============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 3 1.040 31.716 5.794 28.140 -99.200 -91.000 TRP6 3 1.020 31.517 5.881 25.789 -99.200 -91.000 HIS 4 0.900 31.739 -2.219 26.121 -99.200 -91.000 PHE 5 1.000 39.525 0.364 26.343 -99.200 -91.000 TYR 21 0.840 37.144 -12.409 8.184 -99.200 -91.000 PHE 31 1.000 36.966 -9.371 4.458 -99.200 -91.000 TYR 41 0.840 42.840 -21.781 8.373 -99.200 -91.000 TYR 46 0.840 39.520 -16.717 16.860 -99.200 -91.000 TRP 52 1.040 37.232 -0.291 7.234 -99.200 -91.000 TRP6 52 1.020 34.907 -0.118 7.595 -99.200 -91.000 HIS 56 0.900 36.154 12.475 4.347 -99.200 -91.000 TYR 65 0.840 42.125 2.332 -0.632 -99.200 -91.000 TYR 67 0.840 45.542 1.311 5.639 -99.200 -91.000 TYR 73 0.840 42.493 -9.144 22.877 -99.200 -91.000 PHE 80 1.000 34.380 -15.636 22.672 -99.200 -91.000 TYR 89 0.840 42.135 8.411 9.769 -99.200 -91.000 TYR 93 0.840 51.980 8.956 -0.025 -99.200 -91.000 PHE 100 1.000 34.781 11.573 14.826 -99.200 -91.000 PHE 102 1.000 38.791 3.676 15.267 -99.200 -91.000 PHE 114 1.000 25.547 -4.072 17.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ooyC1 ASN 450 HA -0.06 -0.01 0.12 -0.75 4.76 4.06 2ooyC1 LYS 451 H -0.01 0.17 0.06 -0.55 8.42 8.08 2ooyC1 LYS 451 HA -0.25 0.06 -0.16 -0.75 4.32 3.22 2ooyC1 LYS 451 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 2ooyC1 LYS 451 HB3 -0.01 -0.25 0.26 -0.04 1.79 1.76 2ooyC1 LYS 451 HG2 -0.10 0.69 0.44 -0.04 1.46 2.46 2ooyC1 LYS 451 HG3 -0.02 -0.09 0.08 -0.04 1.46 1.38 2ooyC1 LYS 451 HD2 -0.04 -0.08 0.07 -0.04 1.69 1.61 2ooyC1 LYS 451 HD3 -0.47 -0.05 0.08 -0.04 1.68 1.20 2ooyC1 LYS 451 HE2 -0.15 0.20 0.10 -0.04 2.99 3.10 2ooyC1 LYS 451 HE3 -0.07 -0.06 0.05 -0.04 2.99 2.87 2ooyC1 TRP 452 H 0.15 0.07 0.13 -0.55 7.97 7.77 2ooyC1 TRP 452 HA -0.15 0.07 -0.00 -0.75 4.62 3.78 2ooyC1 TRP 452 HB2 -0.09 -0.03 0.11 -0.04 3.23 3.18 2ooyC1 TRP 452 HB3 -0.19 0.03 -0.07 -0.04 3.23 2.96 2ooyC1 TRP 452 HD1 -0.05 -0.01 0.06 -0.04 7.22 7.18 2ooyC1 TRP 452 HE1 -0.04 -0.00 0.01 -0.04 10.20 10.13 2ooyC1 TRP 452 HE3 -0.23 0.06 0.01 -0.04 7.59 7.39 2ooyC1 TRP 452 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.34 2ooyC1 TRP 452 HZ3 -0.13 0.02 -0.01 -0.04 7.13 6.97 2ooyC1 TRP 452 HH2 -0.06 -0.02 -0.01 -0.04 7.19 7.06 2ooyC1 HIS 453 H -0.18 0.34 0.22 -0.55 8.41 8.25 2ooyC1 HIS 453 HA 0.10 0.04 0.70 -0.75 4.63 4.71 2ooyC1 HIS 453 HB2 0.11 -0.03 0.05 -0.04 3.26 3.35 2ooyC1 HIS 453 HB3 0.07 0.07 -0.16 -0.04 3.20 3.14 2ooyC1 HIS 453 HD2 -0.00 0.16 0.01 -0.04 6.97 7.09 2ooyC1 HIS 453 HE1 0.09 0.14 0.04 -0.04 7.75 7.98 2ooyC1 PHE 454 H 0.48 0.07 0.11 -0.55 8.34 8.45 2ooyC1 PHE 454 HA 0.10 0.08 0.60 -0.75 4.62 4.64 2ooyC1 PHE 454 HB2 0.09 -0.01 0.06 -0.04 3.15 3.25 2ooyC1 PHE 454 HB3 0.09 -0.01 0.08 -0.04 3.06 3.18 2ooyC1 PHE 454 HD2 0.05 -0.00 0.06 -0.04 7.28 7.34 2ooyC1 PHE 454 HE2 -0.00 0.01 -0.00 -0.04 7.38 7.34 2ooyC1 PHE 454 HZ -0.02 0.00 -0.01 -0.04 7.32 7.24 2ooyC1 GLY 455 H 0.26 0.03 0.22 -0.55 8.43 8.40 2ooyC1 GLY 455 HA2 0.18 -0.05 0.48 -0.51 4.01 4.10 2ooyC1 GLY 455 HA3 0.23 0.11 0.33 -0.51 4.01 4.16 2ooyC1 VAL 456 H 0.18 0.48 0.32 -0.55 8.24 8.66 2ooyC1 VAL 456 HA 0.27 0.16 0.97 -0.75 4.13 4.78 2ooyC1 VAL 456 HB 0.13 -0.07 0.18 -0.04 2.12 2.32 2ooyC1 VAL 456 HG13 0.24 0.08 -0.07 -0.04 0.97 1.18 2ooyC1 VAL 456 HG23 0.08 -0.00 -0.12 -0.04 0.95 0.86 2ooyC1 ARG 457 H 0.09 0.13 0.13 -0.55 8.46 8.27 2ooyC1 ARG 457 HA 0.06 0.21 0.54 -0.75 4.34 4.39 2ooyC1 ARG 457 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.90 2ooyC1 ARG 457 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.80 2ooyC1 ARG 457 HG2 -0.14 0.03 0.03 -0.04 1.67 1.54 2ooyC1 ARG 457 HG3 -0.45 0.04 0.04 -0.04 1.67 1.25 2ooyC1 ARG 457 HD2 -0.13 -0.02 0.00 -0.04 3.22 3.03 2ooyC1 ARG 457 HD3 -0.33 0.01 -0.02 -0.04 3.22 2.85 2ooyC1 CYS 458 H 0.09 0.23 0.25 -0.55 8.50 8.53 2ooyC1 CYS 458 HA 0.11 0.12 0.82 -0.75 4.58 4.88 2ooyC1 CYS 458 HB2 0.35 -0.18 -0.07 -0.04 2.97 3.02 2ooyC1 CYS 458 HB3 0.17 0.02 -0.17 -0.04 2.97 2.95 2ooyC1 ARG 459 H 0.09 0.18 0.16 -0.55 8.46 8.34 2ooyC1 ARG 459 HA 0.13 0.39 0.97 -0.75 4.34 5.07 2ooyC1 GLY 460 H 0.14 0.29 0.25 -0.55 8.43 8.57 2ooyC1 GLY 460 HA2 0.09 0.02 0.32 -0.51 4.01 3.93 2ooyC1 GLY 460 HA3 0.07 0.07 0.48 -0.51 4.01 4.12 2ooyC1 ASP 461 H 0.02 0.21 0.17 -0.55 8.40 8.25 2ooyC1 ASP 461 HA 0.11 0.13 0.86 -0.75 4.63 4.98 2ooyC1 ASP 461 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 2ooyC1 ASP 461 HB3 0.03 -0.00 0.05 -0.04 2.70 2.73 2ooyC1 ALA 462 H -0.09 0.18 0.10 -0.55 8.40 8.05 2ooyC1 ALA 462 HA -0.74 0.06 0.10 -0.75 4.34 3.00 2ooyC1 ALA 462 HB3 -0.22 0.03 0.02 -0.04 1.41 1.20 2ooyC1 PRO 