============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 7 1.000 -51.817 -14.026 -7.490 -99.200 -91.000 PHE 44 1.000 18.593 -4.527 1.945 -99.200 -91.000 TYR 46 0.840 23.565 -1.070 -0.807 -99.200 -91.000 HIS 47 0.900 23.481 4.745 -3.790 -99.200 -91.000 PHE 52 1.000 14.327 7.286 -0.330 -99.200 -91.000 PHE 61 1.000 8.897 -0.590 -6.969 -99.200 -91.000 PHE 64 1.000 4.559 -0.907 -4.298 -99.200 -91.000 PHE 73 1.000 15.701 6.126 10.932 -99.200 -91.000 PHE 84 1.000 17.954 -1.475 4.296 -99.200 -91.000 PHE 86 1.000 14.024 -2.032 6.155 -99.200 -91.000 PHE 89 1.000 8.543 -2.587 -4.218 -99.200 -91.000 PHE 105 1.000 18.621 8.958 -2.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khcA9 ALA 480 HA 0.00 -0.09 0.20 -0.75 4.34 3.69 2khcA9 ALA 480 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.35 2khcA9 ALA 481 H 0.00 -0.07 0.13 -0.55 8.40 7.92 2khcA9 ALA 481 HA 0.00 0.29 0.94 -0.75 4.34 4.81 2khcA9 ALA 481 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 2khcA9 GLY 482 H 0.01 -0.05 0.16 -0.55 8.43 8.00 2khcA9 GLY 482 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 2khcA9 GLY 482 HA3 0.01 0.13 0.44 -0.51 4.01 4.09 2khcA9 LEU 483 H 0.01 -0.03 -0.09 -0.55 8.37 7.71 2khcA9 LEU 483 HA 0.02 0.24 0.73 -0.75 4.35 4.59 2khcA9 LEU 483 HB2 0.01 -0.11 0.09 -0.04 1.64 1.60 2khcA9 LEU 483 HB3 0.01 0.04 -0.03 -0.04 1.64 1.62 2khcA9 LEU 483 HG 0.01 0.08 -0.16 -0.04 1.64 1.52 2khcA9 LEU 483 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2khcA9 LEU 483 HD23 0.01 0.01 -0.01 -0.04 0.89 0.87 2khcA9 PRO 484 HA 0.02 0.09 0.63 -0.51 4.44 4.67 2khcA9 PRO 484 HB2 0.05 0.02 -0.12 -0.04 2.28 2.19 2khcA9 PRO 484 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 2khcA9 PRO 484 HG2 0.06 -0.01 0.00 -0.04 2.03 2.04 2khcA9 PRO 484 HG3 0.04 0.08 0.04 -0.04 2.03 2.14 2khcA9 PRO 484 HD2 0.03 0.05 0.24 -0.04 3.68 3.96 2khcA9 PRO 484 HD3 0.02 0.47 0.41 -0.04 3.65 4.51 2khcA9 GLN 485 H 0.02 0.15 0.11 -0.55 8.47 8.20 2khcA9 GLN 485 HA 0.06 0.18 0.92 -0.75 4.36 4.77 2khcA9 GLN 485 HB2 0.02 -0.03 0.09 -0.04 2.15 2.19 2khcA9 GLN 485 HB3 0.02 0.01 -0.06 -0.04 2.02 1.94 2khcA9 GLN 485 HG2 0.04 0.04 0.01 -0.04 2.40 2.45 2khcA9 GLN 485 HG3 0.02 0.01 -0.09 -0.04 2.39 2.29 2khcA9 GLN 485 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 2khcA9 GLN 485 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2khcA9 PHE 486 H 0.18 0.21 0.13 -0.55 8.34 8.30 2khcA9 PHE 486 HA 0.00 0.07 0.69 -0.75 4.62 4.62 2khcA9 PHE 486 HB2 0.00 0.04 0.04 -0.04 3.15 3.19 2khcA9 PHE 486 HB3 0.00 0.02 0.09 -0.04 3.06 3.13 2khcA9 PHE 486 HD2 0.00 0.02 -0.16 -0.04 7.28 7.11 2khcA9 PHE 486 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 2khcA9 PHE 486 HZ 0.00 0.01 -0.00 -0.04 7.32 7.28 2khcA9 GLY 487 H -0.68 0.08 0.20 -0.55 8.43 7.49 2khcA9 GLY 487 HA2 -0.17 0.01 0.27 -0.51 4.01 3.61 2khcA9 GLY 487 HA3 0.02 0.23 0.90 -0.51 4.01 4.64 2khcA9 SER 488 H -0.24 0.01 0.14 -0.55 8.46 7.82 2khcA9 SER 488 HA -0.06 0.18 0.93 -0.75 4.49 4.79 2khcA9 SER 488 HB2 -0.07 0.06 -0.04 -0.04 3.95 3.86 2khcA9 SER 488 HB3 -0.08 -0.02 0.08 -0.04 3.93 3.86 2khcA9 ALA 489 H -0.05 0.21 0.13 -0.55 8.40 8.15 2khcA9 ALA 489 HA -0.06 0.15 0.91 -0.75 4.34 4.57 2khcA9 ALA 489 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.35 2khcA9 SER 490 H -0.04 0.14 0.15 -0.55 8.46 8.17 2khcA9 SER 490 HA -0.02 0.12 0.77 -0.75 4.49 4.60 2khcA9 SER 490 HB2 -0.03 -0.00 0.04 -0.04 3.95 3.92 2khcA9 SER 490 HB3 -0.02 0.00 0.04 -0.04 3.93 3.91 2khcA9 ALA 491 H -0.01 0.11 0.16 -0.55 8.40 8.11 2khcA9 ALA 491 HA -0.01 0.09 0.55 -0.75 4.34 4.21 2khcA9 ALA 491 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2khcA9 LEU 492 H -0.01 0.16 0.16 -0.55 8.37 8.14 2khcA9 LEU 492 HA -0.01 0.17 0.91 -0.75 4.35 4.67 2khcA9 LEU 492 HB2 -0.01 0.03 -0.06 -0.04 1.64 1.56 2khcA9 LEU 492 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.61 2khcA9 LEU 492 HG -0.01 -0.03 0.18 -0.04 1.64 1.74 2khcA9 LEU 492 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 2khcA9 LEU 492 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 2khcA9 SER 493 H -0.01 0.20 0.09 -0.55 8.46 8.20 2khcA9 SER 493 HA -0.00 0.12 0.84 -0.75 4.49 4.69 2khcA9 SER 493 HB2 -0.00 0.06 -0.01 -0.04 3.95 3.96 2khcA9 SER 493 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 2khcA9 THR 494 H -0.00 0.15 0.14 -0.55 8.28 8.02 2khcA9 THR 494 HA -0.00 0.03 0.47 -0.75 4.39 4.14 2khcA9 THR 494 HB -0.00 0.03 -0.02 -0.04 4.32 4.29 2khcA9 THR 494 