 3fmdA1 LEU 745 H 0.14 0.53 -0.17 -0.55 8.37 8.33 3fmdA1 LEU 745 HA 0.18 0.02 0.42 -0.75 4.35 4.22 3fmdA1 LEU 745 HB2 0.06 0.09 0.13 -0.04 1.64 1.89 3fmdA1 LEU 745 HB3 0.15 -0.02 0.01 -0.04 1.64 1.74 3fmdA1 LEU 745 HG 0.15 0.07 0.02 -0.04 1.64 1.84 3fmdA1 LEU 745 HD13 0.13 -0.02 -0.10 -0.04 0.93 0.90 3fmdA1 LEU 745 HD23 0.14 0.01 -0.10 -0.04 0.89 0.90 3fmdA1 HIS 746 H 0.06 0.59 -0.25 -0.55 8.41 8.26 3fmdA1 HIS 746 HA -0.13 0.03 0.55 -0.75 4.63 4.33 3fmdA1 HIS 746 HB2 -0.18 0.07 0.05 -0.04 3.26 3.17 3fmdA1 HIS 746 HB3 -0.09 0.12 0.11 -0.04 3.20 3.30 3fmdA1 HIS 746 HD2 -0.40 -0.02 0.10 -0.04 6.97 6.61 3fmdA1 HIS 746 HE1 -0.31 -0.02 -0.04 -0.04 7.75 7.34 3fmdA1 TYR 747 H 0.10 0.62 -0.05 -0.55 8.29 8.40 3fmdA1 TYR 747 HA 0.13 -0.00 0.48 -0.75 4.56 4.42 3fmdA1 TYR 747 HB2 -0.59 -0.03 0.01 -0.04 3.06 2.41 3fmdA1 TYR 747 HB3 -0.19 0.16 0.15 -0.04 2.98 3.06 3fmdA1 TYR 747 HD2 0.02 0.10 -0.14 -0.04 7.15 7.09 3fmdA1 TYR 747 HE2 -0.04 -0.07 -0.00 -0.04 6.85 6.69 3fmdA1 LEU 748 H 0.18 0.48 -0.32 -0.55 8.37 8.16 3fmdA1 LEU 748 HA -0.21 -0.03 0.38 -0.75 4.35 3.73 3fmdA1 LEU 748 HB2 0.16 0.10 0.16 -0.04 1.64 2.03 3fmdA1 LEU 748 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.67 3fmdA1 LEU 748 HG 0.52 0.08 0.02 -0.04 1.64 2.21 3fmdA1 LEU 748 HD13 0.16 0.00 -0.11 -0.04 0.93 0.94 3fmdA1 LEU 748 HD23 0.23 -0.02 -0.13 -0.04 0.89 0.93 3fmdA1 THR 749 H 0.04 0.61 -0.07 -0.55 8.28 8.31 3fmdA1 THR 749 HA 0.10 0.01 0.44 -0.75 4.39 4.19 3fmdA1 THR 749 HB -0.01 0.10 0.17 -0.04 4.32 4.53 3fmdA1 THR 749 HG23 0.22 -0.03 -0.07 -0.04 1.22 1.30 3fmdA1 ASP 750 H -0.10 0.63 -0.23 -0.55 8.40 8.15 3fmdA1 ASP 750 HA -0.08 0.03 0.50 -0.75 4.63 4.32 3fmdA1 ASP 750 HB2 -0.17 0.11 0.13 -0.04 2.71 2.75 3fmdA1 ASP 750 HB3 -0.16 0.16 0.15 -0.04 2.70 2.81 3fmdA1 LYS 751 H -0.30 0.45 -0.22 -0.55 8.42 7.79 3fmdA1 LYS 751 HA -0.31 0.00 0.48 -0.75 4.32 3.74 3fmdA1 LYS 751 HB2 -0.29 0.14 0.16 -0.04 1.87 1.84 3fmdA1 LYS 751 HB3 -0.27 -0.03 -0.04 -0.04 1.79 1.41 3fmdA1 LYS 751 HG2 -0.99 0.13 0.06 -0.04 1.46 0.61 3fmdA1 LYS 751 HG3 -1.13 -0.11 0.01 -0.04 1.46 0.19 3fmdA1 LYS 751 HD2 -2.32 0.02 0.01 -0.04 1.69 -0.64 3fmdA1 LYS 751 HD3 -0.76 0.03 0.03 -0.04 1.68 0.94 3fmdA1 LYS 751 HE2 -1.18 -0.10 0.01 -0.04 2.99 1.68 3fmdA1 LYS 751 HE3 -1.00 0.05 0.02 -0.04 2.99 2.02 3fmdA1 MET 752 H -0.03 0.58 -0.09 -0.55 8.47 8.39 3fmdA1 MET 752 HA 0.09 0.00 