463 HA 0.00 0.11 0.41 -0.51 4.44 4.46 2ooyC1 PRO 463 HB2 -0.02 0.05 0.00 -0.04 2.28 2.27 2ooyC1 PRO 463 HB3 -0.06 0.07 0.04 -0.04 2.02 2.03 2ooyC1 PRO 463 HG2 0.05 0.07 0.01 -0.04 2.03 2.11 2ooyC1 PRO 463 HG3 0.17 0.05 -0.01 -0.04 2.03 2.20 2ooyC1 PRO 463 HD2 0.02 0.06 -0.15 -0.04 3.68 3.57 2ooyC1 PRO 463 HD3 0.05 0.01 -0.07 -0.04 3.65 3.60 2ooyC1 GLU 464 H -0.02 0.20 -0.02 -0.55 8.60 8.21 2ooyC1 GLU 464 HA -0.02 0.04 0.53 -0.75 4.29 4.09 2ooyC1 GLU 464 HB2 -0.03 0.07 0.20 -0.04 2.09 2.29 2ooyC1 GLU 464 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 2ooyC1 GLU 464 HG2 -0.01 -0.00 0.09 -0.04 2.34 2.38 2ooyC1 GLU 464 HG3 -0.00 -0.03 0.12 -0.04 2.34 2.38 2ooyC1 ILE 465 H -0.08 0.29 -0.21 -0.55 8.25 7.69 2ooyC1 ILE 465 HA -0.03 0.04 0.34 -0.75 4.18 3.77 2ooyC1 ILE 465 HB -0.20 0.16 0.02 -0.04 1.89 1.83 2ooyC1 ILE 465 HG12 -0.05 0.02 -0.07 -0.04 1.49 1.34 2ooyC1 ILE 465 HG13 -0.08 -0.08 -0.03 -0.04 1.21 0.98 2ooyC1 ILE 465 HG23 -0.06 -0.00 -0.19 -0.04 0.93 0.64 2ooyC1 ILE 465 HD13 -0.47 0.02 -0.54 -0.04 0.88 -0.15 2ooyC1 LEU 466 H -0.03 0.54 -0.20 -0.55 8.37 8.13 2ooyC1 LEU 466 HA -0.06 -0.03 0.16 -0.75 4.35 3.67 2ooyC1 LEU 466 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.55 2ooyC1 LEU 466 HB3 -0.10 0.11 0.14 -0.04 1.64 1.75 2ooyC1 LEU 466 HG 0.04 0.00 -0.01 -0.04 1.64 1.63 2ooyC1 LEU 466 HD13 -0.14 0.01 0.02 -0.04 0.93 0.78 2ooyC1 LEU 466 HD23 -0.49 0.01 -0.12 -0.04 0.89 0.25 2ooyC1 LEU 467 H -0.02 0.45 -0.60 -0.55 8.37 7.65 2ooyC1 LEU 467 HA 0.06 -0.01 0.36 -0.75 4.35 4.00 2ooyC1 LEU 467 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.63 2ooyC1 LEU 467 HB3 -0.02 0.23 0.38 -0.04 1.64 2.19 2ooyC1 LEU 467 HG -0.01 0.00 -0.14 -0.04 1.64 1.46 2ooyC1 LEU 467 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.82 2ooyC1 LEU 467 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 2ooyC1 ALA 468 H -0.00 0.44 0.17 -0.55 8.40 8.46 2ooyC1 ALA 468 HA 0.01 -0.03 0.54 -0.75 4.34 4.10 2ooyC1 ALA 468 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2ooyC1 VAL 469 H -0.04 0.55 -0.60 -0.55 8.24 7.59 2ooyC1 VAL 469 HA -0.05 0.03 0.36 -0.75 4.13 3.71 2ooyC1 VAL 469 HB -0.18 0.13 0.08 -0.04 2.12 2.12 2ooyC1 VAL 469 HG13 -0.19 -0.02 -0.15 -0.04 0.97 0.57 2ooyC1 VAL 469 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.79 2ooyC1 TYR 470 H -0.13 0.51 0.11 -0.55 8.29 8.23 2ooyC1 TYR 470 HA -0.49 0.01 0.42 -0.75 4.56 3.75 2ooyC1 TYR 470 HB2 -0.21 0.15 0.29 -0.04 3.06 3.25 2ooyC1 TYR 470 HB3 -0.33 -0.06 0.01 -0.04 2.98 2.55 2ooyC1 TYR 470 HD2 -1.10 0.06 0.01 -0.04 7.15 6.08 2ooyC1 TYR 470 HE2 -0.30 0.04 -0.03 -0.04 6.85 6.52 2ooyC1 ARG 471 H 0.02 0.75 -0.17 -0.55 8.46 8.51 2ooyC1 ARG 471 HA 0.03 -0.01 0.36 -0.75 4.34 3.96 2ooyC1 ARG 471 HB2 0.01 0.08 0.17 -0.04 1.90 2.12 2ooyC1 ARG 471 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 2ooyC1 ARG 471 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 2ooyC1 ARG 471 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 2ooyC1 ARG 471 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.06 2ooyC1 ARG 471 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2ooyC1 ALA 472 H 0.00 0.61 0.01 -0.55 8.40 8.48 2ooyC1 ALA 472 HA 0.02 -0.00 0.45 -0.75 4.34 4.06 2ooyC1 ALA 472 HB3 0.01 0.03 0.00 -0.04 1.41 1.42 2ooyC1 LEU 473 H -0.03 0.65 -0.38 -0.55 8.37 8.06 2ooyC1 LEU 473 HA 0.00 -0.06 0.63 -0.75 4.35 4.17 2ooyC1 LEU 473 HB2 -0.20 0.12 0.18 -0.04 1.64 1.70 2ooyC1 LEU 473 HB3 -0.04 -0.04 -0.07 -0.04 1.64 1.44 2ooyC1 LEU 473 HG 0.02 -0.02 -0.08 -0.04 1.64 1.53 2ooyC1 LEU 473 HD13 -0.22 -0.03 -0.18 -0.04 0.93 0.46 2ooyC1 LEU 473 HD23 0.17 -0.02 -0.01 -0.04 0.89 0.98 2ooyC1 GLN 474 H 0.05 0.37 -0.19 -0.55 8.47 8.15 2ooyC1 GLN 474 HA 0.25 0.10 0.60 -0.75 4.36 4.56 2ooyC1 GLN 474 HB2 0.11 0.03 0.13 -0.04 2.15 2.38 2ooyC1 GLN 474 HB3 0.06 -0.01 0.14 -0.04 2.02 2.17 2ooyC1 GLN 474 HG2 0.19 0.03 0.07 -0.04 2.40 2.65 2ooyC1 GLN 474 HG3 0.15 -0.08 -0.00 -0.04 2.39 2.42 2ooyC1 GLN 474 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 2ooyC1 GLN 474 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 2ooyC1 ARG 475 H 0.02 0.60 0.12 -0.55 8.46 8.64 2ooyC1 ARG 475 HA -0.01 0.09 0.40 -0.75 4.34 4.07 2ooyC1 ARG 475 HB2 0.01 -0.03 0.14 -0.04 1.90 1.97 2ooyC1 ARG 475 HB3 0.01 -0.06 0.07 -0.04 1.80 1.78 2ooyC1 ARG 475 HG2 0.02 0.39 0.16 -0.04 1.67 2.20 2ooyC1 ARG 475 HG3 0.02 0.01 0.01 -0.04 1.67 1.66 2ooyC1 ARG 475 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 2ooyC1 ARG 475 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.09 2ooyC1 ALA 476 H -0.06 0.26 -0.56 -0.55 8.40 7.49 2ooyC1 ALA 476 