============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 1 0.900 8.949 25.054 198.015 -99.200 -91.000 PHE 6 1.000 -0.213 13.794 188.422 -99.200 -91.000 PHE 12 1.000 4.419 3.076 176.671 -99.200 -91.000 TYR 17 0.840 3.512 -0.581 171.504 -99.200 -91.000 HIS 22 0.900 1.206 -4.715 180.138 -99.200 -91.000 HIS 40 0.900 6.199 30.343 199.736 -99.200 -91.000 PHE 41 1.000 1.424 24.382 195.631 -99.200 -91.000 TYR 45 0.840 2.160 14.556 183.356 -99.200 -91.000 TYR 47 0.840 4.517 9.907 179.198 -99.200 -91.000 TRP 60 1.040 2.011 3.877 173.402 -99.200 -91.000 TRP6 60 1.020 -0.265 4.295 173.916 -99.200 -91.000 HIS 61 0.900 3.026 11.617 171.729 -99.200 -91.000 TYR 63 0.840 -2.600 14.281 175.931 -99.200 -91.000 PHE 71 1.000 -6.822 25.043 190.513 -99.200 -91.000 PHE 73 1.000 -0.485 20.688 186.345 -99.200 -91.000 PHE 76 1.000 -1.710 19.437 194.490 -99.200 -91.000 PHE 87 1.000 -6.095 20.582 186.855 -99.200 -91.000 TRP 93 1.040 1.577 4.412 169.150 -99.200 -91.000 TRP6 93 1.020 1.253 4.276 166.843 -99.200 -91.000 HIS 94 0.900 1.816 8.793 164.859 -99.200 -91.000 TYR 95 0.840 -0.701 13.438 169.380 -99.200 -91.000 TYR 98 0.840 -6.854 11.428 171.088 -99.200 -91.000 TYR 105 0.840 -10.003 12.243 190.861 -99.200 -91.000 TRP 108 1.040 -11.067 23.999 194.812 -99.200 -91.000 TRP6 108 1.020 -12.754 22.641 195.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kbhG1 HIS 482 HA -0.07 -0.00 0.17 -0.75 4.63 3.97 3kbhG1 HIS 482 HB2 -0.18 0.40 0.07 -0.04 3.26 3.51 3kbhG1 HIS 482 HB3 -0.14 -0.06 -0.00 -0.04 3.20 2.95 3kbhG1 HIS 482 HD2 0.02 -0.01 -0.10 -0.04 6.97 6.83 3kbhG1 HIS 482 HE1 0.04 -0.07 -0.45 -0.04 7.75 7.23 3kbhG1 THR 483 H 0.29 0.30 0.15 -0.55 8.28 8.46 3kbhG1 THR 483 HA -0.11 0.19 1.03 -0.75 4.39 4.75 3kbhG1 THR 483 HB 0.03 0.03 -0.01 -0.04 4.32 4.33 3kbhG1 THR 483 HG23 0.14 -0.04 0.12 -0.04 1.22 1.40 3kbhG1 ASP 484 H -0.15 0.16 0.13 -0.55 8.40 8.00 3kbhG1 ASP 484 HA 0.04 0.15 0.89 -0.75 4.63 4.95 3kbhG1 ASP 484 HB2 -0.02 -0.06 0.03 -0.04 2.71 2.63 3kbhG1 ASP 484 HB3 -0.03 0.03 -0.00 -0.04 2.70 2.66 3kbhG1 ILE 485 H -0.09 0.34 0.18 -0.55 8.25 8.13 3kbhG1 ILE 485 HA -0.06 0.16 0.89 -0.75 4.18 4.42 3kbhG1 ILE 485 HB -0.34 -0.07 0.21 -0.04 1.89 1.64 3kbhG1 ILE 485 HG12 -0.04 0.08 -0.26 -0.04 1.49 1.23 3kbhG1 ILE 485 HG13 -0.07 -0.00 -0.68 -0.04 1.21 0.41 3kbhG1 ILE 485 HG23 -0.22 -0.01 -0.24 -0.04 0.93 0.42 3kbhG1 ILE 485 HD13 -0.14 -0.02 -0.17 -0.04 0.88 0.51 3kbhG1 ASN 486 H -0.03 0.16 0.05 -0.55 8.53 8.17 3kbhG1 ASN 486 HA 0.00 0.10 0.75 -0.75 4.76 4.86 3kbhG1 ASN 486 HB2 -0.01 -0.07 0.15 -0.04 2.88 2.91 3kbhG1 ASN 486 HB3 -0.02 0.02 0.00 -0.04 2.79 2.75 3kbhG1 ASN 486 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 3kbhG1 ASN 486 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.64 3kbhG1 PHE 487 H 0.16 0.76 0.36 -0.55 8.34 9.06 3kbhG1 PHE 487 HA 0.01 0.22 1.05 -0.75 4.62 5.15 3kbhG1 PHE 487 HB2 -0.05 -0.04 0.04 -0.04 3.15 3.06 3kbhG1 PHE 487 HB3 0.09 0.12 0.22 -0.04 3.06 3.45 3kbhG1 PHE 487 HD2 0.20 0.01 -0.09 -0.04 7.28 7.35 3kbhG1 PHE 487 HE2 -0.00 -0.01 -0.17 -0.04 7.38 7.15 3kbhG1 PHE 487 HZ 0.06 -0.03 -0.29 -0.04 7.32 7.02 3kbhG1 THR 488 H -0.07 0.50 0.21 -0.55 8.28 8.37 3kbhG1 THR 488 HA -0.23 0.31 0.60 -0.75 4.39 4.32 3kbhG1 THR 488 HB -0.10 0.01 -0.12 -0.04 4.32 4.07 3kbhG1 THR 488 HG23 -0.08 -0.03 -0.16 -0.04 1.22 0.91 3kbhG1 ALA 489 H -0.14 0.61 0.27 -0.55 8.40 8.59 3kbhG1 ALA 489 HA -0.07 0.29 0.86 -0.75 4.34 4.67 3kbhG1 ALA 489 HB3 0.09 -0.01 0.04 -0.04 1.41 1.48 3kbhG1 THR 490 H -0.06 0.59 0.17 -0.55 8.28 8.44 3kbhG1 THR 490 HA -0.08 0.13 1.03 -0.75 4.39 4.71 3kbhG1 THR 490 HB -0.08 -0.05 0.12 -0.04 4.32 4.26 3kbhG1 THR 490 HG23 -0.11 -0.01 -0.09 -0.04 1.22 0.98 3kbhG1 ALA 491 H -0.14 0.89 0.42 -0.55 8.40 9.02 3kbhG1 ALA 491 HA -0.27 0.20 1.08 -0.75 4.34 4.60 3kbhG1 ALA 491 HB3 -0.24 0.00 0.00 -0.04 1.41 1.13 3kbhG1 SER 492 H -0.49 0.52 0.30 -0.55 8.46 8.25 3kbhG1 SER 492 HA -0.60 0.22 0.83 -0.75 4.49 4.19 3kbhG1 SER 492 HB2 -0.31 0.04 0.11 -0.04 3.95 3.76 3kbhG1 SER 492 HB3 -0.28 0.07 0.07 -0.04 3.93 3.75 3kbhG1 PHE 493 H -0.15 0.36 0.20 -0.55 8.34 8.19 3kbhG1 