0.41 -0.75 4.52 4.27 3fmdA1 MET 752 HB2 0.08 0.18 0.15 -0.04 2.15 2.53 3fmdA1 MET 752 HB3 0.16 -0.08 -0.01 -0.04 2.03 2.06 3fmdA1 MET 752 HG2 0.08 0.17 0.02 -0.04 2.63 2.86 3fmdA1 MET 752 HG3 0.11 -0.01 -0.01 -0.04 2.56 2.62 3fmdA1 MET 752 HE3 0.10 0.01 -0.04 -0.04 2.10 2.14 3fmdA1 LEU 753 H -0.03 0.35 -0.36 -0.55 8.37 7.78 3fmdA1 LEU 753 HA 0.07 0.06 0.52 -0.75 4.35 4.24 3fmdA1 LEU 753 HB2 -0.15 0.07 0.10 -0.04 1.64 1.62 3fmdA1 LEU 753 HB3 -0.10 -0.04 0.07 -0.04 1.64 1.53 3fmdA1 LEU 753 HG 0.02 0.04 -0.05 -0.04 1.64 1.60 3fmdA1 LEU 753 HD13 -0.10 0.00 -0.12 -0.04 0.93 0.67 3fmdA1 LEU 753 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.78 3fmdA1 LYS 754 H -0.07 0.23 -0.15 -0.55 8.42 7.87 3fmdA1 LYS 754 HA -0.04 0.23 1.09 -0.75 4.32 4.85 3fmdA1 LYS 754 HB2 -0.13 0.05 0.07 -0.04 1.87 1.82 3fmdA1 LYS 754 HB3 -0.08 -0.07 0.05 -0.04 1.79 1.65 3fmdA1 LYS 754 HG2 -0.11 0.03 -0.08 -0.04 1.46 1.26 3fmdA1 LYS 754 HG3 -0.17 0.00 -0.12 -0.04 1.46 1.13 3fmdA1 LYS 754 HD2 -0.15 -0.05 -0.02 -0.04 1.69 1.43 3fmdA1 LYS 754 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.49 3fmdA1 LYS 754 HE2 -0.15 0.01 -0.02 -0.04 2.99 2.79 3fmdA1 LYS 754 HE3 -0.28 0.01 -0.01 -0.04 2.99 2.66 3fmdA1 GLN 755 H -0.04 0.60 0.18 -0.55 8.47 8.65 3fmdA1 GLN 755 HA 0.02 0.21 0.93 -0.75 4.36 4.77 3fmdA1 GLN 755 HB2 -0.10 0.00 0.13 -0.04 2.15 2.14 3fmdA1 GLN 755 HB3 0.22 0.00 0.19 -0.04 2.02 2.38 3fmdA1 GLN 755 HG2 -0.04 0.00 -0.20 -0.04 2.40 2.12 3fmdA1 GLN 755 HG3 -0.18 -0.05 -0.16 -0.04 2.39 1.96 3fmdA1 GLN 755 HE21 -0.16 -0.06 0.03 -0.04 6.97 6.73 3fmdA1 GLN 755 HE22 -0.20 -0.01 -0.02 -0.04 7.69 7.42 3fmdA1 MET 756 H -0.04 0.16 -0.06 -0.55 8.47 7.98 3fmdA1 MET 756 HA -0.13 0.27 0.97 -0.75 4.52 4.87 3fmdA1 MET 756 HB2 -0.47 0.09 0.13 -0.04 2.15 1.86 3fmdA1 MET 756 HB3 -0.91 -0.01 -0.03 -0.04 2.03 1.04 3fmdA1 MET 756 HG2 0.00 0.08 -0.00 -0.04 2.63 2.67 3fmdA1 MET 756 HG3 -0.04 -0.10 0.04 -0.04 2.56 2.42 3fmdA1 MET 756 HE3 0.34 -0.03 -0.24 -0.04 2.10 2.12 3fmdA1 THR 757 H -0.19 0.45 0.14 -0.55 8.28 8.13 3fmdA1 THR 757 HA -0.09 0.09 0.78 -0.75 4.39 4.42 3fmdA1 THR 757 HB -0.07 -0.04 0.19 -0.04 4.32 4.36 3fmdA1 THR 757 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 3fmdA1 PHE 758 H 0.05 0.10 -0.02 -0.55 8.34 7.92 3fmdA1 PHE 758 HA 0.01 0.18 0.43 -0.75 4.62 4.48 3fmdA1 PHE 758 HB2 0.01 0.04 0.08 -0.04 3.15 3.23 3fmdA1 