============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 8 0.840 27.895 46.349 49.080 -99.200 -91.000 HIS 37 0.900 7.717 41.640 57.548 -99.200 -91.000 HIS 48 0.900 8.566 49.522 38.897 -99.200 -91.000 TYR 81 0.840 11.521 39.130 56.696 -99.200 -91.000 PHE 84 1.000 16.950 50.158 49.328 -99.200 -91.000 TYR 88 0.840 18.907 54.567 46.576 -99.200 -91.000 PHE 117 1.000 27.513 43.795 41.316 -99.200 -91.000 TYR 145 0.840 31.488 50.733 50.323 -99.200 -91.000 PHE 147 1.000 31.429 48.204 45.786 -99.200 -91.000 PHE 181 1.000 21.983 36.640 39.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhkA1 GLU 456 HA 0.04 -0.07 0.19 -0.75 4.29 3.69 1xhkA1 GLU 456 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 1xhkA1 GLU 456 HB3 0.05 -0.07 -0.02 -0.04 1.99 1.90 1xhkA1 GLU 456 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1xhkA1 GLU 456 HG3 0.03 0.00 0.05 -0.04 2.34 2.37 1xhkA1 PRO 457 HA 0.06 0.16 0.49 -0.51 4.44 4.63 1xhkA1 PRO 457 HB2 0.04 -0.01 -0.07 -0.04 2.28 2.20 1xhkA1 PRO 457 HB3 0.05 0.01 -0.34 -0.04 2.02 1.71 1xhkA1 PRO 457 HG2 0.05 0.01 -0.01 -0.04 2.03 2.04 1xhkA1 PRO 457 HG3 0.06 -0.07 -0.01 -0.04 2.03 1.96 1xhkA1 PRO 457 HD2 0.04 0.11 0.14 -0.04 3.68 3.92 1xhkA1 PRO 457 HD3 0.04 0.03 0.14 -0.04 3.65 3.83 1xhkA1 LYS 458 H 0.04 0.60 0.34 -0.55 8.42 8.83 1xhkA1 LYS 458 HA 0.02 0.17 0.94 -0.75 4.32 4.70 1xhkA1 LYS 458 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1xhkA1 LYS 458 HB3 0.01 0.00 0.03 -0.04 1.79 1.79 1xhkA1 LYS 458 HG2 0.03 0.02 -0.11 -0.04 1.46 1.36 1xhkA1 LYS 458 HG3 0.04 0.23 -0.25 -0.04 1.46 1.44 1xhkA1 LYS 458 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.62 1xhkA1 LYS 458 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.57 1xhkA1 LYS 458 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 1xhkA1 LYS 458 HE3 0.06 0.10 -0.02 -0.04 2.99 3.09 1xhkA1 VAL 459 H 0.02 0.18 0.13 -0.55 8.24 8.02 1xhkA1 VAL 459 HA 0.03 0.11 0.60 -0.75 4.13 4.11 1xhkA1 VAL 459 HB 0.02 -0.02 0.10 -0.04 2.12 2.17 1xhkA1 VAL 459 HG13 0.04 0.04 -0.28 -0.04 0.97 0.73 1xhkA1 VAL 459 HG23 0.04 0.01 -0.29 -0.04 0.95 0.67 1xhkA1 GLY 460 H 0.02 0.16 0.14 -0.55 8.43 8.20 1xhkA1 GLY 460 HA2 0.01 0.10 0.46 -0.51 4.01 4.07 1xhkA1 GLY 460 HA3 0.01 0.23 0.49 -0.51 4.01 4.24 1xhkA1 VAL 461 H -0.04 0.24 -0.30 -0.55 8.24 7.60 1xhkA1 VAL 461 HA -0.11 0.34 1.19 -0.75 4.13 4.79 1xhkA1 VAL 461 HB -0.05 0.01 -0.00 -0.04 2.12 2.03 1xhkA1 VAL 461 HG13 -0.21 -0.01 -0.10 -0.04 0.97 0.60 1xhkA1 VAL 461 HG23 -0.04 0.04 -0.17 -0.04 0.95 0.75 1xhkA1 ILE 462 H -0.28 0.60 0.40 -0.55 8.25 8.41 1xhkA1 ILE 462 HA -0.28 0.22 0.74 -0.75 4.18 4.11 1xhkA1 ILE 462 HB -0.11 0.07 -0.31 -0.04 1.89 1.51 1xhkA1 ILE 462 HG12 -0.18 -0.03 -0.09 -0.04 1.49 1.15 1xhkA1 ILE 462 HG13 -0.28 0.11 0.11 -0.04 1.21 1.10 1xhkA1 ILE 462 HG23 -0.14 0.02 -0.21 -0.04 0.93 0.56 1xhkA1 ILE 462 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.84 1xhkA1 TYR 463 H -0.34 0.27 0.20 -0.55 8.29 7.87 1xhkA1 TYR 463 HA -0.21 0.18 1.11 -0.75 4.56 4.89 1xhkA1 TYR 463 HB2 -0.63 0.18 0.29 -0.04 3.06 2.86 1xhkA1 TYR 463 HB3 -0.34 -0.01 0.04 -0.04 2.98 2.63 1xhkA1 TYR 463 HD2 -0.18 0.00 -0.09 -0.04 7.15 6.84 1xhkA1 TYR 463 HE2 0.05 0.02 -0.05 -0.04 6.85 6.83 1xhkA1 GLY 464 H -0.15 0.68 0.34 -0.55 8.43 8.75 1xhkA1 GLY 464 HA2 -0.08 0.32 0.94 -0.51 4.01 4.69 1xhkA1 GLY 464 HA3 -0.06 -0.04 0.42 -0.51 4.01 3.81 1xhkA1 LEU 465 H 0.07 0.24 0.22 -0.55 8.37 8.36 1xhkA1 LEU 465 HA -0.07 0.24 0.95 -0.75 4.35 4.71 1xhkA1 LEU 465 HB2 0.00 -0.04 0.04 -0.04 1.64 1.60 1xhkA1 LEU 465 HB3 -0.02 -0.04 -0.06 -0.04 1.64 1.48 1xhkA1 LEU 465 HG -0.08 -0.02 -0.63 -0.04 1.64 0.86 1xhkA1 LEU 465 HD13 -0.04 -0.01 -0.37 -0.04 0.93 0.47 1xhkA1 LEU 465 HD23 -0.07 0.03 -0.14 -0.04 0.89 0.67 1xhkA1 ALA 466 H -0.18 0.72 0.27 -0.55 8.40 8.66 1xhkA1 ALA 466 HA -0.11 0.18 1.02 -0.75 4.34 4.68 1xhkA1 ALA 466 HB3 -0.97 -0.00 -0.04 -0.04 1.41 0.36 1xhkA1 VAL 467 H -0.04 0.18 0.18 -0.55 8.24 8.01 1xhkA1 VAL 467 HA -0.04 0.21 0.82 -0.75 4.13 4.37 1xhkA1 VAL 467 HB 0.00 0.14 -0.07 -0.04 2.12 2.15 1xhkA1 VAL 467 HG13 -0.00 0.00 -0.16 -0.04 0.97 0.77 1xhkA1 VAL 467 HG23 0.03 -0.03 -0.01 -0.04 0.95 0.90 1xhkA1 LEU 468 H -0.02 0.27 0.01 -0.55 8.37 8.08 1xhkA1 LEU 468 HA -0.00 0.08 0.89 -0.75 4.35 4.57 1xhkA1 LEU 468 HB2 -0.02 0.09 -0.03 -0.04 1.64 1.64 1xhkA1 LEU 468 HB3 -0.01 -0.13 0.12 -0.04 1.64 1.58 1xhkA1 LEU 468 HG -0.06 -0.02 -0.29 -0.04 1.64 1.23 1xhkA1 LEU 468 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 1xhkA1 LEU 468 HD23 -0.02 0.04 -0.08 -0.04 0.89 0.79 1xhkA1 GLY 469 H 0.01 0.03 0.11 -0.55 8.43 8.02 1xhkA1 GLY 469 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 1xhkA1 GLY 469 HA3 0.00 0.06 0.35 -0.51 4.01 3.92 1xhkA1 ALA 470 H 0.01 0.09 0.18 -0.55 8.40 8.13 1xhkA1 ALA 470 HA 0.01 0.05 0.45 -0.75 4.34 4.09 1xhkA1 ALA 470 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 1xhkA1 GLY 471 H 0.00 0.16 -0.01 -0.55 8.43 8.04 1xhkA1 GLY 471 HA2 0.01 0.11 0.38 -0.51 4.01 4.00 1xhkA1 GLY 471 HA3 0.01 -0.03 0.32 -0.51 4.01 3.80 1xhkA1 GLY 472 H 0.00 0.05 0.07 -0.55 8.43 8.00 1xhkA1 GLY 472 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 1xhkA1 GLY 472 HA3 0.00 0.25 0.87 -0.51 4.01 4.62 1xhkA1 ILE 473 H 0.00 0.08 0.14 -0.55 8.25 7.92 1xhkA1 ILE 473 HA 0.01 -0.08 0.44 -0.75 4.18 3.79 1xhkA1 ILE 473 HB 0.01 0.02 0.08 -0.04 1.89 1.96 1xhkA1 ILE 473 HG12 0.01 -0.01 0.08 -0.04 1.49 1.52 1xhkA1 ILE 473 HG13 0.01 -0.11 0.14 -0.04 1.21 1.20 1xhkA1 ILE 473 HG23 0.01 0.09 -0.04 -0.04 0.93 0.95 1xhkA1 ILE 473 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 1xhkA1 GLY 474 H 0.00 0.30 0.12 -0.55 8.43 8.31 1xhkA1 GLY 474 HA2 -0.03 0.06 0.53 -0.51 4.01 4.06 1xhkA1 GLY 474 HA3 -0.02 -0.02 0.25 -0.51 4.01 3.70 1xhkA1 ASP 475 H -0.08 0.60 0.31 -0.55 8.40 8.68 1xhkA1 ASP 475 HA -0.01 0.19 0.88 -0.75 4.63 4.94 1xhkA1 ASP 475 HB2 -0.11 -0.11 -0.00 -0.04 2.71 2.45 1xhkA1 ASP 475 HB3 -0.05 0.11 -0.08 -0.04 2.70 2.64 1xhkA1 VAL 476 H -0.03 0.19 0.11 -0.55 8.24 7.95 1xhkA1 VAL 476 HA -0.11 0.19 0.63 -0.75 4.13 4.08 1xhkA1 VAL 476 HB -0.47 -0.02 0.11 -0.04 2.12 1.71 1xhkA1 VAL 476 HG13 -0.38 0.01 -0.16 -0.04 0.97 0.40 1xhkA1 VAL 476 HG23 -0.17 0.01 -0.12 -0.04 0.95 0.64 1xhkA1 THR 477 H -0.09 0.70 0.17 -0.55 8.28 8.51 1xhkA1 THR 477 HA -0.06 0.17 1.03 -0.75 4.39 4.79 1xhkA1 THR 477 HB -0.12 -0.01 -0.01 -0.04 4.32 4.14 1xhkA1 THR 477 HG23 -0.32 0.04 -0.26 -0.04 1.22 0.64 1xhkA1 LYS 478 H -0.01 0.16 0.14 -0.55 8.42 8.16 1xhkA1 LYS 478 HA -0.43 0.18 0.64 -0.75 4.32 3.96 1xhkA1 LYS 478 HB2 0.08 0.02 0.11 -0.04 1.87 2.03 1xhkA1 LYS 478 HB3 -0.02 -0.07 0.12 -0.04 1.79 1.78 1xhkA1 LYS 478 HG2 -0.20 0.04 -0.21 -0.04 1.46 1.04 1xhkA1 LYS 478 HG3 -0.66 0.06 0.00 -0.04 1.46 0.82 1xhkA1 LYS 478 HD2 0.13 0.01 -0.02 -0.04 1.69 1.76 1xhkA1 LYS 478 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 1xhkA1 LYS 478 HE2 -0.06 0.01 -0.09 -0.04 2.99 2.80 1xhkA1 LYS 478 HE3 -0.06 0.05 -0.06 -0.04 2.99 2.88 1xhkA1 ILE 479 H -0.36 0.78 0.51 -0.55 8.25 8.64 1xhkA1 ILE 479 HA -0.03 0.29 1.13 -0.75 4.18 4.81 1xhkA1 ILE 479 HB -0.21 0.01 0.09 -0.04 1.89 1.74 1xhkA1 ILE 479 HG12 -1.16 -0.01 -0.10 -0.04 1.49 0.17 1xhkA1 ILE 479 HG13 -0.45 0.12 -0.28 -0.04 1.21 0.57 1xhkA1 ILE 479 HG23 0.10 -0.02 -0.21 -0.04 0.93 0.76 1xhkA1 ILE 479 HD13 -0.46 -0.04 -0.09 -0.04 0.88 0.24 