HA -0.02 0.15 0.87 -0.75 4.34 4.59 2ooyC1 ALA 476 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 2ooyC1 GLY 477 H -0.17 0.44 -0.15 -0.55 8.43 8.00 2ooyC1 GLY 477 HA2 -0.15 0.03 0.31 -0.51 4.01 3.69 2ooyC1 GLY 477 HA3 -0.19 0.09 0.73 -0.51 4.01 4.14 2ooyC1 ALA 478 H -0.79 -0.01 -0.31 -0.55 8.40 6.74 2ooyC1 ALA 478 HA -0.87 -0.02 0.57 -0.75 4.34 3.26 2ooyC1 ALA 478 HB3 -0.97 0.08 0.10 -0.04 1.41 0.58 2ooyC1 GLN 479 H -0.27 0.52 0.46 -0.55 8.47 8.64 2ooyC1 GLN 479 HA -0.54 0.20 0.81 -0.75 4.36 4.07 2ooyC1 GLN 479 HB2 -0.09 -0.02 0.22 -0.04 2.15 2.22 2ooyC1 GLN 479 HB3 -0.12 -0.05 0.09 -0.04 2.02 1.90 2ooyC1 GLN 479 HG2 -0.20 -0.02 0.12 -0.04 2.40 2.26 2ooyC1 GLN 479 HG3 -0.23 0.14 0.14 -0.04 2.39 2.40 2ooyC1 GLN 479 HE21 0.02 -0.04 0.01 -0.04 6.97 6.93 2ooyC1 GLN 479 HE22 -0.05 0.01 0.03 -0.04 7.69 7.63 2ooyC1 PHE 480 H -0.59 0.25 0.18 -0.55 8.34 7.64 2ooyC1 PHE 480 HA 0.09 0.07 0.66 -0.75 4.62 4.68 2ooyC1 PHE 480 HB2 0.21 0.16 -0.04 -0.04 3.15 3.45 2ooyC1 PHE 480 HB3 0.06 0.06 -0.00 -0.04 3.06 3.14 2ooyC1 PHE 480 HD2 0.08 0.07 -0.46 -0.04 7.28 6.93 2ooyC1 PHE 480 HE2 -0.04 0.06 -0.22 -0.04 7.38 7.13 2ooyC1 PHE 480 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.19 2ooyC1 THR 481 H 0.26 0.48 0.31 -0.55 8.28 8.78 2ooyC1 THR 481 HA 0.15 -0.02 0.60 -0.75 4.39 4.37 2ooyC1 THR 481 HB 0.16 -0.06 0.23 -0.04 4.32 4.61 2ooyC1 THR 481 HG23 0.10 0.01 -0.07 -0.04 1.22 1.22 2ooyC1 VAL 482 H 0.13 0.09 0.24 -0.55 8.24 8.15 2ooyC1 VAL 482 HA 0.03 0.15 0.72 -0.75 4.13 4.27 2ooyC1 VAL 482 HB 0.05 -0.02 0.14 -0.04 2.12 2.25 2ooyC1 VAL 482 HG13 -0.04 0.01 0.02 -0.04 0.97 0.91 2ooyC1 VAL 482 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 2ooyC1 PRO 483 HA 0.03 0.03 0.40 -0.51 4.44 4.39 2ooyC1 PRO 483 HB2 -0.17 -0.00 -0.04 -0.04 2.28 2.03 2ooyC1 PRO 483 HB3 -0.25 -0.05 0.00 -0.04 2.02 1.68 2ooyC1 PRO 483 HG2 -0.33 0.01 0.05 -0.04 2.03 1.73 2ooyC1 PRO 483 HG3 -0.17 0.08 0.09 -0.04 2.03 1.99 2ooyC1 PRO 483 HD2 -0.17 0.08 0.22 -0.04 3.68 3.77 2ooyC1 PRO 483 HD3 0.07 0.26 0.09 -0.04 3.65 4.03 2ooyC1 LYS 484 H 0.13 0.08 0.01 -0.55 8.42 8.09 2ooyC1 LYS 484 HA 0.10 0.27 0.86 -0.75 4.32 4.80 2ooyC1 LYS 484 HB2 0.07 -0.12 0.12 -0.04 1.87 1.90 2ooyC1 LYS 484 HB3 0.05 0.05 0.01 -0.04 1.79 1.86 2ooyC1 LYS 484 HG2 0.07 -0.04 -0.09 -0.04 1.46 1.36 2ooyC1 LYS 484 HG3 0.05 -0.02 -0.02 -0.04 1.46 1.42 2ooyC1 LYS 484 HD2 0.07 0.23 -0.28 -0.04 1.69 1.67 2ooyC1 LYS 484 HD3 0.06 0.02 -0.05 -0.04 1.68 1.67 2ooyC1 LYS 484 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 2ooyC1 LYS 484 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.92 2ooyC1 PRO 485 HA -0.19 0.06 0.28 -0.51 4.44 4.07 2ooyC1 PRO 485 HB2 -0.23 0.03 0.01 -0.04 2.28 2.05 2ooyC1 PRO 485 HB3 -0.75 -0.08 -0.03 -0.04 2.02 1.11 2ooyC1 PRO 485 HG2 -0.12 0.04 0.04 -0.04 2.03 1.95 2ooyC1 PRO 485 HG3 -0.33 0.01 -0.08 -0.04 2.03 1.59 2ooyC1 PRO 485 HD2 0.01 0.09 0.19 -0.04 3.68 3.94 2ooyC1 PRO 485 HD3 0.19 0.39 -0.06 -0.04 3.65 4.13 2ooyC1 VAL 486 H -0.06 1.04 0.25 -0.55 8.24 8.92 2ooyC1 VAL 486 HA -0.03 0.05 0.82 -0.75 4.13 4.21 2ooyC1 VAL 486 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 2ooyC1 VAL 486 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2ooyC1 VAL 486 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 2ooyC1 ASN 487 H -0.04 0.17 0.03 -0.55 8.53 8.14 2ooyC1 ASN 487 HA -0.04 0.04 0.29 -0.75 4.76 4.30 2ooyC1 ASN 487 HB2 -0.02 -0.09 0.30 -0.04 2.88 3.04 2ooyC1 ASN 487 HB3 -0.02 0.00 0.12 -0.04 2.79 2.85 2ooyC1 ASN 487 HD21 -0.00 -0.04 -0.16 -0.04 7.03 6.78 2ooyC1 ASN 487 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.70 2ooyC1 GLY 488 H -0.03 0.14 0.08 -0.55 8.43 8.08 2ooyC1 GLY 488 HA2 -0.05 0.05 0.49 -0.51 4.01 3.99 2ooyC1 GLY 488 HA3 -0.03 0.01 0.36 -0.51 4.01 3.84 2ooyC1 LYS 489 H -0.12 1.01 -0.28 -0.55 8.42 8.47 2ooyC1 LYS 489 HA -0.36 0.01 0.22 -0.75 4.32 3.43 2ooyC1 TYR 490 H 0.04 0.19 0.18 -0.55 8.29 8.14 2ooyC1 TYR 490 HA -0.00 0.07 -0.12 -0.75 4.56 3.75 2ooyC1 TYR 490 HB2 -0.01 0.00 0.08 -0.04 3.06 3.10 2ooyC1 TYR 490 HB3 -0.02 0.08 -0.08 -0.04 2.98 2.92 2ooyC1 TYR 490 HD2 -0.02 -0.00 -0.21 -0.04 7.15 6.87 2ooyC1 TYR 490 HE2 -0.02 0.07 -0.19 -0.04 6.85 6.66 2ooyC1 ARG 491 H 0.18 0.25 0.18 -0.55 8.46 8.52 2ooyC1 ARG 491 HA 0.09 0.25 1.00 -0.75 4.34 4.92 2ooyC1 SER 492 H 0.09 0.22 0.19 -0.55 8.46 8.42 2ooyC1 SER 492 HA 0.25 0.11 0.65 -0.75 4.49 4.74 2ooyC1 SER 492 HB2 0.07 0.05 0.02 -0.04 3.95 4.05 2ooyC1 SER 492 HB3 0.10 0.05 0.13 -0.04 3.93 4.18 2ooyC1 ASP 493 H 0.07 0.06 -0.18 -0.55 8.40 7.79 2ooyC1 ASP 493 HA 0.05 0.15 0.47 -0.75 4.63 4.54 2ooyC1 ASP 493 HB2 