PHE 758 HB3 0.01 0.06 -0.06 -0.04 3.06 3.03 3fmdA1 PHE 758 HD2 0.01 0.01 -0.25 -0.04 7.28 7.01 3fmdA1 PHE 758 HE2 0.01 0.04 -0.07 -0.04 7.38 7.33 3fmdA1 PHE 758 HZ 0.02 0.05 -0.01 -0.04 7.32 7.33 3fmdA1 LYS 759 H 0.14 0.58 0.24 -0.55 8.42 8.83 3fmdA1 LYS 759 HA 0.05 0.09 0.43 -0.75 4.32 4.14 3fmdA1 LYS 759 HB2 0.06 -0.09 0.05 -0.04 1.87 1.85 3fmdA1 LYS 759 HB3 0.04 -0.08 0.05 -0.04 1.79 1.75 3fmdA1 LYS 759 HG2 0.02 0.09 0.04 -0.04 1.46 1.57 3fmdA1 LYS 759 HG3 0.03 0.05 -0.20 -0.04 1.46 1.31 3fmdA1 LYS 759 HD2 0.02 -0.07 -0.00 -0.04 1.69 1.60 3fmdA1 LYS 759 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3fmdA1 LYS 759 HE2 0.04 0.17 -0.29 -0.04 2.99 2.86 3fmdA1 LYS 759 HE3 0.04 -0.10 -0.09 -0.04 2.99 2.79 3fmdA1 THR 760 H 0.13 0.42 0.04 -0.55 8.28 8.32 3fmdA1 THR 760 HA 0.04 0.19 0.92 -0.75 4.39 4.78 3fmdA1 THR 760 HB 0.02 -0.07 0.12 -0.04 4.32 4.35 3fmdA1 THR 760 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 3fmdA1 LYS 761 H 0.02 0.11 0.14 -0.55 8.42 8.14 3fmdA1 LYS 761 HA 0.03 0.18 0.64 -0.75 4.32 4.42 3fmdA1 LYS 761 HB2 0.01 -0.04 0.04 -0.04 1.87 1.83 3fmdA1 LYS 761 HB3 0.01 0.03 -0.05 -0.04 1.79 1.73 3fmdA1 LYS 761 HG2 0.02 0.00 -0.04 -0.04 1.46 1.41 3fmdA1 LYS 761 HG3 0.02 0.02 -0.01 -0.04 1.46 1.44 3fmdA1 LYS 761 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 3fmdA1 LYS 761 HD3 0.04 0.07 -0.15 -0.04 1.68 1.61 3fmdA1 LYS 761 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 3fmdA1 LYS 761 HE3 0.03 0.00 -0.04 -0.04 2.99 2.93 3fmdA1 CYS 762 H -0.01 0.25 0.09 -0.55 8.50 8.29 3fmdA1 CYS 762 HA -0.05 -0.04 0.57 -0.75 4.58 4.30 3fmdA1 CYS 762 HB2 -0.07 0.04 0.12 -0.04 2.97 3.02 3fmdA1 CYS 762 HB3 -0.03 0.07 0.23 -0.04 2.97 3.20 3fmdA1 ASN 763 H -0.02 0.26 0.12 -0.55 8.53 8.35 3fmdA1 ASN 763 HA -0.01 0.26 0.84 -0.75 4.76 5.10 3fmdA1 ASN 763 HB2 -0.00 0.03 0.11 -0.04 2.88 2.97 3fmdA1 ASN 763 HB3 -0.00 -0.01 -0.25 -0.04 2.79 2.48 3fmdA1 ASN 763 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 3fmdA1 ASN 763 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 3fmdA1 THR 764 H -0.02 0.05 0.07 -0.55 8.28 7.83 3fmdA1 THR 764 HA -0.01 0.34 0.90 -0.75 4.39 4.87 3fmdA1 THR 764 HB -0.01 0.09 0.15 -0.04 4.32 4.51 3fmdA1 THR 764 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.13 3fmdA1 PRO 765 HA -0.01 0.11 0.42 -0.51 4.44 4.45 3fmdA1 PRO 765 HB2 -0.01 0.03 0.09 -0.04 2.28 