1xhkA1 ILE 480 H 0.08 0.58 0.35 -0.55 8.25 8.71 1xhkA1 ILE 480 HA -0.03 0.42 1.22 -0.75 4.18 5.03 1xhkA1 ILE 480 HB 0.03 -0.09 0.09 -0.04 1.89 1.88 1xhkA1 ILE 480 HG12 -0.06 0.09 -0.10 -0.04 1.49 1.38 1xhkA1 ILE 480 HG13 -0.05 -0.11 -0.44 -0.04 1.21 0.57 1xhkA1 ILE 480 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 1xhkA1 ILE 480 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.72 1xhkA1 VAL 481 H 0.02 0.82 0.40 -0.55 8.24 8.92 1xhkA1 VAL 481 HA 0.09 0.43 1.23 -0.75 4.13 5.12 1xhkA1 VAL 481 HB 0.04 0.06 -0.03 -0.04 2.12 2.15 1xhkA1 VAL 481 HG13 0.07 -0.03 -0.18 -0.04 0.97 0.79 1xhkA1 VAL 481 HG23 0.07 -0.03 -0.23 -0.04 0.95 0.71 1xhkA1 GLN 482 H 0.13 0.54 0.41 -0.55 8.47 9.00 1xhkA1 GLN 482 HA 0.02 0.19 0.84 -0.75 4.36 4.66 1xhkA1 GLN 482 HB2 -0.10 -0.08 0.06 -0.04 2.15 1.99 1xhkA1 GLN 482 HB3 -0.11 0.02 0.04 -0.04 2.02 1.92 1xhkA1 GLN 482 HG2 -0.04 0.11 -0.10 -0.04 2.40 2.34 1xhkA1 GLN 482 HG3 0.00 -0.07 -0.52 -0.04 2.39 1.76 1xhkA1 GLN 482 HE21 -0.07 -0.03 -0.10 -0.04 6.97 6.73 1xhkA1 GLN 482 HE22 -0.00 0.01 -0.18 -0.04 7.69 7.48 1xhkA1 ILE 483 H 0.04 0.30 0.14 -0.55 8.25 8.18 1xhkA1 ILE 483 HA 0.17 0.26 1.00 -0.75 4.18 4.86 1xhkA1 ILE 483 HB 0.06 0.07 -0.11 -0.04 1.89 1.87 1xhkA1 ILE 483 HG12 0.09 -0.00 -0.08 -0.04 1.49 1.45 1xhkA1 ILE 483 HG13 0.08 -0.11 -0.66 -0.04 1.21 0.48 1xhkA1 ILE 483 HG23 0.06 -0.00 -0.27 -0.04 0.93 0.68 1xhkA1 ILE 483 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.73 1xhkA1 LEU 484 H 0.16 0.52 0.25 -0.55 8.37 8.76 1xhkA1 LEU 484 HA 0.04 0.17 0.93 -0.75 4.35 4.74 1xhkA1 LEU 484 HB2 0.13 -0.03 0.04 -0.04 1.64 1.75 1xhkA1 LEU 484 HB3 0.06 0.11 0.00 -0.04 1.64 1.76 1xhkA1 LEU 484 HG -0.00 0.03 0.05 -0.04 1.64 1.67 1xhkA1 LEU 484 HD13 -0.07 0.10 -0.40 -0.04 0.93 0.52 1xhkA1 LEU 484 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 1xhkA1 GLU 485 H 0.03 0.12 0.17 -0.55 8.60 8.38 1xhkA1 GLU 485 HA 0.04 0.19 0.59 -0.75 4.29 4.35 1xhkA1 GLU 485 HB2 0.02 -0.04 0.18 -0.04 2.09 2.21 1xhkA1 GLU 485 HB3 0.02 -0.00 0.01 -0.04 1.99 1.98 1xhkA1 GLU 485 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 1xhkA1 GLU 485 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 1xhkA1 SER 486 H 0.03 0.61 0.31 -0.55 8.46 8.86 1xhkA1 SER 486 HA 0.03 0.07 0.56 -0.75 4.49 4.40 1xhkA1 SER 486 HB2 0.07 0.17 -0.20 -0.04 3.95 3.94 1xhkA1 SER 486 HB3 0.05 -0.03 -0.28 -0.04 3.93 3.64 1xhkA1 LYS 487 H 0.02 0.17 0.09 -0.55 8.42 8.16 1xhkA1 LYS 487 HA 0.01 0.15 0.58 -0.75 4.32 4.31 1xhkA1 LYS 487 HB2 0.02 -0.02 0.08 -0.04 1.87 1.90 1xhkA1 LYS 487 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 1xhkA1 LYS 487 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 1xhkA1 LYS 487 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 1xhkA1 LYS 487 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1xhkA1 LYS 487 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1xhkA1 LYS 487 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1xhkA1 LYS 487 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1xhkA1 ASN 488 H 0.03 -0.04 -0.53 -0.55 8.53 7.44 1xhkA1 ASN 488 HA 0.01 0.22 0.74 -0.75 4.76 4.97 1xhkA1 ASN 488 HB2 0.03 -0.05 0.05 -0.04 2.88 2.87 1xhkA1 ASN 488 HB3 0.02 0.03 0.07 -0.04 2.79 2.87 1xhkA1 ASN 488 HD21 0.02 0.01 -0.09 -0.04 7.03 6.93 1xhkA1 ASN 488 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.64 1xhkA1 PRO 489 HA 0.02 -0.04 -0.02 -0.51 4.44 3.89 1xhkA1 PRO 489 HB2 -0.00 0.08 -0.07 -0.04 2.28 2.25 1xhkA1 PRO 489 HB3 0.01 -0.13 -0.17 -0.04 2.02 1.69 1xhkA1 PRO 489 HG2 -0.00 -0.05 0.03 -0.04 2.03 1.96 1xhkA1 PRO 489 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 1xhkA1 PRO 489 HD2 0.01 0.16 -0.21 -0.04 3.68 3.60 1xhkA1 PRO 489 HD3 0.01 0.28 -0.31 -0.04 3.65 3.59 1xhkA1 GLY 490 H -0.02 0.43 0.34 -0.55 8.43 8.63 1xhkA1 GLY 490 HA2 -0.08 0.01 0.39 -0.51 4.01 3.81 1xhkA1 GLY 490 HA3 -0.13 0.09 0.43 -0.51 4.01 3.89 1xhkA1 THR 491 H -0.23 0.17 0.22 -0.55 8.28 7.89 1xhkA1 THR 491 HA -0.18 0.29 1.22 -0.75 4.39 4.97 1xhkA1 THR 491 HB -0.11 0.03 0.03 -0.04 4.32 4.23 1xhkA1 THR 491 HG23 -0.07 -0.00 -0.13 -0.04 1.22 0.97 1xhkA1 HIS 492 H -0.14 0.76 0.36 -0.55 8.41 8.85 1xhkA1 HIS 492 HA -0.12 0.09 0.85 -0.75 4.63 4.70 1xhkA1 HIS 492 HB2 -0.40 -0.02 0.14 -0.04 3.26 2.95 1xhkA1 HIS 492 HB3 -0.11 0.01 0.02 -0.04 3.20 3.08 1xhkA1 HIS 492 HD2 -0.87 0.06 -0.33 -0.04 6.97 5.78 1xhkA1 HIS 492 HE1 -0.08 -0.00 -0.10 -0.04 7.75 7.53 1xhkA1 LEU 493 H -0.05 0.16 0.13 -0.55 8.37 8.07 1xhkA1 LEU 493 HA -0.03 0.36 1.14 -0.75 4.35 5.07 1xhkA1 LEU 493 HB2 -0.07 -0.04 0.07 -0.04 1.64 1.56 1xhkA1 LEU 493 HB3 -0.11 0.04 0.02 -0.04 1.64 1.54 1xhkA1 LEU 493 HG -0.09 -0.03 -0.17 -0.04 1.64 1.30 1xhkA1 LEU 493 HD13 -0.09 0.01 -0.16 -0.04 0.93 0.64 1xhkA1 LEU 493 HD23 -0.08 0.03 -0.18 -0.04 0.89 0.62 1xhkA1 LEU 494 H -0.05 0.64 0.35 -0.55 8.37 8.76 1xhkA1 LEU 494 HA -0.01 0.10 0.87 -0.75 4.35 4.56 1xhkA1 LEU 494 HB2 0.04 0.04 -0.12 -0.04 1.64 1.56 1xhkA1 LEU 494 HB3 0.04 -0.04 0.24 -0.04 1.64 1.84 1xhkA1 LEU 494 HG 0.03 -0.02 0.05 -0.04 1.64 1.66 1xhkA1 LEU 494 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 1xhkA1 LEU 494 HD23 0.05 0.01 -0.20 -0.04 0.89 0.71 1xhkA1 ASN 495 H -0.02 0.18 0.07 -0.55 8.53 8.21 1xhkA1 ASN 495 HA -0.00 -0.01 0.26 -0.75 4.76 4.25 1xhkA1 ASN 495 HB2 0.11 0.26 -0.13 -0.04 2.88 3.08 1xhkA1 ASN 495 HB3 0.15 -0.07 -0.22 -0.04 2.79 2.60 1xhkA1 ASN 495 HD21 0.06 -0.00 -0.10 -0.04 7.03 6.94 1xhkA1 ASN 495 HD22 0.10 0.47 -0.30 -0.04 7.74 7.97 1xhkA1 ILE 496 H -0.20 0.19 -0.35 -0.55 8.25 7.34 1xhkA1 ILE 496 HA -0.49 0.11 0.80 -0.75 4.18 3.85 1xhkA1 ILE 496 HB -1.59 0.11 -0.18 -0.04 1.89 0.19 1xhkA1 ILE 496 HG12 -0.27 0.11 -0.22 -0.04 1.49 1.07 1xhkA1 ILE 496 HG13 -0.51 -0.06 -0.01 -0.04 1.21 0.59 1xhkA1 ILE 496 HG23 -0.27 -0.01 -0.11 -0.04 0.93 0.50 1xhkA1 ILE 496 HD13 -0.21 0.01 -0.19 -0.04 0.88 0.45 1xhkA1 SER 497 H -0.12 0.11 0.07 -0.55 8.46 7.98 1xhkA1 SER 497 HA -0.06 0.17 0.45 -0.75 4.49 4.29 1xhkA1 SER 497 HB2 -0.03 -0.00 0.14 -0.04 3.95 4.03 1xhkA1 SER 497 HB3 -0.02 0.13 0.10 -0.04 3.93 4.10 1xhkA1 GLY 498 H -0.04 0.20 0.18 -0.55 8.43 8.22 1xhkA1 GLY 498 HA2 -0.06 0.16 0.42 -0.51 4.01 4.02 1xhkA1 GLY 498 HA3 -0.04 0.13 0.34 -0.51 4.01 3.92 1xhkA1 ASP 499 H -0.03 0.05 -0.15 -0.55 8.40 7.73 1xhkA1 ASP 499 HA -0.01 0.16 0.44 -0.75 4.63 4.46 1xhkA1 ASP 499 HB2 -0.01 -0.08 0.08 -0.04 2.71 2.66 1xhkA1 ASP 499 HB3 -0.01 0.07 -0.03 -0.04 2.70 2.69 1xhkA1 ILE 500 H -0.02 0.04 -0.21 -0.55 8.25 7.51 1xhkA1 ILE 500 HA 0.05 0.08 0.38 -0.75 4.18 3.94 1xhkA1 ILE 500 HB -0.06 -0.00 0.02 -0.04 1.89 1.81 1xhkA1 ILE 500 HG12 0.01 0.04 -0.14 -0.04 1.49 1.36 1xhkA1 ILE 500 HG13 -0.00 -0.11 -0.03 -0.04 1.21 1.03 1xhkA1 ILE 500 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.73 1xhkA1 ILE 500 HD13 -0.03 0.02 -0.04 -0.04 0.88 0.80 1xhkA1 ALA 501 H -0.05 0.45 -0.30 -0.55 8.40 7.95 1xhkA1 ALA 501 HA -0.04 0.06 0.33 -0.75 4.34 3.93 1xhkA1 ALA 501 HB3 -0.07 0.03 -0.02 -0.04 1.41 1.30 1xhkA1 LYS 502 H -0.01 0.51 -0.23 -0.55 8.42 8.13 1xhkA1 LYS 502 HA -0.00 0.05 0.37 -0.75 4.32 3.98 1xhkA1 LYS 502 HB2 -0.01 0.07 0.14 -0.04 1.87 2.02 1xhkA1 LYS 502 HB3 0.01 0.03 0.17 -0.04 1.79 1.96 1xhkA1 LYS 502 HG2 0.01 -0.02 -0.20 -0.04 1.46 1.21 1xhkA1 LYS 502 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.44 1xhkA1 LYS 502 