============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 6 0.900 31.676 -26.554 -2.401 -99.200 -91.000 TYR 12 0.840 30.374 -21.013 0.448 -99.200 -91.000 TYR 20 0.840 28.690 -14.810 5.235 -99.200 -91.000 PHE 47 1.000 13.933 -23.869 -13.810 -99.200 -91.000 PHE 59 1.000 24.358 -25.666 -20.414 -99.200 -91.000 HIS 69 0.900 26.837 -12.023 -9.057 -99.200 -91.000 PHE 72 1.000 32.346 -13.070 -4.599 -99.200 -91.000 HIS 74 0.900 24.577 -12.013 2.813 -99.200 -91.000 PHE 85 1.000 35.569 1.279 2.398 -99.200 -91.000 TYR 92 0.840 32.021 -3.353 -5.769 -99.200 -91.000 TYR 95 0.840 28.949 -6.330 -11.152 -99.200 -91.000 TYR 106 0.840 22.140 -19.107 -20.589 -99.200 -91.000 PHE 110 1.000 19.079 -26.448 -20.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2okuB1 VAL 445 HA 0.03 0.01 0.18 -0.75 4.13 3.60 2okuB1 VAL 445 HB 0.03 -0.06 0.02 -0.04 2.12 2.07 2okuB1 VAL 445 HG13 0.02 0.02 -0.07 -0.04 0.97 0.89 2okuB1 VAL 445 HG23 0.02 0.02 0.04 -0.04 0.95 0.98 2okuB1 ALA 446 H 0.04 0.18 0.10 -0.55 8.40 8.17 2okuB1 ALA 446 HA 0.13 0.11 0.64 -0.75 4.34 4.46 2okuB1 ALA 446 HB3 0.07 0.01 0.10 -0.04 1.41 1.56 2okuB1 ALA 447 H 0.03 0.16 -0.01 -0.55 8.40 8.03 2okuB1 ALA 447 HA -0.00 0.09 0.46 -0.75 4.34 4.13 2okuB1 ALA 447 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 2okuB1 ILE 448 H 0.04 0.22 -0.14 -0.55 8.25 7.81 2okuB1 ILE 448 HA 0.03 0.04 0.17 -0.75 4.18 3.66 2okuB1 ILE 448 HB 0.03 0.05 0.04 -0.04 1.89 1.97 2okuB1 ILE 448 HG12 0.01 0.03 -0.04 -0.04 1.49 1.46 2okuB1 ILE 448 HG13 0.01 -0.03 0.06 -0.04 1.21 1.22 2okuB1 ILE 448 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 2okuB1 ILE 448 HD13 0.01 0.01 0.00 -0.04 0.88 0.87 2okuB1 ARG 449 H 0.07 0.33 -0.53 -0.55 8.46 7.78 2okuB1 ARG 449 HA 0.01 0.06 0.47 -0.75 4.34 4.12 2okuB1 ARG 449 HB2 0.01 0.13 0.11 -0.04 1.90 2.11 2okuB1 ARG 449 HB3 -0.04 0.04 0.10 -0.04 1.80 1.86 2okuB1 ARG 449 HG2 -0.05 -0.04 -0.01 -0.04 1.67 1.53 2okuB1 ARG 449 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.61 2okuB1 ARG 449 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.12 2okuB1 ARG 449 HD3 -0.12 0.01 -0.02 -0.04 3.22 3.05 2okuB1 HIS 450 H 0.20 0.45 0.03 -0.55 8.41 8.54 2okuB1 HIS 450 HA 0.05 -0.04 0.56 -0.75 4.63 4.45 2okuB1 HIS 450 HB2 0.04 0.21 0.22 -0.04 3.26 3.70 2okuB1 HIS 450 HB3 0.12 -0.13 0.02 -0.04 3.20 3.18 2okuB1 HIS 450 HD2 0.27 -0.08 0.04 -0.04 6.97 7.15 2okuB1 HIS 450 HE1 0.05 -0.07 0.03 -0.04 7.75 7.71 2okuB1 ILE 451 H 0.12 0.53 -0.23 -0.55 8.25 8.12 2okuB1 ILE 451 HA 0.07 0.01 0.37 -0.75 4.18 3.87 2okuB1 ILE 451 HB 0.04 0.12 0.04 -0.04 1.89 2.05 2okuB1 ILE 451 HG12 0.02 0.04 -0.11 -0.04 1.49 1.39 2okuB1 