============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 4 1.040 19.951 -8.846 -21.702 -99.200 -91.000 TRP6 4 1.020 20.186 -6.508 -21.941 -99.200 -91.000 HIS 5 0.900 11.894 -7.159 -20.623 -99.200 -91.000 PHE 6 1.000 13.393 -8.389 -29.020 -99.200 -91.000 TYR 22 0.840 -0.442 9.089 -27.089 -99.200 -91.000 PHE 32 1.000 2.286 12.923 -28.361 -99.200 -91.000 TYR 42 0.840 -10.741 7.164 -30.617 -99.200 -91.000 TYR 47 0.840 -4.083 -0.201 -27.520 -99.200 -91.000 TRP 53 1.040 11.560 10.791 -29.215 -99.200 -91.000 TRP6 53 1.020 11.831 10.668 -26.864 -99.200 -91.000 HIS 57 0.900 24.067 13.980 -30.230 -99.200 -91.000 TYR 66 0.840 12.576 17.050 -35.915 -99.200 -91.000 TYR 68 0.840 11.747 11.239 -38.018 -99.200 -91.000 TYR 74 0.840 3.363 -6.133 -30.660 -99.200 -91.000 PHE 81 1.000 -1.783 -5.211 -21.668 -99.200 -91.000 TYR 90 0.840 19.481 7.998 -34.999 -99.200 -91.000 TYR 94 0.840 16.306 23.116 -41.486 -99.200 -91.000 HIS 96 0.900 20.126 14.189 -45.160 -99.200 -91.000 HIS 103 0.900 8.108 11.278 -41.823 -99.200 -91.000 PHE 112 1.000 24.635 3.977 -27.863 -99.200 -91.000 PHE 114 1.000 15.710 2.945 -30.356 -99.200 -91.000 PHE 126 1.000 10.599 1.875 -15.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ooxA1 ARG 449 HA 0.01 -0.06 0.13 -0.75 4.34 3.66 2ooxA1 ASN 450 H 0.03 0.23 0.01 -0.55 8.53 8.25 2ooxA1 ASN 450 HA 0.04 -0.03 0.53 -0.75 4.76 4.54 2ooxA1 ASN 450 HB2 0.05 0.05 -0.31 -0.04 2.88 2.63 2ooxA1 ASN 450 HB3 0.08 -0.06 -0.07 -0.04 2.79 2.70 2ooxA1 ASN 450 HD21 0.03 -0.04 0.03 -0.04 7.03 7.01 2ooxA1 ASN 450 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.68 2ooxA1 LYS 451 H 0.04 0.09 0.13 -0.55 8.42 8.13 2ooxA1 LYS 451 HA -0.01 0.07 -0.06 -0.75 4.32 3.55 2ooxA1 LYS 451 HB2 -0.04 -0.03 0.15 -0.04 1.87 1.90 2ooxA1 LYS 451 HB3 -0.24 0.01 0.02 -0.04 1.79 1.53 2ooxA1 LYS 451 HG2 -0.15 -0.01 0.01 -0.04 1.46 1.28 2ooxA1 LYS 451 HG3 -0.15 0.04 0.05 -0.04 1.46 1.36 2ooxA1 LYS 451 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.53 2ooxA1 LYS 451 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 2ooxA1 LYS 451 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 2ooxA1 LYS 451 HE3 -0.06 -0.00 -0.00 -0.04 2.99 2.88 2ooxA1 TRP 452 H 0.24 -0.01 -0.06 -0.55 7.97 7.59 2ooxA1 TRP 452 HA -0.12 0.12 0.69 -0.75 4.62 4.55 2ooxA1 TRP 452 HB2 -0.11 -0.03 0.04 -0.04 3.23 3.09 2ooxA1 TRP 452 HB3 -0.19 0.03 -0.01 -0.04 3.23 3.01 2ooxA1 TRP 452 HD1 -0.04 -0.04 0.02 -0.04 7.22 7.11 2ooxA1 TRP 452 HE1 -0.03 -0.01 -0.01 -0.04 10.20 10.10 2ooxA1 TRP 452 HE3 -0.19 0.07 0.04 -0.04 7.59 7.47 2ooxA1 TRP 452 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.34 2ooxA1 TRP 452 HZ3 -0.11 0.00 0.01 -0.04 7.13 7.00 2ooxA1 TRP 452 HH2 -0.05 -0.02 -0.00 -0.04 7.19 7.08 2ooxA1 HIS 453 H -0.20 0.30 0.25 -0.55 8.41 8.21 2ooxA1 HIS 453 HA 0.00 0.05 0.57 -0.75 4.63 4.50 2ooxA1 HIS 453 HB2 0.08 0.00 0.06 -0.04 3.26 3.36 2ooxA1 HIS 453 HB3 0.04 0.12 -0.10 -0.04 3.20 3.22 2ooxA1 HIS 453 HD2 -0.03 0.17 -0.05 -0.04 6.97 7.02 2ooxA1 HIS 453 HE1 0.07 -0.15 0.04 -0.04 7.75 7.66 2ooxA1 PHE 454 H 0.18 0.09 0.10 -0.55 8.34 8.16 2ooxA1 PHE 454 HA 0.10 0.05 0.68 -0.75 4.62 4.69 2ooxA1 PHE 454 HB2 0.10 0.00 0.08 -0.04 3.15 3.29 2ooxA1 PHE 454 HB3 0.10 -0.02 0.03 -0.04 3.06 3.14 2ooxA1 PHE 454 HD2 0.06 0.00 0.06 -0.04 7.28 7.36 2ooxA1 PHE 454 HE2 0.02 0.01 -0.00 -0.04 7.38 7.36 2ooxA1 PHE 454 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 2ooxA1 GLY 455 H 0.28 0.04 0.22 -0.55 8.43 8.43 2ooxA1 GLY 455 HA2 0.19 -0.04 0.47 -0.51 4.01 4.12 2ooxA1 GLY 455 HA3 0.24 0.01 0.16 -0.51 4.01 3.91 2ooxA1 VAL 456 H 0.17 0.45 0.31 -0.55 8.24 8.62 2ooxA1 VAL 456 HA 0.26 0.16 0.90 -0.75 4.13 4.70 2ooxA1 VAL 456 HB 0.13 -0.06 0.13 -0.04 2.12 2.28 2ooxA1 VAL 456 HG13 0.23 0.04 -0.03 -0.04 0.97 1.18 2ooxA1 VAL 456 HG23 0.06 -0.00 -0.09 -0.04 0.95 0.87 2ooxA1 ARG 457 H 0.21 0.13 0.15 -0.55 8.46 8.40 2ooxA1 ARG 457 HA 0.08 0.20 0.61 -0.75 4.34 4.47 2ooxA1 ARG 457 HB2 0.02 -0.04 0.13 -0.04 1.90 1.97 2ooxA1 ARG 457 HB3 -0.01 0.02 0.02 -0.04 1.80 1.79 2ooxA1 ARG 457 HG2 -0.15 0.03 0.03 -0.04 1.67 1.54 2ooxA1 ARG 457 HG3 -0.38 0.01 0.03 -0.04 1.67 1.29 2ooxA1 ARG 457 HD2 -0.11 -0.03 0.01 -0.04 3.22 3.05 2ooxA1 ARG 457 HD3 -0.14 -0.01 -0.01 -0.04 3.22 3.02 2ooxA1 CYS 458 H 0.12 0.58 0.41 -0.55 8.50 9.06 2ooxA1 CYS 458 HA 0.05 0.15 0.54 -0.75 4.58 4.57 2ooxA1 CYS 458 HB2 0.02 -0.04 -0.04 -0.04 2.97 2.87 2ooxA1 CYS 458 HB3 0.04 0.09 0.10 -0.04 2.97 3.15 2ooxA1 ARG 459 H 0.05 0.31 0.21 -0.55 8.46 8.47 2ooxA1 ARG 459 HA 0.25 0.41 0.95 -0.75 4.34 5.20 2ooxA1 ARG 459 HB2 0.03 -0.05 0.03 -0.04 1.90 1.87 2ooxA1 ARG 459 HB3 0.06 0.05 0.16 -0.04 1.80 2.02 2ooxA1 ARG 459 HG2 0.07 0.25 -0.52 -0.04 1.67 1.43 2ooxA1 ARG 459 HG3 0.02 -0.04 -0.24 -0.04 1.67 1.37 2ooxA1 ARG 459 HD2 0.02 0.06 -0.01 -0.04 3.22 3.25 2ooxA1 ARG 459 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2ooxA1 GLY 460 H 0.19 0.52 0.29 -0.55 8.43 8.89 2ooxA1 GLY 460 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 2ooxA1 GLY 460 HA3 0.01 0.16 0.98 -0.51 4.01 4.66 2ooxA1 ASP 461 H -0.05 0.27 0.17 -0.55 8.40 8.24 2ooxA1 ASP 461 HA 0.01 0.16 0.80 -0.75 4.63 4.84 2ooxA1 