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.63 1xhkA1 LYS 502 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1xhkA1 LYS 502 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1xhkA1 LYS 502 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1xhkA1 HIS 503 H 0.11 0.57 -0.11 -0.55 8.41 8.43 1xhkA1 HIS 503 HA -0.01 0.02 0.40 -0.75 4.63 4.28 1xhkA1 HIS 503 HB2 -0.02 0.06 0.14 -0.04 3.26 3.40 1xhkA1 HIS 503 HB3 -0.01 0.04 0.13 -0.04 3.20 3.30 1xhkA1 HIS 503 HD2 -0.01 -0.03 0.09 -0.04 6.97 6.98 1xhkA1 HIS 503 HE1 -0.00 0.01 0.05 -0.04 7.75 7.76 1xhkA1 SER 504 H 0.02 0.61 -0.22 -0.55 8.46 8.32 1xhkA1 SER 504 HA -0.13 -0.02 0.38 -0.75 4.49 3.97 1xhkA1 SER 504 HB2 -0.01 0.12 0.08 -0.04 3.95 4.10 1xhkA1 SER 504 HB3 -0.01 -0.04 -0.13 -0.04 3.93 3.71 1xhkA1 ILE 505 H 0.00 0.60 -0.16 -0.55 8.25 8.14 1xhkA1 ILE 505 HA 0.01 0.03 0.38 -0.75 4.18 3.84 1xhkA1 ILE 505 HB 0.00 0.09 0.12 -0.04 1.89 2.06 1xhkA1 ILE 505 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.39 1xhkA1 ILE 505 HG13 -0.00 0.27 0.08 -0.04 1.21 1.51 1xhkA1 ILE 505 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 1xhkA1 ILE 505 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.69 1xhkA1 THR 506 H 0.03 0.53 -0.18 -0.55 8.28 8.11 1xhkA1 THR 506 HA 0.02 0.01 0.41 -0.75 4.39 4.07 1xhkA1 THR 506 HB 0.10 0.12 0.17 -0.04 4.32 4.67 1xhkA1 THR 506 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.13 1xhkA1 LEU 507 H -0.02 0.60 -0.13 -0.55 8.37 8.27 1xhkA1 LEU 507 HA -0.01 -0.03 0.38 -0.75 4.35 3.93 1xhkA1 LEU 507 HB2 -0.12 0.13 0.16 -0.04 1.64 1.77 1xhkA1 LEU 507 HB3 -0.08 -0.05 -0.10 -0.04 1.64 1.38 1xhkA1 LEU 507 HG -0.21 0.11 0.01 -0.04 1.64 1.50 1xhkA1 LEU 507 HD13 -0.51 -0.02 -0.13 -0.04 0.93 0.23 1xhkA1 LEU 507 HD23 -0.03 -0.02 -0.26 -0.04 0.89 0.54 1xhkA1 ALA 508 H -0.01 0.70 -0.12 -0.55 8.40 8.42 1xhkA1 ALA 508 HA 0.01 -0.01 0.39 -0.75 4.34 3.97 1xhkA1 ALA 508 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1xhkA1 SER 509 H 0.01 0.61 -0.15 -0.55 8.46 8.37 1xhkA1 SER 509 HA 0.01 0.05 0.43 -0.75 4.49 4.23 1xhkA1 SER 509 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 1xhkA1 SER 509 HB3 0.01 0.09 0.18 -0.04 3.93 4.17 1xhkA1 ALA 510 H 0.01 0.47 -0.14 -0.55 8.40 8.19 1xhkA1 ALA 510 HA 0.00 0.04 0.51 -0.75 4.34 4.14 1xhkA1 ALA 510 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1xhkA1 LEU 511 H -0.00 0.78 0.06 -0.55 8.37 8.66 1xhkA1 LEU 511 HA -0.01 0.01 0.44 -0.75 4.35 4.04 1xhkA1 LEU 511 HB2 0.00 0.07 0.03 -0.04 1.64 1.70 1xhkA1 LEU 511 HB3 0.00 -0.07 -0.00 -0.04 1.64 1.53 1xhkA1 LEU 511 HG -0.01 0.15 0.12 -0.04 1.64 1.87 1xhkA1 LEU 511 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.76 1xhkA1 LEU 511 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 1xhkA1 SER 512 H 0.00 0.60 -0.24 -0.55 8.46 8.27 1xhkA1 SER 512 HA -0.02 0.02 0.45 -0.75 4.49 4.19 1xhkA1 SER 512 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.91 1xhkA1 SER 512 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 1xhkA1 LYS 513 H -0.01 0.37 -0.18 -0.55 8.42 8.05 1xhkA1 LYS 513 HA -0.01 0.05 0.42 -0.75 4.32 4.03 1xhkA1 LYS 513 HB2 -0.00 0.14 0.20 -0.04 1.87 2.16 1xhkA1 LYS 513 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 1xhkA1 LYS 513 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 1xhkA1 LYS 513 HG3 -0.00 0.15 0.12 -0.04 1.46 1.69 1xhkA1 LYS 513 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 1xhkA1 LYS 513 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.58 1xhkA1 LYS 513 HE2 0.00 0.09 0.01 -0.04 2.99 3.05 1xhkA1 LYS 513 HE3 0.00 -0.10 -0.02 -0.04 2.99 2.84 1xhkA1 LYS 514 H -0.01 0.47 -0.16 -0.55 8.42 8.17 1xhkA1 LYS 514 HA -0.01 0.01 0.37 -0.75 4.32 3.93 1xhkA1 LYS 514 HB2 -0.01 0.07 0.09 -0.04 1.87 1.98 1xhkA1 LYS 514 HB3 -0.01 0.04 0.12 -0.04 1.79 1.90 1xhkA1 LYS 514 HG2 -0.01 -0.01 -0.19 -0.04 1.46 1.21 1xhkA1 LYS 514 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.38 1xhkA1 LYS 514 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.63 1xhkA1 LYS 514 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 1xhkA1 LYS 514 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1xhkA1 LYS 514 HE3 -0.00 0.08 -0.01 -0.04 2.99 3.01 1xhkA1 LEU 515 H -0.03 0.69 -0.14 -0.55 8.37 8.34 1xhkA1 LEU 515 HA -0.04 -0.02 0.35 -0.75 4.35 3.90 1xhkA1 LEU 515 HB2 -0.07 0.15 0.12 -0.04 1.64 1.80 1xhkA1 LEU 515 HB3 -0.09 -0.03 -0.15 -0.04 1.64 1.33 1xhkA1 LEU 515 HG -0.03 0.07 0.05 -0.04 1.64 1.69 1xhkA1 LEU 515 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1xhkA1 LEU 515 HD23 -0.03 -0.03 -0.10 -0.04 0.89 0.69 1xhkA1 VAL 516 H -0.04 0.54 -0.17 -0.55 8.24 8.02 1xhkA1 VAL 516 HA -0.05 0.19 0.39 -0.75 4.13 3.91 1xhkA1 VAL 516 HB -0.03 0.03 0.13 -0.04 2.12 2.21 1xhkA1 VAL 516 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1xhkA1 VAL 516 HG23 -0.05 0.06 -0.04 -0.04 0.95 0.88 1xhkA1 ALA 517 H -0.02 0.62 -0.12 -0.55 8.40 8.33 1xhkA1 ALA 517 HA -0.02 0.02 0.42 -0.75 4.34 4.01 1xhkA1 ALA 517 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 1xhkA1 GLU 518 H -0.02 0.37 -0.49 -0.55 8.60 7.91 1xhkA1 GLU 518 HA -0.02 0.11 0.80 -0.75 4.29 4.43 1xhkA1 GLU 518 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1xhkA1 GLU 518 HB3 -0.02 -0.09 0.17 -0.04 1.99 2.01 1xhkA1 GLU 518 HG2 -0.01 -0.04 -0.06 -0.04 2.34 2.18 1xhkA1 GLU 518 HG3 -0.01 0.27 0.02 -0.04 2.34 2.57 1xhkA1 LYS 519 H -0.03 0.45 -0.42 -0.55 8.42 7.87 1xhkA1 LYS 519 HA -0.03 0.14 0.33 -0.75 4.32 4.00 1xhkA1 LYS 519 HB2 -0.02 0.14 0.02 -0.04 1.87 1.96 1xhkA1 LYS 519 HB3 -0.02 -0.07 0.18 -0.04 1.79 1.84 1xhkA1 LYS 519 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.31 1xhkA1 LYS 519 HG3 -0.02 0.08 -0.05 -0.04 1.46 1.44 1xhkA1 LYS 519 HD2 -0.01 -0.03 -0.41 -0.04 1.69 1.20 1xhkA1 LYS 519 HD3 -0.01 -0.01 -0.16 -0.04 1.68 1.45 1xhkA1 LYS 519 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1xhkA1 LYS 519 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 1xhkA1 LYS 520 H -0.04 0.61 -0.18 -0.55 8.42 8.26 1xhkA1 LYS 520 HA -0.04 0.10 0.61 -0.75 4.32 4.23 1xhkA1 LYS 520 HB2 -0.06 -0.06 0.01 -0.04 1.87 1.72 1xhkA1 LYS 520 HB3 -0.05 -0.07 0.07 -0.04 1.79 1.69 1xhkA1 LYS 520 HG2 -0.03 0.10 -0.10 -0.04 1.46 1.39 1xhkA1 LYS 520 HG3 -0.03 -0.16 -0.00 -0.04 1.46 1.23 1xhkA1 LYS 520 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.57 1xhkA1 LYS 520 HD3 -0.03 0.13 -0.18 -0.04 1.68 1.56 1xhkA1 LYS 520 HE2 -0.02 0.17 0.02 -0.04 2.99 3.12 1xhkA1 LYS 520 HE3 -0.02 -0.15 -0.00 -0.04 2.99 2.78 1xhkA1 LEU 521 H -0.07 0.33 -0.19 -0.55 8.37 7.89 1xhkA1 LEU 521 HA -0.15 0.15 0.54 -0.75 4.35 4.14 1xhkA1 LEU 521 HB2 -0.13 -0.13 -0.21 -0.04 1.64 1.13 1xhkA1 LEU 521 HB3 -0.17 0.14 -0.05 -0.04 1.64 1.51 1xhkA1 LEU 521 HG -0.27 -0.07 -0.38 -0.04 1.64 0.88 1xhkA1 LEU 521 HD13 -0.35 -0.01 -0.09 -0.04 0.93 0.43 1xhkA1 LEU 521 HD23 -0.62 0.03 0.02 -0.04 0.89 0.28 1xhkA1 PRO 522 HA -0.04 0.04 0.48 -0.51 4.44 4.41 1xhkA1 PRO 522 HB2 -0.02 0.09 -0.01 -0.04 2.28 2.30 1xhkA1 PRO 522 HB3 -0.03 -0.00 0.06 -0.04 2.02 2.01 1xhkA1 PRO 522 HG2 -0.04 0.06 -0.07 -0.04 2.03 1.94 1xhkA1 PRO 522 HG3 -0.03 0.08 0.02 -0.04 2.03 2.05 1xhkA1 PRO 522 HD2 -0.12 0.08 0.12 -0.04 3.68 3.72 1xhkA1 PRO 522 HD3 -0.07 0.13 0.07 -0.04 3.65 3.74 1xhkA1 LEU 523 H -0.02 0.05 0.13 -0.55 8.37 7.98 1xhkA1 LEU 523 HA -0.02 0.08 0.45 -0.75 4.35 4.10 1xhkA1 LEU 523 HB2 -0.01 -0.06 0.12 -0.04 1.64 1.65 1xhkA1 LEU 523 HB3 -0.01 0.08 -0.00 -0.04 1.64 1.67 1xhkA1 LEU 523 HG -0.02 -0.01 0.10 -0.04 1.64 1.67 1xhkA1 LEU 523 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1xhkA1 LEU 523 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1xhkA1 PRO 524 HA -0.01 0.08 0.47 -0.51 4.44 4.47 1xhkA1 PRO 524 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.25 1xhkA1 PRO 524 HB3 -0.01 0.05 0.07 -0.04 2.02 2.10 1xhkA1 PRO 524 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1xhkA1 PRO 524 HG3 -0.01 -0.03 0.04 -0.04 2.03 1.99 1xhkA1 PRO 524 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.82 1xhkA1 PRO 524 HD3 -0.02 0.19 0.20 -0.04 3.65 3.98 1xhkA1 LYS 525 H 0.00 0.16 0.19 -0.55 8.42 8.22 1xhkA1 LYS 525 HA 0.00 0.12 0.63 -0.75 4.32 4.32 1xhkA1 LYS 525 HB2 0.00 -0.06 0.09 -0.04 1.87 1.87 1xhkA1 LYS 525 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 1xhkA1 LYS 525 HG2 0.01 -0.04 0.12 -0.04 1.46 1.50 1xhkA1 LYS 525 HG3 0.01 -0.05 -0.10 -0.04 1.46 1.28 1xhkA1 LYS 525 HD2 0.01 0.03 0.02 -0.04 1.69 1.72 1xhkA1 LYS 525 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 1xhkA1 LYS 525 HE2 0.00 -0.01 0.04 -0.04 2.99 2.99 1xhkA1 LYS 525 HE3 0.01 0.08 0.06 -0.04 2.99 3.10 1xhkA1 LYS 526 H 0.01 0.05 -0.08 -0.55 8.42 7.84 1xhkA1 LYS 526 HA 0.01 0.17 0.83 -0.75 4.32 4.56 1xhkA1 LYS 526 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 1xhkA1 LYS 526 HB3 0.01 0.15 0.06 -0.04 1.79 1.97 1xhkA1 LYS 526 HG2 0.01 0.03 0.04 -0.04 1.46 1.51 1xhkA1 LYS 526 HG3 0.01 -0.07 0.09 -0.04 1.46 1.45 1xhkA1 LYS 526 HD2 0.01 0.03 -0.23 -0.04 1.69 1.46 1xhkA1 LYS 526 HD3 0.01 0.04 -0.07 -0.04 1.68 1.62 1xhkA1 LYS 526 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1xhkA1 LYS 526 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 1xhkA1 ASP 527 H 0.01 0.09 0.13 -0.55 8.40 8.08 1xhkA1 ASP 527 HA 0.01 0.03 0.47 -0.75 4.63 4.38 1xhkA1 ASP 527 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 1xhkA1 ASP 527 HB3 0.01 0.05 0.12 -0.04 2.70 2.85 1xhkA1 ILE 528 H 0.01 0.09 0.15 -0.55 8.25 7.94 1xhkA1 ILE 528 HA 0.01 0.33 0.72 -0.75 4.18 4.49 1xhkA1 ILE 528 HB 0.00 0.13 -0.06 -0.04 1.89 1.92 1xhkA1 ILE 528 HG12 0.01 -0.09 0.11 -0.04 1.49 1.48 1xhkA1 ILE 528 HG13 0.01 0.07 -0.04 -0.04 1.21 1.21 1xhkA1 ILE 528 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.80 1xhkA1 ILE 528 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.74 1xhkA1 ASP 529 H 0.01 0.04 -0.15 -0.55 8.40 7.76 1xhkA1 ASP 529 HA 0.01 0.10 0.59 -0.75 4.63 4.57 1xhkA1 ASP 529 HB2 0.01 0.03 0.07 -0.04 2.71 2.77 1xhkA1 ASP 529 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 1xhkA1 LEU 530 H 0.01 0.14 0.17 -0.55 8.37 8.15 1xhkA1 LEU 530 HA 0.02 0.23 0.55 -0.75 4.35 4.40 1xhkA1 LEU 530 HB2 0.01 -0.05 0.08 -0.04 1.64 1.65 1xhkA1 LEU 530 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 1xhkA1 LEU 530 HG 0.02 0.11 -0.12 -0.04 1.64 1.61 1xhkA1 LEU 530 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 1xhkA1 LEU 530 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1xhkA1 ASN 531 H 0.01 0.03 -0.03 -0.55 8.53 7.99 1xhkA1 ASN 531 HA 0.00 0.12 0.40 -0.75 4.76 4.52 1xhkA1 ASN 531 HB2 0.00 -0.02 0.01 -0.04 2.88 2.83 1xhkA1 ASN 531 HB3 0.00 0.05 0.06 -0.04 2.79 2.86 1xhkA1 ASN 531 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1xhkA1 ASN 531 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 1xhkA1 ASN 532 H 0.01 0.09 -0.68 -0.55 8.53 7.40 1xhkA1 ASN 532 HA 0.01 0.27 0.94 -0.75 4.76 5.24 1xhkA1 ASN 532 HB2 0.01 0.03 0.17 -0.04 2.88 3.05 1xhkA1 ASN 532 HB3 0.01 -0.06 -0.06 -0.04 2.79 2.64 1xhkA1 ASN 532 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1xhkA1 ASN 532 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1xhkA1 LYS 533 H 0.02 0.39 -0.27 -0.55 8.42 8.00 1xhkA1 LYS 533 HA 0.04 0.01 0.70 -0.75 4.32 4.32 1xhkA1 LYS 533 HB2 0.06 0.06 -0.08 -0.04 1.87 1.87 1xhkA1 LYS 533 HB3 0.04 -0.05 -0.18 -0.04 1.79 1.57 1xhkA1 LYS 533 HG2 0.03 -0.24 -0.33 -0.04 1.46 0.88 1xhkA1 LYS 533 HG3 0.04 0.01 -0.12 -0.04 1.46 1.34 1xhkA1 LYS 533 HD2 0.03 0.11 -0.20 -0.04 1.69 1.59 1xhkA1 LYS 533 HD3 0.04 -0.04 -0.24 -0.04 1.68 1.40 1xhkA1 LYS 533 HE2 0.04 -0.08 -0.31 -0.04 2.99 2.60 1xhkA1 LYS 533 HE3 0.03 -0.05 -0.21 -0.04 2.99 2.71 1xhkA1 GLU 534 H 0.10 0.56 0.23 -0.55 8.60 8.95 1xhkA1 GLU 534 HA 0.02 0.21 1.03 -0.75 4.29 4.79 1xhkA1 GLU 534 HB2 0.19 -0.01 0.09 -0.04 2.09 2.32 1xhkA1 GLU 534 HB3 0.00 -0.00 -0.09 -0.04 1.99 1.86 1xhkA1 GLU 534 HG2 0.09 0.04 -0.05 -0.04 2.34 2.38 1xhkA1 GLU 534 HG3 0.08 -0.12 -0.28 -0.04 2.34 1.97 1xhkA1 ILE 535 H -0.04 0.66 0.48 -0.55 8.25 8.80 1xhkA1 ILE 535 HA 0.15 0.26 1.03 -0.75 4.18 4.87 1xhkA1 ILE 535 HB -0.01 -0.12 0.14 -0.04 1.89 1.86 1xhkA1 ILE 535 HG12 0.05 0.03 -0.15 -0.04 1.49 1.38 1xhkA1 ILE 535 HG13 0.02 0.08 -0.18 -0.04 1.21 1.09 1xhkA1 ILE 535 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.81 1xhkA1 ILE 535 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.76 1xhkA1 TYR 536 H 0.37 0.81 0.39 -0.55 8.29 9.31 1xhkA1 TYR 536 HA 0.10 0.21 1.09 -0.75 4.56 5.20 1xhkA1 TYR 536 HB2 0.02 -0.06 0.20 -0.04 3.06 3.18 1xhkA1 TYR 536 HB3 0.02 0.01 0.01 -0.04 2.98 2.98 1xhkA1 TYR 536 HD2 -0.02 0.10 -0.09 -0.04 7.15 7.10 1xhkA1 TYR 536 HE2 -0.18 0.02 -0.12 -0.04 6.85 6.53 1xhkA1 ILE 537 H 0.07 0.58 0.34 -0.55 8.25 8.69 1xhkA1 ILE 537 HA 0.10 0.42 1.20 -0.75 4.18 5.15 1xhkA1 ILE 537 HB -0.04 -0.12 0.10 -0.04 1.89 1.79 1xhkA1 ILE 537 HG12 0.06 0.11 -0.19 -0.04 1.49 1.44 1xhkA1 ILE 537 HG13 0.04 -0.05 -0.42 -0.04 1.21 0.73 1xhkA1 ILE 537 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.81 1xhkA1 ILE 537 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 1xhkA1 GLN 538 H 0.13 0.67 0.34 -0.55 8.47 9.07 1xhkA1 GLN 538 HA 0.06 0.22 1.12 -0.75 4.36 5.00 1xhkA1 GLN 538 HB2 0.09 0.06 0.01 -0.04 2.15 2.26 1xhkA1 GLN 538 HB3 0.08 -0.04 -0.09 -0.04 2.02 1.94 1xhkA1 GLN 538 HG2 0.08 0.12 0.04 -0.04 2.40 2.60 1xhkA1 GLN 538 HG3 0.08 -0.04 -0.02 -0.04 2.39 2.37 1xhkA1 GLN 538 HE21 0.04 -0.01 -0.09 -0.04 6.97 6.87 1xhkA1 GLN 538 HE22 0.08 -0.02 -0.14 -0.04 7.69 7.56 1xhkA1 PHE 539 H 0.19 0.61 0.26 -0.55 8.34 8.85 1xhkA1 PHE 539 HA 0.03 0.29 0.96 -0.75 4.62 5.15 1xhkA1 PHE 539 HB2 0.07 0.00 -0.02 -0.04 3.15 3.16 1xhkA1 PHE 539 HB3 0.10 0.05 0.02 -0.04 3.06 3.19 1xhkA1 PHE 539 HD2 0.16 0.08 -0.34 -0.04 7.28 7.14 1xhkA1 PHE 539 HE2 -0.14 -0.05 -0.08 -0.04 7.38 7.08 1xhkA1 PHE 539 HZ -0.11 -0.05 -0.10 -0.04 7.32 7.01 1xhkA1 SER 540 H 0.06 0.34 0.20 -0.55 8.46 8.52 1xhkA1 SER 540 HA 0.07 0.07 0.43 -0.75 4.49 4.31 1xhkA1 SER 540 HB2 0.05 0.03 0.13 -0.04 3.95 4.11 1xhkA1 SER 540 HB3 0.04 0.02 0.21 -0.04 3.93 4.15 1xhkA1 GLN 541 H 0.14 0.19 -0.17 -0.55 8.47 8.09 1xhkA1 GLN 541 HA 0.08 0.09 0.55 -0.75 4.36 4.32 1xhkA1 GLN 541 HB2 0.02 -0.03 0.06 -0.04 2.15 2.15 1xhkA1 GLN 541 HB3 0.02 0.09 -0.23 -0.04 2.02 1.85 1xhkA1 GLN 541 HG2 -0.05 -0.10 -0.13 -0.04 2.40 2.08 1xhkA1 GLN 541 HG3 -0.07 0.12 -0.43 -0.04 2.39 1.98 1xhkA1 GLN 541 HE21 -0.09 -0.03 -0.14 -0.04 6.97 6.67 1xhkA1 GLN 541 HE22 -0.14 0.06 -0.17 -0.04 7.69 7.40 1xhkA1 SER 542 H 0.08 0.08 0.11 -0.55 8.46 8.18 1xhkA1 SER 542 HA 0.25 0.36 0.62 -0.75 4.49 4.95 1xhkA1 SER 542 HB2 0.07 -0.03 0.05 -0.04 3.95 4.00 1xhkA1 SER 542 HB3 0.09 0.03 0.04 -0.04 3.93 4.05 1xhkA1 TYR 543 H 0.39 0.09 