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2khcA9 SER 495 H -0.00 0.15 0.22 -0.55 8.46 8.29 2khcA9 SER 495 HA -0.00 0.22 0.89 -0.75 4.49 4.84 2khcA9 SER 495 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.86 2khcA9 SER 495 HB3 -0.00 0.05 0.03 -0.04 3.93 3.97 2khcA9 PRO 496 HA -0.00 0.01 0.46 -0.51 4.44 4.40 2khcA9 PRO 496 HB2 -0.00 0.03 -0.05 -0.04 2.28 2.22 2khcA9 PRO 496 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2khcA9 PRO 496 HG2 -0.00 0.04 0.13 -0.04 2.03 2.16 2khcA9 PRO 496 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2khcA9 PRO 496 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 2khcA9 PRO 496 HD3 -0.00 0.15 0.16 -0.04 3.65 3.93 2khcA9 LEU 497 H -0.00 0.13 0.28 -0.55 8.37 8.23 2khcA9 LEU 497 HA -0.00 0.18 0.73 -0.75 4.35 4.50 2khcA9 LEU 497 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.64 2khcA9 LEU 497 HB3 -0.00 0.04 0.07 -0.04 1.64 1.70 2khcA9 LEU 497 HG -0.00 -0.09 0.17 -0.04 1.64 1.68 2khcA9 LEU 497 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 2khcA9 LEU 497 HD23 -0.00 0.05 0.14 -0.04 0.89 1.03 2khcA9 ALA 498 H -0.00 0.10 0.14 -0.55 8.40 8.10 2khcA9 ALA 498 HA -0.00 0.15 0.58 -0.75 4.34 4.32 2khcA9 ALA 498 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.34 2khcA9 SER 499 H -0.00 0.25 0.06 -0.55 8.46 8.23 2khcA9 SER 499 HA -0.00 0.11 0.74 -0.75 4.49 4.58 2khcA9 SER 499 HB2 -0.00 -0.01 -0.03 -0.04 3.95 3.87 2khcA9 SER 499 HB3 -0.00 0.01 -0.07 -0.04 3.93 3.83 2khcA9 VAL 500 H -0.00 0.23 0.11 -0.55 8.24 8.03 2khcA9 VAL 500 HA -0.00 0.17 0.95 -0.75 4.13 4.49 2khcA9 VAL 500 HB -0.00 -0.01 -0.10 -0.04 2.12 1.97 2khcA9 VAL 500 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 2khcA9 VAL 500 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.93 2khcA9 ALA 501 H -0.00 0.14 0.13 -0.55 8.40 8.13 2khcA9 ALA 501 HA -0.00 0.14 0.73 -0.75 4.34 4.45 2khcA9 ALA 501 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 2khcA9 LEU 502 H 0.00 0.14 0.15 -0.55 8.37 8.12 2khcA9 LEU 502 HA 0.00 0.09 0.67 -0.75 4.35 4.36 2khcA9 LEU 502 HB2 0.00 -0.00 0.18 -0.04 1.64 1.78 2khcA9 LEU 502 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 2khcA9 LEU 502 HG 0.00 0.02 0.02 -0.04 1.64 1.63 2khcA9 LEU 502 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 2khcA9 LEU 502 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 2khcA9 SER 503 H 0.00 0.17 0.04 -0.55 8.46 8.13 2khcA9 SER 503 HA 0.00 0.16 0.62 -0.75 4.49 4.52 2khcA9 SER 503 HB2 0.00 -0.00 -0.35 -0.04 3.95 3.55 2khcA9 SER 503 HB3 0.00 -0.01 0.16 -0.04 3.93 4.04 2khcA9 ALA 504 H 0.00 0.14 0.02 -0.55 8.40 8.02 2khcA9 ALA 504 HA 0.00 0.19 0.90 -0.75 4.34 4.68 2khcA9 ALA 504 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 2khcA9 ALA 505 H 0.00 0.10 0.14 -0.55 8.40 8.10 2khcA9 ALA 505 HA 0.00 0.08 0.49 -0.75 4.34 4.16 2khcA9 ALA 505 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2khcA9 ALA 506 H 0.00 0.18 0.17 -0.55 8.40 8.20 2khcA9 ALA 506 HA 0.00 0.14 0.96 -0.75 4.34 4.68 2khcA9 ALA 506 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2khcA9 ALA 507 H 0.00 0.14 0.11 -0.55 8.40 8.11 2khcA9 ALA 507 HA 0.00 0.10 0.68 -0.75 4.34 4.37 2khcA9 ALA 507 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2khcA9 ALA 508 H 0.00 0.04 0.15 -0.55 8.40 8.05 2khcA9 ALA 508 HA 0.00 0.07 0.36 -0.75 4.34 4.02 2khcA9 ALA 508 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 2khcA9 ALA 509 H 0.01 0.22 0.20 -0.55 8.40 8.29 2khcA9 ALA 509 HA -0.00 0.05 0.51 -0.75 4.34 4.14 2khcA9 ALA 509 HB3 0.00 0.06 -0.09 -0.04 1.41 1.35 2khcA9 ALA 510 H -0.01 0.09 0.10 -0.55 8.40 8.04 2khcA9 ALA 510 HA -0.00 -0.07 0.46 -0.75 4.34 3.97 2khcA9 ALA 510 HB3 -0.00 -0.07 -0.05 -0.04 1.41 1.24 2khcA9 GLY 511 H 0.03 0.10 0.26 -0.55 8.43 8.27 2khcA9 GLY 511 HA2 0.03 0.05 0.39 -0.51 4.01 3.97 2khcA9 GLY 511 HA3 0.05 -0.20 0.27 -0.51 4.01 3.63 2khcA9 LYS 512 H 0.06 0.09 -0.37 -0.55 8.42 7.64 2khcA9 LYS 512 HA 0.05 0.17 0.70 -0.75 4.32 4.49 2khcA9 LYS 512 HB2 0.16 -0.10 -0.09 -0.04 1.87 1.79 2khcA9 LYS 512 HB3 0.08 0.09 -0.00 -0.04 1.79 1.92 2khcA9 LYS 512 HG2 0.07 0.26 -0.72 -0.04 1.46 1.04 2khcA9 LYS 512 HG3 0.13 -0.15 -0.29 -0.04 1.46 1.12 2khcA9 LYS 512 HD2 0.14 -0.03 -0.08 -0.04 1.69 1.68 2khcA9 LYS 512 HD3 0.15 0.06 -0.15 -0.04 1.68 1.70 2khcA9 LYS 512 HE2 0.05 0.09 -0.01 -0.04 2.99 3.09 2khcA9 LYS 512 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.97 2khcA9 GLN 513 H 0.03 0.20 0.07 -0.55 8.47 8.23 2khcA9 GLN 513 