ASP 461 HB2 0.00 0.08 0.03 -0.04 2.71 2.78 2ooxA1 ASP 461 HB3 -0.03 -0.09 0.16 -0.04 2.70 2.70 2ooxA1 ALA 462 H -0.12 0.20 0.10 -0.55 8.40 8.04 2ooxA1 ALA 462 HA -0.56 0.08 0.34 -0.75 4.34 3.44 2ooxA1 ALA 462 HB3 -0.32 0.04 -0.00 -0.04 1.41 1.08 2ooxA1 PRO 463 HA 0.05 0.14 0.65 -0.51 4.44 4.77 2ooxA1 PRO 463 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 2ooxA1 PRO 463 HB3 -0.02 0.09 0.03 -0.04 2.02 2.07 2ooxA1 PRO 463 HG2 0.03 0.08 0.03 -0.04 2.03 2.13 2ooxA1 PRO 463 HG3 0.08 0.08 0.02 -0.04 2.03 2.16 2ooxA1 PRO 463 HD2 0.00 0.02 0.01 -0.04 3.68 3.67 2ooxA1 PRO 463 HD3 0.06 0.09 0.10 -0.04 3.65 3.86 2ooxA1 GLU 464 H -0.04 0.11 -0.25 -0.55 8.60 7.87 2ooxA1 GLU 464 HA -0.03 0.08 0.48 -0.75 4.29 4.07 2ooxA1 GLU 464 HB2 -0.04 0.02 0.15 -0.04 2.09 2.18 2ooxA1 GLU 464 HB3 -0.03 0.06 -0.00 -0.04 1.99 1.97 2ooxA1 GLU 464 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 2ooxA1 GLU 464 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.27 2ooxA1 ILE 465 H -0.11 0.38 -0.17 -0.55 8.25 7.79 2ooxA1 ILE 465 HA -0.06 0.07 0.43 -0.75 4.18 3.87 2ooxA1 ILE 465 HB -0.24 0.05 0.07 -0.04 1.89 1.72 2ooxA1 ILE 465 HG12 -0.12 0.02 -0.07 -0.04 1.49 1.28 2ooxA1 ILE 465 HG13 -0.17 0.04 -0.06 -0.04 1.21 0.98 2ooxA1 ILE 465 HG23 -0.10 -0.00 -0.16 -0.04 0.93 0.63 2ooxA1 ILE 465 HD13 -0.60 -0.04 -0.53 -0.04 0.88 -0.33 2ooxA1 LEU 466 H -0.01 0.52 -0.16 -0.55 8.37 8.18 2ooxA1 LEU 466 HA -0.05 0.00 0.39 -0.75 4.35 3.94 2ooxA1 LEU 466 HB2 0.14 0.06 0.14 -0.04 1.64 1.94 2ooxA1 LEU 466 HB3 0.01 0.10 0.12 -0.04 1.64 1.83 2ooxA1 LEU 466 HG 0.06 -0.02 -0.08 -0.04 1.64 1.57 2ooxA1 LEU 466 HD13 -0.04 0.00 0.00 -0.04 0.93 0.85 2ooxA1 LEU 466 HD23 -0.28 0.01 -0.08 -0.04 0.89 0.51 2ooxA1 LEU 467 H -0.00 0.41 -0.22 -0.55 8.37 8.01 2ooxA1 LEU 467 HA 0.07 0.04 0.46 -0.75 4.35 4.16 2ooxA1 LEU 467 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.65 2ooxA1 LEU 467 HB3 -0.01 0.06 0.19 -0.04 1.64 1.83 2ooxA1 LEU 467 HG -0.00 0.04 -0.25 -0.04 1.64 1.38 2ooxA1 LEU 467 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 2ooxA1 LEU 467 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 2ooxA1 ALA 468 H -0.01 0.52 -0.16 -0.55 8.40 8.20 2ooxA1 ALA 468 HA 0.01 -0.00 0.51 -0.75 4.34 4.10 2ooxA1 ALA 468 HB3 -0.00 0.03 0.13 -0.04 1.41 1.54 2ooxA1 VAL 469 H -0.05 0.68 -0.02 -0.55 8.24 8.30 2ooxA1 VAL 469 HA -0.04 -0.00 0.41 -0.75 4.13 3.75 2ooxA1 VAL 469 HB -0.23 0.11 0.11 -0.04 2.12 2.06 2ooxA1 VAL 469 HG13 -0.17 -0.02 -0.12 -0.04 0.97 0.62 2ooxA1 VAL 469 HG23 -0.05 0.05 -0.03 -0.04 0.95 0.88 2ooxA1 TYR 470 H -0.08 0.54 -0.24 -0.55 8.29 7.96 2ooxA1 TYR 470 HA -0.38 -0.01 0.36 -0.75 4.56 3.78 2ooxA1 TYR 470 HB2 -0.19 0.15 0.19 -0.04 3.06 3.17 2ooxA1 TYR 470 HB3 -0.29 -0.03 -0.04 -0.04 2.98 2.57 2ooxA1 TYR 470 HD2 -0.93 0.01 -0.04 -0.04 7.15 6.15 2ooxA1 TYR 470 HE2 -0.41 0.04 -0.02 -0.04 6.85 6.42 2ooxA1 ARG 471 H 0.03 0.55 -0.03 -0.55 8.46 8.46 2ooxA1 ARG 471 HA 0.03 0.01 0.44 -0.75 4.34 4.06 2ooxA1 ARG 471 HB2 0.02 0.09 0.14 -0.04 1.90 2.11 2ooxA1 ARG 471 HB3 0.02 -0.00 0.01 -0.04 1.80 1.79 2ooxA1 ARG 471 HG2 0.01 -0.06 0.06 -0.04 1.67 1.63 2ooxA1 ARG 471 HG3 0.01 0.21 0.04 -0.04 1.67 1.89 2ooxA1 ARG 471 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2ooxA1 ARG 471 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 2ooxA1 ALA 472 H 0.01 0.49 -0.34 -0.55 8.40 8.01 2ooxA1 ALA 472 HA 0.03 0.05 0.38 -0.75 4.34 4.04 2ooxA1 ALA 472 HB3 0.04 0.05 0.05 -0.04 1.41 1.51 2ooxA1 LEU 473 H -0.03 0.60 -0.01 -0.55 8.37 8.38 2ooxA1 LEU 473 HA -0.11 -0.03 0.43 -0.75 4.35 3.89 2ooxA1 LEU 473 HB2 -0.06 0.12 0.07 -0.04 1.64 1.73 2ooxA1 LEU 473 HB3 0.07 -0.04 -0.09 -0.04 1.64 1.53 2ooxA1 LEU 473 HG -0.04 0.13 0.01 -0.04 1.64 1.70 2ooxA1 LEU 473 HD13 -0.18 -0.02 -0.15 -0.04 0.93 0.54 2ooxA1 LEU 473 HD23 0.15 -0.03 -0.05 -0.04 0.89 0.92 2ooxA1 GLN 474 H 0.06 0.44 -0.41 -0.55 8.47 8.01 2ooxA1 GLN 474 HA 0.14 0.11 0.36 -0.75 4.36 4.22 2ooxA1 GLN 474 HB2 0.18 0.04 0.11 -0.04 2.15 2.44 2ooxA1 GLN 474 HB3 0.06 0.15 0.18 -0.04 2.02 2.37 2ooxA1 GLN 474 HG2 0.04 -0.01 -0.10 -0.04 2.40 2.29 2ooxA1 GLN 474 HG3 0.09 -0.01 0.06 -0.04 2.39 2.49 2ooxA1 GLN 474 HE21 0.03 -0.06 -0.00 -0.04 6.97 6.89 2ooxA1 GLN 474 HE22 0.03 0.06 -0.00 -0.04 7.69 7.74 2ooxA1 ARG 475 H 0.02 0.47 -0.06 -0.55 8.46 8.33 2ooxA1 ARG 475 HA 0.00 0.13 0.56 -0.75 4.34 4.28 2ooxA1 ARG 475 HB2 0.02 -0.05 0.13 -0.04 1.90 1.97 2ooxA1 ARG 475 HB3 0.02 -0.04 0.07 -0.04 1.80 1.80 2ooxA1 ARG 475 HG2 0.02 0.31 0.15 -0.04 1.67 2.12 2ooxA1 ARG 475 HG3 0.03 -0.03 0.03 -0.04 1.67 1.67 2ooxA1 ARG 475 HD2 0.02 -0.06 0.01 -0.04 3.22 3.15 2ooxA1 ARG 475 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.16 2ooxA1 ALA 476 H -0.03 0.47 -0.23 -0.55 8.40 8.06 2ooxA1 ALA 476 HA 0.06 0.05 0.56 -0.75 4.34 4.25 2ooxA1 ALA 476 HB3 0.06 -0.02 0.05 -0.04 1.41 1.46 2ooxA1 GLY 477 H -0.10 0.32 -0.60 -0.55 8.43 7.50 2ooxA1 GLY 477 HA2 -0.09 0.06 0.30 -0.51 4.01 3.78 2ooxA1 GLY 477 HA3 -0.07 0.03 0.65 -0.51 4.01 4.10 2ooxA1 ALA 478 H -0.50 0.47 0.06 -0.55 8.40 7.88 2ooxA1 ALA 478 HA -0.53 0.08 0.79 -0.75 4.34 3.93 2ooxA1 ALA 478 HB3 -1.66 -0.04 0.07 -0.04 1.41 -0.26 2ooxA1 GLN 479 H -0.36 