2.34 3fmdA1 PRO 765 HB3 -0.01 0.09 0.10 -0.04 2.02 2.17 3fmdA1 PRO 765 HG2 -0.01 0.09 0.11 -0.04 2.03 2.18 3fmdA1 PRO 765 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 3fmdA1 PRO 765 HD2 -0.01 0.09 0.24 -0.04 3.68 3.97 3fmdA1 PRO 765 HD3 -0.01 0.24 0.23 -0.04 3.65 4.07 3fmdA1 ALA 766 H -0.01 0.16 -0.09 -0.55 8.40 7.91 3fmdA1 ALA 766 HA -0.02 0.14 0.47 -0.75 4.34 4.18 3fmdA1 ALA 766 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3fmdA1 MET 767 H -0.03 0.08 -0.26 -0.55 8.47 7.73 3fmdA1 MET 767 HA -0.05 0.07 0.50 -0.75 4.52 4.28 3fmdA1 MET 767 HB2 -0.04 0.01 0.12 -0.04 2.15 2.20 3fmdA1 MET 767 HB3 -0.05 -0.03 0.09 -0.04 2.03 2.00 3fmdA1 MET 767 HG2 -0.08 0.12 0.04 -0.04 2.63 2.67 3fmdA1 MET 767 HG3 -0.11 -0.00 0.06 -0.04 2.56 2.47 3fmdA1 MET 767 HE3 -0.04 0.04 -0.01 -0.04 2.10 2.05 3fmdA1 LYS 768 H -0.03 0.61 -0.09 -0.55 8.42 8.35 3fmdA1 LYS 768 HA -0.04 0.04 0.47 -0.75 4.32 4.04 3fmdA1 LYS 768 HB2 -0.02 0.07 0.14 -0.04 1.87 2.01 3fmdA1 LYS 768 HB3 -0.02 0.00 0.03 -0.04 1.79 1.76 3fmdA1 LYS 768 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 3fmdA1 LYS 768 HG3 -0.02 -0.06 -0.14 -0.04 1.46 1.19 3fmdA1 LYS 768 HD2 -0.01 -0.08 -0.26 -0.04 1.69 1.30 3fmdA1 LYS 768 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 3fmdA1 LYS 768 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 3fmdA1 LYS 768 HE3 -0.01 -0.04 -0.14 -0.04 2.99 2.76 3fmdA1 GLN 769 H -0.02 0.51 -0.17 -0.55 8.47 8.23 3fmdA1 GLN 769 HA -0.02 0.03 0.40 -0.75 4.36 4.02 3fmdA1 GLN 769 HB2 -0.01 0.03 0.11 -0.04 2.15 2.23 3fmdA1 GLN 769 HB3 -0.02 0.09 0.16 -0.04 2.02 2.21 3fmdA1 GLN 769 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.34 3fmdA1 GLN 769 HG3 -0.02 0.01 -0.18 -0.04 2.39 2.16 3fmdA1 GLN 769 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 3fmdA1 GLN 769 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.66 3fmdA1 ILE 770 H -0.04 0.40 -0.15 -0.55 8.25 7.92 3fmdA1 ILE 770 HA -0.04 0.08 0.43 -0.75 4.18 3.89 3fmdA1 ILE 770 HB -0.06 0.01 0.10 -0.04 1.89 1.90 3fmdA1 ILE 770 HG12 -0.03 0.06 0.04 -0.04 1.49 1.51 3fmdA1 ILE 770 HG13 -0.03 0.13 0.09 -0.04 1.21 1.36 3fmdA1 ILE 770 HG23 -0.07 -0.02 -0.23 -0.04 0.93 0.57 3fmdA1 ILE 770 HD13 -0.03 -0.04 -0.02 -0.04 0.88 0.75 3fmdA1 LYS 771 H -0.06 0.45 -0.24 -0.55 8.42 8.02 3fmdA1 LYS 771 HA -0.06 0.01 0.41 -0.75 4.32 3.92 3fmdA1 LYS 771 HB2 -0.07 -0.01 0.17 -0.04 1.87 1.91 3fmdA1 LYS 771 HB3 -0.04 0.18 0.17 -0.04 1.79 2.06 3fmdA1 LYS 771 HG2 -0.03 -0.02 -0.10 -0.04 1.46 1.27 3fmdA1 LYS 771 HG3 -0.05 -0.01 0.07 -0.04 1.46 1.43 3fmdA1 LYS 771 HD2 -0.04 -0.05 0.05 -0.04 1.69 1.61 3fmdA1 LYS 771 HD3 -0.03 0.01 0.02 -0.04 1.68 1.65 3fmdA1 LYS 771 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 3fmdA1 LYS 771 HE3 -0.01 0.03 0.05 -0.04 2.99 3.02 3fmdA1 ARG 772 H -0.02 0.48 -0.09 -0.55 8.46 8.27 3fmdA1 ARG 772 HA -0.00 0.03 0.47 -0.75 4.34 4.08 3fmdA1 ARG 772 HB2 -0.01 0.12 0.17 -0.04 1.90 2.14 3fmdA1 ARG 772 HB3 0.00 -0.04 -0.02 -0.04 1.80 1.70 3fmdA1 ARG 772 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 3fmdA1 ARG 772 HG3 -0.01 0.09 0.06 -0.04 1.67 1.77 3fmdA1 ARG 772 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3fmdA1 ARG 772 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 3fmdA1 LYS 773 H -0.02 0.61 -0.11 -0.55 8.42 8.34 3fmdA1 LYS 773 HA 0.01 -0.00 0.50 -0.75 4.32 4.08 3fmdA1 LYS 773 HB2 -0.05 0.13 0.19 -0.04 1.87 2.10 3fmdA1 LYS 773 HB3 -0.07 -0.04 -0.00 -0.04 1.79 1.64 3fmdA1 LYS 773 HG2 -0.02 0.14 0.02 -0.04 1.46 1.56 3fmdA1 LYS 773 HG3 -0.04 0.04 -0.00 -0.04 1.46 1.42 3fmdA1 LYS 773 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.56 3fmdA1 LYS 773 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 3fmdA1 LYS 773 HE2 -0.04 0.15 -0.15 -0.04 2.99 2.92 3fmdA1 LYS 773 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.85 3fmdA1 ILE 774 H -0.02 0.51 -0.18 -0.55 8.25 8.02 3fmdA1 ILE 774 HA 0.02 0.02 0.58 -0.75 4.18 4.05 3fmdA1 ILE 774 HB -0.00 0.11 0.12 -0.04 1.89 2.08 3fmdA1 ILE 774 HG12 -0.07 -0.04 -0.00 -0.04 1.49 1.33 3fmdA1 ILE 774 HG13 -0.07 0.09 0.04 -0.04 1.21 1.23 3fmdA1 ILE 774 HG23 0.09 -0.02 -0.06 -0.04 0.93 0.90 3fmdA1 ILE 774 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 3fmdA1 GLN 775 H 0.03 0.52 -0.09 -0.55 8.47 8.37 3fmdA1 GLN 775 HA 0.05 0.02 0.51 -0.75 4.36 4.19 3fmdA1 GLN 775 HB2 0.02 0.08 0.20 -0.04 2.15 2.41 3fmdA1 GLN 775 HB3 0.01 -0.04 0.05 -0.04 2.02 1.99 3fmdA1 GLN 775 HG2 -0.04 -0.03 0.05 -0.04 2.40 2.34 3fmdA1 GLN 775 HG3 -0.01 0.15 0.11 -0.04 2.39 2.60 3fmdA1 GLN 775 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 3fmdA1 GLN 775 HE22 -0.03 0.03 0.01 -0.04 7.69 7.67 3fmdA1 GLU 776 H 0.07 0.73 -0.06 -0.55 8.60 8.78 3fmdA1 GLU 776 HA 0.10 0.01 0.44 -0.75 4.29 4.09 3fmdA1 GLU 