HA 0.04 0.17 1.26 -0.75 4.36 5.08 2khcA9 GLN 513 HB2 0.02 -0.09 -0.05 -0.04 2.15 1.99 2khcA9 GLN 513 HB3 0.02 0.02 0.17 -0.04 2.02 2.18 2khcA9 GLN 513 HG2 0.01 -0.02 -0.05 -0.04 2.40 2.30 2khcA9 GLN 513 HG3 0.02 0.14 -0.14 -0.04 2.39 2.37 2khcA9 GLN 513 HE21 -0.00 -0.00 0.05 -0.04 6.97 6.97 2khcA9 GLN 513 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 2khcA9 ILE 514 H 0.05 0.35 0.06 -0.55 8.25 8.15 2khcA9 ILE 514 HA 0.01 0.22 0.92 -0.75 4.18 4.58 2khcA9 ILE 514 HB 0.00 0.04 -0.01 -0.04 1.89 1.88 2khcA9 ILE 514 HG12 -0.01 0.03 0.03 -0.04 1.49 1.49 2khcA9 ILE 514 HG13 0.00 -0.13 0.15 -0.04 1.21 1.19 2khcA9 ILE 514 HG23 0.00 0.03 -0.18 -0.04 0.93 0.74 2khcA9 ILE 514 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 2khcA9 GLU 515 H 0.01 0.17 0.11 -0.55 8.60 8.34 2khcA9 GLU 515 HA 0.02 0.17 0.89 -0.75 4.29 4.62 2khcA9 GLU 515 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 2khcA9 GLU 515 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 2khcA9 GLU 515 HG2 0.01 0.03 -0.11 -0.04 2.34 2.23 2khcA9 GLU 515 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 2khcA9 GLY 516 H 0.04 0.26 0.11 -0.55 8.43 8.28 2khcA9 GLY 516 HA2 0.03 0.17 0.75 -0.51 4.01 4.46 2khcA9 GLY 516 HA3 0.06 0.10 0.25 -0.51 4.01 3.90 2khcA9 PRO 517 HA 0.04 0.05 0.60 -0.51 4.44 4.62 2khcA9 PRO 517 HB2 0.04 0.10 -0.02 -0.04 2.28 2.37 2khcA9 PRO 517 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 2khcA9 PRO 517 HG2 0.06 -0.01 -0.06 -0.04 2.03 1.99 2khcA9 PRO 517 HG3 0.04 0.04 0.01 -0.04 2.03 2.08 2khcA9 PRO 517 HD2 0.07 0.18 0.02 -0.04 3.68 3.91 2khcA9 PRO 517 HD3 0.04 0.15 0.17 -0.04 3.65 3.97 2khcA9 GLU 518 H 0.04 0.10 0.15 -0.55 8.60 8.35 2khcA9 GLU 518 HA 0.08 0.15 0.37 -0.75 4.29 4.14 2khcA9 GLU 518 HB2 0.03 -0.01 0.00 -0.04 2.09 2.08 2khcA9 GLU 518 HB3 0.04 -0.07 0.12 -0.04 1.99 2.03 2khcA9 GLU 518 HG2 0.04 0.07 0.03 -0.04 2.34 2.43 2khcA9 GLU 518 HG3 0.03 0.02 0.08 -0.04 2.34 2.42 2khcA9 GLY 519 H 0.07 0.10 0.23 -0.55 8.43 8.28 2khcA9 GLY 519 HA2 0.06 -0.28 0.41 -0.51 4.01 3.68 2khcA9 GLY 519 HA3 0.07 0.30 0.90 -0.51 4.01 4.76 2khcA9 CYS 520 H 0.13 0.25 0.15 -0.55 8.50 8.49 2khcA9 CYS 520 HA 0.19 0.11 0.83 -0.75 4.58 4.96 2khcA9 CYS 520 HB2 0.31 0.39 -0.15 -0.04 2.97 3.47 2khcA9 CYS 520 HB3 0.40 -0.04 -0.01 -0.04 2.97 3.28 2khcA9 ASN 521 H 0.08 0.05 0.10 -0.55 8.53 8.22 2khcA9 ASN 521 HA -0.21 0.03 1.18 -0.75 4.76 5.01 2khcA9 ASN 521 HB2 -0.02 -0.09 0.15 -0.04 2.88 2.88 2khcA9 ASN 521 HB3 0.01 -0.02 0.20 -0.04 2.79 2.94 2khcA9 ASN 521 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.90 2khcA9 ASN 521 HD22 0.03 0.03 -0.09 -0.04 7.74 7.66 2khcA9 LEU 522 H -0.41 0.58 0.45 -0.55 8.37 8.44 2khcA9 LEU 522 HA 0.07 0.22 0.99 -0.75 4.35 4.88 2khcA9 LEU 522 HB2 0.25 -0.04 -0.14 -0.04 1.64 1.67 2khcA9 LEU 522 HB3 -0.02 0.09 0.10 -0.04 1.64 1.77 2khcA9 LEU 522 HG 0.01 -0.10 -0.54 -0.04 1.64 0.97 2khcA9 LEU 522 HD13 0.13 0.03 -0.38 -0.04 0.93 0.66 2khcA9 LEU 522 HD23 0.17 0.02 -0.13 -0.04 0.89 0.91 2khcA9 PHE 523 H 0.16 0.66 0.28 -0.55 8.34 8.88 2khcA9 PHE 523 HA -0.00 0.12 1.09 -0.75 4.62 5.07 2khcA9 PHE 523 HB2 -0.04 -0.03 -0.02 -0.04 3.15 3.02 2khcA9 PHE 523 HB3 -0.09 0.03 0.17 -0.04 3.06 3.13 2khcA9 PHE 523 HD2 -0.15 -0.03 -0.15 -0.04 7.28 6.91 2khcA9 PHE 523 HE2 -0.72 -0.02 -0.12 -0.04 7.38 6.48 2khcA9 PHE 523 HZ -1.01 -0.01 -0.10 -0.04 7.32 6.16 2khcA9 ILE 524 H -0.27 0.52 0.36 -0.55 8.25 8.31 2khcA9 ILE 524 HA 0.05 0.46 1.28 -0.75 4.18 5.21 2khcA9 ILE 524 HB -0.07 -0.13 -0.11 -0.04 1.89 1.53 2khcA9 ILE 524 HG12 -0.16 -0.12 0.18 -0.04 1.49 1.35 2khcA9 ILE 524 HG13 -0.17 -0.07 -0.09 -0.04 1.21 0.84 2khcA9 ILE 524 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 2khcA9 ILE 524 HD13 -0.10 -0.05 -0.18 -0.04 0.88 0.51 2khcA9 TYR 525 H 0.04 0.37 0.23 -0.55 8.29 8.38 2khcA9 TYR 525 HA -0.08 0.03 1.07 -0.75 4.56 4.82 2khcA9 TYR 525 HB2 -0.03 0.03 -0.06 -0.04 3.06 2.97 2khcA9 TYR 525 HB3 -0.35 0.02 -0.32 -0.04 2.98 2.29 2khcA9 TYR 525 HD2 0.04 0.03 0.02 -0.04 7.15 7.19 2khcA9 TYR 525 HE2 0.05 0.01 0.04 -0.04 6.85 6.90 2khcA9 HIS 526 H -0.14 0.02 0.29 -0.55 8.41 8.03 2khcA9 HIS 526 HA -0.23 0.25 0.86 -0.75 4.63 4.76 2khcA9 HIS 526 HB2 -0.15 -0.37 0.06 -0.04 3.26 2.77 2khcA9 HIS 526 HB3 0.16 0.00 -0.12 -0.04 3.20 3.20 2khcA9 HIS 526 HD2 0.11 -0.02 -0.51 -0.04 6.97 6.51 2khcA9 HIS 526 HE1 -0.08 -0.04 0.11 -0.04 7.75 7.70 2khcA9 LEU 527 H -0.36 -0.21 0.17 -0.55 8.37 7.43 2khcA9 LEU 527 HA -0.44 0.08 0.29 -0.75 4.35 3.53 