0.50 0.42 -0.55 8.47 8.48 2ooxA1 GLN 479 HA -0.72 0.21 0.83 -0.75 4.36 3.92 2ooxA1 GLN 479 HB2 -0.28 -0.07 0.09 -0.04 2.15 1.85 2ooxA1 GLN 479 HB3 -0.32 -0.02 0.11 -0.04 2.02 1.74 2ooxA1 GLN 479 HG2 -0.32 0.04 0.03 -0.04 2.40 2.12 2ooxA1 GLN 479 HG3 -0.26 0.06 -0.19 -0.04 2.39 1.97 2ooxA1 GLN 479 HE21 -0.08 -0.05 -0.03 -0.04 6.97 6.78 2ooxA1 GLN 479 HE22 -0.12 0.07 -0.03 -0.04 7.69 7.57 2ooxA1 PHE 480 H -0.64 0.27 0.20 -0.55 8.34 7.62 2ooxA1 PHE 480 HA 0.03 0.21 1.01 -0.75 4.62 5.12 2ooxA1 PHE 480 HB2 0.17 0.16 -0.00 -0.04 3.15 3.44 2ooxA1 PHE 480 HB3 0.03 -0.01 -0.19 -0.04 3.06 2.85 2ooxA1 PHE 480 HD2 0.02 0.07 -0.38 -0.04 7.28 6.96 2ooxA1 PHE 480 HE2 -0.07 0.01 -0.13 -0.04 7.38 7.15 2ooxA1 PHE 480 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 2ooxA1 THR 481 H 0.23 0.46 0.33 -0.55 8.28 8.75 2ooxA1 THR 481 HA 0.13 0.06 0.70 -0.75 4.39 4.53 2ooxA1 THR 481 HB 0.10 0.05 0.16 -0.04 4.32 4.59 2ooxA1 THR 481 HG23 0.09 0.03 0.10 -0.04 1.22 1.40 2ooxA1 VAL 482 H 0.11 0.17 0.21 -0.55 8.24 8.18 2ooxA1 VAL 482 HA 0.12 0.19 0.80 -0.75 4.13 4.49 2ooxA1 VAL 482 HB 0.09 -0.05 -0.02 -0.04 2.12 2.10 2ooxA1 VAL 482 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 2ooxA1 VAL 482 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 2ooxA1 PRO 483 HA 0.08 0.07 0.51 -0.51 4.44 4.59 2ooxA1 PRO 483 HB2 0.20 -0.02 -0.08 -0.04 2.28 2.33 2ooxA1 PRO 483 HB3 0.04 -0.04 0.11 -0.04 2.02 2.09 2ooxA1 PRO 483 HG2 -0.16 0.00 0.07 -0.04 2.03 1.90 2ooxA1 PRO 483 HG3 -0.03 0.13 0.11 -0.04 2.03 2.20 2ooxA1 PRO 483 HD2 -0.06 0.08 0.19 -0.04 3.68 3.85 2ooxA1 PRO 483 HD3 0.03 0.19 0.21 -0.04 3.65 4.03 2ooxA1 LYS 484 H 0.09 0.15 0.15 -0.55 8.42 8.25 2ooxA1 LYS 484 HA 0.04 0.23 0.84 -0.75 4.32 4.67 2ooxA1 LYS 484 HB2 0.03 0.00 0.04 -0.04 1.87 1.90 2ooxA1 LYS 484 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 2ooxA1 LYS 484 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.37 2ooxA1 LYS 484 HG3 -0.01 0.03 0.07 -0.04 1.46 1.51 2ooxA1 LYS 484 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 2ooxA1 LYS 484 HD3 0.04 0.11 -0.30 -0.04 1.68 1.49 2ooxA1 LYS 484 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2ooxA1 LYS 484 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2ooxA1 PRO 485 HA -0.39 0.08 0.39 -0.51 4.44 4.01 2ooxA1 PRO 485 HB2 -0.34 -0.10 -0.22 -0.04 2.28 1.58 2ooxA1 PRO 485 HB3 -0.89 0.01 -0.38 -0.04 2.02 0.72 2ooxA1 PRO 485 HG2 -0.31 0.05 -0.01 -0.04 2.03 1.72 2ooxA1 PRO 485 HG3 -1.25 0.06 -0.08 -0.04 2.03 0.72 2ooxA1 PRO 485 HD2 -0.13 0.09 0.16 -0.04 3.68 3.76 2ooxA1 PRO 485 HD3 -0.05 0.27 0.13 -0.04 3.65 3.95 2ooxA1 VAL 486 H -0.13 0.61 0.20 -0.55 8.24 8.38 2ooxA1 VAL 486 HA -0.06 0.14 0.82 -0.75 4.13 4.27 2ooxA1 VAL 486 HB -0.03 0.01 0.21 -0.04 2.12 2.26 2ooxA1 VAL 486 HG13 -0.02 0.00 -0.02 -0.04 0.97 0.89 2ooxA1 VAL 486 HG23 -0.03 0.01 -0.00 -0.04 0.95 0.89 2ooxA1 ASN 487 H -0.07 0.25 0.03 -0.55 8.53 8.20 2ooxA1 ASN 487 HA -0.04 0.04 0.31 -0.75 4.76 4.31 2ooxA1 ASN 487 HB2 -0.03 -0.04 -0.24 -0.04 2.88 2.53 2ooxA1 ASN 487 HB3 -0.03 0.11 0.26 -0.04 2.79 3.10 2ooxA1 ASN 487 HD21 -0.02 0.00 0.02 -0.04 7.03 6.99 2ooxA1 ASN 487 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 2ooxA1 GLY 488 H -0.10 0.09 -0.22 -0.55 8.43 7.66 2ooxA1 GLY 488 HA2 -0.07 0.01 0.26 -0.51 4.01 3.70 2ooxA1 GLY 488 HA3 -0.05 0.20 0.62 -0.51 4.01 4.27 2ooxA1 LYS 489 H -0.09 0.27 -0.53 -0.55 8.42 7.51 2ooxA1 LYS 489 HA -0.06 0.19 1.01 -0.75 4.32 4.70 2ooxA1 TYR 490 H 0.12 0.16 0.14 -0.55 8.29 8.16 2ooxA1 TYR 490 HA -0.02 0.05 0.60 -0.75 4.56 4.44 2ooxA1 TYR 490 HB2 -0.03 -0.00 0.07 -0.04 3.06 3.05 2ooxA1 TYR 490 HB3 -0.06 0.06 -0.01 -0.04 2.98 2.94 2ooxA1 TYR 490 HD2 -0.03 -0.02 -0.09 -0.04 7.15 6.97 2ooxA1 TYR 490 HE2 -0.03 0.09 -0.18 -0.04 6.85 6.68 2ooxA1 ARG 491 H 0.11 0.15 0.17 -0.55 8.46 8.34 2ooxA1 ARG 491 HA 0.07 0.25 0.84 -0.75 4.34 4.74 2ooxA1 ARG 491 HB2 0.03 0.04 0.11 -0.04 1.90 2.04 2ooxA1 ARG 491 HB3 0.04 -0.12 0.18 -0.04 1.80 1.87 2ooxA1 ARG 491 HG2 0.03 0.02 0.02 -0.04 1.67 1.70 2ooxA1 ARG 491 HG3 0.02 0.07 -0.51 -0.04 1.67 1.21 2ooxA1 ARG 491 HD2 -0.00 0.05 0.02 -0.04 3.22 3.24 2ooxA1 ARG 491 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 2ooxA1 SER 492 H 0.07 0.22 0.16 -0.55 8.46 8.36 2ooxA1 SER 492 HA 0.17 0.11 0.40 -0.75 4.49 4.41 2ooxA1 SER 492 HB2 0.09 0.00 0.16 -0.04 3.95 4.15 2ooxA1 SER 492 HB3 0.12 0.07 -0.05 -0.04 3.93 4.02 2ooxA1 ASP 493 H 0.05 0.07 -0.25 -0.55 8.40 7.72 2ooxA1 ASP 493 HA 0.04 0.13 0.52 -0.75 4.63 4.58 2ooxA1 ASP 493 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 2ooxA1 ASP 493 HB3 0.03 -0.00 0.08 -0.04 2.70 2.76 2ooxA1 MET 494 H -0.05 0.42 -0.46 -0.55 8.47 7.84 2ooxA1 MET 494 HA -0.05 0.08 0.48 -0.75 4.52 4.28 2ooxA1 MET 494 HB2 -0.19 -0.01 0.11 -0.04 2.15 2.02 2ooxA1 MET 494 HB3 -0.08 -0.01 0.12 -0.04 2.03 2.02 2ooxA1 MET 494 HG2 -0.58 0.03 -0.03 -0.04 2.63 2.01 2ooxA1 MET 494 HG3 -1.02 -0.01 -0.27 -0.04 2.56 1.22 2ooxA1 MET 494 HE3 -0.35 -0.01 -0.08 -0.04 2.10 1.63 2ooxA1 TYR 495 H 0.00 0.41 -0.44 -0.55 8.29 7.71 2ooxA1 TYR 495 HA -0.06 0.14 0.56 -0.75 4.56 4.44 2ooxA1 TYR 495 HB2 -0.05 0.18 0.15 -0.04 3.06 3.30 2ooxA1 TYR 495 