0.19 -0.55 8.29 8.40 1xhkA1 TYR 543 HA 0.07 0.16 0.65 -0.75 4.56 4.68 1xhkA1 TYR 543 HB2 0.14 -0.07 0.10 -0.04 3.06 3.19 1xhkA1 TYR 543 HB3 0.07 -0.01 -0.04 -0.04 2.98 2.96 1xhkA1 TYR 543 HD2 0.20 0.00 -0.10 -0.04 7.15 7.20 1xhkA1 TYR 543 HE2 -0.21 0.12 -0.10 -0.04 6.85 6.62 1xhkA1 SER 544 H 0.13 0.17 0.13 -0.55 8.46 8.34 1xhkA1 SER 544 HA 0.07 0.16 0.51 -0.75 4.49 4.47 1xhkA1 SER 544 HB2 0.04 -0.02 0.16 -0.04 3.95 4.09 1xhkA1 SER 544 HB3 0.04 0.15 0.17 -0.04 3.93 4.26 1xhkA1 LYS 545 H 0.05 0.00 0.18 -0.55 8.42 8.10 1xhkA1 LYS 545 HA 0.05 0.07 0.41 -0.75 4.32 4.09 1xhkA1 LYS 545 HB2 0.03 0.03 0.08 -0.04 1.87 1.97 1xhkA1 LYS 545 HB3 0.02 0.04 0.10 -0.04 1.79 1.90 1xhkA1 LYS 545 HG2 0.02 0.07 0.07 -0.04 1.46 1.58 1xhkA1 LYS 545 HG3 0.03 0.03 0.09 -0.04 1.46 1.57 1xhkA1 LYS 545 HD2 0.04 0.00 0.30 -0.04 1.69 1.99 1xhkA1 LYS 545 HD3 0.02 0.07 0.10 -0.04 1.68 1.83 1xhkA1 LYS 545 HE2 0.02 0.06 0.05 -0.04 2.99 3.08 1xhkA1 LYS 545 HE3 0.03 0.04 0.07 -0.04 2.99 3.08 1xhkA1 ILE 546 H 0.04 0.09 -0.11 -0.55 8.25 7.73 1xhkA1 ILE 546 HA 0.03 0.18 0.56 -0.75 4.18 4.20 1xhkA1 ILE 546 HB 0.03 0.06 0.07 -0.04 1.89 2.00 1xhkA1 ILE 546 HG12 0.04 -0.12 0.02 -0.04 1.49 1.39 1xhkA1 ILE 546 HG13 0.04 0.05 -0.24 -0.04 1.21 1.02 1xhkA1 ILE 546 HG23 0.02 0.01 0.00 -0.04 0.93 0.92 1xhkA1 ILE 546 HD13 0.02 0.04 -0.05 -0.04 0.88 0.85 1xhkA1 ASP 547 H 0.09 0.08 -0.33 -0.55 8.40 7.69 1xhkA1 ASP 547 HA 0.08 0.20 0.87 -0.75 4.63 5.02 1xhkA1 ASP 547 HB2 0.08 0.06 0.05 -0.04 2.71 2.87 1xhkA1 ASP 547 HB3 0.17 -0.06 0.12 -0.04 2.70 2.88 1xhkA1 GLY 548 H 0.10 0.34 -0.23 -0.55 8.43 8.10 1xhkA1 GLY 548 HA2 -0.01 0.02 0.31 -0.51 4.01 3.81 1xhkA1 GLY 548 HA3 0.04 0.07 0.28 -0.51 4.01 3.89 1xhkA1 ASP 549 H 0.02 0.21 -0.29 -0.55 8.40 7.79 1xhkA1 ASP 549 HA 0.01 0.03 0.41 -0.75 4.63 4.32 1xhkA1 ASP 549 HB2 0.03 0.07 0.03 -0.04 2.71 2.79 1xhkA1 ASP 549 HB3 0.03 0.03 -0.03 -0.04 2.70 2.69 1xhkA1 SER 550 H 0.01 0.49 -0.33 -0.55 8.46 8.08 1xhkA1 SER 550 HA 0.00 0.02 0.25 -0.75 4.49 4.01 1xhkA1 SER 550 HB2 0.05 -0.07 0.20 -0.04 3.95 4.09 1xhkA1 SER 550 HB3 0.05 -0.08 0.19 -0.04 3.93 4.05 1xhkA1 ALA 551 H -0.18 0.42 -0.47 -0.55 8.40 7.63 1xhkA1 ALA 551 HA -0.13 0.16 0.80 -0.75 4.34 4.41 1xhkA1 ALA 551 HB3 -0.62 0.02 0.06 -0.04 1.41 0.83 1xhkA1 THR 552 H -0.06 0.46 -0.11 -0.55 8.28 8.01 1xhkA1 THR 552 HA -0.05 -0.00 0.33 -0.75 4.39 3.92 1xhkA1 THR 552 HB -0.05 -0.06 0.26 -0.04 4.32 4.43 1xhkA1 THR 552 HG23 -0.20 0.01 -0.06 -0.04 1.22 0.93 1xhkA1 ALA 553 H -0.03 0.66 -0.05 -0.55 8.40 8.42 1xhkA1 ALA 553 HA -0.02 0.00 0.22 -0.75 4.34 3.79 1xhkA1 ALA 553 HB3 -0.01 0.01 -0.24 -0.04 1.41 1.14 1xhkA1 ALA 554 H -0.03 0.17 -0.31 -0.55 8.40 7.68 1xhkA1 ALA 554 HA -0.01 0.06 0.23 -0.75 4.34 3.88 1xhkA1 ALA 554 HB3 -0.08 0.05 -0.03 -0.04 1.41 1.30 1xhkA1 VAL 555 H -0.02 0.55 -0.12 -0.55 8.24 8.10 1xhkA1 VAL 555 HA 0.05 0.05 0.27 -0.75 4.13 3.74 1xhkA1 VAL 555 HB 0.03 0.03 0.04 -0.04 2.12 2.17 1xhkA1 VAL 555 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.79 1xhkA1 VAL 555 HG23 0.23 0.03 -0.09 -0.04 0.95 1.08 1xhkA1 CYS 556 H -0.01 0.66 -0.18 -0.55 8.50 8.43 1xhkA1 CYS 556 HA 0.01 -0.02 0.31 -0.75 4.58 4.13 1xhkA1 CYS 556 HB2 -0.04 -0.02 0.06 -0.04 2.97 2.93 1xhkA1 CYS 556 HB3 -0.00 0.13 0.09 -0.04 2.97 3.15 1xhkA1 LEU 557 H 0.02 0.71 -0.16 -0.55 8.37 8.39 1xhkA1 LEU 557 HA 0.13 -0.01 0.35 -0.75 4.35 4.07 1xhkA1 LEU 557 HB2 0.01 0.10 0.07 -0.04 1.64 1.77 1xhkA1 LEU 557 HB3 -0.06 0.01 -0.10 -0.04 1.64 1.45 1xhkA1 LEU 557 HG 0.05 0.04 -0.06 -0.04 1.64 1.63 1xhkA1 LEU 557 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.68 1xhkA1 LEU 557 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 1xhkA1 ALA 558 H 0.01 0.65 -0.18 -0.55 8.40 8.33 1xhkA1 ALA 558 HA -0.01 0.00 0.34 -0.75 4.34 3.92 1xhkA1 ALA 558 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.32 1xhkA1 ILE 559 H 0.04 0.60 -0.22 -0.55 8.25 8.12 1xhkA1 ILE 559 HA 0.05 0.01 0.37 -0.75 4.18 3.86 1xhkA1 ILE 559 HB 0.04 0.11 0.10 -0.04 1.89 2.10 1xhkA1 ILE 559 HG12 0.04 -0.04 -0.09 -0.04 1.49 1.36 1xhkA1 ILE 559 HG13 0.04 0.25 -0.04 -0.04 1.21 1.42 1xhkA1 ILE 559 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.72 1xhkA1 ILE 559 HD13 0.02 -0.04 -0.25 -0.04 0.88 0.57 1xhkA1 ILE 560 H 0.09 0.63 -0.07 -0.55 8.25 8.35 1xhkA1 ILE 560 HA 0.07 -0.00 0.37 -0.75 4.18 3.86 1xhkA1 ILE 560 HB 0.23 0.12 0.12 -0.04 1.89 2.32 1xhkA1 ILE 560 HG12 0.04 -0.02 0.03 -0.04 1.49 1.50 1xhkA1 ILE 560 HG13 0.06 0.11 0.08 -0.04 1.21 1.42 1xhkA1 ILE 560 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.81 1xhkA1 ILE 560 HD13 0.06 -0.03 -0.17 -0.04 0.88 0.69 1xhkA1 SER 561 H 0.16 0.55 -0.28 -0.55 8.46 8.34 1xhkA1 SER 561 HA 0.33 0.08 0.39 -0.75 4.49 4.54 1xhkA1 SER 561 HB2 0.02 0.09 0.13 -0.04 3.95 4.14 1xhkA1 SER 561 HB3 0.05 0.07 0.27 -0.04 3.93 4.28 1xhkA1 ALA 562 H 0.07 0.56 -0.07 -0.55 8.40 8.40 1xhkA1 ALA 562 HA 0.05 0.01 0.39 -0.75 4.34 4.03 1xhkA1 ALA 562 HB3 0.05 0.01 0.00 -0.04 1.41 1.42 1xhkA1 LEU 563 H 0.06 0.69 -0.15 -0.55 8.37 8.42 1xhkA1 LEU 563 HA 0.04 0.00 0.35 -0.75 4.35 3.98 1xhkA1 LEU 563 HB2 0.04 -0.04 0.01 -0.04 1.64 1.60 1xhkA1 LEU 563 HB3 0.04 0.04 0.09 -0.04 1.64 1.78 1xhkA1 LEU 563 HG 0.02 0.02 -0.22 -0.04 1.64 1.42 1xhkA1 LEU 563 HD13 0.03 -0.04 -0.22 -0.04 0.93 0.66 1xhkA1 LEU 563 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 1xhkA1 LEU 564 H 0.06 0.63 -0.14 -0.55 8.37 8.37 1xhkA1 LEU 564 HA 0.02 0.08 0.66 -0.75 4.35 4.35 1xhkA1 LEU 564 HB2 0.03 0.08 0.02 -0.04 1.64 1.73 1xhkA1 LEU 564 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.64 1xhkA1 LEU 564 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1xhkA1 LEU 564 HD13 -0.08 0.00 -0.04 -0.04 0.93 0.77 1xhkA1 LEU 564 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 1xhkA1 ASP 565 H 0.05 0.22 -0.54 -0.55 8.40 7.58 1xhkA1 ASP 565 HA 0.05 -0.00 0.30 -0.75 4.63 4.23 1xhkA1 ASP 565 HB2 0.03 0.01 -0.09 -0.04 2.71 2.62 1xhkA1 ASP 565 HB3 0.03 0.10 -0.07 -0.04 2.70 2.72 1xhkA1 ILE 566 H 0.12 0.38 -0.06 -0.55 8.25 8.14 1xhkA1 ILE 566 HA 0.09 0.24 0.91 -0.75 4.18 4.67 1xhkA1 ILE 566 HB 0.26 -0.11 0.03 -0.04 1.89 2.04 1xhkA1 ILE 566 HG12 0.03 0.08 -0.14 -0.04 1.49 1.42 1xhkA1 ILE 566 HG13 0.04 0.05 -0.40 -0.04 1.21 0.85 1xhkA1 ILE 566 HG23 0.20 0.03 -0.13 -0.04 0.93 0.99 1xhkA1 ILE 566 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.65 1xhkA1 PRO 567 HA 0.05 -0.02 0.09 -0.51 4.44 4.05 1xhkA1 PRO 567 HB2 0.05 -0.01 -0.28 -0.04 2.28 1.99 1xhkA1 PRO 567 HB3 0.04 -0.00 -0.17 -0.04 2.02 1.85 1xhkA1 PRO 567 HG2 0.08 0.04 0.08 -0.04 2.03 2.19 1xhkA1 PRO 567 HG3 0.05 0.04 0.01 -0.04 2.03 2.09 1xhkA1 PRO 567 HD2 0.08 0.18 0.24 -0.04 3.68 4.14 1xhkA1 PRO 567 HD3 0.06 0.15 0.10 -0.04 3.65 3.91 1xhkA1 LEU 568 H 0.00 0.76 0.29 -0.55 8.37 8.88 1xhkA1 LEU 568 HA -0.13 0.12 0.94 -0.75 4.35 4.52 1xhkA1 LEU 568 HB2 -0.07 -0.01 0.32 -0.04 1.64 1.85 1xhkA1 LEU 568 HB3 -0.01 0.18 0.11 -0.04 1.64 1.87 1xhkA1 LEU 568 HG -0.15 -0.03 -0.02 -0.04 1.64 1.40 1xhkA1 LEU 568 HD13 -1.00 0.02 -0.12 -0.04 0.93 -0.22 1xhkA1 LEU 568 HD23 -0.12 -0.03 -0.15 -0.04 0.89 0.54 1xhkA1 LYS 569 H 0.05 0.80 0.31 -0.55 8.42 9.03 1xhkA1 LYS 569 HA 0.10 -0.01 0.42 -0.75 4.32 4.07 1xhkA1 LYS 569 HB2 0.17 0.10 0.13 -0.04 1.87 2.23 1xhkA1 LYS 569 HB3 0.17 -0.17 0.05 -0.04 1.79 1.80 1xhkA1 LYS 569 HG2 0.07 -0.07 -0.05 -0.04 