776 HB2 0.10 0.12 0.17 -0.04 2.09 2.44 3fmdA1 GLU 776 HB3 0.13 -0.07 -0.04 -0.04 1.99 1.98 3fmdA1 GLU 776 HG2 0.05 -0.04 0.02 -0.04 2.34 2.33 3fmdA1 GLU 776 HG3 0.04 0.14 0.06 -0.04 2.34 2.54 3fmdA1 PHE 777 H 0.21 0.53 -0.24 -0.55 8.34 8.29 3fmdA1 PHE 777 HA -0.15 -0.06 0.42 -0.75 4.62 4.08 3fmdA1 PHE 777 HB2 -0.19 0.15 0.21 -0.04 3.15 3.28 3fmdA1 PHE 777 HB3 -0.08 0.20 0.20 -0.04 3.06 3.34 3fmdA1 PHE 777 HD2 -0.90 -0.01 0.00 -0.04 7.28 6.34 3fmdA1 PHE 777 HE2 -0.35 -0.00 -0.04 -0.04 7.38 6.94 3fmdA1 PHE 777 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.22 3fmdA1 HIS 778 H 0.22 0.59 -0.11 -0.55 8.41 8.56 3fmdA1 HIS 778 HA 0.01 -0.05 0.38 -0.75 4.63 4.21 3fmdA1 HIS 778 HB2 0.00 0.03 0.08 -0.04 3.26 3.34 3fmdA1 HIS 778 HB3 0.02 0.15 0.15 -0.04 3.20 3.48 3fmdA1 HIS 778 HD2 -0.25 -0.05 -0.19 -0.04 6.97 6.44 3fmdA1 HIS 778 HE1 -0.08 -0.02 -0.05 -0.04 7.75 7.56 3fmdA1 ARG 779 H 0.15 0.49 -0.27 -0.55 8.46 8.28 3fmdA1 ARG 779 HA 0.09 0.03 0.46 -0.75 4.34 4.17 3fmdA1 ARG 779 HB2 0.10 0.12 0.11 -0.04 1.90 2.18 3fmdA1 ARG 779 HB3 0.07 -0.06 0.07 -0.04 1.80 1.83 3fmdA1 ARG 779 HG2 0.12 -0.05 0.01 -0.04 1.67 1.71 3fmdA1 ARG 779 HG3 0.12 0.17 0.02 -0.04 1.67 1.94 3fmdA1 ARG 779 HD2 0.05 -0.03 0.00 -0.04 3.22 3.20 3fmdA1 ARG 779 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.16 3fmdA1 THR 780 H 0.04 0.31 -0.27 -0.55 8.28 7.82 3fmdA1 THR 780 HA 0.08 0.17 0.92 -0.75 4.39 4.81 3fmdA1 THR 780 HB 0.28 -0.08 -0.01 -0.04 4.32 4.47 3fmdA1 THR 780 HG23 0.10 -0.01 -0.16 -0.04 1.22 1.11 3fmdA1 MET 781 H -0.13 0.55 0.15 -0.55 8.47 8.50 3fmdA1 MET 781 HA -0.07 0.01 0.23 -0.75 4.52 3.94 3fmdA1 MET 781 HB2 -0.57 -0.09 0.05 -0.04 2.15 1.50 3fmdA1 MET 781 HB3 -1.09 0.06 0.13 -0.04 2.03 1.08 3fmdA1 MET 781 HG2 -0.25 0.11 0.11 -0.04 2.63 2.56 3fmdA1 MET 781 HG3 -0.26 -0.04 -0.15 -0.04 2.56 2.06 3fmdA1 MET 781 HE3 -0.35 0.01 -0.25 -0.04 2.10 1.47 3fmdA1 LEU 782 H -0.13 0.17 -0.35 -0.55 8.37 7.51 3fmdA1 LEU 782 HA 0.01 0.05 0.38 -0.75 4.35 4.04 3fmdA1 LEU 782 HB2 -0.15 0.06 -0.05 -0.04 1.64 1.45 3fmdA1 LEU 782 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 3fmdA1 LEU 782 HG -0.79 -0.01 -0.03 -0.04 1.64 0.77 3fmdA1 LEU 782 HD13 -0.47 0.01 -0.03 -0.04 0.93 0.40 3fmdA1 LEU 782 HD23 -0.32 -0.01 -0.10 -0.04 0.89 0.42 3fmdA1 ASN 783 H 0.17 0.48 -0.44 -0.55 8.53 8.19 3fmdA1 ASN 783 HA 0.01 0.15 0.76 -0.75 4.76 4.92 