============================================================================= 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 -19.547 7.273 -17.954 -99.200 -91.000 PHE 44 1.000 12.372 -2.658 4.413 -99.200 -91.000 TYR 46 0.840 15.325 3.619 4.234 -99.200 -91.000 HIS 47 0.900 13.214 9.146 1.331 -99.200 -91.000 PHE 52 1.000 5.051 4.427 1.440 -99.200 -91.000 PHE 61 1.000 6.636 -1.286 -7.344 -99.200 -91.000 PHE 64 1.000 4.096 -5.319 -8.428 -99.200 -91.000 PHE 73 1.000 0.890 1.264 10.416 -99.200 -91.000 PHE 84 1.000 9.536 -0.752 5.842 -99.200 -91.000 PHE 86 1.000 6.203 -3.994 5.716 -99.200 -91.000 PHE 89 1.000 7.632 -5.266 -6.785 -99.200 -91.000 PHE 105 1.000 5.362 8.938 -1.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khcA5 ALA 480 HA -0.02 -0.03 0.19 -0.75 4.34 3.71 2khcA5 ALA 480 HB3 -0.03 -0.02 -0.06 -0.04 1.41 1.27 2khcA5 ALA 481 H -0.02 0.16 0.02 -0.55 8.40 8.02 2khcA5 ALA 481 HA -0.02 0.24 0.81 -0.75 4.34 4.61 2khcA5 ALA 481 HB3 -0.03 0.01 0.10 -0.04 1.41 1.46 2khcA5 GLY 482 H -0.03 0.17 -0.53 -0.55 8.43 7.50 2khcA5 GLY 482 HA2 -0.03 0.02 0.26 -0.51 4.01 3.75 2khcA5 GLY 482 HA3 -0.03 0.23 0.80 -0.51 4.01 4.50 2khcA5 LEU 483 H -0.03 -0.00 -0.36 -0.55 8.37 7.43 2khcA5 LEU 483 HA -0.03 0.28 0.91 -0.75 4.35 4.76 2khcA5 LEU 483 HB2 -0.02 0.02 -0.07 -0.04 1.64 1.52 2khcA5 LEU 483 HB3 -0.02 -0.05 0.12 -0.04 1.64 1.65 2khcA5 LEU 483 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 2khcA5 LEU 483 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2khcA5 LEU 483 HD23 -0.01 0.01 -0.23 -0.04 0.89 0.61 2khcA5 PRO 484 HA -0.05 0.09 0.65 -0.51 4.44 4.62 2khcA5 PRO 484 HB2 -0.13 0.11 -0.08 -0.04 2.28 2.14 2khcA5 PRO 484 HB3 -0.07 0.01 -0.03 -0.04 2.02 1.89 2khcA5 PRO 484 HG2 -0.13 0.03 -0.01 -0.04 2.03 1.88 2khcA5 PRO 484 HG3 -0.07 0.03 -0.07 -0.04 2.03 1.88 2khcA5 PRO 484 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 2khcA5 PRO 484 HD3 -0.05 0.43 0.04 -0.04 3.65 4.03 2khcA5 GLN 485 H -0.05 0.10 0.12 -0.55 8.47 8.09 2khcA5 GLN 485 HA -0.02 0.24 0.84 -0.75 4.36 4.67 2khcA5 GLN 485 HB2 0.00 -0.01 -0.02 -0.04 2.15 2.08 2khcA5 GLN 485 HB3 0.06 0.01 0.02 -0.04 2.02 2.06 2khcA5 GLN 485 HG2 0.03 0.01 -0.04 -0.04 2.40 2.36 2khcA5 GLN 485 HG3 0.03 0.05 -0.08 -0.04 2.39 2.35 2khcA5 GLN 485 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 2khcA5 GLN 485 HE22 -0.01 0.06 0.01 -0.04 7.69 7.70 2khcA5 PHE 486 H 0.23 0.17 0.09 -0.55 8.34 8.28 2khcA5 PHE 486 HA -0.00 0.09 0.68 -0.75 4.62 4.63 2khcA5 PHE 486 HB2 -0.00 -0.00 0.20 -0.04 3.15 3.30 2khcA5 PHE 486 HB3 -0.00 0.03 0.03 -0.04 3.06 3.08 2khcA5 PHE 486 HD2 -0.00 -0.01 0.02 -0.04 7.28 7.24 2khcA5 PHE 486 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 2khcA5 PHE 486 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 2khcA5 GLY 487 H 0.02 0.17 0.23 -0.55 8.43 8.30 2khcA5 GLY 487 HA2 0.04 0.02 0.30 -0.51 4.01 3.86 2khcA5 GLY 487 HA3 0.06 0.19 0.89 -0.51 4.01 4.64 2khcA5 SER 488 H -0.02 0.06 0.10 -0.55 8.46 8.06 2khcA5 SER 488 HA -0.00 0.21 0.87 -0.75 4.49 4.81 2khcA5 SER 488 HB2 -0.02 0.12 0.07 -0.04 3.95 4.08 2khcA5 SER 488 HB3 -0.01 0.00 -0.04 -0.04 3.93 3.84 2khcA5 ALA 489 H -0.01 0.12 0.15 -0.55 8.40 8.12 2khcA5 ALA 489 HA -0.01 0.11 0.75 -0.75 4.34 4.43 2khcA5 ALA 489 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2khcA5 SER 490 H -0.02 0.07 0.14 -0.55 8.46 8.11 2khcA5 SER 490 HA -0.03 0.11 0.47 -0.75 4.49 4.29 2khcA5 SER 490 HB2 -0.02 0.03 -0.09 -0.04 3.95 3.83 2khcA5 SER 490 HB3 -0.02 0.01 0.09 -0.04 3.93 3.97 2khcA5 ALA 491 H -0.02 0.12 0.12 -0.55 8.40 8.07 2khcA5 ALA 491 HA -0.01 0.12 0.63 -0.75 4.34 4.33 2khcA5 ALA 491 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2khcA5 LEU 492 H -0.01 0.24 0.15 -0.55 8.37 8.20 2khcA5 LEU 492 HA -0.01 0.15 0.92 -0.75 4.35 4.66 2khcA5 LEU 492 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 2khcA5 LEU 492 HB3 -0.01 -0.00 -0.06 -0.04 1.64 1.52 2khcA5 LEU 492 HG -0.01 0.02 -0.11 -0.04 1.64 1.50 2khcA5 LEU 492 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2khcA5 LEU 492 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2khcA5 SER 493 H -0.01 0.18 0.11 -0.55 8.46 8.19 2khcA5 SER 493 HA -0.01 0.09 0.76 -0.75 4.49 4.58 2khcA5 SER 493 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.93 2khcA5 SER 493 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.95 2khcA5 THR 494 H -0.01 0.11 0.17 -0.55 8.28 7.99 2khcA5 THR 494 HA -0.01 0.15 0.68 -0.75 4.39 4.46 2khcA5 THR 494 HB -0.01 0.01 0.08 -0.04 4.32 