PHE 493 HA -0.37 -0.17 1.16 -0.75 4.62 4.49 3kbhG1 PHE 493 HB2 -0.35 0.03 0.05 -0.04 3.15 2.84 3kbhG1 PHE 493 HB3 -0.86 -0.02 0.04 -0.04 3.06 2.17 3kbhG1 PHE 493 HD2 -0.97 0.04 -0.04 -0.04 7.28 6.26 3kbhG1 PHE 493 HE2 -0.39 0.03 -0.10 -0.04 7.38 6.87 3kbhG1 PHE 493 HZ 0.02 0.04 -0.09 -0.04 7.32 7.24 3kbhG1 GLY 494 H -0.12 0.09 0.16 -0.55 8.43 8.01 3kbhG1 GLY 494 HA2 -0.01 -0.08 0.21 -0.51 4.01 3.62 3kbhG1 GLY 494 HA3 0.10 0.21 0.43 -0.51 4.01 4.23 3kbhG1 GLY 495 H -0.13 0.13 -0.06 -0.55 8.43 7.83 3kbhG1 GLY 495 HA2 -0.39 0.19 0.57 -0.51 4.01 3.88 3kbhG1 GLY 495 HA3 -0.31 0.00 0.38 -0.51 4.01 3.57 3kbhG1 SER 496 H -0.10 0.15 0.12 -0.55 8.46 8.08 3kbhG1 SER 496 HA -0.03 0.14 0.57 -0.75 4.49 4.43 3kbhG1 SER 496 HB2 -0.02 0.03 0.12 -0.04 3.95 4.04 3kbhG1 SER 496 HB3 -0.04 -0.00 0.12 -0.04 3.93 3.97 3kbhG1 CYS 497 H -0.02 0.08 -0.21 -0.55 8.50 7.80 3kbhG1 CYS 497 HA 0.03 0.18 0.50 -0.75 4.58 4.54 3kbhG1 CYS 497 HB2 0.01 0.13 0.03 -0.04 2.97 3.10 3kbhG1 CYS 497 HB3 0.02 -0.06 -0.03 -0.04 2.97 2.86 3kbhG1 TYR 498 H 0.14 0.25 0.02 -0.55 8.29 8.15 3kbhG1 TYR 498 HA 0.12 -0.03 0.63 -0.75 4.56 4.53 3kbhG1 TYR 498 HB2 0.01 0.08 0.03 -0.04 3.06 3.14 3kbhG1 TYR 498 HB3 -0.09 0.06 0.06 -0.04 2.98 2.97 3kbhG1 TYR 498 HD2 -0.05 0.11 -0.31 -0.04 7.15 6.87 3kbhG1 TYR 498 HE2 0.04 0.04 -0.13 -0.04 6.85 6.75 3kbhG1 VAL 499 H 0.62 0.16 -0.07 -0.55 8.24 8.40 3kbhG1 VAL 499 HA -0.23 -0.01 0.26 -0.75 4.13 3.40 3kbhG1 VAL 499 HB -0.20 0.83 0.63 -0.04 2.12 3.34 3kbhG1 VAL 499 HG13 -0.17 -0.01 -0.10 -0.04 0.97 0.64 3kbhG1 VAL 499 HG23 -1.69 -0.03 -0.13 -0.04 0.95 -0.94 3kbhG1 CYS 500 H 0.15 0.17 -0.84 -0.55 8.50 7.43 3kbhG1 CYS 500 HA 0.11 0.05 0.28 -0.75 4.58 4.27 3kbhG1 CYS 500 HB2 0.09 0.05 0.06 -0.04 2.97 3.13 3kbhG1 CYS 500 HB3 0.08 0.03 -0.04 -0.04 2.97 2.99 3kbhG1 LYS 501 H 0.24 0.22 -0.06 -0.55 8.42 8.27 3kbhG1 LYS 501 HA 0.35 0.17 0.46 -0.75 4.32 4.56 3kbhG1 LYS 501 HB2 0.02 0.11 -0.00 -0.04 1.87 1.96 3kbhG1 LYS 501 HB3 0.10 0.05 -0.15 -0.04 1.79 1.74 3kbhG1 LYS 501 HG2 0.05 -0.12 -0.11 -0.04 1.46 1.23 3kbhG1 LYS 501 HG3 -0.00 -0.04 -0.12 -0.04 1.46 1.26 3kbhG1 LYS 501 HD2 -0.02 0.17 -0.05 -0.04 1.69 1.75 3kbhG1 LYS 501 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 3kbhG1 LYS 501 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.87 3kbhG1 LYS 501 HE3 -0.06 -0.11 0.00 -0.04 2.99 2.78 3kbhG1 PRO 502 HA -0.66 -0.09 0.62 -0.51 4.44 3.80 3kbhG1 PRO 502 HB2 -0.48 0.15 -0.07 -0.04 2.28 1.84 3kbhG1 PRO 502 HB3 -0.81 -0.03 0.06 -0.04 2.02 1.20 3kbhG1 PRO 502 HG2 -0.22 0.06 -0.09 -0.04 2.03 1.74 3kbhG1 PRO 502 HG3 -0.30 0.02 -0.05 -0.04 2.03 1.67 3kbhG1 PRO 502 HD2 -0.06 0.14 0.10 -0.04 3.68 3.82 3kbhG1 PRO 502 HD3 -0.49 0.10 -0.05 -0.04 3.65 3.16 3kbhG1 HIS 503 H -0.30 0.24 0.30 -0.55 8.41 8.10 3kbhG1 HIS 503 HA -0.14 0.01 0.34 -0.75 4.63 4.09 3kbhG1 HIS 503 HB2 -0.20 -0.26 -0.32 -0.04 3.26 2.44 3kbhG1 HIS 503 HB3 -0.26 -0.10 -0.26 -0.04 3.20 2.55 3kbhG1 HIS 503 HD2 -0.06 0.20 -0.36 -0.04 6.97 6.70 3kbhG1 HIS 503 HE1 -0.05 0.00 -0.09 -0.04 7.75 7.56 3kbhG1 GLN 504 H -0.20 0.13 0.05 -0.55 8.47 7.90 3kbhG1 GLN 504 HA -0.06 0.22 0.63 -0.75 4.36 4.40 3kbhG1 GLN 504 HB2 -0.05 0.09 -0.07 -0.04 2.15 2.08 3kbhG1 GLN 504 HB3 -0.22 -0.08 -0.03 -0.04 2.02 1.65 3kbhG1 GLN 504 HG2 -0.12 0.03 -0.26 -0.04 2.40 2.00 3kbhG1 GLN 504 HG3 -0.08 0.05 -0.03 -0.04 2.39 2.28 3kbhG1 GLN 504 HE21 -0.09 0.01 -0.06 -0.04 6.97 6.79 3kbhG1 GLN 504 HE22 -0.08 0.02 -0.08 -0.04 7.69 7.51 3kbhG1 VAL 505 H -0.08 0.24 0.03 -0.55 8.24 7.87 3kbhG1 VAL 505 HA -0.14 0.23 0.72 -0.75 4.13 4.19 3kbhG1 VAL 505 HB -0.16 0.02 0.03 -0.04 2.12 1.97 3kbhG1 VAL 505 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 3kbhG1 VAL 505 HG23 -0.04 0.00 -0.25 -0.04 0.95 0.62 3kbhG1 ASN 506 H -0.09 0.30 0.19 -0.55 8.53 8.38 3kbhG1 ASN 506 HA -0.03 0.08 0.75 -0.75 4.76 4.81 3kbhG1 ASN 506 HB2 -0.06 -0.05 0.15 -0.04 2.88 2.88 3kbhG1 ASN 506 HB3 -0.03 0.07 -0.01 -0.04 2.79 2.77 3kbhG1 ASN 506 HD21 -0.06 -0.00 -0.02 -0.04 7.03 6.90 3kbhG1 ASN 506 HD22 -0.05 0.00 -0.02 -0.04 7.74 7.63 3kbhG1 ILE 507 H 0.01 0.20 0.24 -0.55 8.25 8.15 3kbhG1 