ILE 451 HG13 0.04 0.00 -0.10 -0.04 1.21 1.12 2okuB1 ILE 451 HG23 0.02 0.01 -0.19 -0.04 0.93 0.72 2okuB1 ILE 451 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 2okuB1 THR 452 H 0.03 0.48 -0.08 -0.55 8.28 8.16 2okuB1 THR 452 HA 0.01 0.07 0.49 -0.75 4.39 4.21 2okuB1 THR 452 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 2okuB1 THR 452 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 2okuB1 THR 453 H 0.02 0.37 -0.28 -0.55 8.28 7.83 2okuB1 THR 453 HA -0.01 0.08 0.65 -0.75 4.39 4.35 2okuB1 THR 453 HB -0.01 -0.07 0.27 -0.04 4.32 4.47 2okuB1 THR 453 HG23 -0.04 -0.03 -0.09 -0.04 1.22 1.02 2okuB1 GLY 454 H 0.05 0.61 0.02 -0.55 8.43 8.56 2okuB1 GLY 454 HA2 0.05 0.05 0.32 -0.51 4.01 3.93 2okuB1 GLY 454 HA3 0.02 0.17 0.63 -0.51 4.01 4.32 2okuB1 THR 455 H 0.05 0.25 0.05 -0.55 8.28 8.08 2okuB1 THR 455 HA -0.06 0.10 0.11 -0.75 4.39 3.79 2okuB1 THR 455 HB -0.08 0.05 0.07 -0.04 4.32 4.31 2okuB1 THR 455 HG23 -0.03 0.03 0.10 -0.04 1.22 1.27 2okuB1 TYR 456 H 0.23 0.13 -0.13 -0.55 8.29 7.97 2okuB1 TYR 456 HA 0.00 0.07 0.48 -0.75 4.56 4.36 2okuB1 TYR 456 HB2 0.03 0.02 0.05 -0.04 3.06 3.12 2okuB1 TYR 456 HB3 0.03 0.08 -0.01 -0.04 2.98 3.04 2okuB1 TYR 456 HD2 0.10 -0.01 0.02 -0.04 7.15 7.21 2okuB1 TYR 456 HE2 0.10 0.01 -0.02 -0.04 6.85 6.90 2okuB1 ILE 457 H 0.09 0.15 -0.20 -0.55 8.25 7.74 2okuB1 ILE 457 HA 0.06 0.09 0.56 -0.75 4.18 4.13 2okuB1 ILE 457 HB 0.03 0.13 0.15 -0.04 1.89 2.16 2okuB1 ILE 457 HG12 0.07 -0.10 0.04 -0.04 1.49 1.46 2okuB1 ILE 457 HG13 0.05 0.04 0.05 -0.04 1.21 1.31 2okuB1 ILE 457 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 2okuB1 ILE 457 HD13 0.06 0.02 0.01 -0.04 0.88 0.94 2okuB1 ALA 458 H -0.01 0.63 -0.06 -0.55 8.40 8.41 2okuB1 ALA 458 HA -0.03 0.04 0.46 -0.75 4.34 4.05 2okuB1 ALA 458 HB3 -0.06 0.04 0.04 -0.04 1.41 1.39 2okuB1 ARG 459 H -0.13 0.58 -0.06 -0.55 8.46 8.30 2okuB1 ARG 459 HA -0.24 -0.00 0.41 -0.75 4.34 3.76 2okuB1 ARG 459 HB2 -0.36 0.07 0.12 -0.04 1.90 1.69 2okuB1 ARG 459 HB3 -0.20 0.10 0.19 -0.04 1.80 1.86 2okuB1 ARG 459 HG2 -0.59 0.01 -0.08 -0.04 1.67 0.98 2okuB1 ARG 459 HG3 -0.45 -0.05 0.05 -0.04 1.67 1.19 2okuB1 ARG 459 HD2 -0.31 -0.01 -0.01 -0.04 3.22 2.85 2okuB1 ARG 459 HD3 -0.59 -0.03 -0.02 -0.04 3.22 2.54 2okuB1 ILE 460 H -0.05 0.63 -0.10 -0.55 8.25 8.18 2okuB1 ILE 460 HA -0.07 -0.06 0.45 -0.75 4.18 3.75 2okuB1 ILE 460 HB 0.02 0.10 0.18 -0.04 1.89 2.14 2okuB1 ILE 460 HG12 -0.15 0.03 -0.02 -0.04 1.49 1.30 2okuB1 ILE 460 HG13 0.22 -0.06 0.07 -0.04 1.21 1.40 2okuB1 ILE 460 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 2okuB1 ILE 460 HD13 0.14 0.00 -0.05 -0.04 0.88 0.93 2okuB1 ARG 461 H -0.05 0.40 -0.28 -0.55 8.46 7.98 2okuB1 ARG 461 HA 0.01 0.08 0.35 -0.75 4.34 4.02 2okuB1 ARG 461 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 2okuB1 ARG 461 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.71 2okuB1 ARG 461 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.64 2okuB1 ARG 461 HG3 0.01 0.08 0.06 -0.04 1.67 1.78 2okuB1 ARG 461 HD2 0.01 -0.00 -0.08 -0.04 3.22 3.11 2okuB1 ARG 461 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2okuB1 GLU 462 H -0.08 0.53 -0.06 -0.55 8.60 8.44 2okuB1 GLU 462 HA -0.03 0.13 0.65 -0.75 4.29 4.29 2okuB1 GLU 462 HB2 -0.09 0.06 0.05 -0.04 2.09 2.07 2okuB1 GLU 462 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.86 2okuB1 GLU 462 HG2 -0.03 -0.02 -0.03 -0.04 2.34 2.22 2okuB1 GLU 462 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.21 2okuB1 GLU 463 H -0.16 0.41 -0.08 -0.55 8.60 8.23 2okuB1 GLU 463 HA -0.08 0.16 0.85 -0.75 4.29 4.48 2okuB1 GLU 463 HB2 -0.21 -0.07 0.05 -0.04 2.09 1.82 2okuB1 GLU 463 HB3 -0.50 0.11 0.25 -0.04 1.99 1.81 2okuB1 GLU 463 HG2 -0.07 0.02 -0.15 -0.04 2.34 2.10 2okuB1 GLU 463 HG3 -0.11 -0.04 -0.00 -0.04 2.34 2.15 2okuB1 TYR 464 H -0.32 0.29 0.20 -0.55 8.29 7.91 2okuB1 TYR 464 HA 0.01 0.00 0.25 -0.75 4.56 4.07 2okuB1 TYR 464 HB2 -0.32 0.08 0.27 -0.04 3.06 3.05 2okuB1 TYR 464 HB3 -0.04 0.04 0.07 -0.04 2.98 3.02 2okuB1 TYR 464 HD2 -0.13 0.00 0.01 -0.04 7.15 6.99 2okuB1 TYR 464 HE2 0.07 -0.04 -0.02 -0.04 6.85 6.82 2okuB1 GLN 465 H 0.05 0.77 0.03 -0.55 8.47 8.77 2okuB1 GLN 465 HA 0.15 0.07 0.41 -0.75 4.36 4.24 2okuB1 GLN 465 HB2 0.05 0.09 0.13 -0.04 2.15 2.37 2okuB1 GLN 465 HB3 0.07 -0.05 0.08 -0.04 2.02 2.08 2okuB1 GLN 465 HG2 0.18 -0.03 -0.04 -0.04 2.40 2.47 2okuB1 GLN 465 HG3 0.12 -0.07 -0.06 -0.04 2.39 2.34 2okuB1 GLN 465 HE21 0.15 0.34 0.10 -0.04 6.97 7.52 2okuB1 GLN 465 HE22 0.79 -0.06 -0.07 -0.04 7.69 8.31 2okuB1 GLN 466 H 0.04 0.28 -0.71 -0.55 8.47 7.54 2okuB1 GLN 466 HA 0.03 0.08 0.64 -0.75 4.36 4.36 2okuB1 GLN 466 HB2 0.01 0.17 -0.04 -0.04 2.15 2.25 2okuB1 GLN 466 HB3 0.01 -0.14 0.06 -0.04 2.02 1.91 2okuB1 GLN 466 HG2 0.00 0.06 -0.22 -0.04 2.40 2.21 2okuB1 GLN 466 HG3 -0.01 0.06 0.05 -0.04 2.39 2.45 2okuB1 GLN 466 HE21 0.02 -0.10 -0.04 -0.04 6.97 6.80 2okuB1 GLN 466 HE22 0.02 0.09 -0.24 -0.04 7.69 7.51 2okuB1 THR 467 H 0.08 0.36 -0.17 -0.55 8.28 8.00 2okuB1 THR 467 HA 0.05 -0.06 0.56 -0.75 4.39 4.18 2okuB1 THR 467 HB 0.09 0.11 0.08 -0.04 4.32 4.56 2okuB1 THR 467 HG23 0.05 -0.02 -0.14 -0.04 1.22 1.07 2okuB1 GLU 468 H 0.03 0.09 0.17 -0.55 8.60 8.34 2okuB1 GLU 468 HA 0.03 0.12 0.70 -0.75 4.29 4.39 2okuB1 GLU 468 HB2 0.02 -0.07 0.17 -0.04 2.09 2.16 2okuB1 GLU 468 HB3 0.02 0.00 