4.35 2khcA5 THR 494 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2khcA5 SER 495 H -0.01 0.16 0.15 -0.55 8.46 8.21 2khcA5 SER 495 HA -0.01 0.21 0.93 -0.75 4.49 4.87 2khcA5 SER 495 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.92 2khcA5 SER 495 HB3 -0.01 0.11 -0.00 -0.04 3.93 3.99 2khcA5 PRO 496 HA -0.02 -0.03 0.36 -0.51 4.44 4.24 2khcA5 PRO 496 HB2 -0.01 0.07 -0.07 -0.04 2.28 2.23 2khcA5 PRO 496 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 2khcA5 PRO 496 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 2khcA5 PRO 496 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 2khcA5 PRO 496 HD2 -0.01 0.12 0.17 -0.04 3.68 3.92 2khcA5 PRO 496 HD3 -0.02 0.20 0.21 -0.04 3.65 3.99 2khcA5 LEU 497 H -0.01 0.01 0.20 -0.55 8.37 8.01 2khcA5 LEU 497 HA -0.01 0.27 0.78 -0.75 4.35 4.64 2khcA5 LEU 497 HB2 -0.01 -0.10 0.20 -0.04 1.64 1.69 2khcA5 LEU 497 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.61 2khcA5 LEU 497 HG -0.01 0.13 -0.02 -0.04 1.64 1.70 2khcA5 LEU 497 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 2khcA5 LEU 497 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 2khcA5 ALA 498 H -0.01 -0.00 0.13 -0.55 8.40 7.96 2khcA5 ALA 498 HA -0.01 0.04 0.26 -0.75 4.34 3.88 2khcA5 ALA 498 HB3 -0.01 0.07 -0.04 -0.04 1.41 1.39 2khcA5 SER 499 H -0.01 -0.09 -0.26 -0.55 8.46 7.56 2khcA5 SER 499 HA -0.00 0.20 0.56 -0.75 4.49 4.49 2khcA5 SER 499 HB2 -0.00 -0.11 0.07 -0.04 3.95 3.87 2khcA5 SER 499 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.87 2khcA5 VAL 500 H -0.00 -0.04 0.03 -0.55 8.24 7.68 2khcA5 VAL 500 HA -0.00 0.17 0.78 -0.75 4.13 4.32 2khcA5 VAL 500 HB -0.00 0.06 0.04 -0.04 2.12 2.17 2khcA5 VAL 500 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2khcA5 VAL 500 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 2khcA5 ALA 501 H 0.00 0.09 0.09 -0.55 8.40 8.04 2khcA5 ALA 501 HA 0.00 0.07 0.32 -0.75 4.34 3.97 2khcA5 ALA 501 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 2khcA5 LEU 502 H 0.00 0.08 0.12 -0.55 8.37 8.03 2khcA5 LEU 502 HA 0.00 0.03 0.43 -0.75 4.35 4.06 2khcA5 LEU 502 HB2 0.01 0.05 0.02 -0.04 1.64 1.68 2khcA5 LEU 502 HB3 0.01 -0.01 0.13 -0.04 1.64 1.72 2khcA5 LEU 502 HG 0.01 -0.03 0.17 -0.04 1.64 1.75 2khcA5 LEU 502 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 2khcA5 LEU 502 HD23 0.01 -0.00 0.07 -0.04 0.89 0.93 2khcA5 SER 503 H 0.01 0.14 0.21 -0.55 8.46 8.27 2khcA5 SER 503 HA 0.01 0.18 0.82 -0.75 4.49 4.75 2khcA5 SER 503 HB2 0.01 -0.10 0.14 -0.04 3.95 3.95 2khcA5 SER 503 HB3 0.01 0.05 -0.14 -0.04 3.93 3.81 2khcA5 ALA 504 H 0.01 0.12 0.12 -0.55 8.40 8.11 2khcA5 ALA 504 HA 0.03 0.06 0.54 -0.75 4.34 4.21 2khcA5 ALA 504 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2khcA5 ALA 505 H 0.03 0.17 0.24 -0.55 8.40 8.30 2khcA5 ALA 505 HA 0.01 0.15 0.93 -0.75 4.34 4.67 2khcA5 ALA 505 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2khcA5 ALA 506 H 0.01 0.08 0.14 -0.55 8.40 8.08 2khcA5 ALA 506 HA 0.02 0.03 0.41 -0.75 4.34 4.05 2khcA5 ALA 506 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2khcA5 ALA 507 H 0.03 0.04 0.17 -0.55 8.40 8.10 2khcA5 ALA 507 HA 0.09 0.08 0.50 -0.75 4.34 4.27 2khcA5 ALA 507 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 2khcA5 ALA 508 H 0.13 0.07 0.20 -0.55 8.40 8.25 2khcA5 ALA 508 HA 0.04 0.15 0.67 -0.75 4.34 4.44 2khcA5 ALA 508 HB3 0.11 0.03 0.14 -0.04 1.41 1.65 2khcA5 ALA 509 H 0.02 0.08 0.15 -0.55 8.40 8.11 2khcA5 ALA 509 HA 0.02 0.15 0.65 -0.75 4.34 4.40 2khcA5 ALA 509 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 2khcA5 ALA 510 H 0.02 0.13 0.16 -0.55 8.40 8.16 2khcA5 ALA 510 HA 0.04 0.05 0.83 -0.75 4.34 4.50 2khcA5 ALA 510 HB3 0.03 -0.01 0.17 -0.04 1.41 1.56 2khcA5 GLY 511 H 0.04 0.14 0.08 -0.55 8.43 8.14 2khcA5 GLY 511 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 2khcA5 GLY 511 HA3 0.02 -0.19 0.22 -0.51 4.01 3.55 2khcA5 LYS 512 H 0.06 0.03 -0.43 -0.55 8.42 7.53 2khcA5 LYS 512 HA 0.03 0.17 0.74 -0.75 4.32 4.51 2khcA5 LYS 512 HB2 0.11 -0.05 -0.12 -0.04 1.87 1.77 2khcA5 LYS 512 HB3 0.04 -0.08 0.22 -0.04 1.79 1.92 2khcA5 LYS 512 HG2 0.03 0.21 -0.09 -0.04 1.46 1.57 2khcA5 LYS 512 HG3 0.07 -0.26 -0.55 -0.04 1.46 0.68 2khcA5 LYS 512 HD2 0.06 -0.04 -0.09 -0.04 1.69 1.58 2khcA5 LYS 512 HD3 0.13 0.01 -0.15 -0.04 1.68 1.63 2khcA5 LYS 512 HE2 -0.02 0.04 -0.10 -0.04 2.99 2.88 2khcA5 LYS 512 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2khcA5 GLN 513 H 0.02 0.06 0.23 -0.55 8.47 8.24 2khcA5 GLN 513 HA 0.02 -0.06 