3fmdA1 ASN 783 HB2 0.04 0.18 0.12 -0.04 2.88 3.17 3fmdA1 ASN 783 HB3 -0.11 -0.06 0.18 -0.04 2.79 2.76 3fmdA1 ASN 783 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 3fmdA1 ASN 783 HD22 0.03 0.05 0.08 -0.04 7.74 7.85 3fmdA1 PHE 784 H 0.40 0.38 -0.33 -0.55 8.34 8.23 3fmdA1 PHE 784 HA 0.06 0.16 0.78 -0.75 4.62 4.87 3fmdA1 PHE 784 HB2 0.10 0.15 0.06 -0.04 3.15 3.42 3fmdA1 PHE 784 HB3 0.11 -0.22 0.02 -0.04 3.06 2.93 3fmdA1 PHE 784 HD2 0.10 -0.02 -0.26 -0.04 7.28 7.05 3fmdA1 PHE 784 HE2 0.09 0.04 -0.23 -0.04 7.38 7.24 3fmdA1 PHE 784 HZ -0.09 -0.02 -0.12 -0.04 7.32 7.05 3fmdA1 SER 785 H 0.21 0.08 0.12 -0.55 8.46 8.32 3fmdA1 SER 785 HA 0.14 0.25 0.35 -0.75 4.49 4.48 3fmdA1 SER 785 HB2 0.06 0.00 0.09 -0.04 3.95 4.06 3fmdA1 SER 785 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 3fmdA1 SER 786 H 0.21 0.28 -0.02 -0.55 8.46 8.39 3fmdA1 SER 786 HA 0.11 0.27 0.47 -0.75 4.49 4.59 3fmdA1 SER 786 HB2 0.11 -0.02 0.09 -0.04 3.95 4.09 3fmdA1 SER 786 HB3 0.07 0.27 -0.34 -0.04 3.93 3.89 3fmdA1 ALA 787 H 0.13 0.26 0.14 -0.55 8.40 8.38 3fmdA1 ALA 787 HA 0.12 0.12 0.52 -0.75 4.34 4.34 3fmdA1 ALA 787 HB3 0.12 0.07 0.02 -0.04 1.41 1.58 3fmdA1 THR 788 H 0.13 0.10 -0.09 -0.55 8.28 7.87 3fmdA1 THR 788 HA 0.09 0.13 0.35 -0.75 4.39 4.21 3fmdA1 THR 788 HB 0.12 -0.06 0.01 -0.04 4.32 4.35 3fmdA1 THR 788 HG23 0.10 0.04 -0.16 -0.04 1.22 1.15 3fmdA1 ASP 789 H 0.15 0.00 -0.40 -0.55 8.40 7.61 3fmdA1 ASP 789 HA 0.18 0.13 0.35 -0.75 4.63 4.53 3fmdA1 ASP 789 HB2 0.16 0.00 0.06 -0.04 2.71 2.89 3fmdA1 ASP 789 HB3 0.28 -0.01 0.12 -0.04 2.70 3.04 3fmdA1 LEU 790 H 0.18 0.35 -0.17 -0.55 8.37 8.19 3fmdA1 LEU 790 HA -0.15 0.03 0.40 -0.75 4.35 3.88 3fmdA1 LEU 790 HB2 0.14 0.05 0.20 -0.04 1.64 1.99 3fmdA1 LEU 790 HB3 0.25 0.02 -0.04 -0.04 1.64 1.82 3fmdA1 LEU 790 HG 0.02 -0.02 0.04 -0.04 1.64 1.64 3fmdA1 LEU 790 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 3fmdA1 LEU 790 HD23 -0.66 0.01 0.05 -0.04 0.89 0.25 3fmdA1 LEU 791 H 0.13 0.53 -0.20 -0.55 8.37 8.29 3fmdA1 LEU 791 HA 0.01 0.03 0.28 -0.75 4.35 3.91 3fmdA1 LEU 791 HB2 -0.11 -0.06 -0.05 -0.04 1.64 1.38 3fmdA1 LEU 791 HB3 0.02 0.05 0.06 -0.04 1.64 1.74 3fmdA1 LEU 791 HG -0.00 0.08 -0.19 -0.04 1.64 1.49 3fmdA1 LEU 791 HD13 -0.49 -0.02 -0.05 -0.04 0.93 0.33 3fmdA1 LEU 791 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.64 3fmdA1 CYS 792 H 0.15 0.36 -0.22 -0.55 8.50 8.24 