HB3 -0.08 -0.13 0.28 -0.04 2.98 3.00 2ooxA1 TYR 495 HD2 -0.04 0.08 0.04 -0.04 7.15 7.19 2ooxA1 TYR 495 HE2 -0.04 0.04 -0.14 -0.04 6.85 6.67 2ooxA1 THR 496 H 0.01 0.41 -0.74 -0.55 8.28 7.41 2ooxA1 THR 496 HA -0.01 0.28 1.01 -0.75 4.39 4.92 2ooxA1 THR 496 HB 0.02 0.07 0.18 -0.04 4.32 4.55 2ooxA1 THR 496 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.06 2ooxA1 ILE 497 H -0.01 0.67 0.17 -0.55 8.25 8.54 2ooxA1 ILE 497 HA 0.05 0.19 0.89 -0.75 4.18 4.56 2ooxA1 ILE 497 HB -0.06 -0.10 0.13 -0.04 1.89 1.81 2ooxA1 ILE 497 HG12 -0.19 0.13 -0.18 -0.04 1.49 1.21 2ooxA1 ILE 497 HG13 -0.14 -0.05 -0.27 -0.04 1.21 0.71 2ooxA1 ILE 497 HG23 -0.03 0.04 -0.18 -0.04 0.93 0.72 2ooxA1 ILE 497 HD13 -0.71 -0.01 -0.10 -0.04 0.88 0.03 2ooxA1 LYS 498 H 0.10 0.17 0.14 -0.55 8.42 8.27 2ooxA1 LYS 498 HA 0.12 0.13 1.01 -0.75 4.32 4.83 2ooxA1 LYS 498 HB2 0.09 -0.02 0.17 -0.04 1.87 2.07 2ooxA1 LYS 498 HB3 0.14 0.03 -0.01 -0.04 1.79 1.91 2ooxA1 LYS 498 HG2 0.09 0.00 -0.03 -0.04 1.46 1.49 2ooxA1 LYS 498 HG3 0.08 0.00 0.02 -0.04 1.46 1.52 2ooxA1 LYS 498 HD2 0.04 0.01 -0.11 -0.04 1.69 1.59 2ooxA1 LYS 498 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 2ooxA1 LYS 498 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2ooxA1 LYS 498 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2ooxA1 SER 499 H 0.21 0.79 0.39 -0.55 8.46 9.31 2ooxA1 SER 499 HA 0.16 0.24 1.16 -0.75 4.49 5.29 2ooxA1 SER 499 HB2 0.12 0.13 0.20 -0.04 3.95 4.36 2ooxA1 SER 499 HB3 0.22 -0.07 -0.05 -0.04 3.93 3.99 2ooxA1 ARG 500 H -0.07 0.61 0.36 -0.55 8.46 8.81 2ooxA1 ARG 500 HA 0.01 0.28 0.91 -0.75 4.34 4.80 2ooxA1 ARG 500 HB2 -0.10 0.03 -0.16 -0.04 1.90 1.63 2ooxA1 ARG 500 HB3 -0.20 -0.02 -0.05 -0.04 1.80 1.48 2ooxA1 ARG 500 HG2 -0.77 -0.01 -0.26 -0.04 1.67 0.58 2ooxA1 ARG 500 HG3 -0.73 -0.04 -0.03 -0.04 1.67 0.82 2ooxA1 ARG 500 HD2 -1.24 -0.04 -0.10 -0.04 3.22 1.79 2ooxA1 ARG 500 HD3 -0.11 -0.01 -0.10 -0.04 3.22 2.95 2ooxA1 TRP 501 H 0.10 0.36 0.32 -0.55 7.97 8.20 2ooxA1 TRP 501 HA -0.03 0.27 1.01 -0.75 4.62 5.12 2ooxA1 TRP 501 HB2 0.03 -0.15 0.06 -0.04 3.23 3.13 2ooxA1 TRP 501 HB3 0.04 0.12 -0.15 -0.04 3.23 3.19 2ooxA1 TRP 501 HD1 -0.01 -0.01 -0.30 -0.04 7.22 6.86 2ooxA1 TRP 501 HE1 0.07 0.00 -0.13 -0.04 10.20 10.10 2ooxA1 TRP 501 HE3 0.04 0.05 -0.08 -0.04 7.59 7.56 2ooxA1 TRP 501 HZ2 0.04 -0.02 -0.09 -0.04 7.44 7.33 2ooxA1 TRP 501 HZ3 0.03 0.06 -0.03 -0.04 7.13 7.15 2ooxA1 TRP 501 HH2 0.01 -0.01 -0.09 -0.04 7.19 7.07 2ooxA1 GLU 502 H 0.17 0.29 0.15 -0.55 8.60 8.67 2ooxA1 GLU 502 HA 0.30 0.18 1.09 -0.75 4.29 5.10 2ooxA1 GLU 502 HB2 0.09 0.02 0.10 -0.04 2.09 2.26 2ooxA1 GLU 502 HB3 0.31 -0.02 0.07 -0.04 1.99 2.31 2ooxA1 GLU 502 HG2 0.10 0.07 0.11 -0.04 2.34 2.59 2ooxA1 GLU 502 HG3 0.10 -0.01 0.05 -0.04 2.34 2.44 2ooxA1 ILE 503 H 0.09 0.49 0.31 -0.55 8.25 8.59 2ooxA1 ILE 503 HA 0.10 0.12 0.46 -0.75 4.18 4.11 2ooxA1 ILE 503 HB -0.08 0.04 0.12 -0.04 1.89 1.93 2ooxA1 ILE 503 HG12 0.08 -0.01 -0.07 -0.04 1.49 1.44 2ooxA1 ILE 503 HG13 0.13 0.09 -0.04 -0.04 1.21 1.35 2ooxA1 ILE 503 HG23 -0.18 -0.10 -0.07 -0.04 0.93 0.55 2ooxA1 ILE 503 HD13 0.05 -0.01 -0.29 -0.04 0.88 0.59 2ooxA1 PRO 504 HA 0.04 0.12 0.46 -0.51 4.44 4.55 2ooxA1 PRO 504 HB2 0.09 -0.01 0.05 -0.04 2.28 2.36 2ooxA1 PRO 504 HB3 0.07 0.09 0.10 -0.04 2.02 2.25 2ooxA1 PRO 504 HG2 0.12 0.05 0.09 -0.04 2.03 2.25 2ooxA1 PRO 504 HG3 0.13 0.20 0.13 -0.04 2.03 2.45 2ooxA1 PRO 504 HD2 0.11 -0.02 0.20 -0.04 3.68 3.93 2ooxA1 PRO 504 HD3 0.15 0.24 0.31 -0.04 3.65 4.31 2ooxA1 HIS 505 H 0.09 0.12 -0.09 -0.55 8.41 7.98 2ooxA1 HIS 505 HA 0.01 0.15 0.37 -0.75 4.63 4.40 2ooxA1 HIS 505 HB2 -0.01 0.07 0.06 -0.04 3.26 3.34 2ooxA1 HIS 505 HB3 -0.00 0.01 0.07 -0.04 3.20 3.23 2ooxA1 HIS 505 HD2 -0.02 0.05 -0.23 -0.04 6.97 6.73 2ooxA1 HIS 505 HE1 -0.10 -0.01 -0.06 -0.04 7.75 7.54 2ooxA1 CYS 506 H -0.53 0.01 -0.37 -0.55 8.50 7.07 2ooxA1 CYS 506 HA -0.22 0.11 0.50 -0.75 4.58 4.23 2ooxA1 CYS 506 HB2 -0.25 0.15 0.09 -0.04 2.97 2.92 2ooxA1 CYS 506 HB3 -0.16 -0.01 -0.07 -0.04 2.97 2.70 2ooxA1 LYS 507 H -0.07 0.28 -0.17 -0.55 8.42 7.90 2ooxA1 LYS 507 HA -0.03 0.20 0.43 -0.75 4.32 4.17 2ooxA1 LYS 507 HB2 -0.00 0.03 0.04 -0.04 1.87 1.90 2ooxA1 LYS 507 HB3 0.01 0.05 0.10 -0.04 1.79 1.92 2ooxA1 LYS 507 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 2ooxA1 LYS 507 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.34 2ooxA1 LYS 507 HD2 -0.01 0.12 0.07 -0.04 1.69 1.83 2ooxA1 LYS 507 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2ooxA1 LYS 507 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2ooxA1 LYS 507 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2ooxA1 ARG 508 H -0.00 0.44 -0.15 -0.55 8.46 8.19 2ooxA1 ARG 508 HA 0.01 0.03 0.40 -0.75 4.34 4.03 2ooxA1 ARG 508 HB2 0.03 0.12 0.17 -0.04 1.90 2.18 2ooxA1 ARG 508 HB3 0.03 0.02 -0.05 -0.04 1.80 1.76 2ooxA1 ARG 508 HG2 0.03 -0.03 0.03 -0.04 1.67 1.66 2ooxA1 ARG 508 HG3 0.02 -0.01 0.10 -0.04 1.67 1.74 2ooxA1 ARG 508 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 2ooxA1 ARG 508 HD3 0.03 0.02 0.03 -0.04 3.22 3.25 2ooxA1 GLU 509 H -0.01 0.25 -0.67 -0.55 8.60 7.62 2ooxA1 GLU 509 HA 0.01 0.21 0.92 -0.75 4.29 4.68 2ooxA1 GLU 509 