1.46 1.37 1xhkA1 LYS 569 HG3 0.06 0.05 -0.30 -0.04 1.46 1.23 1xhkA1 LYS 569 HD2 0.00 0.19 -0.17 -0.04 1.69 1.67 1xhkA1 LYS 569 HD3 0.05 -0.09 -0.03 -0.04 1.68 1.56 1xhkA1 LYS 569 HE2 0.04 -0.11 -0.05 -0.04 2.99 2.83 1xhkA1 LYS 569 HE3 0.04 0.17 -0.15 -0.04 2.99 3.01 1xhkA1 GLN 570 H 0.13 0.11 0.08 -0.55 8.47 8.25 1xhkA1 GLN 570 HA 0.10 0.23 0.91 -0.75 4.36 4.86 1xhkA1 GLN 570 HB2 0.11 0.14 0.00 -0.04 2.15 2.36 1xhkA1 GLN 570 HB3 0.12 -0.03 0.11 -0.04 2.02 2.18 1xhkA1 GLN 570 HG2 0.20 -0.00 0.04 -0.04 2.40 2.59 1xhkA1 GLN 570 HG3 0.40 -0.07 0.10 -0.04 2.39 2.78 1xhkA1 GLN 570 HE21 0.02 0.09 0.01 -0.04 6.97 7.05 1xhkA1 GLN 570 HE22 0.09 -0.16 -0.57 -0.04 7.69 7.01 1xhkA1 ASP 571 H 0.26 0.12 -0.18 -0.55 8.40 8.05 1xhkA1 ASP 571 HA 0.24 0.26 0.92 -0.75 4.63 5.29 1xhkA1 ASP 571 HB2 0.15 -0.04 0.22 -0.04 2.71 3.00 1xhkA1 ASP 571 HB3 0.13 -0.00 0.02 -0.04 2.70 2.80 1xhkA1 PHE 572 H -0.15 0.25 -0.15 -0.55 8.34 7.74 1xhkA1 PHE 572 HA -0.11 0.28 0.86 -0.75 4.62 4.90 1xhkA1 PHE 572 HB2 -0.10 0.00 -0.04 -0.04 3.15 2.97 1xhkA1 PHE 572 HB3 -0.03 0.00 -0.26 -0.04 3.06 2.73 1xhkA1 PHE 572 HD2 -0.07 -0.07 -0.30 -0.04 7.28 6.80 1xhkA1 PHE 572 HE2 -0.09 0.09 -0.08 -0.04 7.38 7.27 1xhkA1 PHE 572 HZ -0.13 -0.02 -0.05 -0.04 7.32 7.07 1xhkA1 ALA 573 H -0.25 0.41 0.38 -0.55 8.40 8.40 1xhkA1 ALA 573 HA -0.69 0.24 0.90 -0.75 4.34 4.03 1xhkA1 ALA 573 HB3 -0.70 -0.01 -0.04 -0.04 1.41 0.62 1xhkA1 ILE 574 H -0.14 0.63 0.38 -0.55 8.25 8.57 1xhkA1 ILE 574 HA 0.03 0.26 1.06 -0.75 4.18 4.78 1xhkA1 ILE 574 HB 0.30 0.03 -0.23 -0.04 1.89 1.95 1xhkA1 ILE 574 HG12 0.03 -0.04 -0.21 -0.04 1.49 1.23 1xhkA1 ILE 574 HG13 0.04 0.10 0.02 -0.04 1.21 1.33 1xhkA1 ILE 574 HG23 0.04 0.01 -0.10 -0.04 0.93 0.84 1xhkA1 ILE 574 HD13 0.03 -0.02 -0.21 -0.04 0.88 0.65 1xhkA1 THR 575 H 0.01 0.62 0.31 -0.55 8.28 8.68 1xhkA1 THR 575 HA 0.01 0.14 0.78 -0.75 4.39 4.56 1xhkA1 THR 575 HB 0.02 0.03 -0.03 -0.04 4.32 4.29 1xhkA1 THR 575 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 1xhkA1 GLY 576 H 0.00 0.68 0.33 -0.55 8.43 8.90 1xhkA1 GLY 576 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1xhkA1 GLY 576 HA3 0.00 0.17 0.74 -0.51 4.01 4.41 1xhkA1 SER 577 H 0.00 0.48 0.21 -0.55 8.46 8.61 1xhkA1 SER 577 HA -0.02 0.03 0.90 -0.75 4.49 4.65 1xhkA1 SER 577 HB2 0.01 0.03 -0.06 -0.04 3.95 3.89 1xhkA1 SER 577 HB3 0.02 -0.03 0.00 -0.04 3.93 3.88 1xhkA1 LEU 578 H -0.04 0.25 0.18 -0.55 8.37 8.22 1xhkA1 LEU 578 HA -0.01 0.42 0.93 -0.75 4.35 4.94 1xhkA1 LEU 578 HB2 -0.07 -0.06 -0.11 -0.04 1.64 1.37 1xhkA1 LEU 578 HB3 -0.03 0.10 -0.06 -0.04 1.64 1.61 1xhkA1 LEU 578 HG -0.02 -0.09 -0.47 -0.04 1.64 1.02 1xhkA1 LEU 578 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.74 1xhkA1 LEU 578 HD23 -0.00 0.02 -0.23 -0.04 0.89 0.64 1xhkA1 ASP 579 H 0.00 0.29 0.22 -0.55 8.40 8.36 1xhkA1 ASP 579 HA 0.06 0.25 0.91 -0.75 4.63 5.09 1xhkA1 ASP 579 HB2 0.03 -0.01 0.18 -0.04 2.71 2.87 1xhkA1 ASP 579 HB3 0.03 0.08 0.02 -0.04 2.70 2.80 1xhkA1 LEU 580 H 0.04 0.19 0.15 -0.55 8.37 8.21 1xhkA1 LEU 580 HA 0.01 0.14 0.40 -0.75 4.35 4.15 1xhkA1 LEU 580 HB2 0.03 -0.04 0.13 -0.04 1.64 1.71 1xhkA1 LEU 580 HB3 0.02 0.08 0.01 -0.04 1.64 1.71 1xhkA1 LEU 580 HG 0.03 0.03 0.03 -0.04 1.64 1.69 1xhkA1 LEU 580 HD13 0.02 0.02 0.00 -0.04 0.93 0.94 1xhkA1 LEU 580 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 1xhkA1 SER 581 H 0.01 -0.03 -0.33 -0.55 8.46 7.57 1xhkA1 SER 581 HA 0.00 0.21 0.52 -0.75 4.49 4.47 1xhkA1 SER 581 HB2 0.01 -0.10 0.03 -0.04 3.95 3.84 1xhkA1 SER 581 HB3 0.00 0.07 0.09 -0.04 3.93 4.05 1xhkA1 GLY 582 H 0.00 0.45 -0.33 -0.55 8.43 8.00 1xhkA1 GLY 582 HA2 -0.00 0.08 0.28 -0.51 4.01 3.86 1xhkA1 GLY 582 HA3 -0.00 0.17 0.69 -0.51 4.01 4.36 1xhkA1 ASN 583 H 0.00 -0.06 -0.11 -0.55 8.53 7.81 1xhkA1 ASN 583 HA 0.00 0.23 0.69 -0.75 4.76 4.93 1xhkA1 ASN 583 HB2 0.01 -0.16 0.04 -0.04 2.88 2.73 1xhkA1 ASN 583 HB3 0.00 0.14 -0.01 -0.04 2.79 2.88 1xhkA1 ASN 583 HD21 0.00 0.07 -0.03 -0.04 7.03 7.03 1xhkA1 ASN 583 HD22 0.01 -0.10 -0.01 -0.04 7.74 7.60 1xhkA1 VAL 584 H 0.00 0.75 0.19 -0.55 8.24 8.64 1xhkA1 VAL 584 HA -0.00 0.26 0.74 -0.75 4.13 4.37 1xhkA1 VAL 584 HB 0.00 0.00 -0.03 -0.04 2.12 2.05 1xhkA1 VAL 584 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 1xhkA1 VAL 584 HG23 -0.00 -0.02 -0.43 -0.04 0.95 0.46 1xhkA1 LEU 585 H 0.00 0.63 0.08 -0.55 8.37 8.54 1xhkA1 LEU 585 HA 0.01 0.12 0.74 -0.75 4.35 4.46 1xhkA1 LEU 585 HB2 0.02 -0.08 -0.08 -0.04 1.64 1.45 1xhkA1 LEU 585 HB3 0.02 0.02 -0.01 -0.04 1.64 1.62 1xhkA1 LEU 585 HG 0.01 0.07 -0.39 -0.04 1.64 1.29 1xhkA1 LEU 585 HD13 0.04 -0.01 -0.21 -0.04 0.93 0.70 1xhkA1 LEU 585 HD23 0.01 -0.01 -0.30 -0.04 0.89 0.56 1xhkA1 ALA 586 H 0.01 0.10 0.14 -0.55 8.40 8.11 1xhkA1 ALA 586 HA 0.01 0.01 0.34 -0.75 4.34 3.95 1xhkA1 ALA 586 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1xhkA1 ILE 587 H 0.01 0.19 0.19 -0.55 8.25 8.09 1xhkA1 ILE 587 HA 0.02 0.16 0.79 -0.75 4.18 4.40 1xhkA1 ILE 587 HB 0.03 0.02 0.16 -0.04 1.89 2.06 1xhkA1 ILE 587 HG12 0.02 0.06 -0.17 -0.04 1.49 1.36 1xhkA1 ILE 587 HG13 0.02 -0.08 0.02 -0.04 1.21 1.13 1xhkA1 ILE 587 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 1xhkA1 ILE 587 HD13 0.02 0.02 -0.35 -0.04 0.88 0.53 1xhkA1 GLY 588 H 0.03 0.17 0.18 -0.55 8.43 8.27 1xhkA1 GLY 588 HA2 0.02 0.19 0.95 -0.51 4.01 4.65 1xhkA1 GLY 588 HA3 0.03 0.07 0.32 -0.51 4.01 3.92 1xhkA1 GLY 589 H 0.02 0.18 0.16 -0.55 8.43 8.24 1xhkA1 GLY 589 HA2 0.01 0.03 0.33 -0.51 4.01 3.88 1xhkA1 GLY 589 HA3 0.02 0.14 0.38 -0.51 4.01 4.03 1xhkA1 VAL 590 H 0.01 0.16 -0.14 -0.55 8.24 7.73 1xhkA1 VAL 590 HA 0.02 0.14 0.24 -0.75 4.13 3.77 1xhkA1 VAL 590 HB 0.01 0.03 -0.01 -0.04 2.12 2.11 1xhkA1 VAL 590 HG13 0.01 0.04 -0.11 -0.04 0.97 0.87 1xhkA1 VAL 590 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 1xhkA1 ASN 591 H 0.01 0.09 -0.19 -0.55 8.53 7.90 1xhkA1 ASN 591 HA 0.01 0.15 0.39 -0.75 4.76 4.56 1xhkA1 ASN 591 HB2 0.01 -0.06 0.06 -0.04 2.88 2.84 1xhkA1 ASN 591 HB3 0.01 0.08 -0.01 -0.04 2.79 2.83 1xhkA1 ASN 591 HD21 0.01 0.59 0.10 -0.04 7.03 7.69 1xhkA1 ASN 591 HD22 0.01 -0.11 0.05 -0.04 7.74 7.64 1xhkA1 GLU 592 H 0.01 0.08 -0.29 -0.55 8.60 7.86 1xhkA1 GLU 592 HA 0.01 0.07 0.40 -0.75 4.29 4.02 1xhkA1 GLU 592 HB2 0.01 0.12 0.07 -0.04 2.09 2.25 1xhkA1 GLU 592 HB3 0.00 0.03 0.01 -0.04 1.99 1.99 1xhkA1 GLU 592 HG2 0.01 0.19 -0.10 -0.04 2.34 2.39 1xhkA1 GLU 592 HG3 0.01 -0.05 -0.18 -0.04 2.34 2.07 1xhkA1 LYS 593 H 0.01 0.41 -0.28 -0.55 8.42 8.01 1xhkA1 LYS 593 HA -0.00 0.01 0.39 -0.75 4.32 3.96 1xhkA1 LYS 593 HB2 0.01 0.06 0.06 -0.04 1.87 1.96 1xhkA1 LYS 593 HB3 0.00 0.00 -0.10 -0.04 1.79 1.65 1xhkA1 LYS 593 HG2 0.00 -0.07 -0.30 -0.04 1.46 1.05 1xhkA1 LYS 593 HG3 0.01 0.14 -0.04 -0.04 1.46 1.53 1xhkA1 LYS 593 HD2 0.03 -0.07 -0.21 -0.04 1.69 1.40 1xhkA1 LYS 593 HD3 0.04 0.03 -0.03 -0.04 1.68 1.67 1xhkA1 LYS 593 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 1xhkA1 LYS 593 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.97 1xhkA1 ILE 594 H 0.01 0.66 -0.09 -0.55 8.25 8.29 1xhkA1 ILE 594 HA 0.02 0.04 0.26 -0.75 4.18 3.74 1xhkA1 ILE 594 HB 0.02 0.05 0.08 -0.04 1.89 2.00 1xhkA1 ILE 594 HG12 0.02 -0.00 -0.12 -0.04 1.49 1.35 1xhkA1 ILE 594 HG13 0.01 0.03 -0.03 -0.04 1.21 1.18 1xhkA1 ILE 594 HG23 0.02 0.01 -0.24 -0.04 0.93 0.68 1xhkA1 ILE 594 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.66 1xhkA1 