0.04 0.08 0.11 -0.04 2.71 2.90 2ooyC1 ASP 493 HB3 0.04 -0.02 0.09 -0.04 2.70 2.77 2ooyC1 MET 494 H 0.04 0.37 -0.79 -0.55 8.47 7.54 2ooyC1 MET 494 HA -0.03 0.06 0.31 -0.75 4.52 4.11 2ooyC1 MET 494 HB2 -0.25 -0.01 0.06 -0.04 2.15 1.92 2ooyC1 MET 494 HB3 -0.10 -0.09 0.08 -0.04 2.03 1.88 2ooyC1 MET 494 HG2 -0.15 0.21 0.13 -0.04 2.63 2.78 2ooyC1 MET 494 HG3 -0.85 -0.03 -0.16 -0.04 2.56 1.48 2ooyC1 MET 494 HE3 -0.28 -0.02 -0.07 -0.04 2.10 1.70 2ooyC1 TYR 495 H 0.11 0.43 -0.32 -0.55 8.29 7.97 2ooyC1 TYR 495 HA -0.07 0.07 0.40 -0.75 4.56 4.20 2ooyC1 TYR 495 HB2 -0.07 0.16 0.17 -0.04 3.06 3.27 2ooyC1 TYR 495 HB3 -0.10 -0.08 0.30 -0.04 2.98 3.06 2ooyC1 TYR 495 HD2 -0.06 0.05 0.05 -0.04 7.15 7.14 2ooyC1 TYR 495 HE2 -0.08 -0.01 -0.19 -0.04 6.85 6.53 2ooyC1 THR 496 H -0.01 0.39 -1.22 -0.55 8.28 6.89 2ooyC1 THR 496 HA -0.01 0.26 0.91 -0.75 4.39 4.80 2ooyC1 THR 496 HB 0.02 0.11 0.15 -0.04 4.32 4.56 2ooyC1 THR 496 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 2ooyC1 ILE 497 H -0.05 0.16 0.02 -0.55 8.25 7.84 2ooyC1 ILE 497 HA 0.04 0.14 0.83 -0.75 4.18 4.44 2ooyC1 ILE 497 HB -0.12 -0.10 0.12 -0.04 1.89 1.75 2ooyC1 ILE 497 HG12 -0.37 0.15 0.01 -0.04 1.49 1.24 2ooyC1 ILE 497 HG13 -0.14 -0.04 -0.08 -0.04 1.21 0.90 2ooyC1 ILE 497 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 2ooyC1 ILE 497 HD13 -0.65 -0.01 -0.03 -0.04 0.88 0.15 2ooyC1 LYS 498 H 0.09 0.21 0.24 -0.55 8.42 8.40 2ooyC1 LYS 498 HA 0.12 0.15 0.81 -0.75 4.32 4.65 2ooyC1 LYS 498 HB2 0.10 -0.06 0.18 -0.04 1.87 2.05 2ooyC1 LYS 498 HB3 0.11 0.01 -0.00 -0.04 1.79 1.86 2ooyC1 LYS 498 HG2 0.06 0.02 0.01 -0.04 1.46 1.50 2ooyC1 LYS 498 HG3 0.05 0.05 0.05 -0.04 1.46 1.58 2ooyC1 LYS 498 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2ooyC1 LYS 498 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 2ooyC1 LYS 498 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.91 2ooyC1 LYS 498 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 2ooyC1 SER 499 H 0.25 0.61 0.35 -0.55 8.46 9.12 2ooyC1 SER 499 HA 0.24 0.17 1.10 -0.75 4.49 5.26 2ooyC1 SER 499 HB2 0.22 0.27 0.19 -0.04 3.95 4.59 2ooyC1 SER 499 HB3 0.27 -0.04 -0.04 -0.04 3.93 4.08 2ooyC1 ARG 500 H 0.11 0.42 0.14 -0.55 8.46 8.57 2ooyC1 ARG 500 HA 0.34 0.26 1.01 -0.75 4.34 5.19 2ooyC1 ARG 500 HB2 0.43 0.03 -0.07 -0.04 1.90 2.25 2ooyC1 ARG 500 HB3 0.19 -0.02 0.04 -0.04 1.80 1.97 2ooyC1 ARG 500 HG2 0.32 0.00 -0.20 -0.04 1.67 1.74 2ooyC1 ARG 500 HG3 0.35 -0.12 -0.02 -0.04 1.67 1.83 2ooyC1 ARG 500 HD2 0.44 -0.01 -0.07 -0.04 3.22 3.54 2ooyC1 ARG 500 HD3 0.49 0.02 -0.07 -0.04 3.22 3.61 2ooyC1 TRP 501 H 0.17 0.36 0.30 -0.55 7.97 8.25 2ooyC1 TRP 501 HA -0.09 0.19 0.94 -0.75 4.62 4.91 2ooyC1 TRP 501 HB2 -0.05 0.03 0.00 -0.04 3.23 3.18 2ooyC1 TRP 501 HB3 -0.07 0.04 -0.30 -0.04 3.23 2.86 2ooyC1 TRP 501 HD1 0.06 0.03 -0.39 -0.04 7.22 6.89 2ooyC1 TRP 501 HE1 0.07 0.01 -0.13 -0.04 10.20 10.12 2ooyC1 TRP 501 HE3 -0.04 0.06 -0.14 -0.04 7.59 7.43 2ooyC1 TRP 501 HZ2 0.01 0.03 -0.05 -0.04 7.44 7.39 2ooyC1 TRP 501 HZ3 -0.02 0.03 -0.00 -0.04 7.13 7.09 2ooyC1 TRP 501 HH2 -0.02 -0.03 0.02 -0.04 7.19 7.12 2ooyC1 GLU 502 H -0.21 0.27 0.06 -0.55 8.60 8.18 2ooyC1 GLU 502 HA -0.39 -0.06 0.57 -0.75 4.29 3.65 2ooyC1 GLU 502 HB2 -0.17 0.06 0.11 -0.04 2.09 2.05 2ooyC1 GLU 502 HB3 -0.20 0.04 0.13 -0.04 1.99 1.92 2ooyC1 GLU 502 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.17 2ooyC1 GLU 502 HG3 -0.07 0.05 0.02 -0.04 2.34 2.30 2ooyC1 ILE 503 H -0.13 0.04 0.29 -0.55 8.25 7.90 2ooyC1 ILE 503 HA -0.06 0.08 0.47 -0.75 4.18 3.91 2ooyC1 ILE 503 HB -0.36 -0.13 -0.05 -0.04 1.89 1.31 2ooyC1 ILE 503 HG12 -0.14 -0.15 -0.08 -0.04 1.49 1.08 2ooyC1 ILE 503 HG13 -0.11 0.05 -0.00 -0.04 1.21 1.11 2ooyC1 ILE 503 HG23 -0.15 0.04 -0.04 -0.04 0.93 0.75 2ooyC1 ILE 503 HD13 -0.12 0.04 0.33 -0.04 0.88 1.08 2ooyC1 PRO 504 HA -0.03 0.28 0.71 -0.51 4.44 4.89 2ooyC1 PRO 504 HB2 0.02 -0.06 0.06 -0.04 2.28 2.26 2ooyC1 PRO 504 HB3 0.02 0.10 0.06 -0.04 2.02 2.15 2ooyC1 PRO 504 HG2 0.03 -0.01 0.05 -0.04 2.03 2.07 2ooyC1 PRO 504 HG3 0.06 0.18 0.04 -0.04 2.03 2.26 2ooyC1 PRO 504 HD2 -0.10 -0.07 0.20 -0.04 3.68 3.66 2ooyC1 PRO 504 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2ooyC1 HIS 505 H -0.17 0.12 -0.01 -0.55 8.41 7.81 2ooyC1 HIS 505 HA -0.01 0.10 -0.04 -0.75 4.63 3.93 2ooyC1 HIS 505 HB2 -0.02 0.03 0.04 -0.04 3.26 3.28 2ooyC1 HIS 505 HB3 -0.02 0.01 0.06 -0.04 3.20 3.21 2ooyC1 HIS 505 HD2 -0.04 -0.00 0.02 -0.04 6.97 6.90 2ooyC1 HIS 505 HE1 -0.07 0.03 -0.05 -0.04 7.75 7.61 2ooyC1 CYS 506 H -0.26 -0.03 -0.60 -0.55 8.50 7.07 2ooyC1 CYS 506 HA 0.09 0.15 0.49 -0.75 4.58 4.55 2ooyC1 CYS 506 HB2 -0.09 -0.08 -0.02 -0.04 2.97 2.73 2ooyC1 CYS 506 HB3 0.01 0.00 -0.08 -0.04 2.97 2.86 2ooyC1 LYS 507 H -0.06 0.05 -0.20 -0.55 8.42 7.66 2ooyC1 LYS 507 HA 0.00 0.24 0.57 -0.75 4.32 4.38 2ooyC1 LYS 507 HB2 -0.04 -0.10 0.19 -0.04 1.87 1.88 2ooyC1 LYS 507 HB3 -0.06 0.16 0.18 -0.04 1.79 2.04 2ooyC1 LYS 507 HG2 -0.05 -0.06 0.10 -0.04 1.46 1.42 2ooyC1 LYS 507 HG3 -0.03 0.01 0.18 -0.04 1.46 1.58 2ooyC1 LYS 507 HD2 0.00 0.12 0.05 -0.04 1.69 1.82 2ooyC1 LYS 507 HD3 -0.00 -0.06 0.04 -0.04 1.68 1.62 2ooyC1 LYS 507 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 2ooyC1 LYS 507 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2ooyC1 ARG 508 H 0.02 0.41 -1.41 -0.55 8.46 6.93 2ooyC1 ARG 508 HA 0.01 0.10 0.49 -0.75 4.34 4.18 2ooyC1 ARG 508 HB2 0.02 0.11 -0.21 -0.04 1.90 1.78 2ooyC1 ARG 508 HB3 0.05 0.17 -0.11 -0.04 1.80 1.86 2ooyC1 ARG 508 HG2 0.03 -0.03 -0.17 -0.04 1.67 1.46 2ooyC1 ARG 508 HG3 0.02 -0.02 -0.09 -0.04 1.67 1.54 2ooyC1 ARG 508 HD2 0.05 -0.07 -0.08 -0.04 3.22 3.08 2ooyC1 ARG 508 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.11 2ooyC1 GLU 509 H 0.04 0.45 0.07 -0.55 8.60 8.61 2ooyC1 GLU 509 HA 0.02 0.16 0.87 -0.75 4.29 4.58 2ooyC1 GLU 509 HB2 0.02 -0.03 0.16 -0.04 2.09 2.20 2ooyC1 GLU 509 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 2ooyC1 GLU 509 HG2 0.05 0.17 0.22 -0.04 2.34 2.74 2ooyC1 GLU 509 HG3 0.03 -0.05 0.22 -0.04 2.34 2.49 2ooyC1 GLY 510 H 0.02 0.23 -0.33 -0.55 8.43 7.81 2ooyC1 GLY 510 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 2ooyC1 GLY 510 HA3 0.03 -0.06 0.17 -0.51 4.01 3.64 2ooyC1 LYS 511 H 0.04 0.10 0.21 -0.55 8.42 8.21 2ooyC1 LYS 511 HA 0.05 -0.08 0.37 -0.75 4.32 3.90 2ooyC1 ASN 512 H 0.07 0.13 0.03 -0.55 8.53 8.21 2ooyC1 ASN 512 HA 0.12 0.18 0.92 -0.75 4.76 5.23 2ooyC1 ASN 512 HB2 0.08 -0.00 0.15 -0.04 2.88 3.07 2ooyC1 ASN 512 HB3 0.12 -0.01 0.21 -0.04 2.79 3.07 2ooyC1 ASN 512 HD21 0.09 0.02 0.02 -0.04 7.03 7.11 2ooyC1 ASN 512 HD22 0.07 -0.02 0.02 -0.04 7.74 7.77 2ooyC1 THR 513 H 0.11 0.17 -0.01 -0.55 8.28 8.00 2ooyC1 THR 513 HA 0.12 0.09 0.81 -0.75 4.39 4.65 2ooyC1 THR 513 HB -0.01 -0.01 -0.04 -0.04 4.32 4.22 2ooyC1 THR 513 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 2ooyC1 TYR 514 H 0.01 -0.06 0.19 -0.55 8.29 7.87 2ooyC1 TYR 514 HA -0.05 0.28 0.46 -0.75 4.56 4.49 2ooyC1 TYR 514 HB2 -0.06 0.27 -0.36 -0.04 3.06 2.86 2ooyC1 TYR 514 HB3 -0.25 -0.14 0.05 -0.04 2.98 2.59 2ooyC1 TYR 514 HD2 0.00 -0.11 -0.24 -0.04 7.15 6.76 2ooyC1 TYR 514 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 2ooyC1 ALA 515 H -0.33 0.06 0.17 -0.55 8.40 7.76 2ooyC1 ALA 515 HA -0.08 0.39 0.91 -0.75 4.34 4.80 2ooyC1 ALA 515 HB3 0.10 0.02 -0.12 -0.04 1.41 1.37 2ooyC1 TYR 516 H 0.00 0.42 0.37 -0.55 8.29 8.53 2ooyC1 TYR 516 HA 0.24 0.40 1.09 -0.75 4.56 5.53 2ooyC1 TYR 516 HB2 0.03 -0.10 -0.00 -0.04 3.06 2.95 2ooyC1 TYR 516 HB3 0.09 0.09 0.03 -0.04 2.98 3.15 2ooyC1 TYR 516 HD2 0.09 0.05 -0.11 -0.04 7.15 7.14 2ooyC1 TYR 516 HE2 0.09 0.02 -0.16 -0.04 6.85 6.76 2ooyC1 ILE 517 H 0.32 0.51 0.34 -0.55 8.25 8.86 2ooyC1 ILE 517 HA 0.09 0.28 1.00 -0.75 4.18 4.81 2ooyC1 ILE 517 HB 0.28 -0.00 -0.02 -0.04 1.89 2.10 2ooyC1 ILE 517 HG12 -0.07 -0.02 -0.33 -0.04 1.49 1.02 2ooyC1 ILE 517 HG13 -0.47 0.04 -0.19 -0.04 1.21 0.54 2ooyC1 ILE 517 HG23 0.18 0.00 -0.30 -0.04 0.93 0.77 2ooyC1 ILE 517 HD13 -0.01 0.03 -0.25 -0.04 0.88 0.61 2ooyC1 GLU 518 H 0.08 0.58 0.31 -0.55 8.60 9.02 2ooyC1 GLU 518 HA 0.10 0.24 1.11 -0.75 4.29 4.98 2ooyC1 GLU 518 HB2 0.05 -0.05 -0.01 -0.04 2.09 2.04 2ooyC1 GLU 518 HB3 0.04 -0.03 0.15 -0.04 1.99 2.10 2ooyC1 GLU 518 HG2 0.04 -0.04 -0.31 -0.04 2.34 2.00 2ooyC1 GLU 518 HG3 0.04 0.16 -0.21 -0.04 2.34 2.29 2ooyC1 LEU 519 H 0.07 1.15 0.42 -0.55 8.37 9.46 2ooyC1 LEU 519 HA 0.07 0.16 0.97 -0.75 4.35 4.80 2ooyC1 LEU 519 HB2 -0.02 -0.03 0.14 -0.04 1.64 1.69 2ooyC1 LEU 519 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.54 2ooyC1 LEU 519 HG 0.09 -0.05 -0.16 -0.04 1.64 1.48 2ooyC1 LEU 519 HD13 0.15 0.01 -0.15 -0.04 0.93 0.90 2ooyC1 LEU 519 HD23 0.05 0.00 -0.11 -0.04 0.89 0.79 2ooyC1 GLN 520 H 0.06 0.76 0.33 -0.55 8.47 9.08 2ooyC1 GLN 520 HA -0.05 0.26 0.82 -0.75 4.36 4.64 2ooyC1 GLN 520 HB2 -0.04 0.02 -0.08 -0.04 2.15 2.01 2ooyC1 GLN 520 HB3 0.03 -0.04 0.04 -0.04 2.02 2.01 2ooyC1 GLN 520 HG2 -0.42 -0.08 -0.09 -0.04 2.40 1.77 2ooyC1 GLN 520 HG3 -1.01 -0.06 -0.38 -0.04 2.39 0.90 2ooyC1 GLN 520 HE21 -0.16 -0.10 0.06 -0.04 6.97 6.73 2ooyC1 GLN 520 HE22 -0.59 0.31 -0.03 -0.04 7.69 7.33 2ooyC1 LEU 521 H -0.09 0.61 0.27 -0.55 8.37 8.62 2ooyC1 LEU 521 HA 0.04 0.31 1.09 -0.75 4.35 5.04 2ooyC1 LEU 521 HB2 0.05 -0.02 -0.02 -0.04 