0.00 -0.04 1.99 1.98 2okuB1 GLU 468 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 2okuB1 GLU 468 HG3 0.02 0.17 0.01 -0.04 2.34 2.50 2okuB1 VAL 469 H 0.03 0.18 0.06 -0.55 8.24 7.96 2okuB1 VAL 469 HA 0.03 0.13 0.64 -0.75 4.13 4.16 2okuB1 VAL 469 HB 0.02 -0.12 0.07 -0.04 2.12 2.06 2okuB1 VAL 469 HG13 0.04 0.06 -0.15 -0.04 0.97 0.88 2okuB1 VAL 469 HG23 0.03 0.08 -0.21 -0.04 0.95 0.80 2okuB1 LYS 470 H 0.02 0.12 0.12 -0.55 8.42 8.12 2okuB1 LYS 470 HA 0.01 0.14 0.54 -0.75 4.32 4.26 2okuB1 LYS 470 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 2okuB1 LYS 470 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 2okuB1 LYS 470 HG2 0.01 0.00 0.09 -0.04 1.46 1.52 2okuB1 LYS 470 HG3 0.01 0.04 0.12 -0.04 1.46 1.59 2okuB1 LYS 470 HD2 0.00 0.04 0.10 -0.04 1.69 1.80 2okuB1 LYS 470 HD3 0.00 -0.10 0.05 -0.04 1.68 1.59 2okuB1 LYS 470 HE2 -0.00 -0.09 0.05 -0.04 2.99 2.91 2okuB1 LYS 470 HE3 0.00 0.10 0.10 -0.04 2.99 3.15 2okuB1 PRO 471 HA 0.01 0.14 0.36 -0.51 4.44 4.44 2okuB1 PRO 471 HB2 0.01 0.00 0.05 -0.04 2.28 2.30 2okuB1 PRO 471 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2okuB1 PRO 471 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 2okuB1 PRO 471 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 2okuB1 PRO 471 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 2okuB1 PRO 471 HD3 0.01 0.19 0.26 -0.04 3.65 4.07 2okuB1 GLU 472 H 0.01 0.09 -0.22 -0.55 8.60 7.94 2okuB1 GLU 472 HA 0.01 0.11 0.45 -0.75 4.29 4.10 2okuB1 GLU 472 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2okuB1 GLU 472 HB3 0.01 -0.01 0.08 -0.04 1.99 2.02 2okuB1 GLU 472 HG2 0.01 0.06 -0.17 -0.04 2.34 2.19 2okuB1 GLU 472 HG3 0.01 0.00 -0.04 -0.04 2.34 2.27 2okuB1 LEU 473 H 0.01 0.47 -0.44 -0.55 8.37 7.87 2okuB1 LEU 473 HA 0.01 0.15 0.86 -0.75 4.35 4.62 2okuB1 LEU 473 HB2 0.01 0.02 0.02 -0.04 1.64 1.66 2okuB1 LEU 473 HB3 0.01 0.07 0.08 -0.04 1.64 1.76 2okuB1 LEU 473 HG 0.01 -0.09 -0.29 -0.04 1.64 1.23 2okuB1 LEU 473 HD13 0.02 -0.00 -0.24 -0.04 0.93 0.66 2okuB1 LEU 473 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 2okuB1 GLN 474 H 0.01 0.33 -0.22 -0.55 8.47 8.04 2okuB1 GLN 474 HA 0.02 0.07 0.39 -0.75 4.36 4.09 2okuB1 GLN 474 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 2okuB1 GLN 474 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2okuB1 GLN 474 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 2okuB1 GLN 474 HG3 0.02 -0.05 -0.13 -0.04 2.39 2.18 2okuB1 GLN 474 HE21 0.03 0.06 -0.00 -0.04 6.97 7.02 2okuB1 GLN 474 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 2okuB1 PRO 475 HA 0.01 0.04 0.39 -0.51 4.44 4.36 2okuB1 PRO 475 HB2 0.01 0.06 