GLU 595 H 0.02 0.39 -0.38 -0.55 8.60 8.09 1xhkA1 GLU 595 HA 0.03 0.06 0.34 -0.75 4.29 3.96 1xhkA1 GLU 595 HB2 0.02 0.12 0.19 -0.04 2.09 2.37 1xhkA1 GLU 595 HB3 0.02 -0.01 -0.03 -0.04 1.99 1.93 1xhkA1 GLU 595 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1xhkA1 GLU 595 HG3 0.01 -0.07 0.01 -0.04 2.34 2.26 1xhkA1 ALA 596 H 0.02 0.36 -0.22 -0.55 8.40 8.01 1xhkA1 ALA 596 HA 0.05 0.04 0.32 -0.75 4.34 4.00 1xhkA1 ALA 596 HB3 0.01 0.00 -0.16 -0.04 1.41 1.22 1xhkA1 ALA 597 H 0.05 0.50 -0.30 -0.55 8.40 8.11 1xhkA1 ALA 597 HA 0.27 -0.02 0.29 -0.75 4.34 4.12 1xhkA1 ALA 597 HB3 0.06 0.04 -0.04 -0.04 1.41 1.42 1xhkA1 LYS 598 H 0.08 0.55 -0.19 -0.55 8.42 8.31 1xhkA1 LYS 598 HA 0.08 0.17 0.31 -0.75 4.32 4.13 1xhkA1 LYS 598 HB2 0.05 -0.01 -0.01 -0.04 1.87 1.85 1xhkA1 LYS 598 HB3 0.04 0.04 0.14 -0.04 1.79 1.97 1xhkA1 LYS 598 HG2 0.02 -0.03 -0.27 -0.04 1.46 1.14 1xhkA1 LYS 598 HG3 0.03 0.11 -0.10 -0.04 1.46 1.46 1xhkA1 LYS 598 HD2 0.02 0.06 -0.04 -0.04 1.69 1.69 1xhkA1 LYS 598 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.56 1xhkA1 LYS 598 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 1xhkA1 LYS 598 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1xhkA1 ARG 599 H 0.06 0.63 -0.07 -0.55 8.46 8.53 1xhkA1 ARG 599 HA 0.01 0.01 0.38 -0.75 4.34 3.99 1xhkA1 ARG 599 HB2 0.05 0.07 0.10 -0.04 1.90 2.08 1xhkA1 ARG 599 HB3 0.02 -0.07 0.04 -0.04 1.80 1.76 1xhkA1 ARG 599 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 1xhkA1 ARG 599 HG3 0.03 0.17 0.06 -0.04 1.67 1.89 1xhkA1 ARG 599 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1xhkA1 ARG 599 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1xhkA1 TYR 600 H 0.16 0.45 -0.41 -0.55 8.29 7.95 1xhkA1 TYR 600 HA -0.12 -0.00 0.50 -0.75 4.56 4.19 1xhkA1 TYR 600 HB2 0.01 0.07 0.11 -0.04 3.06 3.20 1xhkA1 TYR 600 HB3 -0.13 0.03 0.03 -0.04 2.98 2.87 1xhkA1 TYR 600 HD2 -0.64 0.00 -0.02 -0.04 7.15 6.45 1xhkA1 TYR 600 HE2 -0.31 -0.00 0.00 -0.04 6.85 6.49 1xhkA1 GLY 601 H -0.01 0.50 -0.47 -0.55 8.43 7.91 1xhkA1 GLY 601 HA2 -0.08 0.03 0.28 -0.51 4.01 3.73 1xhkA1 GLY 601 HA3 -0.21 0.06 0.67 -0.51 4.01 4.03 1xhkA1 PHE 602 H 0.02 0.33 -0.10 -0.55 8.34 8.04 1xhkA1 PHE 602 HA -0.01 0.02 0.39 -0.75 4.62 4.27 1xhkA1 PHE 602 HB2 -0.00 0.01 -0.10 -0.04 3.15 3.02 1xhkA1 PHE 602 HB3 0.01 0.05 -0.11 -0.04 3.06 2.97 1xhkA1 PHE 602 HD2 -0.07 -0.01 -0.21 -0.04 7.28 6.95 1xhkA1 PHE 602 HE2 -0.52 0.03 -0.11 -0.04 7.38 6.73 1xhkA1 PHE 602 HZ -1.61 -0.06 -0.07 -0.04 7.32 5.53 1xhkA1 LYS 603 H 0.19 0.19 0.24 -0.55 8.42 8.49 1xhkA1 LYS 603 HA 0.07 0.10 0.54 -0.75 4.32 4.28 1xhkA1 LYS 603 HB2 0.06 0.01 0.18 -0.04 1.87 2.08 1xhkA1 LYS 603 HB3 0.11 0.12 0.25 -0.04 1.79 2.23 1xhkA1 LYS 603 HG2 0.06 -0.04 -0.21 -0.04 1.46 1.24 1xhkA1 LYS 603 HG3 0.04 -0.04 0.08 -0.04 1.46 1.50 1xhkA1 LYS 603 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 1xhkA1 LYS 603 HD3 0.07 0.05 0.01 -0.04 1.68 1.77 1xhkA1 LYS 603 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 1xhkA1 LYS 603 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.98 1xhkA1 ARG 604 H 0.17 0.29 0.08 -0.55 8.46 8.45 1xhkA1 ARG 604 HA 0.07 0.15 0.81 -0.75 4.34 4.61 1xhkA1 ARG 604 HB2 0.05 0.02 0.00 -0.04 1.90 1.93 1xhkA1 ARG 604 HB3 0.05 -0.01 -0.03 -0.04 1.80 1.76 1xhkA1 ARG 604 HG2 0.11 -0.05 -0.05 -0.04 1.67 1.64 1xhkA1 ARG 604 HG3 0.16 -0.03 -0.00 -0.04 1.67 1.75 1xhkA1 ARG 604 HD2 0.02 -0.00 -0.10 -0.04 3.22 3.09 1xhkA1 ARG 604 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.12 1xhkA1 VAL 605 H 0.04 0.74 0.33 -0.55 8.24 8.80 1xhkA1 VAL 605 HA 0.02 0.20 0.96 -0.75 4.13 4.56 1xhkA1 VAL 605 HB 0.01 0.01 -0.18 -0.04 2.12 1.93 1xhkA1 VAL 605 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 1xhkA1 VAL 605 HG23 -0.01 -0.00 -0.26 -0.04 0.95 0.63 1xhkA1 ILE 606 H 0.06 0.61 0.37 -0.55 8.25 8.75 1xhkA1 ILE 606 HA 0.00 0.28 0.95 -0.75 4.18 4.65 1xhkA1 ILE 606 HB 0.04 -0.08 0.14 -0.04 1.89 1.96 1xhkA1 ILE 606 HG12 -0.07 0.07 -0.06 -0.04 1.49 1.38 1xhkA1 ILE 606 HG13 -0.02 -0.06 -0.18 -0.04 1.21 0.91 1xhkA1 ILE 606 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 1xhkA1 ILE 606 HD13 -0.35 0.00 -0.14 -0.04 0.88 0.35 1xhkA1 ILE 607 H 0.00 0.51 0.20 -0.55 8.25 8.41 1xhkA1 ILE 607 HA 0.01 0.31 0.92 -0.75 4.18 4.66 1xhkA1 ILE 607 HB 0.01 -0.03 0.06 -0.04 1.89 1.89 1xhkA1 ILE 607 HG12 0.01 0.01 -0.29 -0.04 1.49 1.17 1xhkA1 ILE 607 HG13 0.00 -0.04 -0.49 -0.04 1.21 0.65 1xhkA1 ILE 607 HG23 0.01 0.00 -0.36 -0.04 0.93 0.54 1xhkA1 ILE 607 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 1xhkA1 PRO 608 HA 0.00 0.27 0.64 -0.51 4.44 4.85 1xhkA1 PRO 608 HB2 0.01 -0.19 -0.02 -0.04 2.28 2.04 1xhkA1 PRO 608 HB3 0.01 0.10 -0.27 -0.04 2.02 1.82 1xhkA1 PRO 608 HG2 0.01 -0.07 0.02 -0.04 2.03 1.95 1xhkA1 PRO 608 HG3 0.01 0.11 0.07 -0.04 2.03 2.18 1xhkA1 PRO 608 HD2 0.01 -0.02 0.18 -0.04 3.68 3.80 1xhkA1 PRO 608 HD3 0.01 0.41 0.21 -0.04 3.65 4.24 1xhkA1 GLU 609 H 0.00 0.60 0.26 -0.55 8.60 8.92 1xhkA1 GLU 609 HA 0.00 0.09 0.32 -0.75 4.29 3.95 1xhkA1 GLU 609 HB2 -0.00 0.01 -0.21 -0.04 2.09 1.85 1xhkA1 GLU 609 HB3 0.00 -0.00 -0.05 -0.04 1.99 1.90 1xhkA1 GLU 609 HG2 0.00 0.03 -0.05 -0.04 2.34 2.28 1xhkA1 GLU 609 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 1xhkA1 ALA 610 H 0.00 0.06 -0.28 -0.55 8.40 7.64 1xhkA1 ALA 610 HA 0.00 0.10 0.37 -0.75 4.34 4.06 1xhkA1 ALA 610 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1xhkA1 ASN 611 H 0.01 0.52 -0.59 -0.55 8.53 7.92 1xhkA1 ASN 611 HA 0.01 0.18 0.75 -0.75 4.76 4.95 1xhkA1 ASN 611 HB2 0.01 0.20 0.12 -0.04 2.88 3.16 1xhkA1 ASN 611 HB3 0.01 -0.10 0.11 -0.04 2.79 2.76 1xhkA1 ASN 611 HD21 0.01 0.18 0.10 -0.04 7.03 7.28 1xhkA1 ASN 611 HD22 0.01 -0.01 0.05 -0.04 7.74 7.74 1xhkA1 ILE 613 HA 0.01 -0.01 0.31 -0.75 4.18 3.73 1xhkA1 ILE 613 HB 0.00 0.00 0.08 -0.04 1.89 1.93 1xhkA1 ILE 613 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.33 1xhkA1 ILE 613 HG13 0.00 -0.00 0.07 -0.04 1.21 1.24 1xhkA1 ILE 613 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1xhkA1 ILE 613 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 1xhkA1 ASP 614 H 0.01 0.42 -0.92 -0.55 8.40 7.36 1xhkA1 ASP 614 HA 0.01 0.07 0.52 -0.75 4.63 4.48 1xhkA1 ASP 614 HB2 0.01 0.14 0.12 -0.04 2.71 2.93 1xhkA1 ASP 614 HB3 0.01 -0.18 0.07 -0.04 2.70 2.56 1xhkA1 VAL 615 H 0.01 0.28 -0.00 -0.55 8.24 7.97 1xhkA1 VAL 615 HA 0.01 -0.12 0.32 -0.75 4.13 3.58 1xhkA1 VAL 615 HB 0.01 0.03 -0.05 -0.04 2.12 2.06 1xhkA1 VAL 615 HG13 0.01 -0.01 -0.31 -0.04 0.97 0.63 1xhkA1 VAL 615 HG23 0.01 0.04 -0.10 -0.04 0.95 0.86 1xhkA1 ILE 616 H 0.01 0.03 0.19 -0.55 8.25 7.93 1xhkA1 ILE 616 HA 0.01 0.08 0.61 -0.75 4.18 4.12 1xhkA1 ILE 616 HB 0.01 -0.06 0.13 -0.04 1.89 1.93 1xhkA1 ILE 616 HG12 0.01 0.08 0.12 -0.04 1.49 1.65 1xhkA1 ILE 616 HG13 0.01 -0.07 0.06 -0.04 1.21 1.16 1xhkA1 ILE 616 HG23 0.01 0.04 -0.03 -0.04 0.93 0.90 1xhkA1 ILE 616 HD13 0.01 0.01 -0.00 -0.04 0.88 0.86 1xhkA1 GLU 617 H 0.01 0.09 0.12 -0.55 8.60 8.28 1xhkA1 GLU 617 HA 0.01 0.02 0.29 -0.75 4.29 3.86 1xhkA1 GLU 617 HB2 0.01 0.01 0.14 -0.04 2.09 2.20 1xhkA1 GLU 617 HB3 0.01 -0.04 0.07 -0.04 1.99 1.98 1xhkA1 GLU 617 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 1xhkA1 GLU 617 HG3 0.01 -0.00 -0.19 -0.04 2.34 2.11 1xhkA1 THR 618 H 0.01 0.23 0.22 -0.55 8.28 8.19 1xhkA1 THR 618 HA 0.01 0.11 0.68 -0.75 4.39 4.44 1xhkA1 THR 618 