1.64 1.61 2ooyC1 LEU 521 HB3 0.03 -0.02 0.20 -0.04 1.64 1.81 2ooyC1 LEU 521 HG 0.02 -0.03 -0.09 -0.04 1.64 1.50 2ooyC1 LEU 521 HD13 -0.27 -0.01 -0.29 -0.04 0.93 0.32 2ooyC1 LEU 521 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 2ooyC1 TYR 522 H 0.25 0.51 0.35 -0.55 8.29 8.85 2ooyC1 TYR 522 HA 0.02 0.18 0.96 -0.75 4.56 4.96 2ooyC1 TYR 522 HB2 0.04 -0.04 0.03 -0.04 3.06 3.06 2ooyC1 TYR 522 HB3 0.01 0.10 0.05 -0.04 2.98 3.10 2ooyC1 TYR 522 HD2 0.02 0.03 -0.03 -0.04 7.15 7.13 2ooyC1 TYR 522 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.73 2ooyC1 GLU 523 H 0.14 0.16 0.16 -0.55 8.60 8.52 2ooyC1 GLU 523 HA -0.19 0.18 0.80 -0.75 4.29 4.32 2ooyC1 GLU 523 HB2 0.04 -0.06 -0.00 -0.04 2.09 2.03 2ooyC1 GLU 523 HB3 0.00 -0.03 0.09 -0.04 1.99 2.01 2ooyC1 GLU 523 HG2 -0.14 -0.00 -0.38 -0.04 2.34 1.78 2ooyC1 GLU 523 HG3 -0.44 0.26 0.06 -0.04 2.34 2.18 2ooyC1 VAL 524 H -0.25 0.88 0.46 -0.55 8.24 8.78 2ooyC1 VAL 524 HA -0.05 0.15 0.92 -0.75 4.13 4.39 2ooyC1 VAL 524 HB -0.09 -0.02 -0.02 -0.04 2.12 1.95 2ooyC1 VAL 524 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.78 2ooyC1 VAL 524 HG23 -0.01 0.00 -0.28 -0.04 0.95 0.62 2ooyC1 MET 525 H -0.20 0.24 0.29 -0.55 8.47 8.25 2ooyC1 MET 525 HA -0.09 0.18 0.44 -0.75 4.52 4.29 2ooyC1 MET 525 HB2 -0.10 0.06 0.12 -0.04 2.15 2.18 2ooyC1 MET 525 HB3 -0.07 0.00 0.23 -0.04 2.03 2.15 2ooyC1 MET 525 HG2 -0.05 0.09 0.05 -0.04 2.63 2.67 2ooyC1 MET 525 HG3 -0.07 -0.08 -0.27 -0.04 2.56 2.09 2ooyC1 MET 525 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02 2ooyC1 PRO 526 HA -0.14 0.06 0.78 -0.51 4.44 4.63 2ooyC1 PRO 526 HB2 -0.04 0.04 0.03 -0.04 2.28 2.27 2ooyC1 PRO 526 HB3 -0.04 0.03 0.16 -0.04 2.02 2.12 2ooyC1 PRO 526 HG2 -0.05 0.04 0.10 -0.04 2.03 2.08 2ooyC1 PRO 526 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 2ooyC1 PRO 526 HD2 -0.06 0.11 0.24 -0.04 3.68 3.93 2ooyC1 PRO 526 HD3 -0.06 0.13 0.11 -0.04 3.65 3.78 2ooyC1 GLY 527 H -0.05 0.09 0.17 -0.55 8.43 8.10 2ooyC1 GLY 527 HA2 0.13 0.26 0.43 -0.51 4.01 4.31 2ooyC1 GLY 527 HA3 0.01 -0.02 0.48 -0.51 4.01 3.97 2ooyC1 CYS 528 H -0.58 0.33 -0.63 -0.55 8.50 7.08 2ooyC1 CYS 528 HA -0.12 0.46 1.18 -0.75 4.58 5.35 2ooyC1 CYS 528 HB2 -0.19 -0.29 0.13 -0.04 2.97 2.58 2ooyC1 CYS 528 HB3 -0.10 0.03 0.04 -0.04 2.97 2.90 2ooyC1 PHE 529 H 0.19 0.49 0.30 -0.55 8.34 8.77 2ooyC1 PHE 529 HA 0.03 0.17 1.04 -0.75 4.62 5.10 2ooyC1 PHE 529 HB2 0.03 -0.03 -0.17 -0.04 3.15 2.93 2ooyC1 PHE 529 HB3 0.01 0.17 0.03 -0.04 3.06 3.24 2ooyC1 PHE 529 HD2 -0.03 0.11 -0.40 -0.04 7.28 6.91 2ooyC1 PHE 529 HE2 -0.04 0.10 -0.36 -0.04 7.38 7.04 2ooyC1 PHE 529 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.19 2ooyC1 MET 530 H 0.27 0.57 0.29 -0.55 8.47 9.05 2ooyC1 MET 530 HA 0.15 0.19 0.69 -0.75 4.52 4.79 2ooyC1 MET 530 HB2 0.11 0.02 -0.24 -0.04 2.15 1.99 2ooyC1 MET 530 HB3 0.19 -0.07 -0.02 -0.04 2.03 2.10 2ooyC1 MET 530 HG2 0.21 -0.01 -0.59 -0.04 2.63 2.20 2ooyC1 MET 530 HG3 0.18 0.18 -0.27 -0.04 2.56 2.62 2ooyC1 MET 530 HE3 0.22 0.05 -0.12 -0.04 2.10 2.21 2ooyC1 LEU 531 H 0.15 0.86 0.17 -0.55 8.37 9.00 2ooyC1 LEU 531 HA 0.11 0.22 0.94 -0.75 4.35 4.87 2ooyC1 LEU 531 HB2 0.09 0.05 0.07 -0.04 1.64 1.80 2ooyC1 LEU 531 HB3 0.10 -0.08 0.25 -0.04 1.64 1.86 2ooyC1 LEU 531 HG 0.07 -0.02 -0.26 -0.04 1.64 1.39 2ooyC1 LEU 531 HD13 0.02 0.03 -0.17 -0.04 0.93 0.76 2ooyC1 LEU 531 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.78 2ooyC1 ASP 532 H 0.19 0.84 0.26 -0.55 8.40 9.14 2ooyC1 ASP 532 HA 0.20 -0.02 0.76 -0.75 4.63 4.82 2ooyC1 ASP 532 HB2 0.24 -0.03 -0.04 -0.04 2.71 2.84 2ooyC1 ASP 532 HB3 0.33 0.07 0.12 -0.04 2.70 3.18 2ooyC1 VAL 533 H 0.18 0.13 0.24 -0.55 8.24 8.23 2ooyC1 VAL 533 HA 0.13 0.22 0.75 -0.75 4.13 4.48 2ooyC1 VAL 533 HB 0.18 -0.05 0.13 -0.04 2.12 2.33 2ooyC1 VAL 533 HG13 0.17 -0.01 -0.21 -0.04 0.97 0.88 2ooyC1 VAL 533 HG23 0.07 0.03 -0.10 -0.04 0.95 0.92 2ooyC1 LYS 534 H 0.12 0.42 0.19 -0.55 8.42 8.59 2ooyC1 LYS 534 HA -0.02 0.10 0.98 -0.75 4.32 4.62 2ooyC1 LYS 534 HB2 -0.00 0.02 -0.01 -0.04 1.87 1.84 2ooyC1 LYS 534 HB3 0.04 0.09 -0.03 -0.04 1.79 1.85 2ooyC1 LYS 534 HG2 -0.07 -0.12 -0.53 -0.04 1.46 0.71 2ooyC1 LYS 534 HG3 -0.08 0.11 -0.13 -0.04 1.46 1.31 2ooyC1 LYS 534 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 2ooyC1 LYS 534 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.50 2ooyC1 LYS 534 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.90 2ooyC1 LYS 534 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2ooyC1 SER 535 H -0.93 0.14 0.14 -0.55 8.46 7.27 2ooyC1 SER 535 HA -0.39 0.12 0.76 -0.75 4.49 4.24 2ooyC1 SER 535 HB2 -1.55 -0.04 0.12 -0.04 3.95 