2khcA9 LEU 527 HB2 -0.61 0.17 -0.09 -0.04 1.64 1.06 2khcA9 LEU 527 HB3 -2.47 -0.02 0.00 -0.04 1.64 -0.89 2khcA9 LEU 527 HG -1.70 0.04 -0.20 -0.04 1.64 -0.26 2khcA9 LEU 527 HD13 -1.23 -0.02 -0.07 -0.04 0.93 -0.43 2khcA9 LEU 527 HD23 -0.40 -0.06 -0.35 -0.04 0.89 0.04 2khcA9 PRO 528 HA -0.01 0.31 0.46 -0.51 4.44 4.69 2khcA9 PRO 528 HB2 0.04 -0.04 0.05 -0.04 2.28 2.28 2khcA9 PRO 528 HB3 0.04 0.07 -0.01 -0.04 2.02 2.08 2khcA9 PRO 528 HG2 0.09 -0.07 -0.07 -0.04 2.03 1.94 2khcA9 PRO 528 HG3 0.17 0.09 -0.00 -0.04 2.03 2.25 2khcA9 PRO 528 HD2 -0.24 0.06 0.10 -0.04 3.68 3.55 2khcA9 PRO 528 HD3 0.19 0.17 0.14 -0.04 3.65 4.11 2khcA9 GLN 529 H 0.03 0.41 0.21 -0.55 8.47 8.57 2khcA9 GLN 529 HA 0.16 -0.00 0.40 -0.75 4.36 4.16 2khcA9 GLN 529 HB2 -0.11 0.01 0.08 -0.04 2.15 2.10 2khcA9 GLN 529 HB3 0.05 0.24 0.24 -0.04 2.02 2.51 2khcA9 GLN 529 HG2 -0.05 0.01 -0.25 -0.04 2.40 2.06 2khcA9 GLN 529 HG3 -0.04 0.13 0.06 -0.04 2.39 2.50 2khcA9 GLN 529 HE21 -0.00 0.05 -0.06 -0.04 6.97 6.92 2khcA9 GLN 529 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 2khcA9 GLU 530 H 0.02 -0.00 -0.63 -0.55 8.60 7.44 2khcA9 GLU 530 HA -0.03 0.15 0.52 -0.75 4.29 4.17 2khcA9 GLU 530 HB2 0.02 -0.04 0.00 -0.04 2.09 2.02 2khcA9 GLU 530 HB3 0.05 0.00 -0.06 -0.04 1.99 1.94 2khcA9 GLU 530 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2khcA9 GLU 530 HG3 -0.02 0.03 0.10 -0.04 2.34 2.41 2khcA9 PHE 531 H 0.09 0.57 -0.40 -0.55 8.34 8.04 2khcA9 PHE 531 HA -0.07 0.10 0.78 -0.75 4.62 4.68 2khcA9 PHE 531 HB2 -0.43 -0.05 -0.04 -0.04 3.15 2.59 2khcA9 PHE 531 HB3 -0.27 0.07 -0.09 -0.04 3.06 2.73 2khcA9 PHE 531 HD2 -0.36 -0.05 -0.42 -0.04 7.28 6.41 2khcA9 PHE 531 HE2 0.11 -0.03 -0.05 -0.04 7.38 7.36 2khcA9 PHE 531 HZ 0.04 0.04 -0.07 -0.04 7.32 7.29 2khcA9 THR 532 H -0.51 0.17 0.15 -0.55 8.28 7.54 2khcA9 THR 532 HA 0.06 0.21 0.77 -0.75 4.39 4.68 2khcA9 THR 532 HB -0.06 0.16 0.01 -0.04 4.32 4.39 2khcA9 THR 532 HG23 -0.20 0.02 0.05 -0.04 1.22 1.04 2khcA9 ASP 533 H 0.08 0.22 0.09 -0.55 8.40 8.24 2khcA9 ASP 533 HA 0.21 0.11 0.36 -0.75 4.63 4.55 2khcA9 ASP 533 HB2 0.08 0.01 -0.04 -0.04 2.71 2.71 2khcA9 ASP 533 HB3 0.10 0.25 -0.39 -0.04 2.70 2.63 2khcA9 THR 534 H 0.01 0.07 -0.29 -0.55 8.28 7.52 2khcA9 THR 534 HA 0.07 0.08 0.25 -0.75 4.39 4.04 2khcA9 THR 534 HB -0.03 -0.01 -0.02 -0.04 4.32 4.22 2khcA9 THR 534 HG23 0.02 0.03 -0.01 -0.04 1.22 1.23 2khcA9 ASP 535 H -0.14 0.27 -0.52 -0.55 8.40 7.46 2khcA9 ASP 535 HA -0.01 0.09 0.44 -0.75 4.63 4.39 2khcA9 ASP 535 HB2 -0.43 -0.04 0.09 -0.04 2.71 2.29 2khcA9 ASP 535 HB3 -0.68 0.07 0.10 -0.04 2.70 2.15 2khcA9 LEU 536 H 0.24 0.17 -0.12 -0.55 8.37 8.11 2khcA9 LEU 536 HA 0.24 0.12 0.39 -0.75 4.35 4.34 2khcA9 LEU 536 HB2 0.07 0.03 -0.07 -0.04 1.64 1.62 2khcA9 LEU 536 HB3 0.07 0.03 -0.01 -0.04 1.64 1.69 2khcA9 LEU 536 HG 0.59 -0.03 0.03 -0.04 1.64 2.19 2khcA9 LEU 536 HD13 0.17 0.04 -0.04 -0.04 0.93 1.06 2khcA9 LEU 536 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.65 2khcA9 ALA 537 H 0.17 0.39 -0.23 -0.55 8.40 8.18 2khcA9 ALA 537 HA 0.46 0.09 0.24 -0.75 4.34 4.37 2khcA9 ALA 537 HB3 0.34 0.00 -0.08 -0.04 1.41 1.63 2khcA9 SER 538 H 0.18 0.43 -0.22 -0.55 8.46 8.30 2khcA9 SER 538 HA 0.14 0.03 0.33 -0.75 4.49 4.23 2khcA9 SER 538 HB2 0.09 0.27 0.20 -0.04 3.95 4.47 2khcA9 SER 538 HB3 0.08 -0.00 -0.01 -0.04 3.93 3.97 2khcA9 THR 539 H 0.17 0.48 -0.14 -0.55 8.28 8.25 2khcA9 THR 539 HA 0.10 0.01 0.41 -0.75 4.39 4.16 2khcA9 THR 539 HB 0.19 0.13 0.14 -0.04 4.32 4.74 2khcA9 THR 539 HG23 0.14 0.00 -0.16 -0.04 1.22 1.16 2khcA9 PHE 540 H 0.35 0.27 -0.52 -0.55 8.34 7.90 2khcA9 PHE 540 HA -0.00 0.00 0.39 -0.75 4.62 4.25 2khcA9 PHE 540 HB2 0.03 0.69 0.18 -0.04 3.15 4.02 2khcA9 PHE 540 HB3 0.22 0.00 -0.11 -0.04 3.06 3.14 2khcA9 PHE 540 HD2 -0.89 0.02 -0.09 -0.04 7.28 6.28 2khcA9 PHE 540 HE2 -1.22 0.07 -0.15 -0.04 7.38 6.04 2khcA9 PHE 540 HZ -0.42 -0.11 -0.26 -0.04 7.32 6.49 2khcA9 LEU 541 H 0.24 0.33 -0.53 -0.55 8.37 7.86 2khcA9 LEU 541 HA 0.05 0.07 0.15 -0.75 4.35 3.86 2khcA9 LEU 541 HB2 0.08 0.31 0.12 -0.04 1.64 2.11 2khcA9 LEU 541 HB3 0.02 -0.07 -0.09 -0.04 1.64 1.46 2khcA9 LEU 541 HG -0.00 0.00 -0.04 -0.04 1.64 1.56 2khcA9 LEU 541 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 2khcA9 LEU 541 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.64 2khcA9 PRO 542 HA -0.03 -0.03 0.27 -0.51 4.44 4.14 2khcA9 PRO 542 HB2 -0.11 0.04 -0.06 -0.04 2.28 2.11 2khcA9 PRO 542 HB3 -0.06 -0.06 0.02 -0.04 2.02 1.89 2khcA9 PRO 542 HG2 -0.11 