ILE 507 HA -0.03 0.28 1.01 -0.75 4.18 4.69 3kbhG1 ILE 507 HB 0.11 -0.06 0.15 -0.04 1.89 2.05 3kbhG1 ILE 507 HG12 0.06 -0.02 -0.09 -0.04 1.49 1.40 3kbhG1 ILE 507 HG13 0.02 -0.02 -0.29 -0.04 1.21 0.87 3kbhG1 ILE 507 HG23 0.22 -0.00 -0.07 -0.04 0.93 1.03 3kbhG1 ILE 507 HD13 0.08 0.04 0.14 -0.04 0.88 1.09 3kbhG1 SER 508 H -0.01 0.56 0.24 -0.55 8.46 8.71 3kbhG1 SER 508 HA 0.09 0.22 0.84 -0.75 4.49 4.88 3kbhG1 SER 508 HB2 0.00 0.02 -0.51 -0.04 3.95 3.43 3kbhG1 SER 508 HB3 -0.01 -0.09 -0.04 -0.04 3.93 3.74 3kbhG1 LEU 509 H 0.11 0.71 0.11 -0.55 8.37 8.75 3kbhG1 LEU 509 HA 0.17 0.15 0.92 -0.75 4.35 4.83 3kbhG1 LEU 509 HB2 0.12 0.02 -0.18 -0.04 1.64 1.55 3kbhG1 LEU 509 HB3 0.08 0.02 -0.18 -0.04 1.64 1.52 3kbhG1 LEU 509 HG 0.13 -0.05 -0.20 -0.04 1.64 1.48 3kbhG1 LEU 509 HD13 0.05 0.02 -0.09 -0.04 0.93 0.87 3kbhG1 LEU 509 HD23 0.17 0.02 -0.28 -0.04 0.89 0.76 3kbhG1 ASN 510 H 0.04 0.66 0.16 -0.55 8.53 8.85 3kbhG1 ASN 510 HA 0.01 -0.01 0.36 -0.75 4.76 4.37 3kbhG1 ASN 510 HB2 0.02 0.14 0.08 -0.04 2.88 3.07 3kbhG1 ASN 510 HB3 0.01 -0.01 0.27 -0.04 2.79 3.01 3kbhG1 ASN 510 HD21 -0.02 -0.36 0.13 -0.04 7.03 6.74 3kbhG1 ASN 510 HD22 -0.01 0.02 0.14 -0.04 7.74 7.85 3kbhG1 GLY 511 H 0.01 0.07 -0.25 -0.55 8.43 7.71 3kbhG1 GLY 511 HA2 -0.00 -0.03 0.28 -0.51 4.01 3.75 3kbhG1 GLY 511 HA3 0.00 0.10 0.33 -0.51 4.01 3.93 3kbhG1 ASN 512 H 0.03 0.51 -0.50 -0.55 8.53 8.02 3kbhG1 ASN 512 HA 0.02 0.15 0.75 -0.75 4.76 4.93 3kbhG1 ASN 512 HB2 0.03 0.10 0.15 -0.04 2.88 3.12 3kbhG1 ASN 512 HB3 0.02 -0.07 0.20 -0.04 2.79 2.90 3kbhG1 ASN 512 HD21 0.00 -0.00 -0.06 -0.04 7.03 6.93 3kbhG1 ASN 512 HD22 0.01 0.05 -0.50 -0.04 7.74 7.25 3kbhG1 THR 513 H 0.03 0.14 0.19 -0.55 8.28 8.09 3kbhG1 THR 513 HA 0.06 0.15 0.52 -0.75 4.39 4.38 3kbhG1 THR 513 HB 0.04 -0.01 0.15 -0.04 4.32 4.46 3kbhG1 THR 513 HG23 0.02 0.01 0.02 -0.04 1.22 1.24 3kbhG1 SER 514 H 0.05 0.22 0.03 -0.55 8.46 8.22 3kbhG1 SER 514 HA 0.10 0.05 0.45 -0.75 4.49 4.34 3kbhG1 SER 514 HB2 0.05 0.13 0.15 -0.04 3.95 4.23 3kbhG1 SER 514 HB3 0.04 0.14 0.14 -0.04 3.93 4.20 3kbhG1 VAL 515 H 0.16 0.34 0.13 -0.55 8.24 8.32 3kbhG1 VAL 515 HA 0.08 0.14 0.80 -0.75 4.13 4.40 3kbhG1 VAL 515 HB 0.09 -0.02 -0.30 -0.04 2.12 1.85 3kbhG1 VAL 515 HG13 0.17 -0.02 -0.17 -0.04 0.97 0.90 3kbhG1 VAL 515 HG23 0.06 0.03 0.00 -0.04 0.95 1.01 3kbhG1 CYS 516 H 0.07 0.19 0.12 -0.55 8.50 8.33 3kbhG1 CYS 516 HA 0.07 0.14 1.11 -0.75 4.58 5.15 3kbhG1 CYS 516 HB2 0.03 -0.05 0.10 -0.04 2.97 3.01 3kbhG1 CYS 516 HB3 0.02 0.15 -0.04 -0.04 2.97 3.06 3kbhG1 VAL 517 H 0.09 0.49 0.29 -0.55 8.24 8.56 3kbhG1 VAL 517 HA 0.12 0.01 0.44 -0.75 4.13 3.94 3kbhG1 VAL 517 HB 0.04 0.12 0.07 -0.04 2.12 2.31 3kbhG1 VAL 517 HG13 0.08 -0.06 -0.14 -0.04 0.97 0.82 3kbhG1 VAL 517 HG23 0.45 0.01 -0.05 -0.04 0.95 1.31 3kbhG1 ARG 518 H 0.05 0.08 0.18 -0.55 8.46 8.22 3kbhG1 ARG 518 HA 0.01 0.25 0.93 -0.75 4.34 4.77 3kbhG1 ARG 518 HB2 0.02 -0.00 0.05 -0.04 1.90 1.92 3kbhG1 ARG 518 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 3kbhG1 ARG 518 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 3kbhG1 ARG 518 HG3 0.03 0.11 -0.37 -0.04 1.67 1.39 3kbhG1 ARG 518 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.19 3kbhG1 ARG 518 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 3kbhG1 THR 519 H 0.02 0.05 -0.01 -0.55 8.28 7.79 3kbhG1 THR 519 HA -0.02 0.18 0.99 -0.75 4.39 4.78 3kbhG1 THR 519 HB -0.01 0.03 -0.00 -0.04 4.32 4.30 3kbhG1 THR 519 HG23 0.03 -0.03 0.02 -0.04 1.22 1.21 3kbhG1 SER 520 H -0.03 0.11 0.02 -0.55 8.46 8.01 3kbhG1 SER 520 HA -0.10 -0.00 0.14 -0.75 4.49 3.77 3kbhG1 SER 520 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 3kbhG1 SER 520 HB3 0.02 0.01 -0.01 -0.04 3.93 3.91 3kbhG1 HIS 521 H -0.02 -0.02 0.11 -0.55 8.41 7.94 3kbhG1 HIS 521 HA -0.20 -0.09 0.37 -0.75 4.63 3.95 3kbhG1 HIS 521 HB2 -0.07 0.05 0.12 -0.04 3.26 3.32 3kbhG1 HIS 521 HB3 -0.07 -0.06 0.18 -0.04 3.20 3.20 3kbhG1 HIS 521 HD2 -0.19 -0.02 -0.04 -0.04 6.97 6.68 3kbhG1 HIS 521 HE1 -0.02 -0.05 0.02 -0.04 7.75 7.65 3kbhG1 PHE 522 H 0.42 0.11 0.10 -0.55 8.34 8.42 3kbhG1 PHE 522 HA 0.31 0.11 0.63 -0.75 4.62 4.92 3kbhG1 PHE 522 HB2 