0.39 -0.75 4.36 3.95 2khcA5 GLN 513 HB2 -0.00 -0.07 0.21 -0.04 2.15 2.25 2khcA5 GLN 513 HB3 0.01 0.25 0.21 -0.04 2.02 2.45 2khcA5 GLN 513 HG2 0.03 0.34 -0.19 -0.04 2.40 2.54 2khcA5 GLN 513 HG3 0.01 -0.19 0.13 -0.04 2.39 2.30 2khcA5 GLN 513 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 2khcA5 GLN 513 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.65 2khcA5 ILE 514 H 0.02 0.01 0.16 -0.55 8.25 7.89 2khcA5 ILE 514 HA 0.03 0.07 0.45 -0.75 4.18 3.97 2khcA5 ILE 514 HB 0.02 -0.08 0.19 -0.04 1.89 1.97 2khcA5 ILE 514 HG12 0.02 -0.09 0.04 -0.04 1.49 1.41 2khcA5 ILE 514 HG13 0.02 0.19 -0.13 -0.04 1.21 1.25 2khcA5 ILE 514 HG23 0.01 0.01 0.09 -0.04 0.93 1.00 2khcA5 ILE 514 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 2khcA5 GLU 515 H 0.03 0.04 0.13 -0.55 8.60 8.25 2khcA5 GLU 515 HA 0.05 0.07 0.38 -0.75 4.29 4.04 2khcA5 GLU 515 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 2khcA5 GLU 515 HB3 0.02 0.04 -0.08 -0.04 1.99 1.93 2khcA5 GLU 515 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 2khcA5 GLU 515 HG3 0.01 -0.02 0.00 -0.04 2.34 2.30 2khcA5 GLY 516 H 0.06 0.14 0.05 -0.55 8.43 8.14 2khcA5 GLY 516 HA2 0.03 0.14 0.63 -0.51 4.01 4.30 2khcA5 GLY 516 HA3 0.05 0.09 0.23 -0.51 4.01 3.87 2khcA5 PRO 517 HA 0.03 -0.03 0.41 -0.51 4.44 4.34 2khcA5 PRO 517 HB2 0.05 0.00 0.10 -0.04 2.28 2.39 2khcA5 PRO 517 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2khcA5 PRO 517 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 2khcA5 PRO 517 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 2khcA5 PRO 517 HD2 0.04 0.14 0.16 -0.04 3.68 3.99 2khcA5 PRO 517 HD3 0.03 0.13 0.19 -0.04 3.65 3.96 2khcA5 GLU 518 H 0.03 0.07 0.23 -0.55 8.60 8.39 2khcA5 GLU 518 HA 0.05 0.16 0.44 -0.75 4.29 4.20 2khcA5 GLU 518 HB2 0.02 -0.01 0.06 -0.04 2.09 2.11 2khcA5 GLU 518 HB3 0.02 -0.12 0.15 -0.04 1.99 2.00 2khcA5 GLU 518 HG2 0.03 0.03 0.02 -0.04 2.34 2.37 2khcA5 GLU 518 HG3 0.03 0.09 0.15 -0.04 2.34 2.57 2khcA5 GLY 519 H 0.01 0.10 0.23 -0.55 8.43 8.23 2khcA5 GLY 519 HA2 0.01 -0.20 0.40 -0.51 4.01 3.71 2khcA5 GLY 519 HA3 0.03 0.29 0.90 -0.51 4.01 4.72 2khcA5 CYS 520 H 0.04 0.34 0.12 -0.55 8.50 8.45 2khcA5 CYS 520 HA 0.02 0.09 0.83 -0.75 4.58 4.77 2khcA5 CYS 520 HB2 0.24 0.31 -0.19 -0.04 2.97 3.29 2khcA5 CYS 520 HB3 0.32 -0.08 -0.00 -0.04 2.97 3.17 2khcA5 ASN 521 H -0.10 0.08 0.10 -0.55 8.53 8.06 2khcA5 ASN 521 HA -0.64 0.02 1.08 -0.75 4.76 4.47 2khcA5 ASN 521 HB2 -0.11 0.23 0.22 -0.04 2.88 3.18 2khcA5 ASN 521 HB3 -0.09 -0.08 0.21 -0.04 2.79 2.80 2khcA5 ASN 521 HD21 -0.01 0.08 0.04 -0.04 7.03 7.10 2khcA5 ASN 521 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67 2khcA5 LEU 522 H -0.55 0.40 0.26 -0.55 8.37 7.93 2khcA5 LEU 522 HA -0.13 0.21 1.02 -0.75 4.35 4.70 2khcA5 LEU 522 HB2 -0.30 -0.03 -0.19 -0.04 1.64 1.09 2khcA5 LEU 522 HB3 -0.70 -0.01 -0.08 -0.04 1.64 0.81 2khcA5 LEU 522 HG 0.00 -0.04 -0.72 -0.04 1.64 0.84 2khcA5 LEU 522 HD13 0.01 0.04 -0.39 -0.04 0.93 0.55 2khcA5 LEU 522 HD23 -0.07 -0.00 -0.20 -0.04 0.89 0.58 2khcA5 PHE 523 H 0.12 0.65 0.26 -0.55 8.34 8.82 2khcA5 PHE 523 HA 0.16 0.12 1.07 -0.75 4.62 5.22 2khcA5 PHE 523 HB2 0.03 -0.02 -0.02 -0.04 3.15 3.10 2khcA5 PHE 523 HB3 -0.04 0.02 0.19 -0.04 3.06 3.20 2khcA5 PHE 523 HD2 -0.00 -0.03 -0.27 -0.04 7.28 6.94 2khcA5 PHE 523 HE2 -0.42 -0.02 -0.13 -0.04 7.38 6.76 2khcA5 PHE 523 HZ -1.45 -0.02 -0.09 -0.04 7.32 5.72 2khcA5 ILE 524 H 0.04 0.50 0.32 -0.55 8.25 8.56 2khcA5 ILE 524 HA 0.22 0.47 1.27 -0.75 4.18 5.39 2khcA5 ILE 524 HB 0.12 -0.11 -0.13 -0.04 1.89 1.73 2khcA5 ILE 524 HG12 0.21 -0.10 0.18 -0.04 1.49 1.75 2khcA5 ILE 524 HG13 0.31 -0.04 -0.10 -0.04 1.21 1.34 2khcA5 ILE 524 HG23 0.15 -0.01 -0.24 -0.04 0.93 0.78 2khcA5 ILE 524 HD13 0.21 -0.03 -0.28 -0.04 0.88 0.74 2khcA5 TYR 525 H 0.12 0.40 0.22 -0.55 8.29 8.48 2khcA5 TYR 525 HA 0.08 0.03 1.05 -0.75 4.56 4.96 2khcA5 TYR 525 HB2 0.08 0.02 -0.08 -0.04 3.06 3.04 2khcA5 TYR 525 HB3 0.05 0.01 -0.33 -0.04 2.98 2.67 2khcA5 TYR 525 HD2 0.06 0.03 -0.04 -0.04 7.15 7.15 2khcA5 TYR 525 HE2 0.01 0.01 0.02 -0.04 6.85 6.85 2khcA5 HIS 526 H -0.22 0.04 0.30 -0.55 8.41 7.98 2khcA5 HIS 526 HA -0.31 0.26 0.87 -0.75 4.63 4.69 2khcA5 HIS 526 HB2 -0.23 -0.37 0.06 -0.04 3.26 2.69 2khcA5 HIS 526 HB3 -0.22 0.01 -0.11 -0.04 3.20 2.84 2khcA5 HIS 526 HD2 -0.05 -0.02 -0.49 -0.04 6.97 6.36 2khcA5 HIS 526 HE1 -0.10 -0.05 0.11 -0.04 7.75 7.67 2khcA5 LEU 527 H -0.62 -0.19 0.20 -0.55 8.37 7.21 2khcA5 LEU 527 HA -0.40 0.18 0.55 -0.75 4.35 3.92 2khcA5 LEU 527 HB2 -1.89 -0.07 -0.01 -0.04 1.64 -0.37 2khcA5 LEU 527 HB3 -0.59 0.09 -0.18 -0.04 1.64 0.92 2khcA5 LEU 527 HG -2.49 -0.01 -0.11 -0.04 1.64 -1.02 2khcA5 LEU 527 HD13 -0.79 0.02 -0.12 -0.04 0.93 -0.00 2khcA5 LEU 527 HD23 -0.26 0.01 -0.34 -0.04 0.89 0.26 2khcA5 PRO 528 HA -0.05 0.06 0.03 -0.51 4.44 3.98 2khcA5 PRO 528 HB2 -0.03 -0.08 -0.04 -0.04 2.28 2.08 2khcA5 PRO 528 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.99 2khcA5 PRO 528 HG2 -0.07 0.08 -0.00 -0.04 2.03 2.00 2khcA5 PRO 528 HG3 -0.09 0.23 -0.33 -0.04 2.03 1.80 2khcA5 PRO 528 HD2 -0.20 0.08 0.07 -0.04 3.68 3.59 2khcA5 PRO 528 HD3 -0.22 0.31 0.24 -0.04 3.65 3.94 2khcA5 GLN 529 H 0.03 0.14 0.15 -0.55 8.47 8.24 2khcA5 GLN 529 HA 0.16 0.11 0.41 -0.75 4.36 4.28 2khcA5 GLN 529 HB2 0.02 0.06 0.08 -0.04 2.15 2.27 2khcA5 GLN 529 HB3 0.15 -0.00 0.26 -0.04 2.02 2.39 2khcA5 GLN 529 HG2 0.04 -0.01 0.15 -0.04 2.40 2.53 2khcA5 GLN 529 HG3 0.02 -0.11 0.03 -0.04 2.39 2.28 2khcA5 GLN 529 HE21 0.00 -0.07 -0.04 -0.04 6.97 6.82 2khcA5 GLN 529 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.64 2khcA5 GLU 530 H 0.02 -0.03 -0.66 -0.55 8.60 7.39 2khcA5 GLU 530 HA 0.01 0.11 0.42 -0.75 4.29 4.07 2khcA5 GLU 530 HB2 0.01 -0.04 -0.05 -0.04 2.09 1.97 2khcA5 GLU 530 HB3 0.03 0.03 0.02 -0.04 1.99 2.03 2khcA5 GLU 530 HG2 -0.00 -0.06 -0.09 -0.04 2.34 2.15 2khcA5 GLU 530 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 2khcA5 PHE 531 H 0.16 0.47 -0.47 -0.55 8.34 7.96 2khcA5 PHE 531 HA -0.01 0.13 0.78 -0.75 4.62 4.77 2khcA5 PHE 531 HB2 -0.65 -0.01 -0.06 -0.04 3.15 2.40 2khcA5 PHE 531 HB3 -0.34 0.09 -0.12 -0.04 3.06 2.65 2khcA5 PHE 531 HD2 -0.04 0.10 -0.16 -0.04 7.28 7.14 2khcA5 PHE 531 HE2 0.00 0.03 -0.43 -0.04 7.38 6.93 2khcA5 PHE 531 HZ 0.00 -0.06 -0.08 -0.04 7.32 7.13 2khcA5 THR 532 H -0.11 0.17 0.14 -0.55 8.28 7.93 2khcA5 THR 532 HA -0.33 0.18 0.78 -0.75 4.39 4.27 2khcA5 THR 532 HB -0.09 0.15 0.00 -0.04 4.32 4.34 2khcA5 THR 532 HG23 -0.05 -0.03 -0.00 -0.04 1.22 1.10 2khcA5 ASP 533 H -0.25 0.21 0.10 -0.55 8.40 7.91 2khcA5 ASP 533 HA -0.25 0.11 0.45 -0.75 4.63 4.19 2khcA5 ASP 533 HB2 -0.07 0.10 -0.05 -0.04 2.71 2.65 2khcA5 ASP 533 HB3 0.01 -0.11 -0.09 -0.04 2.70 2.47 2khcA5 THR 534 H -0.08 0.08 -0.20 -0.55 8.28 7.53 2khcA5 THR 534 HA 0.01 0.07 0.26 -0.75 4.39 3.97 2khcA5 THR 534 HB -0.03 0.04 -0.06 -0.04 4.32 4.23 2khcA5 THR 534 HG23 -0.01 0.11 0.03 -0.04 1.22 1.31 2khcA5 ASP 535 H -0.05 0.16 -0.55 -0.55 8.40 7.41 2khcA5 ASP 535 HA -0.05 0.11 0.41 -0.75 4.63 4.35 2khcA5 ASP 535 HB2 0.03 -0.02 0.06 -0.04 2.71 2.73 2khcA5 ASP 535 HB3 0.11 0.05 0.08 -0.04 2.70 2.89 2khcA5 LEU 536 H 0.03 0.14 -0.13 -0.55 8.37 7.86 2khcA5 LEU 536 HA -0.14 0.14 0.41 -0.75 4.35 4.00 2khcA5 LEU 536 HB2 0.57 0.02 -0.08 -0.04 1.64 2.11 2khcA5 LEU 536 HB3 0.34 -0.02 0.04 -0.04 1.64 1.96 2khcA5 LEU 536 HG 0.12 0.44 0.23 -0.04 1.64 2.39 2khcA5 LEU 536 HD13 0.39 -0.02 -0.13 -0.04 0.93 1.13 2khcA5 LEU 536 HD23 0.26 0.00 0.03 -0.04 0.89 1.13 2khcA5 ALA 537 H -0.08 0.41 -0.18 -0.55 8.40 8.01 2khcA5 ALA 537 HA -0.16 0.03 0.22 -0.75 4.34 3.68 2khcA5 ALA 537 HB3 0.24 0.00 -0.07 -0.04 1.41 1.54 2khcA5 SER 538 H -0.12 0.43 -0.25 -0.55 8.46 7.97 2khcA5 SER 538 HA -0.06 0.00 0.33 -0.75 4.49 4.00 2khcA5 SER 538 HB2 -0.08 0.21 0.19 -0.04 3.95 4.24 2khcA5 SER 538 HB3 -0.08 0.02 -0.05 -0.04 3.93 3.78 2khcA5 THR 539 H -0.31 0.38 -0.33 -0.55 8.28 7.48 2khcA5 THR 539 HA -0.09 0.01 0.45 -0.75 4.39 4.01 2khcA5 THR 539 HB -0.23 0.15 0.22 -0.04 4.32 4.41 2khcA5 THR 539 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.05 2khcA5 PHE 540 H -0.83 0.49 -0.04 -0.55 8.34 7.40 2khcA5 PHE 540 HA 0.01 0.09 0.56 -0.75 4.62 4.53 2khcA5 PHE 540 HB2 -0.26 -0.11 0.02 -0.04 3.15 2.75 2khcA5 PHE 540 HB3 -0.04 0.11 -0.08 -0.04 3.06 3.00 2khcA5 PHE 540 HD2 -0.79 0.06 -0.17 -0.04 7.28 6.34 2khcA5 PHE 540 HE2 -0.30 -0.10 -0.18 -0.04 7.38 6.77 2khcA5 PHE 540 HZ 0.17 -0.15 -0.31 -0.04 7.32 7.00 2khcA5 LEU 541 H 0.02 0.23 -0.82 -0.55 8.37 7.24 2khcA5 LEU 541 HA 0.02 0.08 0.17 -0.75 4.35 3.86 2khcA5 LEU 541 HB2 -0.12 -0.10 -0.02 -0.04 1.64 1.36 2khcA5 LEU 541 HB3 -0.04 0.32 0.09 -0.04 1.64 1.98 2khcA5 LEU 541 HG -0.02 0.03 -0.18 -0.04 1.64 1.42 2khcA5 LEU 541 HD13 -0.09 -0.04 -0.30 -0.04 0.93 0.46 2khcA5 LEU 541 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.78 2khcA5 PRO 542 HA -0.01 -0.03 0.27 -0.51 4.44 4.16 2khcA5 PRO 542 HB2 0.07 0.05 -0.06 -0.04 2.28 2.29 2khcA5 PRO 542 HB3 0.03 -0.07 0.05 -0.04 2.02 1.99 2khcA5 PRO 542 HG2 0.06 0.03 -0.01 -0.04 2.03 2.07 