0.05 -0.01 -0.04 2.03 1.93 2khcA9 PRO 542 HG3 -0.04 -0.02 0.01 -0.04 2.03 1.93 2khcA9 PRO 542 HD2 -0.04 0.08 -0.60 -0.04 3.68 3.08 2khcA9 PRO 542 HD3 -0.00 0.11 -0.09 -0.04 3.65 3.62 2khcA9 PHE 543 H 0.08 0.64 -0.51 -0.55 8.34 7.99 2khcA9 PHE 543 HA -0.02 -0.24 0.22 -0.75 4.62 3.82 2khcA9 PHE 543 HB2 -0.01 -0.20 0.04 -0.04 3.15 2.94 2khcA9 PHE 543 HB3 -0.14 0.42 0.14 -0.04 3.06 3.43 2khcA9 PHE 543 HD2 0.34 -0.06 -0.42 -0.04 7.28 7.11 2khcA9 PHE 543 HE2 0.31 -0.06 0.13 -0.04 7.38 7.71 2khcA9 PHE 543 HZ 0.26 -0.23 -0.04 -0.04 7.32 7.26 2khcA9 GLY 544 H -0.02 0.51 0.52 -0.55 8.43 8.89 2khcA9 GLY 544 HA2 -0.13 0.02 0.22 -0.51 4.01 3.61 2khcA9 GLY 544 HA3 -0.05 -0.16 0.44 -0.51 4.01 3.73 2khcA9 ASN 545 H -0.03 0.09 0.18 -0.55 8.53 8.22 2khcA9 ASN 545 HA -0.07 -0.09 0.32 -0.75 4.76 4.17 2khcA9 ASN 545 HB2 0.07 0.25 0.18 -0.04 2.88 3.34 2khcA9 ASN 545 HB3 0.05 -0.10 -0.29 -0.04 2.79 2.40 2khcA9 ASN 545 HD21 0.04 0.07 0.19 -0.04 7.03 7.28 2khcA9 ASN 545 HD22 0.02 -0.00 0.17 -0.04 7.74 7.89 2khcA9 VAL 546 H -0.06 0.02 0.12 -0.55 8.24 7.77 2khcA9 VAL 546 HA 0.47 0.21 0.96 -0.75 4.13 5.03 2khcA9 VAL 546 HB 0.39 -0.10 -0.08 -0.04 2.12 2.29 2khcA9 VAL 546 HG13 -0.83 0.12 -0.16 -0.04 0.97 0.06 2khcA9 VAL 546 HG23 0.02 -0.06 -0.04 -0.04 0.95 0.83 2khcA9 ILE 547 H 0.36 0.53 0.15 -0.55 8.25 8.74 2khcA9 ILE 547 HA 0.08 0.33 1.24 -0.75 4.18 5.08 2khcA9 ILE 547 HB 0.04 -0.04 0.27 -0.04 1.89 2.13 2khcA9 ILE 547 HG12 0.05 -0.03 -0.04 -0.04 1.49 1.43 2khcA9 ILE 547 HG13 0.07 0.04 -0.15 -0.04 1.21 1.13 2khcA9 ILE 547 HG23 0.01 -0.02 0.03 -0.04 0.93 0.91 2khcA9 ILE 547 HD13 0.16 0.07 -0.32 -0.04 0.88 0.75 2khcA9 SER 548 H 0.09 0.75 0.19 -0.55 8.46 8.95 2khcA9 SER 548 HA 0.01 0.18 1.16 -0.75 4.49 5.09 2khcA9 SER 548 HB2 0.08 -0.08 -0.14 -0.04 3.95 3.77 2khcA9 SER 548 HB3 0.12 0.08 -0.04 -0.04 3.93 4.05 2khcA9 ALA 549 H 0.03 0.65 0.45 -0.55 8.40 8.99 2khcA9 ALA 549 HA 0.00 0.03 0.94 -0.75 4.34 4.56 2khcA9 ALA 549 HB3 -0.21 0.02 0.03 -0.04 1.41 1.21 2khcA9 LYS 550 H 0.05 0.24 0.26 -0.55 8.42 8.42 2khcA9 LYS 550 HA 0.08 0.02 1.10 -0.75 4.32 4.76 2khcA9 LYS 550 HB2 0.07 0.22 0.08 -0.04 1.87 2.20 2khcA9 LYS 550 HB3 0.10 -0.30 -0.03 -0.04 1.79 1.52 2khcA9 LYS 550 HG2 0.10 -0.03 0.17 -0.04 1.46 1.65 2khcA9 LYS 550 HG3 0.23 0.13 -0.11 -0.04 1.46 1.67 2khcA9 LYS 550 HD2 0.10 -0.39 0.15 -0.04 1.69 1.50 2khcA9 LYS 550 HD3 0.10 0.01 0.07 -0.04 1.68 1.82 2khcA9 LYS 550 HE2 0.32 0.12 -0.03 -0.04 2.99 3.35 2khcA9 LYS 550 HE3 0.08 -0.01 -0.07 -0.04 2.99 2.96 2khcA9 VAL 551 H -0.49 0.35 0.33 -0.55 8.24 7.89 2khcA9 VAL 551 HA -0.46 0.12 0.97 -0.75 4.13 4.01 2khcA9 VAL 551 HB -0.34 -0.01 -0.02 -0.04 2.12 1.71 2khcA9 VAL 551 HG13 -3.35 -0.09 -0.06 -0.04 0.97 -2.57 2khcA9 VAL 551 HG23 -0.44 -0.01 -0.12 -0.04 0.95 0.33 2khcA9 PHE 552 H -1.08 0.16 0.14 -0.55 8.34 7.01 2khcA9 PHE 552 HA -0.11 0.13 0.79 -0.75 4.62 4.67 2khcA9 PHE 552 HB2 -0.04 -0.00 0.09 -0.04 3.15 3.16 2khcA9 PHE 552 HB3 -0.05 0.12 0.08 -0.04 3.06 3.17 2khcA9 PHE 552 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.15 2khcA9 PHE 552 HE2 -0.01 -0.02 0.02 -0.04 7.38 7.33 2khcA9 PHE 552 HZ -0.01 -0.01 0.03 -0.04 7.32 7.29 2khcA9 ILE 553 H 0.09 0.21 0.20 -0.55 8.25 8.20 2khcA9 ILE 553 HA 0.10 0.22 0.85 -0.75 4.18 4.60 2khcA9 ILE 553 HB 0.04 0.14 -0.08 -0.04 1.89 1.95 2khcA9 ILE 553 HG12 0.03 0.02 -0.15 -0.04 1.49 1.34 2khcA9 ILE 553 HG13 -0.02 -0.12 -0.73 -0.04 1.21 0.30 2khcA9 ILE 553 HG23 0.04 0.02 -0.03 -0.04 0.93 0.92 2khcA9 ILE 553 HD13 0.04 0.06 -0.07 -0.04 0.88 0.87 2khcA9 ASP 554 H 0.05 0.32 -0.00 -0.55 8.40 8.22 2khcA9 ASP 554 HA 0.03 -0.23 0.69 -0.75 4.63 4.37 2khcA9 ASP 554 HB2 0.02 -0.36 -1.04 -0.04 2.71 1.29 2khcA9 ASP 554 HB3 0.04 0.34 -0.61 -0.04 2.70 2.43 2khcA9 LYS 555 H 0.02 0.07 -0.69 -0.55 8.42 7.27 2khcA9 LYS 555 HA 0.02 0.10 0.30 -0.75 4.32 3.98 2khcA9 LYS 555 HB2 0.01 0.07 -0.00 -0.04 1.87 1.91 2khcA9 LYS 555 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 2khcA9 LYS 555 HG2 0.01 0.42 0.10 -0.04 1.46 1.95 2khcA9 LYS 555 HG3 0.01 -0.40 0.01 -0.04 1.46 1.05 2khcA9 LYS 555 HD2 0.01 -0.17 0.09 -0.04 1.69 1.58 2khcA9 LYS 555 HD3 0.01 0.08 0.03 -0.04 1.68 1.76 2khcA9 LYS 555 HE2 0.01 0.07 0.10 -0.04 2.99 3.13 2khcA9 LYS 555 HE3 0.01 -0.03 0.11 -0.04 2.99 3.03 2khcA9 GLN 556 H 0.01 -0.12 -0.11 -0.55 8.47 7.71 2khcA9 GLN 556 HA 0.01 0.31 0.91 -0.75 4.36 4.84 2khcA9 GLN 556 HB2 0.01 0.08 0.02 -0.04 2.15 2.22 2khcA9 GLN 556 HB3 0.01 0.07 0.04 -0.04 2.02 2.09 2khcA9 