0.10 0.18 0.20 -0.04 3.15 3.59 3kbhG1 PHE 522 HB3 0.09 0.02 -0.13 -0.04 3.06 3.00 3kbhG1 PHE 522 HD2 0.11 0.01 -0.19 -0.04 7.28 7.17 3kbhG1 PHE 522 HE2 0.19 0.01 -0.14 -0.04 7.38 7.40 3kbhG1 PHE 522 HZ 0.03 -0.01 -0.36 -0.04 7.32 6.94 3kbhG1 SER 523 H 0.03 0.48 0.22 -0.55 8.46 8.64 3kbhG1 SER 523 HA -0.15 0.07 0.44 -0.75 4.49 4.10 3kbhG1 SER 523 HB2 0.08 -0.12 0.02 -0.04 3.95 3.89 3kbhG1 SER 523 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 3kbhG1 ILE 524 H -0.36 0.23 0.14 -0.55 8.25 7.71 3kbhG1 ILE 524 HA -0.31 0.26 1.07 -0.75 4.18 4.45 3kbhG1 ILE 524 HB -0.88 -0.02 -0.13 -0.04 1.89 0.82 3kbhG1 ILE 524 HG12 -0.45 0.17 0.14 -0.04 1.49 1.30 3kbhG1 ILE 524 HG13 -1.18 -0.02 -0.06 -0.04 1.21 -0.10 3kbhG1 ILE 524 HG23 -0.64 -0.01 -0.05 -0.04 0.93 0.19 3kbhG1 ILE 524 HD13 -0.37 -0.01 -0.18 -0.04 0.88 0.28 3kbhG1 ARG 525 H -0.06 0.68 0.38 -0.55 8.46 8.91 3kbhG1 ARG 525 HA 0.15 0.16 0.89 -0.75 4.34 4.78 3kbhG1 ARG 525 HB2 0.07 0.04 0.03 -0.04 1.90 2.00 3kbhG1 ARG 525 HB3 0.01 0.00 -0.22 -0.04 1.80 1.55 3kbhG1 ARG 525 HG2 0.02 -0.04 0.08 -0.04 1.67 1.68 3kbhG1 ARG 525 HG3 0.02 0.00 -0.27 -0.04 1.67 1.38 3kbhG1 ARG 525 HD2 -0.01 -0.05 -0.11 -0.04 3.22 3.00 3kbhG1 ARG 525 HD3 0.00 0.05 -0.11 -0.04 3.22 3.12 3kbhG1 TYR 526 H 0.37 0.19 0.15 -0.55 8.29 8.44 3kbhG1 TYR 526 HA 0.22 0.33 1.18 -0.75 4.56 5.53 3kbhG1 TYR 526 HB2 0.38 0.02 0.05 -0.04 3.06 3.47 3kbhG1 TYR 526 HB3 0.09 -0.04 0.19 -0.04 2.98 3.19 3kbhG1 TYR 526 HD2 -0.15 0.10 0.02 -0.04 7.15 7.08 3kbhG1 TYR 526 HE2 -0.10 0.00 -0.04 -0.04 6.85 6.67 3kbhG1 ILE 527 H -0.13 0.25 -0.00 -0.55 8.25 7.81 3kbhG1 ILE 527 HA -0.27 0.16 0.94 -0.75 4.18 4.26 3kbhG1 ILE 527 HB -0.14 -0.07 -0.03 -0.04 1.89 1.60 3kbhG1 ILE 527 HG12 -0.07 0.06 -0.08 -0.04 1.49 1.36 3kbhG1 ILE 527 HG13 -0.06 -0.08 -0.27 -0.04 1.21 0.77 3kbhG1 ILE 527 HG23 -0.12 0.00 -0.18 -0.04 0.93 0.59 3kbhG1 ILE 527 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.71 3kbhG1 TYR 528 H -0.22 0.21 0.18 -0.55 8.29 7.91 3kbhG1 TYR 528 HA -0.26 0.28 1.03 -0.75 4.56 4.85 3kbhG1 TYR 528 HB2 -0.24 0.08 0.05 -0.04 3.06 2.91 3kbhG1 TYR 528 HB3 -0.14 -0.04 0.21 -0.04 2.98 2.97 3kbhG1 TYR 528 HD2 0.06 0.11 0.09 -0.04 7.15 7.36 3kbhG1 TYR 528 HE2 0.13 0.04 -0.02 -0.04 6.85 6.97 3kbhG1 ASN 529 H -0.10 0.71 0.35 -0.55 8.53 8.94 3kbhG1 ASN 529 HA -0.28 0.18 1.02 -0.75 4.76 4.93 3kbhG1 ASN 529 HB2 -0.12 -0.03 0.08 -0.04 2.88 2.77 3kbhG1 ASN 529 HB3 -0.13 0.02 -0.05 -0.04 2.79 2.59 3kbhG1 ASN 529 HD21 -0.08 0.00 -0.11 -0.04 7.03 6.80 3kbhG1 ASN 529 HD22 -0.09 -0.02 -0.11 -0.04 7.74 7.49 3kbhG1 ARG 530 H -0.28 0.20 0.19 -0.55 8.46 8.02 3kbhG1 ARG 530 HA -0.05 0.18 0.86 -0.75 4.34 4.57 3kbhG1 ARG 530 HB2 -0.03 -0.01 0.15 -0.04 1.90 1.96 3kbhG1 ARG 530 HB3 0.27 0.00 -0.03 -0.04 1.80 2.01 3kbhG1 ARG 530 HG2 0.14 0.03 -0.05 -0.04 1.67 1.75 3kbhG1 ARG 530 HG3 -0.46 0.04 0.01 -0.04 1.67 1.22 3kbhG1 ARG 530 HD2 0.06 -0.03 0.05 -0.04 3.22 3.25 3kbhG1 ARG 530 HD3 0.09 -0.06 0.08 -0.04 3.22 3.28 3kbhG1 VAL 531 H -0.11 0.84 0.40 -0.55 8.24 8.83 3kbhG1 VAL 531 HA -0.03 0.07 0.83 -0.75 4.13 4.24 3kbhG1 VAL 531 HB -0.06 0.10 0.00 -0.04 2.12 2.12 3kbhG1 VAL 531 HG13 -0.08 -0.01 -0.01 -0.04 0.97 0.82 3kbhG1 VAL 531 HG23 -0.20 -0.01 0.11 -0.04 0.95 0.81 3kbhG1 LYS 532 H 0.01 0.13 0.16 -0.55 8.42 8.17 3kbhG1 LYS 532 HA 0.07 -0.05 0.37 -0.75 4.32 3.95 3kbhG1 LYS 532 HB2 0.02 0.03 0.07 -0.04 1.87 1.95 3kbhG1 LYS 532 HB3 0.03 -0.01 0.05 -0.04 1.79 1.82 3kbhG1 LYS 532 HG2 0.01 0.01 0.19 -0.04 1.46 1.62 3kbhG1 LYS 532 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 3kbhG1 LYS 532 HD2 0.02 0.00 0.03 -0.04 1.69 1.69 3kbhG1 LYS 532 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 3kbhG1 LYS 532 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 3kbhG1 LYS 532 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 3kbhG1 SER 533 H 0.11 -0.09 0.29 -0.55 8.46 8.22 3kbhG1 SER 533 HA 0.09 0.28 1.03 -0.75 4.49 5.13 3kbhG1 SER 533 HB2 0.20 0.13 0.22 -0.04 3.95 4.45 3kbhG1 SER 533 HB3 0.28 0.03 0.15 -0.04 3.93 4.35 3kbhG1 GLY 534 H 0.09 -0.04 0.22 -0.55 8.43 8.15 3kbhG1 GLY 534 HA2 0.05 0.03 0.30 -0.51 4.01 3.87 3kbhG1 GLY 534 HA3 0.05 0.26 0.85 -0.51 4.01 4.67 3kbhG1 SER 535 H 0.11 0.02 0.10 -0.55 8.46 8.15 3kbhG1 SER 535 HA 0.03 0.37 1.02 -0.75 4.49 5.16 3kbhG1 SER 535 HB2 -0.03 0.09 0.10 -0.04 3.95 4.07 3kbhG1 SER 535 HB3 0.01 0.11 -0.05 -0.04 3.93 3.96 3kbhG1 PRO 536 HA 0.05 0.14 0.51 -0.51 4.44 4.62 3kbhG1 PRO 536 HB2 0.02 0.05 0.06 -0.04 2.28 2.37 3kbhG1 PRO 536 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 3kbhG1 PRO 536 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 3kbhG1 PRO 536 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 3kbhG1 PRO 536 HD2 -0.00 0.11 0.13 -0.04 3.68 3.88 3kbhG1 PRO 536 HD3 0.01 0.19 0.28 -0.04 3.65 4.09 3kbhG1 GLY 537 H 0.06 -0.16 -0.95 -0.55 8.43 6.84 3kbhG1 GLY 537 HA2 0.24 0.12 0.48 -0.51 4.01 4.34 3kbhG1 GLY 537 HA3 0.05 -0.04 0.18 -0.51 4.01 3.68 3kbhG1 ASP 538 H 0.20 0.15 0.00 -0.55 8.40 8.21 3kbhG1 ASP 538 HA -0.07 0.01 0.49 -0.75 4.63 4.31 3kbhG1 ASP 538 HB2 0.05 0.07 -0.08 -0.04 2.71 2.72 3kbhG1 ASP 538 HB3 -0.06 0.02 0.07 -0.04 2.70 2.69 3kbhG1 SER 539 H 0.02 0.18 0.17 -0.55 8.46 8.29 3kbhG1 SER 539 HA 0.06 0.04 0.36 -0.75 4.49 4.20 3kbhG1 SER 539 HB2 0.06 -0.03 0.12 -0.04 3.95 4.05 3kbhG1 SER 539 HB3 0.05 -0.11 -0.22 -0.04 3.93 3.61 3kbhG1 SER 540 H -0.01 0.36 -0.89 -0.55 8.46 7.37 3kbhG1 SER 540 HA -0.30 0.15 0.71 -0.75 4.49 4.30 3kbhG1 SER 540 HB2 -0.37 0.08 0.04 -0.04 3.95 3.66 3kbhG1 SER 540 HB3 -0.73 -0.09 0.13 -0.04 3.93 3.21 3kbhG1 TRP 541 H -0.04 -0.11 0.04 -0.55 7.97 7.32 3kbhG1 TRP 541 HA -0.14 0.24 0.95 -0.75 4.62 4.92 3kbhG1 TRP 541 HB2 -0.46 -0.19 0.20 -0.04 3.23 2.74 3kbhG1 TRP 541 HB3 -0.05 0.02 -0.06 -0.04 3.23 3.10 3kbhG1 TRP 541 HD1 -0.32 -0.04 -0.21 -0.04 7.22 6.60 3kbhG1 TRP 541 HE1 -0.36 -0.14 -0.10 -0.04 10.20 9.56 3kbhG1 TRP 541 HE3 0.10 0.11 -0.20 -0.04 7.59 7.55 3kbhG1 TRP 541 HZ2 0.06 -0.30 -0.45 -0.04 7.44 6.71 3kbhG1 TRP 541 HZ3 0.06 0.04 -0.64 -0.04 7.13 6.55 3kbhG1 TRP 541 HH2 0.10 0.17 -0.50 -0.04 7.19 6.92 3kbhG1 HIS 542 H 0.09 0.83 0.36 -0.55 8.41 9.14 3kbhG1 HIS 542 HA 0.22 0.17 0.99 -0.75 4.63 5.25 3kbhG1 HIS 542 HB2 -0.03 -0.04 0.06 -0.04 3.26 3.21 3kbhG1 HIS 542 HB3 0.18 0.04 -0.05 -0.04 3.20 3.32 3kbhG1 HIS 542 HD2 0.18 0.02 -0.13 -0.04 6.97 7.00 3kbhG1 HIS 542 HE1 0.08 0.00 -0.05 -0.04 7.75 7.75 3kbhG1 ILE 543 H -0.69 0.23 0.12 -0.55 8.25 7.36 3kbhG1 ILE 543 HA -0.35 0.36 0.93 -0.75 4.18 4.36 3kbhG1 ILE 543 HB -0.88 -0.03 0.07 -0.04 1.89 1.01 3kbhG1 ILE 543 HG12 -0.05 0.01 0.00 -0.04 1.49 1.42 3kbhG1 ILE 543 HG13 0.03 -0.12 -0.40 -0.04 1.21 0.67 3kbhG1 ILE 543 HG23 -0.14 0.02 -0.23 -0.04 0.93 0.53 3kbhG1 ILE 543 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 3kbhG1 TYR 544 H -0.74 0.58 0.26 -0.55 8.29 7.85 3kbhG1 TYR 544 HA 0.03 0.14 0.73 -0.75 4.56 4.71 3kbhG1 TYR 544 HB2 -0.02 0.06 0.04 -0.04 3.06 3.10 3kbhG1 TYR 544 HB3 0.04 0.01 -0.10 -0.04 2.98 2.88 3kbhG1 TYR 544 HD2 0.02 -0.02 -0.46 -0.04 7.15 6.65 3kbhG1 TYR 544 HE2 0.04 -0.03 -0.11 -0.04 6.85 6.70 3kbhG1 LEU 545 H -0.10 0.21 0.15 -0.55 8.37 8.09 3kbhG1 LEU 545 HA -0.03 0.13 1.31 -0.75 4.35 5.01 3kbhG1 LEU 545 HB2 -0.04 0.17 -0.18 -0.04 1.64 1.54 3kbhG1 LEU 545 HB3 -0.27 -0.10 -0.16 -0.04 1.64 1.07 3kbhG1 LEU 545 HG -0.33 0.16 -0.04 -0.04 1.64 1.39 3kbhG1 LEU 545 HD13 -0.22 -0.01 -0.09 -0.04 0.93 0.57 3kbhG1 LEU 545 HD23 -0.65 -0.03 0.09 -0.04 0.89 0.26 3kbhG1 LYS 546 H 0.10 0.34 0.22 -0.55 8.42 8.52 3kbhG1 LYS 546 HA 0.07 -0.01 0.49 -0.75 4.32 4.12 3kbhG1 LYS 546 HB2 0.04 0.16 0.10 -0.04 1.87 2.12 3kbhG1 LYS 546 HB3 0.04 -0.06 0.21 -0.04 1.79 1.94 3kbhG1 LYS 546 HG2 0.26 -0.05 0.01 -0.04 1.46 1.63 3kbhG1 LYS 546 HG3 0.13 0.02 0.07 -0.04 1.46 1.64 3kbhG1 LYS 546 HD2 0.08 -0.08 -0.05 -0.04 1.69 1.59 3kbhG1 LYS 546 HD3 0.03 0.04 0.00 -0.04 1.68 1.71 3kbhG1 LYS 546 HE2 0.00 0.06 0.03 -0.04 2.99 3.05 3kbhG1 LYS 546 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 3kbhG1 SER 547 H 0.02 0.02 0.18 -0.55 8.46 8.13 3kbhG1 SER 547 HA 0.15 0.20 0.85 -0.75 4.49 4.93 3kbhG1 SER 547 HB2 0.01 0.09 0.19 -0.04 3.95 4.20 3kbhG1 SER 547 HB3 0.05 -0.03 0.15 -0.04 3.93 4.06 3kbhG1 GLY 548 H -0.25 0.30 0.11 -0.55 8.43 8.05 3kbhG1 GLY 548 HA2 -0.12 0.01 0.45 -0.51 4.01 3.83 3kbhG1 GLY 548 HA3 -0.20 0.17 0.46 -0.51 4.01 3.92 3kbhG1 THR 549 H -0.29 0.37 0.02 -0.55 8.28 7.83 3kbhG1 THR 549 HA -0.13 -0.01 -0.00 -0.75 4.39 3.49 3kbhG1 THR 549 HB -0.23 -0.10 -0.26 -0.04 4.32 3.69 3kbhG1 THR 549 HG23 -0.06 -0.00 -0.13 -0.04 1.22 0.99 3kbhG1 CYS 550 H -0.46 0.21 -0.18 -0.55 8.50 7.51 3kbhG1 CYS 550 HA -0.11 0.19 0.83 -0.75 4.58 4.73 3kbhG1 CYS 550 HB2 -0.35 -0.05 -0.02 -0.04 2.97 2.51 3kbhG1 CYS 550 HB3 -0.07 0.04 -0.12 -0.04 2.97 2.78 3kbhG1 PRO 551 HA -0.02 0.06 0.25 -0.51 4.44 4.22 3kbhG1 PRO 551 HB2 0.25 -0.09 0.17 -0.04 2.28 2.57 3kbhG1 PRO 551 HB3 0.09 0.02 0.09 -0.04 2.02 2.18 3kbhG1 PRO 551 HG2 0.16 0.01 0.10 -0.04 2.03 2.26 3kbhG1 PRO 551 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 3kbhG1 PRO 551 HD2 -0.01 0.05 0.11 -0.04 3.68 3.79 3kbhG1 PRO 551 HD3 0.04 0.15 0.23 -0.04 3.65 4.03 3kbhG1 PHE 552 H 0.01 0.00 0.03 -0.55 8.34 7.84 3kbhG1 PHE 552 HA 0.15 0.04 0.35 -0.75 4.62 4.41 3kbhG1 PHE 552 HB2 0.18 -0.09 0.07 -0.04 3.15 3.28 3kbhG1 PHE 552 HB3 0.15 0.01 0.11 -0.04 3.06 3.28 3kbhG1 PHE 552 HD2 0.24 -0.03 -0.10 -0.04 7.28 7.35 3kbhG1 PHE 552 HE2 0.38 0.01 -0.13 -0.04 7.38 7.60 3kbhG1 PHE 552 HZ 0.10 -0.00 -0.20 -0.04 7.32 7.18 3kbhG1 SER 553 H 0.35 0.08 0.18 -0.55 8.46 8.52 3kbhG1 SER 553 HA 0.78 0.25 0.70 -0.75 4.49 5.46 3kbhG1 SER 553 HB2 0.22 0.10 -0.13 -0.04 3.95 4.10 3kbhG1 SER 553 HB3 0.22 -0.05 0.06 -0.04 3.93 4.12 3kbhG1 PHE 554 H 0.31 0.06 0.01 -0.55 8.34 8.17 3kbhG1 PHE 554 HA 0.01 0.05 0.20 -0.75 4.62 4.13 3kbhG1 PHE 554 HB2 0.00 0.46 0.42 -0.04 3.15 3.99 3kbhG1 PHE 554 HB3 0.01 -0.05 0.13 -0.04 3.06 3.10 3kbhG1 PHE 554 HD2 -0.26 -0.00 -0.28 -0.04 7.28 6.70 3kbhG1 PHE 554 HE2 -0.40 -0.07 -0.13 -0.04 7.38 6.74 3kbhG1 PHE 554 HZ -0.16 -0.02 -0.12 -0.04 7.32 6.99 3kbhG1 ILE 566 HA -0.08 0.38 0.47 -0.75 4.18 4.20 3kbhG1 ILE 566 HB -0.13 -0.06 0.07 -0.04 1.89 1.73 3kbhG1 ILE 566 HG12 0.05 -0.05 0.14 -0.04 1.49 1.58 3kbhG1 ILE 566 HG13 -0.00 -0.08 0.12 -0.04 1.21 1.21 3kbhG1 ILE 566 HG23 -0.33 -0.01 -0.12 -0.04 0.93 0.43 3kbhG1 ILE 566 HD13 -0.08 -0.01 0.11 -0.04 0.88 0.86 3kbhG1 CYS 567 H -0.23 0.50 0.32 -0.55 8.50 8.54 3kbhG1 CYS 567 HA -0.10 0.14 0.93 -0.75 4.58 4.80 3kbhG1 CYS 567 HB2 -0.11 -0.01 0.01 -0.04 2.97 2.83 3kbhG1 CYS 567 HB3 -0.03 0.02 0.02 -0.04 2.97 2.94 3kbhG1 PHE 568 H 0.12 0.39 0.26 -0.55 8.34 8.56 3kbhG1 PHE 568 HA -0.01 0.26 0.91 -0.75 4.62 5.03 3kbhG1 PHE 568 HB2 0.00 -0.06 0.05 -0.04 3.15 3.10 3kbhG1 PHE 568 HB3 -0.06 -0.04 0.02 -0.04 3.06 2.94 3kbhG1 PHE 568 HD2 -0.02 0.09 -0.08 -0.04 7.28 7.22 3kbhG1 PHE 568 HE2 0.07 -0.01 -0.13 -0.04 7.38 7.27 3kbhG1 PHE 568 HZ 0.08 -0.04 -0.09 -0.04 7.32 7.23 3kbhG1 SER 569 H 0.18 0.23 0.15 -0.55 8.46 8.47 3kbhG1 SER 569 HA 0.10 0.04 0.83 -0.75 4.49 4.71 3kbhG1 SER 569 HB2 0.03 -0.09 -0.59 -0.04 3.95 3.26 3kbhG1 SER 569 HB3 0.02 0.00 -0.05 -0.04 3.93 3.86 3kbhG1 THR 570 H 0.13 0.18 0.21 -0.55 8.28 8.26 3kbhG1 THR 570 HA 0.20 0.09 0.64 -0.75 4.39 4.56 3kbhG1 THR 570 HB 0.07 0.15 0.22 -0.04 4.32 4.72 3kbhG1 THR 570 HG23 0.07 -0.01 0.08 -0.04 1.22 1.31 3kbhG1 VAL 571 H -0.00 0.02 0.07 -0.55 8.24 7.78 3kbhG1 VAL 571 HA -0.23 -0.07 0.37 -0.75 4.13 3.45 3kbhG1 VAL 571 HB -0.06 -0.05 -0.31 -0.04 2.12 1.65 3kbhG1 VAL 571 HG13 -0.11 0.12 -0.17 -0.04 0.97 0.76 3kbhG1 VAL 571 HG23 -0.09 -0.04 0.06 -0.04 0.95 0.83 3kbhG1 GLU 572 H -0.32 0.07 0.09 -0.55 8.60 7.90 3kbhG1 GLU 572 HA -0.96 0.00 0.29 -0.75 4.29 2.87 3kbhG1 GLU 572 HB2 -0.13 0.01 0.09 -0.04 2.09 2.02 3kbhG1 GLU 572 HB3 -0.08 0.02 -0.10 -0.04 1.99 1.79 3kbhG1 GLU 572 HG2 -0.11 -0.02 -0.05 -0.04 2.34 2.12 3kbhG1 GLU 572 HG3 -0.09 -0.01 0.04 -0.04 2.34 2.23 3kbhG1 VAL 573 H -0.10 0.13 0.10 -0.55 8.24 7.82 3kbhG1 VAL 573 HA -0.05 0.19 0.74 -0.75 4.13 4.25 3kbhG1 VAL 573 HB -0.04 -0.04 -0.14 -0.04 2.12 1.85 3kbhG1 VAL 573 HG13 -0.04 0.03 -0.13 -0.04 0.97 0.79 3kbhG1 VAL 573 HG23 -0.08 0.04 -0.26 -0.04 0.95 0.60 3kbhG1 PRO 574 HA 0.04 -0.09 0.45 -0.51 4.44 4.33 3kbhG1 PRO 574 HB2 0.04 0.06 0.07 -0.04 2.28 2.40 3kbhG1 PRO 574 HB3 0.04 0.01 0.04 -0.04 