2khcA5 PRO 542 HG3 0.02 -0.01 0.02 -0.04 2.03 2.01 2khcA5 PRO 542 HD2 0.10 0.03 -0.68 -0.04 3.68 3.09 2khcA5 PRO 542 HD3 0.03 0.14 -0.10 -0.04 3.65 3.67 2khcA5 PHE 543 H 0.18 0.71 -0.82 -0.55 8.34 7.86 2khcA5 PHE 543 HA -0.03 -0.24 0.19 -0.75 4.62 3.78 2khcA5 PHE 543 HB2 -0.41 -0.21 0.03 -0.04 3.15 2.52 2khcA5 PHE 543 HB3 -0.22 0.44 0.00 -0.04 3.06 3.24 2khcA5 PHE 543 HD2 0.00 -0.09 -0.47 -0.04 7.28 6.68 2khcA5 PHE 543 HE2 0.12 0.06 0.07 -0.04 7.38 7.59 2khcA5 PHE 543 HZ 0.19 -0.18 -0.10 -0.04 7.32 7.20 2khcA5 GLY 544 H -0.04 0.59 0.63 -0.55 8.43 9.06 2khcA5 GLY 544 HA2 -0.16 0.01 0.21 -0.51 4.01 3.56 2khcA5 GLY 544 HA3 -0.07 -0.15 0.44 -0.51 4.01 3.71 2khcA5 ASN 545 H -0.04 0.12 0.18 -0.55 8.53 8.24 2khcA5 ASN 545 HA -0.08 -0.09 0.42 -0.75 4.76 4.25 2khcA5 ASN 545 HB2 0.03 0.31 0.31 -0.04 2.88 3.49 2khcA5 ASN 545 HB3 0.05 -0.04 0.01 -0.04 2.79 2.77 2khcA5 ASN 545 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 2khcA5 ASN 545 HD22 0.03 -0.00 -0.07 -0.04 7.74 7.66 2khcA5 VAL 546 H -0.12 0.01 0.24 -0.55 8.24 7.81 2khcA5 VAL 546 HA 0.21 0.20 1.01 -0.75 4.13 4.79 2khcA5 VAL 546 HB 0.21 -0.13 -0.06 -0.04 2.12 2.11 2khcA5 VAL 546 HG13 -1.23 0.10 -0.05 -0.04 0.97 -0.24 2khcA5 VAL 546 HG23 -0.06 -0.07 0.14 -0.04 0.95 0.91 2khcA5 ILE 547 H 0.44 0.54 0.16 -0.55 8.25 8.84 2khcA5 ILE 547 HA 0.13 0.50 0.78 -0.75 4.18 4.84 2khcA5 ILE 547 HB 0.16 -0.14 0.11 -0.04 1.89 1.97 2khcA5 ILE 547 HG12 0.09 -0.28 -0.05 -0.04 1.49 1.21 2khcA5 ILE 547 HG13 0.11 0.16 -0.59 -0.04 1.21 0.84 2khcA5 ILE 547 HG23 0.07 0.01 -0.33 -0.04 0.93 0.64 2khcA5 ILE 547 HD13 0.21 -0.01 -0.17 -0.04 0.88 0.86 2khcA5 SER 548 H 0.13 0.17 0.01 -0.55 8.46 8.22 2khcA5 SER 548 HA 0.19 0.21 1.12 -0.75 4.49 5.25 2khcA5 SER 548 HB2 0.10 -0.06 -0.10 -0.04 3.95 3.85 2khcA5 SER 548 HB3 0.21 0.08 -0.15 -0.04 3.93 4.03 2khcA5 ALA 549 H 0.15 0.65 0.40 -0.55 8.40 9.05 2khcA5 ALA 549 HA 0.08 0.10 0.86 -0.75 4.34 4.62 2khcA5 ALA 549 HB3 0.05 0.02 -0.05 -0.04 1.41 1.39 2khcA5 LYS 550 H 0.15 0.25 0.25 -0.55 8.42 8.51 2khcA5 LYS 550 HA -0.07 0.08 1.19 -0.75 4.32 4.77 2khcA5 LYS 550 HB2 -0.02 0.20 0.12 -0.04 1.87 2.14 2khcA5 LYS 550 HB3 -0.05 -0.22 0.05 -0.04 1.79 1.53 2khcA5 LYS 550 HG2 0.14 -0.01 0.13 -0.04 1.46 1.68 2khcA5 LYS 550 HG3 0.35 -0.00 -0.04 -0.04 1.46 1.73 2khcA5 LYS 550 HD2 0.26 0.06 -0.02 -0.04 1.69 1.95 2khcA5 LYS 550 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2khcA5 LYS 550 HE2 0.02 -0.03 0.03 -0.04 2.99 2.98 2khcA5 LYS 550 HE3 0.10 -0.04 0.04 -0.04 2.99 3.06 2khcA5 VAL 551 H -0.39 0.31 0.36 -0.55 8.24 7.97 2khcA5 VAL 551 HA -0.52 0.10 0.96 -0.75 4.13 3.91 2khcA5 VAL 551 HB -1.65 -0.02 0.18 -0.04 2.12 0.59 2khcA5 VAL 551 HG13 -0.52 -0.00 -0.02 -0.04 0.97 0.39 2khcA5 VAL 551 HG23 -3.29 -0.10 -0.37 -0.04 0.95 -2.85 2khcA5 PHE 552 H -0.92 0.17 0.14 -0.55 8.34 7.17 2khcA5 PHE 552 HA -0.05 0.10 0.84 -0.75 4.62 4.75 2khcA5 PHE 552 HB2 -0.01 0.03 0.08 -0.04 3.15 3.21 2khcA5 PHE 552 HB3 -0.02 0.11 0.14 -0.04 3.06 3.24 2khcA5 PHE 552 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 2khcA5 PHE 552 HE2 0.01 -0.00 0.04 -0.04 7.38 7.38 2khcA5 PHE 552 HZ 0.01 -0.00 0.06 -0.04 7.32 7.35 2khcA5 ILE 553 H 0.12 0.05 0.25 -0.55 8.25 8.12 2khcA5 ILE 553 HA 0.06 0.23 0.86 -0.75 4.18 4.58 2khcA5 ILE 553 HB 0.04 0.04 0.04 -0.04 1.89 1.97 2khcA5 ILE 553 HG12 0.03 -0.11 -0.12 -0.04 1.49 1.25 2khcA5 ILE 553 HG13 0.06 0.16 0.05 -0.04 1.21 1.44 2khcA5 ILE 553 HG23 0.04 0.03 0.09 -0.04 0.93 1.04 2khcA5 ILE 553 HD13 0.04 0.01 -0.14 -0.04 0.88 0.75 2khcA5 ASP 554 H 0.05 0.22 0.14 -0.55 8.40 8.26 2khcA5 ASP 554 HA 0.06 0.11 0.82 -0.75 4.63 4.86 2khcA5 ASP 554 HB2 0.03 0.04 0.28 -0.04 2.71 3.03 2khcA5 ASP 554 HB3 0.03 -0.02 0.14 -0.04 2.70 2.81 2khcA5 LYS 555 H 0.03 0.36 0.17 -0.55 8.42 8.43 2khcA5 LYS 555 HA 0.01 0.02 0.72 -0.75 4.32 4.32 2khcA5 LYS 555 HB2 -0.00 -0.06 -0.20 -0.04 1.87 1.57 2khcA5 LYS 555 HB3 0.01 0.01 0.17 -0.04 1.79 1.94 2khcA5 LYS 555 HG2 0.01 -0.22 0.06 -0.04 1.46 1.26 2khcA5 LYS 555 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 2khcA5 LYS 555 HD2 0.00 0.05 -0.46 -0.04 1.69 1.24 2khcA5 LYS 555 HD3 -0.00 0.04 -0.15 -0.04 1.68 1.52 2khcA5 LYS 555 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2khcA5 LYS 555 HE3 -0.00 -0.16 -0.04 -0.04 2.99 2.75 2khcA5 GLN 556 H 0.02 0.04 -0.16 -0.55 8.47 7.81 2khcA5 GLN 556 HA 0.00 0.09 0.34 -0.75 4.36 4.04 2khcA5 GLN 556 HB2 0.00 0.11 -0.01 -0.04 2.15 2.22 2khcA5 GLN 556 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2khcA5 