GLN 556 HG2 0.01 -0.20 0.20 -0.04 2.40 2.37 2khcA9 GLN 556 HG3 0.01 0.03 0.11 -0.04 2.39 2.50 2khcA9 GLN 556 HE21 0.01 -0.07 0.07 -0.04 6.97 6.93 2khcA9 GLN 556 HE22 0.01 0.07 0.04 -0.04 7.69 7.76 2khcA9 THR 557 H 0.01 -0.22 0.13 -0.55 8.28 7.65 2khcA9 THR 557 HA 0.02 0.32 0.85 -0.75 4.39 4.83 2khcA9 THR 557 HB 0.01 -0.02 -0.08 -0.04 4.32 4.19 2khcA9 THR 557 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 2khcA9 SER 558 H 0.01 -0.22 0.13 -0.55 8.46 7.84 2khcA9 SER 558 HA -0.00 0.31 0.86 -0.75 4.49 4.90 2khcA9 SER 558 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 2khcA9 SER 558 HB3 0.00 -0.03 0.13 -0.04 3.93 3.98 2khcA9 LEU 559 H 0.01 0.03 0.15 -0.55 8.37 8.01 2khcA9 LEU 559 HA 0.02 0.38 0.94 -0.75 4.35 4.93 2khcA9 LEU 559 HB2 0.01 0.01 0.01 -0.04 1.64 1.63 2khcA9 LEU 559 HB3 -0.01 0.16 0.02 -0.04 1.64 1.77 2khcA9 LEU 559 HG 0.00 -0.16 0.10 -0.04 1.64 1.54 2khcA9 LEU 559 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2khcA9 LEU 559 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 2khcA9 SER 560 H 0.03 0.81 0.22 -0.55 8.46 8.97 2khcA9 SER 560 HA 0.02 0.19 0.94 -0.75 4.49 4.88 2khcA9 SER 560 HB2 0.02 0.06 -0.02 -0.04 3.95 3.97 2khcA9 SER 560 HB3 0.02 -0.04 -0.06 -0.04 3.93 3.81 2khcA9 LYS 561 H 0.01 0.06 0.09 -0.55 8.42 8.03 2khcA9 LYS 561 HA -0.01 0.02 0.26 -0.75 4.32 3.83 2khcA9 LYS 561 HB2 -0.08 0.17 0.06 -0.04 1.87 1.98 2khcA9 LYS 561 HB3 -0.05 -0.02 0.11 -0.04 1.79 1.79 2khcA9 LYS 561 HG2 0.02 -0.14 -0.04 -0.04 1.46 1.25 2khcA9 LYS 561 HG3 0.03 0.06 -0.16 -0.04 1.46 1.35 2khcA9 LYS 561 HD2 -0.03 0.02 0.04 -0.04 1.69 1.69 2khcA9 LYS 561 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 2khcA9 LYS 561 HE2 0.05 0.04 -0.04 -0.04 2.99 3.00 2khcA9 LYS 561 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2khcA9 CYS 562 H -0.07 0.18 -0.29 -0.55 8.50 7.77 2khcA9 CYS 562 HA 0.02 -0.06 0.35 -0.75 4.58 4.14 2khcA9 CYS 562 HB2 -0.03 -0.16 0.30 -0.04 2.97 3.04 2khcA9 CYS 562 HB3 -0.01 -0.22 -0.37 -0.04 2.97 2.32 2khcA9 PHE 563 H -0.20 0.47 0.29 -0.55 8.34 8.35 2khcA9 PHE 563 HA -0.31 -0.14 1.11 -0.75 4.62 4.52 2khcA9 PHE 563 HB2 -0.33 0.15 0.48 -0.04 3.15 3.40 2khcA9 PHE 563 HB3 -0.15 -0.06 -0.11 -0.04 3.06 2.69 2khcA9 PHE 563 HD2 -0.58 0.22 0.02 -0.04 7.28 6.90 2khcA9 PHE 563 HE2 -0.72 -0.03 -0.20 -0.04 7.38 6.39 2khcA9 PHE 563 HZ -0.48 -0.03 -0.12 -0.04 7.32 6.65 2khcA9 GLY 564 H -0.16 0.35 0.30 -0.55 8.43 8.37 2khcA9 GLY 564 HA2 -0.53 -0.03 1.09 -0.51 4.01 4.02 2khcA9 GLY 564 HA3 -0.22 0.01 0.29 -0.51 4.01 3.57 2khcA9 PHE 565 H 0.05 0.38 0.31 -0.55 8.34 8.53 2khcA9 PHE 565 HA -0.02 0.19 1.13 -0.75 4.62 5.17 2khcA9 PHE 565 HB2 -0.06 -0.08 0.06 -0.04 3.15 3.03 2khcA9 PHE 565 HB3 0.03 0.05 0.03 -0.04 3.06 3.14 2khcA9 PHE 565 HD2 0.05 0.02 -0.32 -0.04 7.28 6.99 2khcA9 PHE 565 HE2 -0.00 0.08 -0.45 -0.04 7.38 6.97 2khcA9 PHE 565 HZ -0.16 0.03 -0.10 -0.04 7.32 7.05 2khcA9 VAL 566 H -0.14 0.58 0.27 -0.55 8.24 8.40 2khcA9 VAL 566 HA -0.22 0.11 1.14 -0.75 4.13 4.40 2khcA9 VAL 566 HB -1.25 0.03 0.00 -0.04 2.12 0.86 2khcA9 VAL 566 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.71 2khcA9 VAL 566 HG23 -0.12 -0.04 -0.24 -0.04 0.95 0.51 2khcA9 SER 567 H -0.25 0.50 0.24 -0.55 8.46 8.40 2khcA9 SER 567 HA -0.39 -0.03 0.96 -0.75 4.49 4.28 2khcA9 SER 567 HB2 -0.09 0.08 0.19 -0.04 3.95 4.09 2khcA9 SER 567 HB3 -0.03 -0.02 0.12 -0.04 3.93 3.96 2khcA9 PHE 568 H -0.37 0.22 0.16 -0.55 8.34 7.80 2khcA9 PHE 568 HA 0.54 0.28 0.82 -0.75 4.62 5.51 2khcA9 PHE 568 HB2 0.16 0.12 0.16 -0.04 3.15 3.54 2khcA9 PHE 568 HB3 0.48 0.02 -0.06 -0.04 3.06 3.46 2khcA9 PHE 568 HD2 -1.37 0.15 -0.11 -0.04 7.28 5.90 2khcA9 PHE 568 HE2 -0.79 -0.07 -0.18 -0.04 7.38 6.30 2khcA9 PHE 568 HZ -1.34 -0.05 -0.13 -0.04 7.32 5.75 2khcA9 ASP 569 H 0.49 0.70 -0.04 -0.55 8.40 9.00 2khcA9 ASP 569 HA 0.18 0.22 0.84 -0.75 4.63 5.12 2khcA9 ASP 569 HB2 0.14 -0.03 -0.09 -0.04 2.71 2.69 2khcA9 ASP 569 HB3 0.10 -0.08 -0.27 -0.04 2.70 2.40 2khcA9 ASN 570 H 0.19 0.28 -0.04 -0.55 8.53 8.41 2khcA9 ASN 570 HA 0.08 0.11 0.59 -0.75 4.76 4.78 2khcA9 ASN 570 HB2 0.07 0.04 -0.04 -0.04 2.88 2.90 2khcA9 ASN 570 HB3 0.22 -0.04 -0.33 -0.04 2.79 2.60 2khcA9 ASN 570 HD21 0.01 0.01 0.26 -0.04 7.03 7.26 2khcA9 ASN 570 HD22 0.01 0.00 0.09 -0.04 7.74 7.80 2khcA9 PRO 571 HA 0.04 0.11 0.34 -0.51 4.44 4.43 2khcA9 PRO 571 HB2 0.02 -0.10 0.06 -0.04 2.28 2.23 2khcA9 PRO 571 HB3 0.02 0.05 0.19 -0.04 2.02 2.25 2khcA9 PRO 571 HG2 0.02 0.10 0.12 -0.04 2.03 2.22 2khcA9 PRO 