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 2ooxA1 GLU 509 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 2ooxA1 GLU 509 HG2 0.02 0.05 -0.26 -0.04 2.34 2.10 2ooxA1 GLU 509 HG3 0.03 0.14 -0.04 -0.04 2.34 2.43 2ooxA1 GLY 510 H -0.00 0.39 -0.28 -0.55 8.43 7.99 2ooxA1 GLY 510 HA2 0.00 0.03 0.29 -0.51 4.01 3.83 2ooxA1 GLY 510 HA3 -0.00 -0.01 0.40 -0.51 4.01 3.89 2ooxA1 LYS 511 H -0.02 0.38 -0.07 -0.55 8.42 8.15 2ooxA1 LYS 511 HA 0.01 0.14 0.86 -0.75 4.32 4.58 2ooxA1 LYS 511 HB2 -0.05 0.29 0.07 -0.04 1.87 2.14 2ooxA1 LYS 511 HB3 -0.04 -0.16 -0.12 -0.04 1.79 1.43 2ooxA1 LYS 511 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 2ooxA1 LYS 511 HG3 -0.00 0.20 -0.23 -0.04 1.46 1.39 2ooxA1 LYS 511 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 2ooxA1 LYS 511 HD3 -0.03 -0.13 -0.03 -0.04 1.68 1.45 2ooxA1 LYS 511 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2ooxA1 LYS 511 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 2ooxA1 ASN 512 H 0.04 0.19 0.04 -0.55 8.53 8.26 2ooxA1 ASN 512 HA -0.12 0.19 0.88 -0.75 4.76 4.96 2ooxA1 ASN 512 HB2 0.05 -0.06 0.18 -0.04 2.88 3.01 2ooxA1 ASN 512 HB3 -0.14 0.02 0.06 -0.04 2.79 2.69 2ooxA1 ASN 512 HD21 0.06 0.04 -0.08 -0.04 7.03 7.00 2ooxA1 ASN 512 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.69 2ooxA1 THR 513 H -0.18 0.34 0.02 -0.55 8.28 7.92 2ooxA1 THR 513 HA -0.23 0.23 1.12 -0.75 4.39 4.76 2ooxA1 THR 513 HB -0.05 -0.06 0.04 -0.04 4.32 4.21 2ooxA1 THR 513 HG23 -0.09 -0.01 -0.29 -0.04 1.22 0.80 2ooxA1 TYR 514 H -0.03 0.70 0.36 -0.55 8.29 8.78 2ooxA1 TYR 514 HA -0.05 0.34 1.13 -0.75 4.56 5.23 2ooxA1 TYR 514 HB2 -0.15 -0.04 0.08 -0.04 3.06 2.92 2ooxA1 TYR 514 HB3 -0.61 0.03 -0.09 -0.04 2.98 2.27 2ooxA1 TYR 514 HD2 -0.01 0.06 -0.18 -0.04 7.15 6.99 2ooxA1 TYR 514 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.69 2ooxA1 ALA 515 H 0.15 0.62 0.37 -0.55 8.40 9.00 2ooxA1 ALA 515 HA 0.19 0.24 0.99 -0.75 4.34 4.99 2ooxA1 ALA 515 HB3 0.18 -0.01 -0.01 -0.04 1.41 1.52 2ooxA1 TYR 516 H 0.08 0.73 0.16 -0.55 8.29 8.72 2ooxA1 TYR 516 HA 0.14 0.29 0.95 -0.75 4.56 5.19 2ooxA1 TYR 516 HB2 -0.02 0.06 -0.12 -0.04 3.06 2.94 2ooxA1 TYR 516 HB3 0.05 0.03 -0.04 -0.04 2.98 2.99 2ooxA1 TYR 516 HD2 0.05 0.15 -0.16 -0.04 7.15 7.15 2ooxA1 TYR 516 HE2 -0.08 0.01 -0.11 -0.04 6.85 6.64 2ooxA1 ILE 517 H 0.27 0.57 0.13 -0.55 8.25 8.67 2ooxA1 ILE 517 HA 0.09 0.22 1.13 -0.75 4.18 4.86 2ooxA1 ILE 517 HB 0.41 -0.01 -0.01 -0.04 1.89 2.24 2ooxA1 ILE 517 HG12 0.19 0.01 -0.17 -0.04 1.49 1.48 2ooxA1 ILE 517 HG13 -0.04 -0.08 -0.53 -0.04 1.21 0.52 2ooxA1 ILE 517 HG23 0.25 0.02 -0.23 -0.04 0.93 0.93 2ooxA1 ILE 517 HD13 -0.69 -0.00 -0.17 -0.04 0.88 -0.02 2ooxA1 GLU 518 H 0.08 0.50 0.27 -0.55 8.60 8.91 2ooxA1 GLU 518 HA 0.11 0.24 1.10 -0.75 4.29 4.99 2ooxA1 GLU 518 HB2 0.06 -0.04 -0.03 -0.04 2.09 2.03 2ooxA1 GLU 518 HB3 0.04 -0.04 0.07 -0.04 1.99 2.01 2ooxA1 GLU 518 HG2 0.03 0.02 -0.29 -0.04 2.34 2.07 2ooxA1 GLU 518 HG3 0.05 0.06 -0.13 -0.04 2.34 2.28 2ooxA1 LEU 519 H 0.07 0.85 0.41 -0.55 8.37 9.15 2ooxA1 LEU 519 HA 0.07 0.33 0.96 -0.75 4.35 4.95 2ooxA1 LEU 519 HB2 -0.01 -0.06 0.10 -0.04 1.64 1.64 2ooxA1 LEU 519 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 2ooxA1 LEU 519 HG 0.02 0.01 -0.06 -0.04 1.64 1.57 2ooxA1 LEU 519 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.86 2ooxA1 LEU 519 HD23 0.19 0.02 -0.23 -0.04 0.89 0.83 2ooxA1 GLN 520 H 0.01 0.48 0.26 -0.55 8.47 8.67 2ooxA1 GLN 520 HA -0.09 0.36 1.04 -0.75 4.36 4.92 2ooxA1 GLN 520 HB2 -0.06 0.01 -0.29 -0.04 2.15 1.76 2ooxA1 GLN 520 HB3 -0.06 -0.08 0.03 -0.04 2.02 1.88 2ooxA1 GLN 520 HG2 -0.24 -0.06 -0.10 -0.04 2.40 1.96 2ooxA1 GLN 520 HG3 -1.23 -0.02 -0.29 -0.04 2.39 0.80 2ooxA1 GLN 520 HE21 -0.11 -0.10 -0.04 -0.04 6.97 6.68 2ooxA1 GLN 520 HE22 -0.53 0.25 -0.07 -0.04 7.69 7.30 2ooxA1 LEU 521 H -0.09 0.52 0.30 -0.55 8.37 8.56 2ooxA1 LEU 521 HA -0.03 0.22 0.89 -0.75 4.35 4.68 2ooxA1 LEU 521 HB2 0.01 0.02 0.17 -0.04 1.64 1.80 2ooxA1 LEU 521 HB3 -0.26 -0.06 0.05 -0.04 1.64 1.34 2ooxA1 LEU 521 HG -0.05 -0.01 -0.07 -0.04 1.64 1.46 2ooxA1 LEU 521 HD13 -0.39 -0.02 -0.11 -0.04 0.93 0.36 2ooxA1 LEU 521 HD23 0.03 0.02 -0.16 -0.04 0.89 0.75 2ooxA1 TYR 522 H 0.16 0.78 0.47 -0.55 8.29 9.15 2ooxA1 TYR 522 HA 0.02 0.22 0.99 -0.75 4.56 5.03 2ooxA1 TYR 522 HB2 0.04 -0.04 0.05 -0.04 3.06 3.06 2ooxA1 TYR 522 HB3 0.00 0.06 -0.02 -0.04 2.98 2.99 2ooxA1 TYR 522 HD2 0.02 -0.01 -0.02 -0.04 7.15 7.10 2ooxA1 TYR 522 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.72 2ooxA1 GLU 523 H 0.11 0.19 0.12 -0.55 8.60 8.48 2ooxA1 GLU 523 HA -0.36 0.16 0.93 -0.75 4.29 4.27 2ooxA1 GLU 523 HB2 -0.16 -0.05 -0.01 -0.04 2.09 1.83 2ooxA1 GLU 523 HB3 -0.08 -0.01 0.10 -0.04 1.99 1.97 2ooxA1 GLU 523 HG2 -0.24 0.01 -0.45 -0.04 2.34 1.61 2ooxA1 GLU 523 HG3 -0.75 0.21 0.01 -0.04 2.34 1.77 2ooxA1 VAL 524 H -0.24 0.59 0.36 -0.55 8.24 8.40 2ooxA1 VAL 524 HA -0.06 0.10 0.58 -0.75 4.13 3.99 2ooxA1 VAL 524 HB -0.09 -0.00 -0.08 -0.04 2.12 1.91 2ooxA1 VAL 524 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 2ooxA1 VAL 524 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.72 2ooxA1 MET 525 H -0.24 0.45 0.25 -0.55 8.47 8.39 