GLN 556 HG2 0.01 -0.18 -0.04 -0.04 2.40 2.16 2khcA5 GLN 556 HG3 0.01 0.10 0.02 -0.04 2.39 2.48 2khcA5 GLN 556 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 2khcA5 GLN 556 HE22 0.02 0.03 0.03 -0.04 7.69 7.73 2khcA5 THR 557 H 0.01 -0.02 -0.12 -0.55 8.28 7.60 2khcA5 THR 557 HA 0.00 0.29 0.83 -0.75 4.39 4.76 2khcA5 THR 557 HB 0.00 0.03 -0.10 -0.04 4.32 4.21 2khcA5 THR 557 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 2khcA5 SER 558 H 0.01 -0.15 -0.28 -0.55 8.46 7.49 2khcA5 SER 558 HA 0.00 0.23 0.85 -0.75 4.49 4.82 2khcA5 SER 558 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 2khcA5 SER 558 HB3 0.01 0.08 0.19 -0.04 3.93 4.17 2khcA5 LEU 559 H 0.01 0.14 0.20 -0.55 8.37 8.18 2khcA5 LEU 559 HA -0.00 0.16 0.58 -0.75 4.35 4.33 2khcA5 LEU 559 HB2 -0.00 0.00 -0.11 -0.04 1.64 1.48 2khcA5 LEU 559 HB3 -0.00 0.15 -0.04 -0.04 1.64 1.71 2khcA5 LEU 559 HG 0.01 -0.08 -0.02 -0.04 1.64 1.51 2khcA5 LEU 559 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2khcA5 LEU 559 HD23 0.01 0.03 -0.09 -0.04 0.89 0.79 2khcA5 SER 560 H -0.02 0.23 0.05 -0.55 8.46 8.18 2khcA5 SER 560 HA -0.02 0.05 0.93 -0.75 4.49 4.69 2khcA5 SER 560 HB2 -0.02 0.05 0.21 -0.04 3.95 4.14 2khcA5 SER 560 HB3 -0.03 -0.03 0.11 -0.04 3.93 3.94 2khcA5 LYS 561 H -0.02 0.31 -0.05 -0.55 8.42 8.11 2khcA5 LYS 561 HA -0.12 0.23 0.64 -0.75 4.32 4.31 2khcA5 LYS 561 HB2 -0.03 0.06 -0.10 -0.04 1.87 1.76 2khcA5 LYS 561 HB3 -0.06 0.07 -0.18 -0.04 1.79 1.58 2khcA5 LYS 561 HG2 -0.00 0.01 -0.15 -0.04 1.46 1.27 2khcA5 LYS 561 HG3 -0.00 -0.05 -0.06 -0.04 1.46 1.31 2khcA5 LYS 561 HD2 0.04 -0.05 -0.08 -0.04 1.69 1.56 2khcA5 LYS 561 HD3 0.05 0.05 -0.18 -0.04 1.68 1.56 2khcA5 LYS 561 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 2khcA5 LYS 561 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 2khcA5 CYS 562 H -0.14 0.25 -0.63 -0.55 8.50 7.42 2khcA5 CYS 562 HA 0.05 0.10 0.52 -0.75 4.58 4.49 2khcA5 CYS 562 HB2 -0.04 0.19 0.29 -0.04 2.97 3.38 2khcA5 CYS 562 HB3 -0.01 0.23 0.30 -0.04 2.97 3.44 2khcA5 PHE 563 H -0.04 0.41 0.28 -0.55 8.34 8.44 2khcA5 PHE 563 HA -0.29 -0.14 1.09 -0.75 4.62 4.52 2khcA5 PHE 563 HB2 -0.06 0.21 0.61 -0.04 3.15 3.88 2khcA5 PHE 563 HB3 0.02 -0.08 -0.16 -0.04 3.06 2.80 2khcA5 PHE 563 HD2 -0.44 0.29 0.07 -0.04 7.28 7.16 2khcA5 PHE 563 HE2 -0.78 -0.03 -0.14 -0.04 7.38 6.40 2khcA5 PHE 563 HZ -0.28 -0.03 -0.11 -0.04 7.32 6.86 2khcA5 GLY 564 H 0.12 0.35 0.32 -0.55 8.43 8.67 2khcA5 GLY 564 HA2 -0.36 -0.04 1.11 -0.51 4.01 4.20 2khcA5 GLY 564 HA3 0.39 0.01 0.32 -0.51 4.01 4.23 2khcA5 PHE 565 H -0.05 0.41 0.28 -0.55 8.34 8.43 2khcA5 PHE 565 HA 0.02 0.17 1.10 -0.75 4.62 5.16 2khcA5 PHE 565 HB2 -0.01 -0.07 -0.06 -0.04 3.15 2.97 2khcA5 PHE 565 HB3 0.04 0.06 0.03 -0.04 3.06 3.15 2khcA5 PHE 565 HD2 0.03 -0.05 -0.29 -0.04 7.28 6.94 2khcA5 PHE 565 HE2 0.05 0.16 -0.17 -0.04 7.38 7.37 2khcA5 PHE 565 HZ -0.12 0.01 -0.05 -0.04 7.32 7.12 2khcA5 VAL 566 H 0.13 0.60 0.38 -0.55 8.24 8.81 2khcA5 VAL 566 HA 0.21 0.14 1.13 -0.75 4.13 4.86 2khcA5 VAL 566 HB 0.27 -0.06 -0.19 -0.04 2.12 2.10 2khcA5 VAL 566 HG13 -0.39 0.02 -0.13 -0.04 0.97 0.42 2khcA5 VAL 566 HG23 0.63 0.01 -0.06 -0.04 0.95 1.49 2khcA5 SER 567 H 0.25 0.47 0.23 -0.55 8.46 8.86 2khcA5 SER 567 HA -0.08 0.01 1.04 -0.75 4.49 4.71 2khcA5 SER 567 HB2 0.10 0.01 -0.05 -0.04 3.95 3.96 2khcA5 SER 567 HB3 0.15 -0.00 0.09 -0.04 3.93 4.13 2khcA5 PHE 568 H -0.18 0.13 0.02 -0.55 8.34 7.76 2khcA5 PHE 568 HA 0.60 0.34 0.85 -0.75 4.62 5.66 2khcA5 PHE 568 HB2 0.07 -0.01 0.11 -0.04 3.15 3.28 2khcA5 PHE 568 HB3 0.53 -0.01 -0.09 -0.04 3.06 3.45 2khcA5 PHE 568 HD2 -0.28 -0.11 -0.47 -0.04 7.28 6.38 2khcA5 PHE 568 HE2 -0.57 -0.06 -0.18 -0.04 7.38 6.53 2khcA5 PHE 568 HZ -2.45 -0.01 -0.18 -0.04 7.32 4.63 2khcA5 ASP 569 H 0.37 0.72 0.02 -0.55 8.40 8.96 2khcA5 ASP 569 HA 0.14 0.26 0.86 -0.75 4.63 5.15 2khcA5 ASP 569 HB2 0.11 -0.01 0.13 -0.04 2.71 2.90 2khcA5 ASP 569 HB3 0.08 -0.06 0.05 -0.04 2.70 2.73 2khcA5 ASN 570 H 0.15 0.29 -0.05 -0.55 8.53 8.38 2khcA5 ASN 570 HA 0.06 0.10 0.50 -0.75 4.76 4.66 2khcA5 ASN 570 HB2 0.13 0.02 -0.54 -0.04 2.88 2.44 2khcA5 ASN 570 HB3 0.10 -0.03 -0.02 -0.04 2.79 2.80 2khcA5 ASN 570 HD21 -0.00 -0.01 0.21 -0.04 7.03 7.18 2khcA5 ASN 570 HD22 0.02 0.24 0.44 -0.04 7.74 8.41 2khcA5 PRO 571 HA 0.05 0.15 0.42 -0.51 4.44 4.55 2khcA5 PRO 571 HB2 0.04 -0.15 0.08 -0.04 2.28 2.21 2khcA5 PRO 571 HB3 0.03 0.09 0.17 -0.04 2.02 2.27 2khcA5 PRO 571 HG2 0.03 0.09 0.10 -0.04 2.03 2.22 2khcA5 PRO 571 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 