571 HG3 0.02 0.09 0.13 -0.04 2.03 2.23 2khcA9 PRO 571 HD2 0.03 0.15 0.24 -0.04 3.68 4.05 2khcA9 PRO 571 HD3 0.04 0.18 0.22 -0.04 3.65 4.05 2khcA9 ASP 572 H 0.03 0.20 0.17 -0.55 8.40 8.25 2khcA9 ASP 572 HA 0.05 0.08 0.37 -0.75 4.63 4.37 2khcA9 ASP 572 HB2 0.02 0.03 0.16 -0.04 2.71 2.89 2khcA9 ASP 572 HB3 0.02 0.04 0.04 -0.04 2.70 2.75 2khcA9 SER 573 H 0.02 0.01 -0.70 -0.55 8.46 7.24 2khcA9 SER 573 HA -0.02 0.06 0.27 -0.75 4.49 4.06 2khcA9 SER 573 HB2 -0.02 0.10 -0.10 -0.04 3.95 3.88 2khcA9 SER 573 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 2khcA9 ALA 574 H 0.05 0.58 -0.40 -0.55 8.40 8.08 2khcA9 ALA 574 HA -0.03 0.10 0.31 -0.75 4.34 3.97 2khcA9 ALA 574 HB3 0.25 0.06 -0.09 -0.04 1.41 1.59 2khcA9 GLN 575 H 0.07 0.23 -0.20 -0.55 8.47 8.02 2khcA9 GLN 575 HA 0.13 0.00 0.34 -0.75 4.36 4.07 2khcA9 GLN 575 HB2 0.06 0.00 0.21 -0.04 2.15 2.38 2khcA9 GLN 575 HB3 0.05 -0.00 -0.01 -0.04 2.02 2.01 2khcA9 GLN 575 HG2 0.08 -0.07 0.03 -0.04 2.40 2.40 2khcA9 GLN 575 HG3 0.12 -0.01 0.12 -0.04 2.39 2.58 2khcA9 GLN 575 HE21 0.04 0.02 0.03 -0.04 6.97 7.03 2khcA9 GLN 575 HE22 0.04 -0.03 0.04 -0.04 7.69 7.70 2khcA9 VAL 576 H -0.02 0.52 -0.45 -0.55 8.24 7.75 2khcA9 VAL 576 HA -0.02 -0.05 0.38 -0.75 4.13 3.69 2khcA9 VAL 576 HB -0.04 0.01 0.11 -0.04 2.12 2.17 2khcA9 VAL 576 HG13 -0.09 0.02 -0.12 -0.04 0.97 0.73 2khcA9 VAL 576 HG23 -0.02 -0.03 0.00 -0.04 0.95 0.86 2khcA9 ALA 577 H -0.23 0.41 -0.19 -0.55 8.40 7.84 2khcA9 ALA 577 HA -0.36 0.01 0.36 -0.75 4.34 3.60 2khcA9 ALA 577 HB3 -1.36 -0.00 0.09 -0.04 1.41 0.10 2khcA9 ILE 578 H -0.09 0.33 -0.40 -0.55 8.25 7.54 2khcA9 ILE 578 HA 0.46 0.12 0.46 -0.75 4.18 4.47 2khcA9 ILE 578 HB 0.19 -0.02 0.03 -0.04 1.89 2.05 2khcA9 ILE 578 HG12 0.58 -0.00 -0.11 -0.04 1.49 1.92 2khcA9 ILE 578 HG13 0.18 0.32 0.02 -0.04 1.21 1.69 2khcA9 ILE 578 HG23 0.33 -0.04 -0.18 -0.04 0.93 1.00 2khcA9 ILE 578 HD13 0.35 -0.05 -0.22 -0.04 0.88 0.92 2khcA9 LYS 579 H 0.05 0.48 0.08 -0.55 8.42 8.47 2khcA9 LYS 579 HA 0.06 0.08 0.51 -0.75 4.32 4.22 2khcA9 LYS 579 HB2 0.02 0.02 -0.07 -0.04 1.87 1.81 2khcA9 LYS 579 HB3 0.04 -0.04 0.08 -0.04 1.79 1.82 2khcA9 LYS 579 HG2 0.04 -0.09 -0.01 -0.04 1.46 1.36 2khcA9 LYS 579 HG3 0.06 0.04 0.13 -0.04 1.46 1.65 2khcA9 LYS 579 HD2 0.00 0.11 0.18 -0.04 1.69 1.94 2khcA9 LYS 579 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 2khcA9 LYS 579 HE2 0.04 -0.06 -0.31 -0.04 2.99 2.62 2khcA9 LYS 579 HE3 0.01 -0.05 -0.49 -0.04 2.99 2.42 2khcA9 ALA 580 H -0.01 0.37 -0.12 -0.55 8.40 8.09 2khcA9 ALA 580 HA -0.00 0.02 0.48 -0.75 4.34 4.08 2khcA9 ALA 580 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.38 2khcA9 MET 581 H 0.02 0.22 -0.60 -0.55 8.47 7.56 2khcA9 MET 581 HA 0.02 0.06 0.99 -0.75 4.52 4.84 2khcA9 MET 581 HB2 -0.01 -0.06 -0.07 -0.04 2.15 1.97 2khcA9 MET 581 HB3 -0.02 0.33 0.06 -0.04 2.03 2.36 2khcA9 MET 581 HG2 0.15 -0.05 -0.63 -0.04 2.63 2.06 2khcA9 MET 581 HG3 0.07 -0.06 0.01 -0.04 2.56 2.54 2khcA9 MET 581 HE3 0.35 -0.04 -0.13 -0.04 2.10 2.25 2khcA9 ASN 582 H 0.03 0.10 0.16 -0.55 8.53 8.28 2khcA9 ASN 582 HA 0.04 0.11 0.63 -0.75 4.76 4.79 2khcA9 ASN 582 HB2 -0.00 0.00 0.11 -0.04 2.88 2.95 2khcA9 ASN 582 HB3 -0.03 -0.13 0.16 -0.04 2.79 2.75 2khcA9 ASN 582 HD21 -0.10 0.06 0.03 -0.04 7.03 6.98 2khcA9 ASN 582 HD22 -0.06 -0.05 0.02 -0.04 7.74 7.62 2khcA9 GLY 583 H 0.04 0.06 0.08 -0.55 8.43 8.06 2khcA9 GLY 583 HA2 0.15 0.36 0.96 -0.51 4.01 4.98 2khcA9 GLY 583 HA3 0.11 0.01 0.24 -0.51 4.01 3.85 2khcA9 PHE 584 H 0.09 0.00 0.07 -0.55 8.34 7.95 2khcA9 PHE 584 HA 0.11 0.28 1.08 -0.75 4.62 5.34 2khcA9 PHE 584 HB2 -0.24 -0.06 -0.15 -0.04 3.15 2.66 2khcA9 PHE 584 HB3 -0.03 -0.07 0.02 -0.04 3.06 2.94 2khcA9 PHE 584 HD2 0.22 0.03 -0.17 -0.04 7.28 7.31 2khcA9 PHE 584 HE2 0.19 0.04 -0.11 -0.04 7.38 7.46 2khcA9 PHE 584 HZ 0.14 0.00 -0.10 -0.04 7.32 7.32 2khcA9 GLN 585 H 0.07 0.21 0.03 -0.55 8.47 8.23 2khcA9 GLN 585 HA -0.17 0.21 0.83 -0.75 4.36 4.48 2khcA9 GLN 585 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 2khcA9 GLN 585 HB3 -0.06 0.01 -0.04 -0.04 2.02 1.89 2khcA9 GLN 585 HG2 -0.04 0.03 -0.06 -0.04 2.40 2.29 2khcA9 GLN 585 HG3 -0.04 -0.02 -0.12 -0.04 2.39 2.17 2khcA9 GLN 585 HE21 0.05 -0.08 -0.19 -0.04 6.97 6.71 2khcA9 GLN 585 HE22 0.04 0.05 -0.07 -0.04 7.69 7.67 2khcA9 VAL 586 H -0.28 0.49 0.23 -0.55 8.24 8.13 2khcA9 VAL 586 HA -0.20 0.20 0.81 -0.75 4.13 4.19 2khcA9 VAL 586 HB -0.21 -0.02 -0.17 -0.04 2.12 1.68 2khcA9 VAL 586 HG13 -0.05 -0.03 -0.01 -0.04 0.97 0.84 2khcA9 VAL 