HB 0.01 0.12 -0.13 -0.04 4.32 4.29 1xhkA1 THR 618 HG23 0.02 -0.02 -0.18 -0.04 1.22 0.99 1xhkA1 GLU 619 H 0.01 0.21 0.18 -0.55 8.60 8.45 1xhkA1 GLU 619 HA 0.01 0.20 0.92 -0.75 4.29 4.67 1xhkA1 GLU 619 HB2 0.01 -0.03 0.10 -0.04 2.09 2.14 1xhkA1 GLU 619 HB3 0.01 0.03 -0.07 -0.04 1.99 1.91 1xhkA1 GLU 619 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 1xhkA1 GLU 619 HG3 0.01 0.05 -0.12 -0.04 2.34 2.23 1xhkA1 GLY 620 H 0.01 0.13 0.12 -0.55 8.43 8.15 1xhkA1 GLY 620 HA2 0.01 0.00 0.33 -0.51 4.01 3.85 1xhkA1 GLY 620 HA3 0.01 0.14 0.54 -0.51 4.01 4.19 1xhkA1 ILE 621 H 0.02 0.11 -0.29 -0.55 8.25 7.54 1xhkA1 ILE 621 HA 0.04 0.25 0.55 -0.75 4.18 4.26 1xhkA1 ILE 621 HB 0.05 0.15 -0.28 -0.04 1.89 1.77 1xhkA1 ILE 621 HG12 0.05 -0.06 -0.49 -0.04 1.49 0.95 1xhkA1 ILE 621 HG13 0.08 0.17 -0.45 -0.04 1.21 0.98 1xhkA1 ILE 621 HG23 0.03 -0.03 -0.30 -0.04 0.93 0.60 1xhkA1 ILE 621 HD13 0.09 0.00 -0.40 -0.04 0.88 0.53 1xhkA1 GLU 622 H 0.04 0.75 0.29 -0.55 8.60 9.14 1xhkA1 GLU 622 HA 0.02 0.03 0.64 -0.75 4.29 4.22 1xhkA1 GLU 622 HB2 0.03 0.01 0.13 -0.04 2.09 2.22 1xhkA1 GLU 622 HB3 0.04 -0.00 0.24 -0.04 1.99 2.22 1xhkA1 GLU 622 HG2 0.02 0.02 -0.33 -0.04 2.34 2.01 1xhkA1 GLU 622 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 1xhkA1 ILE 623 H 0.02 0.18 0.20 -0.55 8.25 8.10 1xhkA1 ILE 623 HA 0.02 0.18 0.76 -0.75 4.18 4.38 1xhkA1 ILE 623 HB 0.01 -0.01 0.15 -0.04 1.89 1.99 1xhkA1 ILE 623 HG12 0.02 -0.02 -0.16 -0.04 1.49 1.29 1xhkA1 ILE 623 HG13 0.02 0.12 -0.21 -0.04 1.21 1.10 1xhkA1 ILE 623 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 1xhkA1 ILE 623 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 1xhkA1 ILE 624 H 0.01 0.75 0.30 -0.55 8.25 8.76 1xhkA1 ILE 624 HA -0.00 0.23 0.98 -0.75 4.18 4.64 1xhkA1 ILE 624 HB -0.02 -0.05 0.11 -0.04 1.89 1.90 1xhkA1 ILE 624 HG12 -0.00 0.02 -0.19 -0.04 1.49 1.27 1xhkA1 ILE 624 HG13 0.01 -0.01 -0.39 -0.04 1.21 0.77 1xhkA1 ILE 624 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.70 1xhkA1 ILE 624 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.70 1xhkA1 PRO 625 HA -0.00 0.23 0.54 -0.51 4.44 4.69 1xhkA1 PRO 625 HB2 -0.00 -0.07 -0.05 -0.04 2.28 2.12 1xhkA1 PRO 625 HB3 0.00 0.03 -0.06 -0.04 2.02 1.95 1xhkA1 PRO 625 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.09 1xhkA1 PRO 625 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 1xhkA1 PRO 625 HD2 -0.00 0.14 0.27 -0.04 3.68 4.04 1xhkA1 PRO 625 HD3 0.00 0.16 -0.07 -0.04 3.65 3.71 1xhkA1 VAL 626 H -0.00 0.54 0.40 -0.55 8.24 8.63 1xhkA1 VAL 626 HA -0.01 0.18 0.89 -0.75 4.13 4.45 1xhkA1 VAL 626 HB -0.01 -0.09 0.02 -0.04 2.12 2.00 1xhkA1 VAL 626 HG13 -0.03 0.05 -0.27 -0.04 0.97 0.68 1xhkA1 VAL 626 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 1xhkA1 LYS 627 H -0.01 0.15 0.23 -0.55 8.42 8.24 1xhkA1 LYS 627 HA -0.00 0.16 1.04 -0.75 4.32 4.76 1xhkA1 LYS 627 HB2 -0.00 0.01 0.14 -0.04 1.87 1.98 1xhkA1 LYS 627 HB3 -0.00 0.03 0.05 -0.04 1.79 1.83 1xhkA1 LYS 627 HG2 -0.00 -0.03 0.14 -0.04 1.46 1.53 1xhkA1 LYS 627 HG3 -0.00 0.00 -0.13 -0.04 1.46 1.29 1xhkA1 LYS 627 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.68 1xhkA1 LYS 627 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 1xhkA1 LYS 627 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1xhkA1 LYS 627 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 1xhkA1 THR 628 H -0.00 0.10 0.20 -0.55 8.28 8.03 1xhkA1 THR 628 HA -0.00 0.25 1.04 -0.75 4.39 4.93 1xhkA1 THR 628 HB -0.00 0.06 0.14 -0.04 4.32 4.47 1xhkA1 THR 628 HG23 -0.00 0.00 -0.22 -0.04 1.22 0.96 1xhkA1 LEU 629 H 0.00 0.72 0.30 -0.55 8.37 8.84 1xhkA1 LEU 629 HA 0.01 0.06 0.38 -0.75 4.35 4.05 1xhkA1 LEU 629 HB2 0.01 0.01 0.07 -0.04 1.64 1.68 1xhkA1 LEU 629 HB3 0.00 0.02 0.14 -0.04 1.64 1.77 1xhkA1 LEU 629 HG 0.02 0.04 -0.18 -0.04 1.64 1.49 1xhkA1 LEU 629 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.91 1xhkA1 LEU 629 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 1xhkA1 ASP 630 H -0.00 0.08 -0.15 -0.55 8.40 7.78 1xhkA1 ASP 630 HA -0.01 0.14 0.34 -0.75 4.63 4.35 1xhkA1 ASP 630 HB2 -0.01 -0.11 0.04 -0.04 2.71 2.59 1xhkA1 ASP 630 HB3 -0.01 0.10 -0.05 -0.04 2.70 2.71 1xhkA1 GLU 631 H -0.01 0.03 -0.28 -0.55 8.60 7.79 1xhkA1 GLU 631 HA -0.01 0.11 0.41 -0.75 4.29 4.05 1xhkA1 GLU 631 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 1xhkA1 GLU 631 HB3 -0.01 0.08 0.08 -0.04 1.99 2.10 1xhkA1 GLU 631 HG2 -0.01 0.09 0.03 -0.04 2.34 2.41 1xhkA1 GLU 631 HG3 -0.01 -0.13 0.11 -0.04 2.34 2.27 1xhkA1 ILE 632 H -0.01 0.17 -0.33 -0.55 8.25 7.53 1xhkA1 ILE 632 HA -0.06 0.05 0.38 -0.75 4.18 3.80 1xhkA1 ILE 632 HB 0.01 0.11 0.14 -0.04 1.89 2.11 1xhkA1 ILE 632 HG12 -0.04 0.01 -0.09 -0.04 1.49 1.32 1xhkA1 ILE 632 HG13 -0.02 0.04 -0.03 -0.04 1.21 1.17 1xhkA1 ILE 632 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.59 1xhkA1 ILE 632 HD13 -0.00 -0.03 -0.20 -0.04 0.88 0.60 1xhkA1 VAL 633 H 0.04 0.49 -0.03 -0.55 8.24 8.18 1xhkA1 VAL 633 HA 0.34 -0.06 0.30 -0.75 4.13 3.96 1xhkA1 VAL 633 HB 0.00 0.15 0.14 -0.04 2.12 2.38 1xhkA1 VAL 633 HG13 -0.14 0.05 -0.14 -0.04 0.97 0.69 1xhkA1 VAL 633 HG23 0.02 0.01 -0.02 -0.04 0.95 0.93 1xhkA1 PRO 634 HA 0.05 0.09 0.53 -0.51 4.44 4.60 1xhkA1 PRO 634 HB2 0.00 -0.01 0.02 -0.04 2.28 2.24 1xhkA1 PRO 634 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1xhkA1 PRO 634 HG2 -0.01 0.10 0.01 -0.04 2.03 2.08 1xhkA1 PRO 634 HG3 -0.01 -0.03 0.05 -0.04 2.03 2.01 1xhkA1 PRO 634 HD2 0.01 0.10 -0.38 -0.04 3.68 3.36 1xhkA1 PRO 634 HD3 0.00 0.12 0.12 -0.04 3.65 3.86 1xhkA1 LEU 635 H -0.03 0.34 -0.35 -0.55 8.37 7.79 1xhkA1 LEU 635 HA -0.06 0.05 0.55 -0.75 4.35 4.14 1xhkA1 LEU 635 HB2 -0.15 0.13 0.12 -0.04 1.64 1.70 1xhkA1 LEU 635 HB3 -0.16 -0.09 0.03 -0.04 1.64 1.38 1xhkA1 LEU 635 HG -0.04 0.19 0.07 -0.04 1.64 1.82 1xhkA1 LEU 635 HD13 -0.06 -0.05 -0.06 -0.04 0.93 0.71 1xhkA1 LEU 635 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 1xhkA1 VAL 636 H -0.06 0.31 -0.13 -0.55 8.24 7.80 1xhkA1 VAL 636 HA -0.31 0.20 1.12 -0.75 4.13 4.38 1xhkA1 VAL 636 HB -0.40 -0.04 0.02 -0.04 2.12 1.66 1xhkA1 VAL 636 HG13 -0.98 0.00 -0.22 -0.04 0.97 -0.28 1xhkA1 VAL 636 HG23 -0.27 0.03 -0.18 -0.04 0.95 0.49 1xhkA1 PHE 637 H 0.20 0.56 0.18 -0.55 8.34 8.73 1xhkA1 PHE 637 HA 0.03 0.15 0.86 -0.75 4.62 4.90 1xhkA1 PHE 637 HB2 -0.01 0.08 0.07 -0.04 3.15 3.25 1xhkA1 PHE 637 HB3 0.01 0.04 -0.11 -0.04 3.06 2.95 1xhkA1 PHE 637 HD2 -0.00 0.12 -0.01 -0.04 7.28 7.34 1xhkA1 PHE 637 HE2 0.00 -0.05 -0.09 -0.04 7.38 7.20 1xhkA1 PHE 637 HZ 0.01 -0.06 -0.06 -0.04 7.32 7.17 1xhkA1 ASP 638 H 0.16 0.74 0.15 -0.55 8.40 8.91 1xhkA1 ASP 638 HA 0.07 0.05 0.73 -0.75 4.63 4.73 1xhkA1 ASP 638 HB2 0.07 -0.06 -0.11 -0.04 2.71 2.57 1xhkA1 ASP 638 HB3 0.08 0.09 0.09 -0.04 2.70 2.92 1xhkA1 LEU 639 H 0.07 0.21 -0.01 -0.55 8.37 8.10 1xhkA1 LEU 639 HA 0.05 0.19 0.62 -0.75 4.35 4.46 1xhkA1 LEU 639 HB2 0.03 -0.04 -0.00 -0.04 1.64 1.59 1xhkA1 LEU 639 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 1xhkA1 LEU 639 HG 0.08 0.03 -0.21 -0.04 1.64 1.50 1xhkA1 LEU 639 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1xhkA1 LEU 639 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 1xhkA1 ASP 640 H 0.04 -0.03 -0.18 -0.55 8.40 7.68 1xhkA1 ASP 640 HA 0.02 0.12 0.28 -0.75 4.63 4.30 1xhkA1 ASP 640 HB2 0.03 0.01 0.04 -0.04 2.71 2.74 1xhkA1 ASP 640 HB3 0.02 0.02 0.03 -0.04 2.70 2.73