2khcA5 PRO 571 HD2 0.05 0.11 0.18 -0.04 3.68 3.98 2khcA5 PRO 571 HD3 0.04 0.19 0.26 -0.04 3.65 4.09 2khcA5 ASP 572 H 0.04 0.21 0.16 -0.55 8.40 8.27 2khcA5 ASP 572 HA 0.06 0.08 0.36 -0.75 4.63 4.37 2khcA5 ASP 572 HB2 0.04 0.02 0.07 -0.04 2.71 2.80 2khcA5 ASP 572 HB3 0.03 0.05 0.15 -0.04 2.70 2.89 2khcA5 SER 573 H 0.05 0.02 -0.74 -0.55 8.46 7.24 2khcA5 SER 573 HA 0.05 0.05 0.26 -0.75 4.49 4.10 2khcA5 SER 573 HB2 0.04 -0.07 0.01 -0.04 3.95 3.89 2khcA5 SER 573 HB3 0.06 0.13 -0.16 -0.04 3.93 3.91 2khcA5 ALA 574 H 0.12 0.55 -0.40 -0.55 8.40 8.12 2khcA5 ALA 574 HA 0.15 0.15 0.35 -0.75 4.34 4.24 2khcA5 ALA 574 HB3 0.32 0.02 -0.07 -0.04 1.41 1.64 2khcA5 GLN 575 H 0.12 0.13 -0.23 -0.55 8.47 7.95 2khcA5 GLN 575 HA 0.09 0.01 0.32 -0.75 4.36 4.02 2khcA5 GLN 575 HB2 0.05 0.18 0.22 -0.04 2.15 2.56 2khcA5 GLN 575 HB3 0.03 -0.05 -0.00 -0.04 2.02 1.96 2khcA5 GLN 575 HG2 0.02 -0.06 0.02 -0.04 2.40 2.34 2khcA5 GLN 575 HG3 0.08 0.00 0.07 -0.04 2.39 2.50 2khcA5 GLN 575 HE21 0.04 0.24 0.01 -0.04 6.97 7.22 2khcA5 GLN 575 HE22 0.03 -0.06 0.03 -0.04 7.69 7.64 2khcA5 VAL 576 H 0.07 0.59 -0.19 -0.55 8.24 8.16 2khcA5 VAL 576 HA 0.04 -0.03 0.34 -0.75 4.13 3.72 2khcA5 VAL 576 HB 0.05 0.20 0.06 -0.04 2.12 2.39 2khcA5 VAL 576 HG13 0.04 -0.01 -0.03 -0.04 0.97 0.92 2khcA5 VAL 576 HG23 0.04 -0.04 -0.08 -0.04 0.95 0.83 2khcA5 ALA 577 H 0.08 0.39 -0.35 -0.55 8.40 7.97 2khcA5 ALA 577 HA 0.09 0.02 0.36 -0.75 4.34 4.05 2khcA5 ALA 577 HB3 0.11 0.01 0.14 -0.04 1.41 1.62 2khcA5 ILE 578 H 0.06 0.36 -0.32 -0.55 8.25 7.81 2khcA5 ILE 578 HA -0.04 0.14 0.45 -0.75 4.18 3.98 2khcA5 ILE 578 HB -0.03 -0.08 -0.11 -0.04 1.89 1.62 2khcA5 ILE 578 HG12 0.29 0.19 -0.00 -0.04 1.49 1.92 2khcA5 ILE 578 HG13 0.07 0.15 0.27 -0.04 1.21 1.66 2khcA5 ILE 578 HG23 -0.23 -0.02 -0.19 -0.04 0.93 0.46 2khcA5 ILE 578 HD13 -0.20 -0.07 -0.30 -0.04 0.88 0.27 2khcA5 LYS 579 H 0.03 0.48 0.05 -0.55 8.42 8.42 2khcA5 LYS 579 HA 0.01 0.07 0.44 -0.75 4.32 4.09 2khcA5 LYS 579 HB2 0.02 0.03 -0.07 -0.04 1.87 1.80 2khcA5 LYS 579 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 2khcA5 LYS 579 HG2 0.01 -0.09 -0.02 -0.04 1.46 1.32 2khcA5 LYS 579 HG3 0.01 -0.01 0.09 -0.04 1.46 1.51 2khcA5 LYS 579 HD2 0.03 -0.16 -0.58 -0.04 1.69 0.94 2khcA5 LYS 579 HD3 0.03 0.09 0.12 -0.04 1.68 1.88 2khcA5 LYS 579 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 2khcA5 LYS 579 HE3 0.02 0.03 -0.06 -0.04 2.99 2.95 2khcA5 ALA 580 H 0.04 0.37 -0.22 -0.55 8.40 8.05 2khcA5 ALA 580 HA 0.03 0.01 0.48 -0.75 4.34 4.11 2khcA5 ALA 580 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 2khcA5 MET 581 H 0.06 0.24 -0.59 -0.55 8.47 7.63 2khcA5 MET 581 HA 0.05 0.04 0.98 -0.75 4.52 4.83 2khcA5 MET 581 HB2 0.08 -0.07 -0.13 -0.04 2.15 1.99 2khcA5 MET 581 HB3 0.15 0.31 0.13 -0.04 2.03 2.58 2khcA5 MET 581 HG2 0.14 -0.11 -0.08 -0.04 2.63 2.53 2khcA5 MET 581 HG3 0.11 0.61 -0.35 -0.04 2.56 2.90 2khcA5 MET 581 HE3 0.02 -0.05 -0.01 -0.04 2.10 2.02 2khcA5 ASN 582 H 0.04 0.08 0.11 -0.55 8.53 8.21 2khcA5 ASN 582 HA 0.05 0.06 0.45 -0.75 4.76 4.56 2khcA5 ASN 582 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 2khcA5 ASN 582 HB3 -0.00 -0.15 0.11 -0.04 2.79 2.71 2khcA5 ASN 582 HD21 -0.04 -0.07 0.07 -0.04 7.03 6.95 2khcA5 ASN 582 HD22 -0.03 0.41 0.32 -0.04 7.74 8.39 2khcA5 GLY 583 H 0.09 0.06 0.13 -0.55 8.43 8.17 2khcA5 GLY 583 HA2 0.14 0.38 1.01 -0.51 4.01 5.03 2khcA5 GLY 583 HA3 0.25 -0.02 0.26 -0.51 4.01 3.98 2khcA5 PHE 584 H 0.13 -0.03 0.12 -0.55 8.34 8.00 2khcA5 PHE 584 HA 0.07 0.28 1.06 -0.75 4.62 5.28 2khcA5 PHE 584 HB2 0.01 -0.09 -0.19 -0.04 3.15 2.85 2khcA5 PHE 584 HB3 -0.00 -0.02 -0.02 -0.04 3.06 2.97 2khcA5 PHE 584 HD2 0.24 0.00 -0.29 -0.04 7.28 7.19 2khcA5 PHE 584 HE2 0.19 -0.02 -0.09 -0.04 7.38 7.42 2khcA5 PHE 584 HZ 0.12 0.02 -0.06 -0.04 7.32 7.36 2khcA5 GLN 585 H -0.37 0.23 0.04 -0.55 8.47 7.82 2khcA5 GLN 585 HA 0.01 0.20 0.82 -0.75 4.36 4.64 2khcA5 GLN 585 HB2 -0.13 -0.00 0.07 -0.04 2.15 2.05 2khcA5 GLN 585 HB3 -0.08 0.01 -0.03 -0.04 2.02 1.89 2khcA5 GLN 585 HG2 -0.03 0.03 -0.06 -0.04 2.40 2.30 2khcA5 GLN 585 HG3 -0.02 -0.01 -0.06 -0.04 2.39 2.26 2khcA5 GLN 585 HE21 -0.03 -0.10 -0.22 -0.04 6.97 6.58 2khcA5 GLN 585 HE22 -0.02 0.06 -0.10 -0.04 7.69 7.59 2khcA5 VAL 586 H 0.10 0.47 0.24 -0.55 8.24 8.51 2khcA5 VAL 586 HA 0.09 0.20 0.80 -0.75 4.13 4.47 2khcA5 VAL 586 HB 0.13 -0.09 -0.21 -0.04 2.12 1.90 2khcA5 VAL 586 HG13 0.14 -0.01 0.01 -0.04 0.97 1.08 2khcA5 VAL 586 HG23 0.42 0.08 -0.23 -0.04 0.95 1.18 2khcA5 GLY 