586 HG23 -0.90 0.05 -0.30 -0.04 0.95 -0.24 2khcA9 GLY 587 H -0.06 0.16 0.08 -0.55 8.43 8.06 2khcA9 GLY 587 HA2 -0.04 0.07 0.28 -0.51 4.01 3.81 2khcA9 GLY 587 HA3 -0.03 0.03 0.37 -0.51 4.01 3.87 2khcA9 THR 588 H -0.04 -0.03 -0.68 -0.55 8.28 6.97 2khcA9 THR 588 HA -0.03 0.19 0.72 -0.75 4.39 4.52 2khcA9 THR 588 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 2khcA9 THR 588 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 2khcA9 LYS 589 H -0.06 0.41 -0.03 -0.55 8.42 8.18 2khcA9 LYS 589 HA 0.23 0.09 0.53 -0.75 4.32 4.41 2khcA9 LYS 589 HB2 -0.21 -0.11 -0.06 -0.04 1.87 1.45 2khcA9 LYS 589 HB3 0.26 0.05 -0.08 -0.04 1.79 1.98 2khcA9 LYS 589 HG2 0.03 0.14 0.06 -0.04 1.46 1.65 2khcA9 LYS 589 HG3 -0.02 -0.24 -0.85 -0.04 1.46 0.31 2khcA9 LYS 589 HD2 0.02 -0.07 -0.11 -0.04 1.69 1.49 2khcA9 LYS 589 HD3 0.06 -0.04 -0.14 -0.04 1.68 1.53 2khcA9 LYS 589 HE2 0.18 -0.04 -0.04 -0.04 2.99 3.06 2khcA9 LYS 589 HE3 0.02 0.08 -0.01 -0.04 2.99 3.04 2khcA9 ARG 590 H -0.19 0.21 0.14 -0.55 8.46 8.07 2khcA9 ARG 590 HA -0.20 0.57 1.30 -0.75 4.34 5.26 2khcA9 ARG 590 HB2 -0.14 -0.04 -0.01 -0.04 1.90 1.67 2khcA9 ARG 590 HB3 -0.24 0.01 0.07 -0.04 1.80 1.59 2khcA9 ARG 590 HG2 -0.12 -0.09 0.11 -0.04 1.67 1.53 2khcA9 ARG 590 HG3 -0.09 0.02 0.03 -0.04 1.67 1.59 2khcA9 ARG 590 HD2 -0.10 0.01 -0.03 -0.04 3.22 3.05 2khcA9 ARG 590 HD3 -0.06 -0.00 0.01 -0.04 3.22 3.13 2khcA9 LEU 591 H -0.12 0.16 0.25 -0.55 8.37 8.12 2khcA9 LEU 591 HA -0.19 0.16 0.56 -0.75 4.35 4.12 2khcA9 LEU 591 HB2 0.15 0.02 0.05 -0.04 1.64 1.81 2khcA9 LEU 591 HB3 0.04 -0.41 0.22 -0.04 1.64 1.45 2khcA9 LEU 591 HG -0.07 0.15 -0.50 -0.04 1.64 1.18 2khcA9 LEU 591 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.59 2khcA9 LEU 591 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.67 2khcA9 LYS 592 H -0.24 0.21 -0.03 -0.55 8.42 7.80 2khcA9 LYS 592 HA -0.07 0.19 0.72 -0.75 4.32 4.40 2khcA9 LYS 592 HB2 -0.46 0.10 0.23 -0.04 1.87 1.70 2khcA9 LYS 592 HB3 0.19 0.00 0.09 -0.04 1.79 2.03 2khcA9 LYS 592 HG2 0.14 0.01 0.01 -0.04 1.46 1.57 2khcA9 LYS 592 HG3 -0.02 0.04 0.02 -0.04 1.46 1.45 2khcA9 LYS 592 HD2 0.12 0.00 0.06 -0.04 1.69 1.82 2khcA9 LYS 592 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 2khcA9 LYS 592 HE2 -0.23 0.02 -0.04 -0.04 2.99 2.70 2khcA9 LYS 592 HE3 -0.40 0.06 0.15 -0.04 2.99 2.77 2khcA9 VAL 593 H 0.01 0.29 0.18 -0.55 8.24 8.17 2khcA9 VAL 593 HA 0.06 0.02 0.71 -0.75 4.13 4.17 2khcA9 VAL 593 HB 0.06 -0.21 0.14 -0.04 2.12 2.07 2khcA9 VAL 593 HG13 0.06 -0.01 0.01 -0.04 0.97 0.99 2khcA9 VAL 593 HG23 0.14 0.09 -0.05 -0.04 0.95 1.09 2khcA9 GLN 594 H 0.13 0.43 0.21 -0.55 8.47 8.69 2khcA9 GLN 594 HA 0.08 0.13 0.87 -0.75 4.36 4.69 2khcA9 GLN 594 HB2 0.19 0.25 0.35 -0.04 2.15 2.90 2khcA9 GLN 594 HB3 0.06 -0.03 0.08 -0.04 2.02 2.09 2khcA9 GLN 594 HG2 0.14 -0.06 -0.32 -0.04 2.40 2.12 2khcA9 GLN 594 HG3 0.23 0.02 0.02 -0.04 2.39 2.61 2khcA9 GLN 594 HE21 0.05 0.05 0.02 -0.04 6.97 7.05 2khcA9 GLN 594 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.64 2khcA9 LEU 595 H 0.08 0.23 0.07 -0.55 8.37 8.21 2khcA9 LEU 595 HA 0.13 0.09 0.58 -0.75 4.35 4.39 2khcA9 LEU 595 HB2 0.14 -0.01 -0.07 -0.04 1.64 1.66 2khcA9 LEU 595 HB3 0.11 0.13 -0.14 -0.04 1.64 1.70 2khcA9 LEU 595 HG 0.06 -0.04 -0.08 -0.04 1.64 1.54 2khcA9 LEU 595 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 2khcA9 LEU 595 HD23 0.06 0.02 -0.00 -0.04 0.89 0.92 2khcA9 LYS 596 H 0.10 0.44 0.15 -0.55 8.42 8.55 2khcA9 LYS 596 HA 0.04 0.04 0.68 -0.75 4.32 4.32 2khcA9 LYS 596 HB2 0.02 -0.13 0.01 -0.04 1.87 1.73 2khcA9 LYS 596 HB3 0.02 0.13 -0.16 -0.04 1.79 1.74 2khcA9 LYS 596 HG2 0.05 0.16 0.08 -0.04 1.46 1.70 2khcA9 LYS 596 HG3 0.03 -0.16 0.14 -0.04 1.46 1.43 2khcA9 LYS 596 HD2 -0.01 0.05 -0.08 -0.04 1.69 1.61 2khcA9 LYS 596 HD3 0.02 -0.03 -0.12 -0.04 1.68 1.52 2khcA9 LYS 596 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2khcA9 LYS 596 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 2khcA9 LYS 597 H 0.04 0.26 0.04 -0.55 8.42 8.21 2khcA9 LYS 597 HA 0.07 0.27 0.59 -0.75 4.32 4.50 2khcA9 LYS 597 HB2 0.04 -0.06 0.14 -0.04 1.87 1.95 2khcA9 LYS 597 HB3 0.06 0.23 0.23 -0.04 1.79 2.26 2khcA9 LYS 597 HG2 0.06 0.04 0.03 -0.04 1.46 1.55 2khcA9 LYS 597 HG3 0.06 -0.14 -0.06 -0.04 1.46 1.27 2khcA9 LYS 597 HD2 0.03 -0.01 0.05 -0.04 1.69 1.72 2khcA9 LYS 597 HD3 0.04 -0.01 0.03 -0.04 1.68 1.69 2khcA9 LYS 597 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 2khcA9 LYS 597 HE3 0.04 0.01 -0.04 -0.04 2.99 2.97