2ooxA1 MET 525 HA -0.10 0.15 0.57 -0.75 4.52 4.39 2ooxA1 MET 525 HB2 -0.10 -0.01 -0.13 -0.04 2.15 1.87 2ooxA1 MET 525 HB3 -0.07 0.03 0.11 -0.04 2.03 2.06 2ooxA1 MET 525 HG2 -0.05 0.12 -0.08 -0.04 2.63 2.57 2ooxA1 MET 525 HG3 -0.07 -0.11 -0.43 -0.04 2.56 1.91 2ooxA1 MET 525 HE3 -0.05 0.00 -0.07 -0.04 2.10 1.95 2ooxA1 PRO 526 HA -0.12 -0.02 0.37 -0.51 4.44 4.15 2ooxA1 PRO 526 HB2 -0.04 0.04 0.13 -0.04 2.28 2.38 2ooxA1 PRO 526 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 2ooxA1 PRO 526 HG2 -0.03 0.06 0.11 -0.04 2.03 2.12 2ooxA1 PRO 526 HG3 -0.04 0.04 0.10 -0.04 2.03 2.09 2ooxA1 PRO 526 HD2 -0.06 0.13 0.18 -0.04 3.68 3.89 2ooxA1 PRO 526 HD3 -0.06 0.15 0.21 -0.04 3.65 3.91 2ooxA1 GLY 527 H -0.14 0.09 0.25 -0.55 8.43 8.08 2ooxA1 GLY 527 HA2 0.23 0.11 0.45 -0.51 4.01 4.28 2ooxA1 GLY 527 HA3 0.04 0.08 0.51 -0.51 4.01 4.14 2ooxA1 CYS 528 H -0.41 0.65 -0.12 -0.55 8.50 8.08 2ooxA1 CYS 528 HA 0.07 0.31 1.15 -0.75 4.58 5.36 2ooxA1 CYS 528 HB2 -0.14 -0.14 0.02 -0.04 2.97 2.67 2ooxA1 CYS 528 HB3 -0.05 0.04 0.04 -0.04 2.97 2.96 2ooxA1 PHE 529 H 0.17 0.66 0.42 -0.55 8.34 9.04 2ooxA1 PHE 529 HA 0.01 0.10 1.13 -0.75 4.62 5.11 2ooxA1 PHE 529 HB2 -0.00 -0.06 -0.20 -0.04 3.15 2.85 2ooxA1 PHE 529 HB3 -0.02 0.10 -0.10 -0.04 3.06 3.00 2ooxA1 PHE 529 HD2 -0.06 0.11 -0.51 -0.04 7.28 6.78 2ooxA1 PHE 529 HE2 -0.07 0.05 -0.23 -0.04 7.38 7.09 2ooxA1 PHE 529 HZ -0.04 -0.04 -0.06 -0.04 7.32 7.13 2ooxA1 MET 530 H 0.21 0.79 0.37 -0.55 8.47 9.29 2ooxA1 MET 530 HA 0.16 0.23 0.76 -0.75 4.52 4.90 2ooxA1 MET 530 HB2 0.14 0.05 -0.07 -0.04 2.15 2.24 2ooxA1 MET 530 HB3 0.21 -0.06 0.07 -0.04 2.03 2.21 2ooxA1 MET 530 HG2 0.25 -0.10 -0.53 -0.04 2.63 2.21 2ooxA1 MET 530 HG3 0.23 0.09 -0.31 -0.04 2.56 2.53 2ooxA1 MET 530 HE3 0.20 0.04 -0.09 -0.04 2.10 2.21 2ooxA1 LEU 531 H 0.14 0.84 0.20 -0.55 8.37 9.00 2ooxA1 LEU 531 HA 0.07 0.14 0.80 -0.75 4.35 4.61 2ooxA1 LEU 531 HB2 0.07 0.01 0.04 -0.04 1.64 1.72 2ooxA1 LEU 531 HB3 0.10 -0.02 0.25 -0.04 1.64 1.93 2ooxA1 LEU 531 HG 0.07 -0.02 -0.30 -0.04 1.64 1.36 2ooxA1 LEU 531 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 2ooxA1 LEU 531 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 2ooxA1 ASP 532 H 0.11 0.95 0.19 -0.55 8.40 9.11 2ooxA1 ASP 532 HA 0.19 -0.03 0.73 -0.75 4.63 4.77 2ooxA1 ASP 532 HB2 0.31 -0.02 0.02 -0.04 2.71 2.97 2ooxA1 ASP 532 HB3 0.18 0.11 0.17 -0.04 2.70 3.12 2ooxA1 VAL 533 H 0.17 0.16 0.22 -0.55 8.24 8.25 2ooxA1 VAL 533 HA 0.14 0.27 0.91 -0.75 4.13 4.70 2ooxA1 VAL 533 HB 0.13 -0.04 0.09 -0.04 2.12 2.26 2ooxA1 VAL 533 HG13 0.17 0.00 -0.16 -0.04 0.97 0.94 2ooxA1 VAL 533 HG23 0.08 0.04 -0.19 -0.04 0.95 0.84 2ooxA1 LYS 534 H 0.16 0.46 0.26 -0.55 8.42 8.74 2ooxA1 LYS 534 HA 0.04 0.13 0.87 -0.75 4.32 4.60 2ooxA1 LYS 534 HB2 0.04 -0.01 -0.19 -0.04 1.87 1.68 2ooxA1 LYS 534 HB3 0.02 0.04 0.07 -0.04 1.79 1.87 2ooxA1 LYS 534 HG2 -0.12 0.01 -0.01 -0.04 1.46 1.30 2ooxA1 LYS 534 HG3 -0.04 -0.00 -0.03 -0.04 1.46 1.35 2ooxA1 LYS 534 HD2 -0.02 -0.07 -0.16 -0.04 1.69 1.40 2ooxA1 LYS 534 HD3 -0.07 0.08 -0.19 -0.04 1.68 1.46 2ooxA1 LYS 534 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 2ooxA1 LYS 534 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.85 2ooxA1 SER 535 H -0.59 0.19 0.19 -0.55 8.46 7.70 2ooxA1 SER 535 HA -0.52 0.23 1.12 -0.75 4.49 4.56 2ooxA1 SER 535 HB2 -2.53 -0.02 0.09 -0.04 3.95 1.45 2ooxA1 SER 535 HB3 -0.88 0.07 0.20 -0.04 3.93 3.28 2ooxA1 ASN 536 H -0.13 0.76 0.33 -0.55 8.53 8.95 2ooxA1 ASN 536 HA -0.12 0.19 0.84 -0.75 4.76 4.91 2ooxA1 ASN 536 HB2 0.08 0.01 -0.01 -0.04 2.88 2.92 2ooxA1 ASN 536 HB3 -0.02 0.02 0.14 -0.04 2.79 2.89 2ooxA1 ASN 536 HD21 -0.04 -0.01 -0.10 -0.04 7.03 6.84 2ooxA1 ASN 536 HD22 -0.07 0.07 0.02 -0.04 7.74 7.72 2ooxA1 GLY 537 H -0.40 0.01 -0.16 -0.55 8.43 7.34 2ooxA1 GLY 537 HA2 -0.85 0.04 0.25 -0.51 4.01 2.95 2ooxA1 GLY 537 HA3 -0.27 0.03 0.30 -0.51 4.01 3.56 2ooxA1 TYR 538 H -0.05 0.15 0.28 -0.55 8.29 8.12 2ooxA1 TYR 538 HA 0.14 0.39 1.05 -0.75 4.56 5.39 2ooxA1 TYR 538 HB2 0.05 -0.02 -0.00 -0.04 3.06 3.05 2ooxA1 TYR 538 HB3 0.06 0.01 0.02 -0.04 2.98 3.02 2ooxA1 TYR 538 HD2 0.05 0.02 -0.08 -0.04 7.15 7.10 2ooxA1 TYR 538 HE2 0.05 0.08 -0.15 -0.04 6.85 6.79 2ooxA1 LYS 539 H 0.22 0.40 0.21 -0.55 8.42 8.69 2ooxA1 LYS 539 HA 0.00 0.10 0.63 -0.75 4.32 4.29 2ooxA1 LYS 539 HB2 0.19 -0.05 -0.35 -0.04 1.87 1.62 2ooxA1 LYS 539 HB3 0.27 -0.05 0.05 -0.04 1.79 2.03 2ooxA1 LYS 539 HG2 -0.02 0.10 -0.27 -0.04 1.46 1.23 2ooxA1 LYS 539 HG3 -0.13 0.09 -0.02 -0.04 1.46 1.35 2ooxA1 LYS 539 HD2 -0.05 -0.02 -0.18 -0.04 1.69 1.40 2ooxA1 LYS 539 HD3 0.09 -0.12 -0.08 -0.04 1.68 1.53 2ooxA1 LYS 539 HE2 0.01 -0.02 -0.16 -0.04 2.99 2.78 2ooxA1 LYS 539 HE3 0.01 0.16 -0.03 -0.04 2.99 3.09 2ooxA1 ASP 540 H 0.09 0.19 0.10 -0.55 8.40 8.22 2ooxA1 ASP 540 HA -0.05 0.12 0.82 -0.75 4.63 4.77 2ooxA1 ASP 540 HB2 0.07 -0.01 0.10 -0.04 2.71 2.83 2ooxA1 ASP 540 HB3 0.19 0.01 0.13 -0.04 2.70 2.99 2ooxA1 ILE 541 H -0.26 0.62 0.30 -0.55 8.25 8.36 2ooxA1 ILE 541 HA -0.09 0.01 0.04 -0.75 4.18 3.39 2ooxA1 ILE 541 HB -0.31 0.01 0.10 -0.04 1.89 1.65 2ooxA1 ILE 541 HG12 -0.58 0.16 0.08 -0.04 1.49 1.11 2ooxA1 ILE 541 HG13 -1.52 0.01 -0.10 -0.04 1.21 -0.44 2ooxA1 ILE 541 HG23 -0.12 -0.00 -0.00 -0.04 0.93 0.76 2ooxA1 ILE 541 HD13 -0.32 -0.01 -0.04 -0.04 0.88 0.47 2ooxA1 TYR 542 H -0.08 0.06 -0.51 -0.55 8.29 7.21 2ooxA1 TYR 542 HA 0.02 0.22 0.95 -0.75 4.56 5.00 2ooxA1 TYR 542 HB2 -0.01 -0.03 0.15 -0.04 3.06 3.13 2ooxA1 TYR 542 HB3 -0.01 0.05 0.10 -0.04 2.98 3.07 2ooxA1 TYR 542 HD2 -0.01 0.01 -0.00 -0.04 7.15 7.11 2ooxA1 TYR 542 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 2ooxA1 SER 543 H 0.10 0.18 -0.26 -0.55 8.46 7.94 2ooxA1 SER 543 HA -0.03 0.07 0.14 -0.75 4.49 3.91 2ooxA1 SER 543 HB2 -0.14 0.13 0.29 -0.04 3.95 4.19 2ooxA1 SER 543 HB3 -0.38 -0.05 0.02 -0.04 3.93 3.48 2ooxA1 HIS 544 H 0.37 0.13 0.08 -0.55 8.41 8.43 2ooxA1 HIS 544 HA 0.02 0.19 0.07 -0.75 4.63 4.15 2ooxA1 HIS 544 HB2 0.02 0.03 0.00 -0.04 3.26 3.27 2ooxA1 HIS 544 HB3 0.02 0.05 0.05 -0.04 3.20 3.27 2ooxA1 HIS 544 HD2 0.03 0.04 0.01 -0.04 6.97 7.00 2ooxA1 HIS 544 HE1 0.02 -0.01 0.07 -0.04 7.75 7.79 2ooxA1 PRO 545 HA 0.05 0.05 0.35 -0.51 4.44 4.38 2ooxA1 PRO 545 HB2 0.03 0.07 -0.04 -0.04 2.28 2.30 2ooxA1 PRO 545 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 2ooxA1 PRO 545 HG2 0.03 -0.02 0.03 -0.04 2.03 2.03 2ooxA1 PRO 545 HG3 0.04 0.09 0.06 -0.04 2.03 2.17 2ooxA1 PRO 545 HD2 0.05 -0.12 0.44 -0.04 3.68 4.01 2ooxA1 PRO 545 HD3 0.06 0.26 -0.05 -0.04 3.65 3.88 2ooxA1 GLU 546 H 0.03 0.16 -0.12 -0.55 8.60 8.12 2ooxA1 GLU 546 HA 0.03 0.31 -0.18 -0.75 4.29 3.69 2ooxA1 GLU 546 HB2 0.02 -0.07 0.18 -0.04 2.09 2.18 2ooxA1 GLU 546 HB3 0.02 -0.02 0.11 -0.04 1.99 2.07 2ooxA1 GLU 546 HG2 0.00 0.32 0.41 -0.04 2.34 3.03 2ooxA1 GLU 546 HG3 0.01 -0.09 0.09 -0.04 2.34 2.31 2ooxA1 ARG 547 H 0.06 0.30 -0.41 -0.55 8.46 7.87 2ooxA1 ARG 547 HA 0.06 0.15 0.36 -0.75 4.34 4.15 2ooxA1 ARG 547 HB2 0.05 -0.01 -0.35 -0.04 1.90 1.55 2ooxA1 ARG 547 HB3 0.04 -0.02 0.27 -0.04 1.80 2.05 2ooxA1 ARG 547 HG2 0.08 0.01 -0.01 -0.04 1.67 1.70 2ooxA1 ARG 547 HG3 0.07 -0.04 0.01 -0.04 1.67 1.67 2ooxA1 ARG 547 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.16 2ooxA1 ARG 547 HD3 0.05 0.11 0.03 -0.04 3.22 3.36 2ooxA1 THR 548 H 0.05 0.27 0.23 -0.55 8.28 8.28 2ooxA1 THR 548 HA 0.03 0.14 1.01 -0.75 4.39 4.82 2ooxA1 ALA 549 H 0.03 0.13 0.05 -0.55 8.40 8.06 2ooxA1 ALA 549 HA 0.03 0.01 0.26 -0.75 4.34 3.89 2ooxA1 ALA 549 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 2ooxA1 ASP 550 H 0.04 0.17 0.04 -0.55 8.40 8.10 2ooxA1 ASP 550 HA -0.02 0.12 0.35 -0.75 4.63 4.32 2ooxA1 HIS 551 H -0.45 0.13 0.03 -0.55 8.41 7.58 2ooxA1 HIS 551 HA -1.43 0.02 0.29 -0.75 4.63 2.75 2ooxA1 HIS 551 HB2 -0.24 0.05 -0.15 -0.04 3.26 2.88 2ooxA1 HIS 551 HB3 -0.42 0.04 0.10 -0.04 3.20 2.88 2ooxA1 HIS 551 HD2 -0.15 0.03 -0.05 -0.04 6.97 6.75 2ooxA1 HIS 551 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.65 2ooxA1 GLY 552 H -0.19 0.03 -0.22 -0.55 8.43 7.51 2ooxA1 GLY 552 HA2 0.05 0.02 0.18 -0.51 4.01 3.75 2ooxA1 GLY 552 HA3 -0.06 0.45 0.34 -0.51 4.01 4.23 2ooxA1 MET 553 H -0.08 0.52 0.23 -0.55 8.47 8.59 2ooxA1 MET 553 HA -0.05 0.03 0.41 -0.75 4.52 4.16 2ooxA1 MET 553 HB2 -0.05 0.29 -0.11 -0.04 2.15 2.25 2ooxA1 MET 553 HB3 -0.07 -0.06 -0.41 -0.04 2.03 1.46 2ooxA1 MET 553 HG2 -0.03 -0.05 -0.12 -0.04 2.63 2.39 2ooxA1 MET 553 HG3 -0.02 -0.01 -0.20 -0.04 2.56 2.29 2ooxA1 MET 553 HE3 -0.00 0.01 -0.06 -0.04 2.10 2.00 2ooxA1 ASP 554 H -0.05 0.79 0.74 -0.55 8.40 9.33 2ooxA1 ASP 554 HA -0.01 0.14 0.04 -0.75 4.63 4.03 2ooxA1 ASP 554 HB2 0.00 -0.01 -0.01 -0.04 2.71 2.65 2ooxA1 ASP 554 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.63 2ooxA1 ASP 555 H -0.01 0.09 0.18 -0.55 8.40 8.11 2ooxA1 ASP 555 HA 0.04 0.18 0.41 -0.75 4.63 4.50 2ooxA1 ASP 555 HB2 0.10 -0.03 0.06 -0.04 2.71 2.80 2ooxA1 ASP 555 HB3 0.07 0.05 0.12 -0.04 2.70 2.90 2ooxA1 LEU 556 H -0.02 0.01 0.04 -0.55 8.37 7.85 2ooxA1 LEU 556 HA -0.07 -0.02 0.23 -0.75 4.35 3.73 2ooxA1 LEU 556 HB2 -0.04 0.03 0.11 -0.04 1.64 1.70 2ooxA1 LEU 556 HB3 -0.06 -0.00 -0.05 -0.04 1.64 1.49 2ooxA1 LEU 556 HG -0.01 0.16 -0.29 -0.04 1.64 1.46 2ooxA1 LEU 556 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 2ooxA1 LEU 556 HD23 -0.02 -0.05 -0.55 -0.04 0.89 0.23 2ooxA1 LYS 557 H 0.06 0.00 -0.60 -0.55 8.42 7.32 2ooxA1 LYS 557 HA 0.03 0.18 0.63 -0.75 4.32 4.40 2ooxA1 LYS 557 HB2 0.06 -0.09 0.18 -0.04 1.87 1.98 2ooxA1 LYS 557 HB3 0.04 0.06 0.10 -0.04 1.79 1.94 2ooxA1 LYS 557 HG2 0.05 0.27 0.11 -0.04 1.46 1.85 2ooxA1 LYS 557 HG3 0.08 -0.13 0.06 -0.04 1.46 1.42 2ooxA1 LYS 557 HD2 0.06 -0.06 0.08 -0.04 1.69 1.72 2ooxA1 LYS 557 HD3 0.04 0.05 0.06 -0.04 1.68 1.79 2ooxA1 LYS 557 HE2 0.07 -0.07 0.04 -0.04 2.99 2.99 2ooxA1 LYS 557 HE3 0.05 0.00 0.04 -0.04 2.99 3.04 2ooxA1 SER 558 H 0.12 0.05 0.09 -0.55 8.46 8.18 2ooxA1 SER 558 HA 0.12 0.02 0.22 -0.75 4.49 4.09 2ooxA1 SER 558 HB2 0.12 0.02 0.17 -0.04 3.95 4.22 2ooxA1 SER 558 HB3 0.18 0.09 0.13 -0.04 3.93 4.29 2ooxA1 SER 559 H 0.11 0.13 0.16 -0.55 8.46 8.31 2ooxA1 SER 559 HA 0.07 0.19 0.67 -0.75 4.49 4.67 2ooxA1 SER 559 HB2 -0.38 -0.01 0.03 -0.04 3.95 3.54 2ooxA1 SER 559 HB3 -0.11 -0.01 0.17 -0.04 3.93 3.95 2ooxA1 PHE 560 H 0.26 0.16 -0.12 -0.55 8.34 8.09 2ooxA1 PHE 560 HA 0.08 -0.07 0.73 -0.75 4.62 4.61 2ooxA1 PHE 560 HB2 -0.01 