2.02 2.08 3kbhG1 PRO 574 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 3kbhG1 PRO 574 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 3kbhG1 PRO 574 HD2 -0.01 0.15 0.16 -0.04 3.68 3.94 3kbhG1 PRO 574 HD3 -0.01 0.12 -0.03 -0.04 3.65 3.68 3kbhG1 GLY 575 H 0.09 0.01 0.20 -0.55 8.43 8.18 3kbhG1 GLY 575 HA2 0.24 -0.02 0.37 -0.51 4.01 4.09 3kbhG1 GLY 575 HA3 0.32 0.09 0.59 -0.51 4.01 4.49 3kbhG1 SER 576 H 0.04 -0.09 0.07 -0.55 8.46 7.93 3kbhG1 SER 576 HA -0.34 0.57 0.85 -0.75 4.49 4.81 3kbhG1 SER 576 HB2 0.07 -0.29 0.25 -0.04 3.95 3.94 3kbhG1 SER 576 HB3 0.06 0.19 0.01 -0.04 3.93 4.16 3kbhG1 CYS 577 H -0.14 -0.14 0.26 -0.55 8.50 7.93 3kbhG1 CYS 577 HA -0.19 0.17 0.62 -0.75 4.58 4.42 3kbhG1 CYS 577 HB2 -0.29 0.32 -0.49 -0.04 2.97 2.47 3kbhG1 CYS 577 HB3 -0.07 -0.18 0.00 -0.04 2.97 2.68 3kbhG1 ASN 578 H -0.30 -0.07 0.13 -0.55 8.53 7.74 3kbhG1 ASN 578 HA -0.51 0.07 0.15 -0.75 4.76 3.72 3kbhG1 ASN 578 HB2 -0.23 -0.07 0.16 -0.04 2.88 2.69 3kbhG1 ASN 578 HB3 -0.27 0.05 -0.02 -0.04 2.79 2.51 3kbhG1 ASN 578 HD21 -0.06 0.01 -0.02 -0.04 7.03 6.92 3kbhG1 ASN 578 HD22 -0.13 0.04 -0.01 -0.04 7.74 7.61 3kbhG1 PHE 579 H 0.12 0.48 0.08 -0.55 8.34 8.47 3kbhG1 PHE 579 HA -0.07 0.17 0.71 -0.75 4.62 4.67 3kbhG1 PHE 579 HB2 -0.01 -0.15 0.20 -0.04 3.15 3.14 3kbhG1 PHE 579 HB3 -0.05 0.16 0.05 -0.04 3.06 3.18 3kbhG1 PHE 579 HD2 0.02 0.08 0.04 -0.04 7.28 7.38 3kbhG1 PHE 579 HE2 0.10 -0.05 0.02 -0.04 7.38 7.41 3kbhG1 PHE 579 HZ -0.19 -0.01 -0.28 -0.04 7.32 6.79 3kbhG1 PRO 580 HA -0.02 0.00 0.64 -0.51 4.44 4.55 3kbhG1 PRO 580 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.22 3kbhG1 PRO 580 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.89 3kbhG1 PRO 580 HG2 -0.01 -0.04 0.03 -0.04 2.03 1.97 3kbhG1 PRO 580 HG3 -0.05 0.02 0.04 -0.04 2.03 2.00 3kbhG1 PRO 580 HD2 -0.02 0.18 -0.17 -0.04 3.68 3.63 3kbhG1 PRO 580 HD3 -0.12 0.44 -0.01 -0.04 3.65 3.92 3kbhG1 LEU 581 H 0.03 0.83 0.27 -0.55 8.37 8.96 3kbhG1 LEU 581 HA -0.06 0.16 0.70 -0.75 4.35 4.40 3kbhG1 LEU 581 HB2 0.08 -0.05 -0.25 -0.04 1.64 1.38 3kbhG1 LEU 581 HB3 0.01 -0.13 -0.15 -0.04 1.64 1.34 3kbhG1 LEU 581 HG -0.12 0.11 -0.20 -0.04 1.64 1.39 3kbhG1 LEU 581 HD13 -0.12 0.00 -0.26 -0.04 0.93 0.51 3kbhG1 LEU 581 HD23 0.03 -0.02 -0.22 -0.04 0.89 0.63 3kbhG1 GLU 582 H -0.20 0.59 0.38 -0.55 8.60 8.83 3kbhG1 GLU 582 HA -0.05 0.05 0.92 -0.75 4.29 4.46 3kbhG1 GLU 582 HB2 0.03 0.01 -0.05 -0.04 2.09 2.03 3kbhG1 GLU 582 HB3 -0.25 0.01 0.09 -0.04 1.99 1.79 3kbhG1 GLU 582 HG2 0.17 0.01 -0.23 -0.04 2.34 2.24 3kbhG1 GLU 582 HG3 0.12 -0.05 -0.13 -0.04 2.34 2.24 3kbhG1 ALA 583 H 0.01 0.82 0.42 -0.55 8.40 9.10 3kbhG1 ALA 583 HA -0.08 0.25 1.19 -0.75 4.34 4.95 3kbhG1 ALA 583 HB3 0.06 -0.01 0.06 -0.04 1.41 1.48 3kbhG1 THR 584 H 0.24 0.74 0.39 -0.55 8.28 9.10 3kbhG1 THR 584 HA 0.01 0.34 1.06 -0.75 4.39 5.05 3kbhG1 THR 584 HB -0.04 -0.05 -0.22 -0.04 4.32 3.98 3kbhG1 THR 584 HG23 -0.31 -0.02 -0.03 -0.04 1.22 0.83 3kbhG1 TRP 585 H -0.43 0.38 0.20 -0.55 7.97 7.57 3kbhG1 TRP 585 HA -1.15 0.24 1.23 -0.75 4.62 4.19 3kbhG1 TRP 585 HB2 -2.54 -0.05 0.08 -0.04 3.23 0.68 3kbhG1 TRP 585 HB3 -0.73 0.05 0.24 -0.04 3.23 2.74 3kbhG1 TRP 585 HD1 -1.99 -0.11 -0.18 -0.04 7.22 4.90 3kbhG1 TRP 585 HE1 -0.23 0.20 -0.03 -0.04 10.20 10.09 3kbhG1 TRP 585 HE3 -0.21 -0.06 -0.03 -0.04 7.59 7.25 3kbhG1 TRP 585 HZ2 -0.28 0.00 -0.03 -0.04 7.44 7.10 3kbhG1 TRP 585 HZ3 -0.11 0.01 -0.04 -0.04 7.13 6.95 3kbhG1 TRP 585 HH2 -0.27 0.00 -0.04 -0.04 7.19 6.85 3kbhG1 HIS 586 H -0.76 0.51 0.15 -0.55 8.41 7.77 3kbhG1 HIS 586 HA -0.40 0.07 0.32 -0.75 4.63 3.87 3kbhG1 HIS 586 HB2 -2.51 -0.00 -0.16 -0.04 3.26 0.55 3kbhG1 HIS 586 HB3 -1.18 0.09 -0.09 -0.04 3.20 1.97 3kbhG1 HIS 586 HD2 -0.35 0.02 0.08 -0.04 6.97 6.67 3kbhG1 HIS 586 HE1 -0.11 -0.02 0.01 -0.04 7.75 7.60 3kbhG1 TYR 587 H -0.60 0.02 -0.47 -0.55 8.29 6.69 3kbhG1 TYR 587 HA -0.40 0.00 0.09 -0.75 4.56 3.50 3kbhG1 TYR 587 HB2 -0.21 0.18 -0.09 -0.04 3.06 2.91 3kbhG1 TYR 587 HB3 -0.02 -0.00 0.10 -0.04 2.98 3.02 3kbhG1 TYR 587 HD2 -0.08 0.03 -0.25 -0.04 7.15 6.80 3kbhG1 TYR 587 HE2 -0.12 0.02 -0.07 -0.04 6.85 6.63 3kbhG1 THR 588 H -0.18 