587 H 0.05 0.16 0.08 -0.55 8.43 8.18 2khcA5 GLY 587 HA2 0.02 0.07 0.28 -0.51 4.01 3.87 2khcA5 GLY 587 HA3 0.03 0.04 0.37 -0.51 4.01 3.93 2khcA5 THR 588 H 0.05 -0.02 -0.69 -0.55 8.28 7.08 2khcA5 THR 588 HA 0.04 0.18 0.73 -0.75 4.39 4.58 2khcA5 THR 588 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 2khcA5 THR 588 HG23 0.02 0.02 -0.00 -0.04 1.22 1.22 2khcA5 LYS 589 H 0.07 0.39 -0.04 -0.55 8.42 8.29 2khcA5 LYS 589 HA 0.28 0.09 0.51 -0.75 4.32 4.45 2khcA5 LYS 589 HB2 0.14 -0.19 -0.33 -0.04 1.87 1.45 2khcA5 LYS 589 HB3 0.28 -0.02 -0.10 -0.04 1.79 1.91 2khcA5 LYS 589 HG2 -0.11 0.03 0.06 -0.04 1.46 1.39 2khcA5 LYS 589 HG3 0.04 0.28 0.30 -0.04 1.46 2.04 2khcA5 LYS 589 HD2 -0.06 0.05 0.04 -0.04 1.69 1.69 2khcA5 LYS 589 HD3 0.03 -0.12 -0.08 -0.04 1.68 1.46 2khcA5 LYS 589 HE2 -0.12 -0.00 0.03 -0.04 2.99 2.85 2khcA5 LYS 589 HE3 -0.06 -0.10 -0.09 -0.04 2.99 2.70 2khcA5 ARG 590 H -0.10 0.20 0.14 -0.55 8.46 8.15 2khcA5 ARG 590 HA -0.09 0.46 1.27 -0.75 4.34 5.23 2khcA5 ARG 590 HB2 -0.09 -0.03 0.02 -0.04 1.90 1.75 2khcA5 ARG 590 HB3 -0.23 0.01 0.07 -0.04 1.80 1.60 2khcA5 ARG 590 HG2 -0.09 -0.06 0.08 -0.04 1.67 1.56 2khcA5 ARG 590 HG3 -0.05 0.02 0.02 -0.04 1.67 1.62 2khcA5 ARG 590 HD2 -0.09 -0.00 -0.03 -0.04 3.22 3.06 2khcA5 ARG 590 HD3 -0.04 -0.00 0.00 -0.04 3.22 3.14 2khcA5 LEU 591 H -0.08 0.22 0.25 -0.55 8.37 8.22 2khcA5 LEU 591 HA -0.18 0.12 0.52 -0.75 4.35 4.06 2khcA5 LEU 591 HB2 0.16 0.09 0.21 -0.04 1.64 2.06 2khcA5 LEU 591 HB3 0.06 -0.20 0.08 -0.04 1.64 1.54 2khcA5 LEU 591 HG -0.11 -0.07 0.03 -0.04 1.64 1.46 2khcA5 LEU 591 HD13 0.11 0.01 -0.17 -0.04 0.93 0.83 2khcA5 LEU 591 HD23 -0.03 0.02 -0.35 -0.04 0.89 0.49 2khcA5 LYS 592 H -0.25 0.22 -0.03 -0.55 8.42 7.81 2khcA5 LYS 592 HA -0.09 0.17 0.69 -0.75 4.32 4.34 2khcA5 LYS 592 HB2 -0.51 0.12 0.22 -0.04 1.87 1.66 2khcA5 LYS 592 HB3 0.06 -0.01 0.08 -0.04 1.79 1.89 2khcA5 LYS 592 HG2 0.06 0.00 -0.00 -0.04 1.46 1.47 2khcA5 LYS 592 HG3 -0.07 0.03 0.01 -0.04 1.46 1.39 2khcA5 LYS 592 HD2 -0.04 0.00 0.05 -0.04 1.69 1.67 2khcA5 LYS 592 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 2khcA5 LYS 592 HE2 -0.30 0.02 -0.05 -0.04 2.99 2.62 2khcA5 LYS 592 HE3 -0.38 0.07 0.16 -0.04 2.99 2.80 2khcA5 VAL 593 H 0.01 0.28 0.16 -0.55 8.24 8.14 2khcA5 VAL 593 HA 0.09 0.04 0.72 -0.75 4.13 4.23 2khcA5 VAL 593 HB 0.09 -0.12 0.00 -0.04 2.12 2.05 2khcA5 VAL 593 HG13 0.03 0.06 -0.02 -0.04 0.97 1.01 2khcA5 VAL 593 HG23 0.02 0.12 -0.21 -0.04 0.95 0.84 2khcA5 GLN 594 H 0.11 0.48 0.19 -0.55 8.47 8.71 2khcA5 GLN 594 HA 0.03 0.13 0.84 -0.75 4.36 4.61 2khcA5 GLN 594 HB2 0.11 0.15 0.31 -0.04 2.15 2.68 2khcA5 GLN 594 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 2khcA5 GLN 594 HG2 0.13 -0.06 -0.27 -0.04 2.40 2.16 2khcA5 GLN 594 HG3 0.11 -0.01 0.00 -0.04 2.39 2.45 2khcA5 GLN 594 HE21 0.04 0.06 -0.33 -0.04 6.97 6.70 2khcA5 GLN 594 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.62 2khcA5 LEU 595 H -0.01 0.22 0.06 -0.55 8.37 8.09 2khcA5 LEU 595 HA -0.09 0.09 0.54 -0.75 4.35 4.13 2khcA5 LEU 595 HB2 -0.05 0.04 -0.11 -0.04 1.64 1.48 2khcA5 LEU 595 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 2khcA5 LEU 595 HG -0.05 -0.04 -0.25 -0.04 1.64 1.25 2khcA5 LEU 595 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2khcA5 LEU 595 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 2khcA5 LYS 596 H -0.10 0.47 0.16 -0.55 8.42 8.40 2khcA5 LYS 596 HA -0.03 0.02 0.67 -0.75 4.32 4.22 2khcA5 LYS 596 HB2 -0.03 -0.10 0.03 -0.04 1.87 1.73 2khcA5 LYS 596 HB3 -0.03 0.12 -0.21 -0.04 1.79 1.63 2khcA5 LYS 596 HG2 -0.06 0.15 0.22 -0.04 1.46 1.73 2khcA5 LYS 596 HG3 -0.02 -0.09 -0.06 -0.04 1.46 1.25 2khcA5 LYS 596 HD2 -0.00 0.06 -0.12 -0.04 1.69 1.59 2khcA5 LYS 596 HD3 -0.03 0.02 -0.34 -0.04 1.68 1.29 2khcA5 LYS 596 HE2 0.12 0.02 -0.13 -0.04 2.99 2.96 2khcA5 LYS 596 HE3 0.06 -0.03 -0.16 -0.04 2.99 2.81 2khcA5 LYS 597 H -0.02 0.24 0.04 -0.55 8.42 8.12 2khcA5 LYS 597 HA -0.01 0.29 0.73 -0.75 4.32 4.57 2khcA5 LYS 597 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 2khcA5 LYS 597 HB3 0.01 0.24 0.23 -0.04 1.79 2.23 2khcA5 LYS 597 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.29 2khcA5 LYS 597 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 2khcA5 LYS 597 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2khcA5 LYS 597 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2khcA5 LYS 597 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2khcA5 LYS 597 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94