0.05 0.04 -0.04 3.15 3.19 2ooxA1 PHE 560 HB3 -0.04 0.06 0.02 -0.04 3.06 3.06 2ooxA1 PHE 560 HD2 -0.00 -0.06 -0.01 -0.04 7.28 7.17 2ooxA1 PHE 560 HE2 -0.00 0.05 -0.05 -0.04 7.38 7.34 2ooxA1 PHE 560 HZ 0.00 0.07 -0.04 -0.04 7.32 7.30 2ooxA1 PRO 561 HA 0.19 0.04 0.30 -0.51 4.44 4.46 2ooxA1 PRO 561 HB2 0.08 0.05 0.00 -0.04 2.28 2.37 2ooxA1 PRO 561 HB3 0.13 0.05 0.06 -0.04 2.02 2.22 2ooxA1 PRO 561 HG2 0.00 0.06 -0.08 -0.04 2.03 1.97 2ooxA1 PRO 561 HG3 -0.02 0.02 0.00 -0.04 2.03 1.99 2ooxA1 PRO 561 HD2 -1.33 0.13 0.10 -0.04 3.68 2.54 2ooxA1 PRO 561 HD3 -0.27 0.14 0.21 -0.04 3.65 3.69 2ooxA1 PHE 562 H 0.42 0.20 -0.36 -0.55 8.34 8.04 2ooxA1 PHE 562 HA -0.06 0.04 0.20 -0.75 4.62 4.05 2ooxA1 PHE 562 HB2 0.04 0.00 0.01 -0.04 3.15 3.16 2ooxA1 PHE 562 HB3 -0.06 0.20 0.08 -0.04 3.06 3.25 2ooxA1 PHE 562 HD2 -0.14 0.01 -0.02 -0.04 7.28 7.08 2ooxA1 PHE 562 HE2 -0.07 0.05 -0.15 -0.04 7.38 7.17 2ooxA1 PHE 562 HZ -0.02 0.19 -0.43 -0.04 7.32 7.01 2ooxA1 LEU 563 H -0.21 0.64 0.09 -0.55 8.37 8.34 2ooxA1 LEU 563 HA -0.51 0.06 0.35 -0.75 4.35 3.49 2ooxA1 LEU 563 HB2 -0.74 -0.04 0.08 -0.04 1.64 0.90 2ooxA1 LEU 563 HB3 -0.23 0.02 0.02 -0.04 1.64 1.42 2ooxA1 LEU 563 HG -0.32 0.11 0.13 -0.04 1.64 1.52 2ooxA1 LEU 563 HD13 -0.48 -0.01 -0.01 -0.04 0.93 0.38 2ooxA1 LEU 563 HD23 -0.22 0.00 0.03 -0.04 0.89 0.66 2ooxA1 ASP 564 H 0.01 0.04 -0.19 -0.55 8.40 7.71 2ooxA1 ASP 564 HA -0.02 0.09 0.59 -0.75 4.63 4.54 2ooxA1 ASP 564 HB2 0.07 0.03 0.14 -0.04 2.71 2.91 2ooxA1 ASP 564 HB3 0.03 0.03 0.06 -0.04 2.70 2.79 2ooxA1 LEU 565 H -0.19 0.54 -0.13 -0.55 8.37 8.04 2ooxA1 LEU 565 HA -0.27 0.09 0.63 -0.75 4.35 4.04 2ooxA1 LEU 565 HB2 -0.49 0.06 0.05 -0.04 1.64 1.22 2ooxA1 LEU 565 HB3 -1.43 -0.00 -0.07 -0.04 1.64 0.10 2ooxA1 LEU 565 HG -0.57 0.03 -0.08 -0.04 1.64 0.98 2ooxA1 LEU 565 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.76 2ooxA1 LEU 565 HD23 -0.06 -0.00 -0.19 -0.04 0.89 0.60 2ooxA1 CYS 566 H -0.48 0.59 -0.02 -0.55 8.50 8.04 2ooxA1 CYS 566 HA -0.30 0.01 0.46 -0.75 4.58 3.99 2ooxA1 CYS 566 HB2 -0.44 0.11 0.18 -0.04 2.97 2.78 2ooxA1 CYS 566 HB3 -0.30 -0.02 0.03 -0.04 2.97 2.64 2ooxA1 ALA 567 H -0.18 0.42 -0.27 -0.55 8.40 7.83 2ooxA1 ALA 567 HA -0.12 0.01 0.30 -0.75 4.34 3.78 2ooxA1 ALA 567 HB3 -0.06 0.04 0.11 -0.04 1.41 1.46 2ooxA1 MET 568 H -0.07 0.31 -0.28 -0.55 8.47 7.88 2ooxA1 MET 568 HA 0.03 0.05 0.57 -0.75 4.52 4.42 2ooxA1 MET 568 HB2 0.05 0.05 0.21 -0.04 2.15 2.42 2ooxA1 MET 568 HB3 0.30 0.03 -0.05 -0.04 2.03 2.27 2ooxA1 MET 568 HG2 0.07 -0.04 0.06 -0.04 2.63 2.68 2ooxA1 MET 568 HG3 0.18 0.03 0.07 -0.04 2.56 2.79 2ooxA1 MET 568 HE3 0.07 -0.00 0.02 -0.04 2.10 2.15 2ooxA1 LEU 569 H 0.01 0.49 -0.10 -0.55 8.37 8.22 2ooxA1 LEU 569 HA 0.23 0.06 0.42 -0.75 4.35 4.30 2ooxA1 LEU 569 HB2 0.08 0.07 0.16 -0.04 1.64 1.91 2ooxA1 LEU 569 HB3 0.01 0.05 0.11 -0.04 1.64 1.77 2ooxA1 LEU 569 HG 0.38 -0.01 -0.04 -0.04 1.64 1.93 2ooxA1 LEU 569 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.86 2ooxA1 LEU 569 HD23 0.12 -0.00 -0.07 -0.04 0.89 0.90 2ooxA1 VAL 570 H -0.10 0.65 -0.09 -0.55 8.24 8.15 2ooxA1 VAL 570 HA -0.26 -0.02 0.22 -0.75 4.13 3.32 2ooxA1 VAL 570 HB -0.26 0.08 0.09 -0.04 2.12 1.99 2ooxA1 VAL 570 HG13 -0.88 -0.01 -0.04 -0.04 0.97 -0.00 2ooxA1 VAL 570 HG23 -0.16 0.02 0.01 -0.04 0.95 0.78 2ooxA1 CYS 571 H -0.10 0.41 -0.33 -0.55 8.50 7.94 2ooxA1 CYS 571 HA -0.07 -0.00 0.42 -0.75 4.58 4.17 2ooxA1 CYS 571 HB2 0.00 0.11 0.16 -0.04 2.97 3.21 2ooxA1 CYS 571 HB3 0.01 -0.03 -0.05 -0.04 2.97 2.86 2ooxA1 LYS 572 H 0.03 0.49 -0.18 -0.55 8.42 8.21 2ooxA1 LYS 572 HA 0.05 0.05 0.39 -0.75 4.32 4.06 2ooxA1 LYS 572 HB2 0.07 0.06 0.21 -0.04 1.87 2.17 2ooxA1 LYS 572 HB3 0.05 -0.07 0.08 -0.04 1.79 1.80 2ooxA1 LYS 572 HG2 0.08 0.23 0.10 -0.04 1.46 1.83 2ooxA1 LYS 572 HG3 0.07 -0.01 -0.01 -0.04 1.46 1.47 2ooxA1 LYS 572 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.60 2ooxA1 LYS 572 HD3 0.05 -0.03 -0.11 -0.04 1.68 1.54 2ooxA1 LYS 572 HE2 0.06 -0.05 -0.04 -0.04 2.99 2.91 2ooxA1 LYS 572 HE3 0.05 0.10 -0.20 -0.04 2.99 2.90 2ooxA1 LEU 573 H 0.04 0.70 -0.04 -0.55 8.37 8.52 2ooxA1 LEU 573 HA 0.10 -0.01 0.26 -0.75 4.35 3.95 2ooxA1 LEU 573 HB2 0.15 0.08 0.09 -0.04 1.64 1.92 2ooxA1 LEU 573 HB3 0.21 -0.06 -0.00 -0.04 1.64 1.75 2ooxA1 LEU 573 HG 0.06 0.19 -0.02 -0.04 1.64 1.83 2ooxA1 LEU 573 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.78 2ooxA1 LEU 573 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2ooxA1 PHE 574 H 0.22 0.61 -0.25 -0.55 8.34 8.36 2ooxA1 PHE 574 HA 0.01 -0.01 0.32 -0.75 4.62 4.19 2ooxA1 PHE 574 HB2 0.01 0.12 0.11 -0.04 3.15 3.35 2ooxA1 PHE 574 HB3 0.01 -0.08 0.15 -0.04 3.06 3.09 2ooxA1 PHE 574 HD2 0.01 -0.10 -0.12 -0.04 7.28 7.04 2ooxA1 PHE 574 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.32 2ooxA1 PHE 574 HZ 0.03 -0.04 0.02 -0.04 7.32 7.29 2ooxA1 SER 575 H 0.13 0.53 -0.66 -0.55 8.46 7.92 2ooxA1 SER 575 HA 0.07 0.09 0.80 -0.75 4.49 4.69 2ooxA1 SER 575 HB2 0.05 -0.11 0.19 -0.04 3.95 4.05 2ooxA1 SER 575 HB3 0.08 -0.03 -0.09 -0.04 3.93 3.85 2ooxA1 ALA 576 H 0.07 0.37 -0.06 -0.55 8.40 8.23 2ooxA1 ALA 576 HA 0.04 0.06 0.16 -0.75 4.34 3.84 2ooxA1 ALA 576 HB3 0.03 0.00 0.07 -0.04 1.41 1.47