0.31 -0.42 -0.55 8.28 7.44 3kbhG1 THR 588 HA 0.02 0.12 0.72 -0.75 4.39 4.50 3kbhG1 THR 588 HB 0.09 -0.13 0.15 -0.04 4.32 4.38 3kbhG1 THR 588 HG23 0.11 -0.02 -0.00 -0.04 1.22 1.27 3kbhG1 SER 589 H -0.06 0.15 0.15 -0.55 8.46 8.15 3kbhG1 SER 589 HA 0.02 0.16 0.88 -0.75 4.49 4.80 3kbhG1 SER 589 HB2 0.07 0.09 0.09 -0.04 3.95 4.16 3kbhG1 SER 589 HB3 0.05 -0.05 0.05 -0.04 3.93 3.94 3kbhG1 TYR 590 H 0.23 0.19 0.17 -0.55 8.29 8.33 3kbhG1 TYR 590 HA 0.09 0.26 0.96 -0.75 4.56 5.12 3kbhG1 TYR 590 HB2 0.07 -0.01 0.04 -0.04 3.06 3.12 3kbhG1 TYR 590 HB3 0.08 -0.04 -0.03 -0.04 2.98 2.95 3kbhG1 TYR 590 HD2 0.12 -0.01 -0.12 -0.04 7.15 7.10 3kbhG1 TYR 590 HE2 0.18 0.04 -0.14 -0.04 6.85 6.89 3kbhG1 THR 591 H 0.18 0.49 0.24 -0.55 8.28 8.65 3kbhG1 THR 591 HA 0.11 0.05 0.65 -0.75 4.39 4.45 3kbhG1 THR 591 HB 0.11 0.06 0.12 -0.04 4.32 4.57 3kbhG1 THR 591 HG23 0.21 0.02 -0.07 -0.04 1.22 1.34 3kbhG1 ILE 592 H 0.06 0.16 0.15 -0.55 8.25 8.07 3kbhG1 ILE 592 HA 0.02 0.08 0.95 -0.75 4.18 4.48 3kbhG1 ILE 592 HB 0.02 0.14 0.07 -0.04 1.89 2.08 3kbhG1 ILE 592 HG12 0.03 0.01 0.07 -0.04 1.49 1.55 3kbhG1 ILE 592 HG13 0.04 -0.03 0.22 -0.04 1.21 1.39 3kbhG1 ILE 592 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.87 3kbhG1 ILE 592 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 3kbhG1 VAL 593 H -0.00 0.33 0.28 -0.55 8.24 8.30 3kbhG1 VAL 593 HA 0.01 0.14 0.57 -0.75 4.13 4.10 3kbhG1 VAL 593 HB -0.02 -0.01 0.12 -0.04 2.12 2.18 3kbhG1 VAL 593 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.84 3kbhG1 VAL 593 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.70 3kbhG1 GLY 594 H 0.04 0.24 -0.21 -0.55 8.43 7.96 3kbhG1 GLY 594 HA2 0.09 0.02 0.27 -0.51 4.01 3.88 3kbhG1 GLY 594 HA3 0.09 0.17 0.77 -0.51 4.01 4.53 3kbhG1 ALA 595 H 0.21 0.26 0.22 -0.55 8.40 8.54 3kbhG1 ALA 595 HA 0.08 0.13 0.55 -0.75 4.34 4.35 3kbhG1 ALA 595 HB3 -0.17 0.01 -0.20 -0.04 1.41 1.01 3kbhG1 LEU 596 H 0.04 0.68 0.13 -0.55 8.37 8.68 3kbhG1 LEU 596 HA 0.06 0.20 0.79 -0.75 4.35 4.64 3kbhG1 LEU 596 HB2 -0.99 0.01 -0.04 -0.04 1.64 0.58 3kbhG1 LEU 596 HB3 -0.13 0.09 0.12 -0.04 1.64 1.68 3kbhG1 LEU 596 HG 0.09 -0.04 -0.23 -0.04 1.64 1.42 3kbhG1 LEU 596 HD13 0.02 0.03 -0.18 -0.04 0.93 0.77 3kbhG1 LEU 596 HD23 -0.50 0.00 -0.10 -0.04 0.89 0.25 3kbhG1 TYR 597 H 0.39 0.97 0.17 -0.55 8.29 9.27 3kbhG1 TYR 597 HA -0.00 -0.16 0.66 -0.75 4.56 4.30 3kbhG1 TYR 597 HB2 -0.01 0.30 0.07 -0.04 3.06 3.37 3kbhG1 TYR 597 HB3 -0.06 -0.05 -0.01 -0.04 2.98 2.82 3kbhG1 TYR 597 HD2 -0.00 0.10 -0.09 -0.04 7.15 7.12 3kbhG1 TYR 597 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.69 3kbhG1 VAL 598 H -0.05 -0.00 0.10 -0.55 8.24 7.74 3kbhG1 VAL 598 HA -0.17 0.34 0.98 -0.75 4.13 4.53 3kbhG1 VAL 598 HB 0.07 -0.03 -0.09 -0.04 2.12 2.03 3kbhG1 VAL 598 HG13 -0.32 0.03 -0.07 -0.04 0.97 0.57 3kbhG1 VAL 598 HG23 0.34 0.01 -0.32 -0.04 0.95 0.94 3kbhG1 THR 599 H -0.41 0.51 0.17 -0.55 8.28 8.00 3kbhG1 THR 599 HA -1.30 0.17 0.80 -0.75 4.39 3.30 3kbhG1 THR 599 HB -0.34 0.05 -0.29 -0.04 4.32 3.69 3kbhG1 THR 599 HG23 -0.15 -0.02 -0.07 -0.04 1.22 0.94 3kbhG1 TRP 600 H -1.27 0.19 0.11 -0.55 7.97 6.45 3kbhG1 TRP 600 HA -0.05 0.13 0.67 -0.75 4.62 4.62 3kbhG1 TRP 600 HB2 0.02 -0.11 0.08 -0.04 3.23 3.18 3kbhG1 TRP 600 HB3 0.02 -0.00 0.07 -0.04 3.23 3.28 3kbhG1 TRP 600 HD1 0.39 -0.05 -0.05 -0.04 7.22 7.47 3kbhG1 TRP 600 HE1 0.08 0.01 -0.04 -0.04 10.20 10.21 3kbhG1 TRP 600 HE3 0.02 -0.01 -0.04 -0.04 7.59 7.52 3kbhG1 TRP 600 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 3kbhG1 TRP 600 HZ3 0.02 -0.03 0.09 -0.04 7.13 7.17 3kbhG1 TRP 600 HH2 0.02 -0.18 0.13 -0.04 7.19 7.11 3kbhG1 SER 601 H 0.24 -0.32 0.26 -0.55 8.46 8.09 3kbhG1 SER 601 HA 0.15 0.14 0.61 -0.75 4.49 4.63 3kbhG1 SER 601 HB2 0.12 0.17 -0.29 -0.04 3.95 3.90 3kbhG1 SER 601 HB3 0.07 -0.02 -0.09 -0.04 3.93 3.85 3kbhG1 GLU 602 H 0.09 -0.12 0.16 -0.55 8.60 8.18 3kbhG1 GLU 602 HA 0.01 0.04 0.22 -0.75 4.29 3.81 3kbhG1 GLU 602 HB2 -0.03 0.28 0.25 -0.04 2.09 2.55 3kbhG1 GLU 602 HB3 -0.03 -0.01 0.09 -0.04 1.99 2.00 3kbhG1 GLU 602 HG2 -0.07 -0.01 -0.06 -0.04 2.34 2.16 3kbhG1 GLU 602 HG3 -0.07 -0.17 -0.43 -0.04 2.34 1.62