3fmdA1 CYS 792 HA 0.14 0.13 0.56 -0.75 4.58 4.66 3fmdA1 CYS 792 HB2 0.14 -0.00 0.06 -0.04 2.97 3.13 3fmdA1 CYS 792 HB3 0.12 -0.03 -0.01 -0.04 2.97 3.00 3fmdA1 GLN 793 H 0.23 0.28 -0.22 -0.55 8.47 8.22 3fmdA1 GLN 793 HA 0.16 0.19 0.87 -0.75 4.36 4.83 3fmdA1 GLN 793 HB2 0.50 0.03 0.01 -0.04 2.15 2.65 3fmdA1 GLN 793 HB3 0.25 -0.07 0.02 -0.04 2.02 2.18 3fmdA1 GLN 793 HG2 0.20 0.01 -0.03 -0.04 2.40 2.54 3fmdA1 GLN 793 HG3 0.15 -0.08 -0.03 -0.04 2.39 2.40 3fmdA1 GLN 793 HE21 0.08 0.01 -0.08 -0.04 6.97 6.93 3fmdA1 GLN 793 HE22 0.10 -0.06 -0.12 -0.04 7.69 7.58 3fmdA1 HIS 794 H 0.23 0.67 0.13 -0.55 8.41 8.90 3fmdA1 HIS 794 HA 0.07 0.02 0.38 -0.75 4.63 4.35 3fmdA1 HIS 794 HB2 -0.39 -0.02 0.20 -0.04 3.26 3.02 3fmdA1 HIS 794 HB3 -0.28 -0.02 0.08 -0.04 3.20 2.95 3fmdA1 HIS 794 HD2 -0.90 0.03 -0.07 -0.04 6.97 5.99 3fmdA1 HIS 794 HE1 0.07 0.06 -0.10 -0.04 7.75 7.73 3fmdA1 SER 795 H -0.37 0.13 0.17 -0.55 8.46 7.85 3fmdA1 SER 795 HA -0.02 0.13 0.37 -0.75 4.49 4.22 3fmdA1 SER 795 HB2 -0.03 0.01 0.04 -0.04 3.95 3.93 3fmdA1 SER 795 HB3 -0.09 0.05 0.12 -0.04 3.93 3.97 3fmdA1 LEU 796 H 0.39 0.02 -0.32 -0.55 8.37 7.92 3fmdA1 LEU 796 HA -0.19 0.04 0.35 -0.75 4.35 3.80 3fmdA1 LEU 796 HB2 -0.48 -0.01 0.05 -0.04 1.64 1.16 3fmdA1 LEU 796 HB3 -1.38 -0.00 -0.03 -0.04 1.64 0.19 3fmdA1 LEU 796 HG -0.77 0.06 -0.24 -0.04 1.64 0.65 3fmdA1 LEU 796 HD13 -0.24 0.00 -0.05 -0.04 0.93 0.60 3fmdA1 LEU 796 HD23 -1.33 -0.01 -0.06 -0.04 0.89 -0.55 3fmdA1 PHE 797 H -0.34 0.34 -0.42 -0.55 8.34 7.36 3fmdA1 PHE 797 HA -0.22 0.11 0.58 -0.75 4.62 4.34 3fmdA1 PHE 797 HB2 -0.10 0.20 -0.00 -0.04 3.15 3.21 3fmdA1 PHE 797 HB3 -0.30 -0.03 0.15 -0.04 3.06 2.84 3fmdA1 PHE 797 HD2 -0.51 0.16 -0.05 -0.04 7.28 6.85 3fmdA1 PHE 797 HE2 -0.26 -0.05 -0.24 -0.04 7.38 6.78 3fmdA1 PHE 797 HZ -0.29 -0.03 -0.13 -0.04 7.32 6.83 3fmdA1 LYS 798 H 0.01 0.36 -0.45 -0.55 8.42 7.78 3fmdA1 LYS 798 HA 0.09 0.20 0.52 -0.75 4.32 4.38 3fmdA1 LYS 798 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 3fmdA1 LYS 798 HB3 0.04 -0.04 0.03 -0.04 1.79 1.78 3fmdA1 LYS 798 HG2 0.09 0.07 -0.29 -0.04 1.46 1.30 3fmdA1 LYS 798 HG3 0.05 0.03 -0.12 -0.04 1.46 1.37 3fmdA1 LYS 798 HD2 0.03 -0.08 -0.07 -0.04 1.69 1.53 3fmdA1 LYS 798 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.59 3fmdA1 LYS 798 HE2 0.08 0.10 -0.50 -0.04 2.99 2.63 3fmdA1 LYS 798 HE3 0.06 -0.07 -0.08 -0.04 2.99 2.86