2.44 2ooyC1 SER 535 HB3 -1.45 -0.01 0.18 -0.04 3.93 2.61 2ooyC1 ASN 536 H -0.10 0.45 0.37 -0.55 8.53 8.71 2ooyC1 ASN 536 HA -0.15 0.17 0.36 -0.75 4.76 4.39 2ooyC1 ASN 536 HB2 -0.04 -0.02 0.14 -0.04 2.88 2.91 2ooyC1 ASN 536 HB3 -0.07 0.07 0.08 -0.04 2.79 2.84 2ooyC1 ASN 536 HD21 0.03 -0.03 -0.14 -0.04 7.03 6.85 2ooyC1 ASN 536 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 2ooyC1 GLY 537 H -0.10 0.19 0.32 -0.55 8.43 8.28 2ooyC1 GLY 537 HA2 -0.13 0.12 0.41 -0.51 4.01 3.91 2ooyC1 GLY 537 HA3 0.24 0.09 0.42 -0.51 4.01 4.24 2ooyC1 TYR 538 H 0.01 0.36 0.19 -0.55 8.29 8.30 2ooyC1 TYR 538 HA -0.02 0.26 0.82 -0.75 4.56 4.87 2ooyC1 TYR 538 HB2 0.02 0.02 0.21 -0.04 3.06 3.27 2ooyC1 TYR 538 HB3 0.01 0.03 0.14 -0.04 2.98 3.13 2ooyC1 TYR 538 HD2 0.01 0.11 0.15 -0.04 7.15 7.38 2ooyC1 TYR 538 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.82 2ooyC1 LYS 539 H 0.11 0.36 -0.07 -0.55 8.42 8.27 2ooyC1 LYS 539 HA -0.02 0.11 0.67 -0.75 4.32 4.32 2ooyC1 LYS 539 HB2 0.29 -0.06 -0.15 -0.04 1.87 1.91 2ooyC1 LYS 539 HB3 0.12 -0.03 0.04 -0.04 1.79 1.88 2ooyC1 LYS 539 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.30 2ooyC1 LYS 539 HG3 -0.30 0.03 -0.07 -0.04 1.46 1.07 2ooyC1 LYS 539 HD2 -0.02 0.21 0.23 -0.04 1.69 2.08 2ooyC1 LYS 539 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2ooyC1 LYS 539 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2ooyC1 LYS 539 HE3 -0.25 -0.02 0.02 -0.04 2.99 2.70 2ooyC1 ASP 540 H -0.05 0.11 0.04 -0.55 8.40 7.95 2ooyC1 ASP 540 HA 0.03 0.01 0.63 -0.75 4.63 4.54 2ooyC1 ASP 540 HB2 0.01 0.00 0.09 -0.04 2.71 2.77 2ooyC1 ASP 540 HB3 -0.04 -0.00 0.16 -0.04 2.70 2.77 2ooyC1 ILE 541 H 0.02 0.61 0.37 -0.55 8.25 8.71 2ooyC1 ILE 541 HA -0.03 0.01 0.06 -0.75 4.18 3.47 2ooyC1 ILE 541 HB -0.15 0.09 0.17 -0.04 1.89 1.96 2ooyC1 ILE 541 HG12 -0.30 -0.04 -0.00 -0.04 1.49 1.12 2ooyC1 ILE 541 HG13 -0.05 -0.04 0.00 -0.04 1.21 1.08 2ooyC1 ILE 541 HG23 -0.04 0.00 0.16 -0.04 0.93 1.01 2ooyC1 ILE 541 HD13 -0.04 0.02 -0.09 -0.04 0.88 0.73 2ooyC1 TYR 542 H 0.03 1.02 0.74 -0.55 8.29 9.53 2ooyC1 TYR 542 HA 0.02 0.02 0.15 -0.75 4.56 3.99 2ooyC1 TYR 542 HB2 0.02 -0.05 0.07 -0.04 3.06 3.06 2ooyC1 TYR 542 HB3 0.03 0.05 0.09 -0.04 2.98 3.11 2ooyC1 TYR 542 HD2 0.02 -0.06 -0.01 -0.04 7.15 7.05 2ooyC1 TYR 542 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.81 2ooyC1 ASP 554 HA 0.01 -0.14 0.20 -0.75 4.63 3.95 2ooyC1 ASP 554 HB2 0.01 0.03 0.01 -0.04 2.71 2.72 2ooyC1 ASP 554 HB3 0.01 -0.04 0.03 -0.04 2.70 2.67 2ooyC1 ASP 555 H 0.02 0.02 0.06 -0.55 8.40 7.94 2ooyC1 ASP 555 HA 0.03 -0.11 0.39 -0.75 4.63 4.19 2ooyC1 ASP 555 HB2 0.03 0.14 -0.04 -0.04 2.71 2.80 2ooyC1 ASP 555 HB3 0.04 -0.01 -0.02 -0.04 2.70 2.66 2ooyC1 LEU 556 H 0.04 0.03 0.10 -0.55 8.37 7.99 2ooyC1 LEU 556 HA 0.03 -0.00 -0.08 -0.75 4.35 3.54 2ooyC1 LEU 556 HB2 0.05 -0.02 -0.12 -0.04 1.64 1.52 2ooyC1 LEU 556 HB3 0.03 0.01 0.06 -0.04 1.64 1.70 2ooyC1 LEU 556 HG 0.04 -0.01 0.08 -0.04 1.64 1.71 2ooyC1 LEU 556 HD13 0.06 -0.01 0.08 -0.04 0.93 1.01 2ooyC1 LEU 556 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 2ooyC1 LYS 557 H 0.02 0.16 -0.07 -0.55 8.42 7.97 2ooyC1 LYS 557 HA 0.05 0.14 0.76 -0.75 4.32 4.52 2ooyC1 LYS 557 HB2 -0.09 -0.03 0.12 -0.04 1.87 1.83 2ooyC1 LYS 557 HB3 -0.07 0.08 0.09 -0.04 1.79 1.85 2ooyC1 LYS 557 HG2 -0.01 -0.14 0.06 -0.04 1.46 1.34 2ooyC1 LYS 557 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 2ooyC1 LYS 557 HD2 -0.01 0.19 -0.03 -0.04 1.69 1.79 2ooyC1 LYS 557 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 2ooyC1 LYS 557 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 2ooyC1 LYS 557 HE3 -0.03 0.09 0.01 -0.04 2.99 3.02 2ooyC1 SER 558 H 0.18 0.35 -0.18 -0.55 8.46 8.26 2ooyC1 SER 558 HA 0.12 0.02 0.57 -0.75 4.49 4.45 2ooyC1 SER 558 HB2 0.14 0.00 0.10 -0.04 3.95 4.14 2ooyC1 SER 558 HB3 0.21 0.14 0.17 -0.04 3.93 4.40 2ooyC1 SER 559 H 0.12 0.14 0.16 -0.55 8.46 8.34 2ooyC1 SER 559 HA 0.05 0.14 0.47 -0.75 4.49 4.40 2ooyC1 SER 559 HB2 -0.26 -0.04 0.06 -0.04 3.95 3.68 2ooyC1 SER 559 HB3 -0.03 0.07 0.12 -0.04 3.93 4.06 2ooyC1 PHE 560 H 0.34 0.12 -0.44 -0.55 8.34 7.81 2ooyC1 PHE 560 HA 0.12 -0.08 0.59 -0.75 4.62 4.48 2ooyC1 PHE 560 HB2 0.04 0.03 0.01 -0.04 3.15 3.18 2ooyC1 PHE 560 HB3 0.02 0.06 -0.04 -0.04 3.06 3.06 2ooyC1 PHE 560 HD2 0.02 -0.04 -0.03 -0.04 7.28 7.19 2ooyC1 PHE 560 HE2 0.00 0.03 -0.04 -0.04 7.38 7.34 2ooyC1 PHE 560 HZ 0.01 0.05 -0.04 -0.04 7.32 7.30 2ooyC1 PRO 561 HA 0.23 0.03 0.35 -0.51 4.44 4.55 2ooyC1 PRO 561 HB2 -0.03 0.05 -0.11 -0.04 2.28 2.15 2ooyC1 PRO 561 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2ooyC1 PRO 561 HG2 -0.28 0.09 0.04 -0.04 2.03 1.84 2ooyC1 PRO 561 HG3 -0.28 0.03 0.08 -0.04 2.03 1.82 2ooyC1 PRO 561 HD2 -0.92 0.28 0.59 -0.04 3.68 3.59 2ooyC1 PRO 561 HD3 -0.08 0.06 0.13 -0.04 3.65 3.71 2ooyC1 PHE 562 H 0.45 0.25 -0.25 -0.55 8.34 8.23 2ooyC1 PHE 562 HA -0.12 0.02 0.10 -0.75 4.62 3.87 2ooyC1 PHE 562 HB2 -0.02 0.02 0.04 -0.04 3.15 3.14 2ooyC1 PHE 562 HB3 -0.06 0.16 -0.00 -0.04 3.06 3.12 2ooyC1 PHE 562 HD2 -0.18 0.05 -0.02 -0.04 7.28 7.08 2ooyC1 PHE 562 HE2 -0.10 0.02 -0.16 -0.04 7.38 7.10 2ooyC1 PHE 562 HZ -0.05 0.14 -0.18 -0.04 7.32 7.19 2ooyC1 LEU 563 H -0.39 0.45 0.01 -0.55 8.37 7.89 2ooyC1 LEU 563 HA -0.66 0.08 0.58 -0.75 4.35 3.59 2ooyC1 LEU 563 HB2 -1.07 -0.03 0.12 -0.04 1.64 0.61 2ooyC1 LEU 563 HB3 -0.31 0.00 0.04 -0.04 1.64 1.33 2ooyC1 LEU 563 HG -0.32 0.08 0.09 -0.04 1.64 1.45 2ooyC1 LEU 563 HD13 -0.42 -0.01 -0.01 -0.04 0.93 0.44 2ooyC1 LEU 563 HD23 -0.25 0.00 0.03 -0.04 0.89 0.64 2ooyC1 ASP 564 H -0.02 0.26 0.11 -0.55 8.40 8.20 2ooyC1 ASP 564 HA -0.01 0.04 0.36 -0.75 4.63 4.26 2ooyC1 ASP 564 HB2 0.02 0.02 0.03 -0.04 2.71 2.74 2ooyC1 ASP 564 HB3 0.05 0.03 0.10 -0.04 2.70 2.83 2ooyC1 LEU 565 H -0.26 0.35 -0.41 -0.55 8.37 7.51 2ooyC1 LEU 565 HA -0.32 0.08 0.46 -0.75 4.35 3.82 2ooyC1 LEU 565 HB2 -0.58 0.10 -0.08 -0.04 1.64 1.03 2ooyC1 LEU 565 HB3 -1.51 0.01 -0.12 -0.04 1.64 -0.01 2ooyC1 LEU 565 HG -0.68 0.05 -0.14 -0.04 1.64 0.82 2ooyC1 LEU 565 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2ooyC1 LEU 565 HD23 -0.16 -0.02 -0.31 -0.04 0.89 0.37 2ooyC1 CYS 566 H -0.53 0.44 -0.27 -0.55 8.50 7.58 2ooyC1 CYS 566 HA -0.36 -0.01 0.48 -0.75 4.58 3.95 2ooyC1 CYS 566 HB2 -0.51 0.13 0.34 -0.04 2.97 2.88 2ooyC1 CYS 566 HB3 -0.31 -0.06 0.04 -0.04 2.97 2.60 2ooyC1 ALA 567 H -0.20 0.51 -0.09 -0.55 8.40 8.07 2ooyC1 ALA 567 HA -0.09 -0.01 0.25 -0.75 4.34 3.73 2ooyC1 ALA 567 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 2ooyC1 MET 568 H -0.08 0.31 -0.53 -0.55 8.47 7.61 2ooyC1 MET 568 HA 0.03 0.03 0.31 -0.75 4.52 4.14 2ooyC1 MET 568 HB2 0.07 0.09 0.20 -0.04 2.15 2.47 2ooyC1 MET 568 HB3 0.31 0.01 0.12 -0.04 2.03 2.44 2ooyC1 MET 568 HG2 0.11 0.01 0.03 -0.04 2.63 2.74 2ooyC1 MET 568 HG3 0.08 -0.05 0.01 -0.04 2.56 2.57 2ooyC1 MET 568 HE3 0.13 -0.01 -0.04 -0.04 2.10 2.13 2ooyC1 LEU 569 H 0.11 0.49 0.09 -0.55 8.37 8.52 2ooyC1 LEU 569 HA 0.16 0.04 0.37 -0.75 4.35 4.17 2ooyC1 LEU 569 HB2 0.03 0.11 0.16 -0.04 1.64 1.90 2ooyC1 LEU 569 HB3 -0.05 0.08 0.03 -0.04 1.64 1.65 2ooyC1 LEU 569 HG 0.27 -0.02 -0.04 -0.04 1.64 1.81 2ooyC1 LEU 569 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2ooyC1 LEU 569 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 2ooyC1 VAL 570 H -0.12 0.42 -0.69 -0.55 8.24 7.29 2ooyC1 VAL 570 HA -0.42 -0.02 0.15 -0.75 4.13 3.09 2ooyC1 VAL 570 HB -0.20 0.10 0.09 -0.04 2.12 2.07 2ooyC1 VAL 570 HG13 -0.61 -0.02 -0.16 -0.04 0.97 0.14 2ooyC1 VAL 570 HG23 -0.17 0.02 -0.06 -0.04 0.95 0.71 2ooyC1 CYS 571 H -0.13 0.57 0.09 -0.55 8.50 8.48 2ooyC1 CYS 571 HA -0.06 -0.06 0.35 -0.75 4.58 4.06 2ooyC1 CYS 571 HB2 -0.01 0.08 0.24 -0.04 2.97 3.23 2ooyC1 CYS 571 HB3 0.01 -0.08 0.03 -0.04 2.97 2.88 2ooyC1 LYS 572 H -0.03 0.69 -0.32 -0.55 8.42 8.20 2ooyC1 LYS 572 HA 0.02 -0.01 0.44 -0.75 4.32 4.01 2ooyC1 LYS 572 HB2 0.03 0.10 0.08 -0.04 1.87 2.03 2ooyC1 LYS 572 HB3 0.02 -0.12 0.05 -0.04 1.79 1.70 2ooyC1 LYS 572 HG2 0.04 0.03 -0.12 -0.04 1.46 1.36 2ooyC1 LYS 572 HG3 0.02 -0.09 -0.02 -0.04 1.46 1.32 2ooyC1 LYS 572 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.60 2ooyC1 LYS 572 HD3 0.03 -0.02 -0.10 -0.04 1.68 1.55 2ooyC1 LYS 572 HE2 0.02 -0.02 -0.14 -0.04 2.99 2.80 2ooyC1 LYS 572 HE3 0.02 -0.08 -0.05 -0.04 2.99 2.84 2ooyC1 LEU 573 H -0.07 0.71 0.09 -0.55 8.37 8.56 2ooyC1 LEU 573 HA 0.05 -0.04 0.37 -0.75 4.35 3.98 2ooyC1 LEU 573 HB2 -0.24 0.15 0.17 -0.04 1.64 1.67 2ooyC1 LEU 573 HB3 0.09 -0.11 0.04 -0.04 1.64 1.62 2ooyC1 LEU 573 HG -0.03 0.15 0.08 -0.04 1.64 1.81 2ooyC1 LEU 573 HD13 -0.03 -0.04 -0.09 -0.04 0.93 0.73 2ooyC1 LEU 573 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 2ooyC1 PHE 574 H 0.06 0.40 -0.60 -0.55 8.34 7.65 2ooyC1 PHE 574 HA 0.02 0.06 0.56 -0.75 4.62 4.50 2ooyC1 PHE 574 HB2 0.02 0.12 0.00 -0.04 3.15 3.25 2ooyC1 PHE 574 HB3 0.01 -0.11 0.11 -0.04 3.06 3.03 2ooyC1 PHE 574 HD2 0.01 0.00 -0.33 -0.04 7.28 6.92 2ooyC1 PHE 574 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.26 2ooyC1 PHE 574 HZ 0.04 -0.05 -0.04 -0.04 7.32 7.23 2ooyC1 SER 575 H 0.13 0.61 -0.23 -0.55 8.46 8.41 2ooyC1 SER 575 HA 0.07 0.09 0.54 -0.75 4.49 4.43 2ooyC1 SER 575 HB2 0.05 -0.08 0.08 -0.04 3.95 3.96 2ooyC1 SER 575 HB3 0.07 -0.00 -0.05 -0.04 3.93 3.91