0.04 -0.04 2.28 2.35 2okuB1 PRO 475 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 2okuB1 PRO 475 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2okuB1 PRO 475 HG3 0.01 -0.01 0.01 -0.04 2.03 2.00 2okuB1 PRO 475 HD2 0.01 0.20 -0.32 -0.04 3.68 3.52 2okuB1 PRO 475 HD3 0.01 0.15 0.05 -0.04 3.65 3.81 2okuB1 LYS 477 HA -0.02 -0.05 0.32 -0.75 4.32 3.81 2okuB1 LYS 477 HB2 0.03 0.02 0.09 -0.04 1.87 1.97 2okuB1 LYS 477 HB3 0.03 0.07 0.13 -0.04 1.79 1.97 2okuB1 LYS 477 HG2 0.06 -0.06 -0.13 -0.04 1.46 1.29 2okuB1 LYS 477 HG3 0.09 0.00 0.05 -0.04 1.46 1.55 2okuB1 LYS 477 HD2 0.05 -0.05 0.02 -0.04 1.69 1.67 2okuB1 LYS 477 HD3 0.04 -0.08 0.01 -0.04 1.68 1.61 2okuB1 LYS 477 HE2 0.07 -0.11 0.06 -0.04 2.99 2.97 2okuB1 LYS 477 HE3 0.09 0.02 0.07 -0.04 2.99 3.14 2okuB1 GLU 478 H 0.01 0.59 -0.78 -0.55 8.60 7.87 2okuB1 GLU 478 HA 0.03 0.02 0.48 -0.75 4.29 4.06 2okuB1 GLU 478 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 2okuB1 GLU 478 HB3 0.02 -0.09 0.04 -0.04 1.99 1.91 2okuB1 GLU 478 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 2okuB1 GLU 478 HG3 0.02 0.17 0.02 -0.04 2.34 2.52 2okuB1 ALA 479 H -0.00 0.66 0.31 -0.55 8.40 8.82 2okuB1 ALA 479 HA 0.00 0.00 0.56 -0.75 4.34 4.15 2okuB1 ALA 479 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 2okuB1 LEU 480 H -0.04 0.18 -0.33 -0.55 8.37 7.63 2okuB1 LEU 480 HA -0.05 0.02 0.39 -0.75 4.35 3.95 2okuB1 LEU 480 HB2 -0.22 0.19 0.09 -0.04 1.64 1.66 2okuB1 LEU 480 HB3 -0.72 -0.00 -0.03 -0.04 1.64 0.84 2okuB1 LEU 480 HG -0.15 -0.08 -0.09 -0.04 1.64 1.28 2okuB1 LEU 480 HD13 -0.39 0.04 -0.13 -0.04 0.93 0.41 2okuB1 LEU 480 HD23 -0.18 0.00 -0.04 -0.04 0.89 0.62 2okuB1 ALA 481 H 0.05 0.47 -0.07 -0.55 8.40 8.30 2okuB1 ALA 481 HA 0.14 -0.00 0.53 -0.75 4.34 4.26 2okuB1 ALA 481 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 2okuB1 ARG 482 H 0.03 0.43 -0.27 -0.55 8.46 8.10 2okuB1 ARG 482 HA 0.03 -0.03 0.38 -0.75 4.34 3.97 2okuB1 ARG 482 HB2 0.01 0.18 0.19 -0.04 1.90 2.25 2okuB1 ARG 482 HB3 0.01 -0.10 0.14 -0.04 1.80 1.81 2okuB1 ARG 482 HG2 0.02 -0.07 0.01 -0.04 1.67 1.59 2okuB1 ARG 482 HG3 0.02 0.24 0.08 -0.04 1.67 1.97 2okuB1 ARG 482 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 2okuB1 ARG 482 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 2okuB1 THR 484 HA 0.09 -0.14 0.40 -0.75 4.39 3.98 2okuB1 THR 484 HB 0.11 0.18 0.16 -0.04 4.32 4.73 2okuB1 THR 484 HG23 0.07 -0.04 -0.01 -0.04 1.22 1.20 2okuB1 ASP 485 H 0.05 0.71 -0.55 -0.55 8.40 8.07 2okuB1 ASP 485 HA 0.04 -0.04 0.46 -0.75 4.63 4.34 2okuB1 ASP 485 HB2 0.03 0.14 0.15 -0.04 2.71 2.98 2okuB1 ASP 485 HB3 0.03 -0.10 0.02 -0.04 2.70 2.61 2okuB1 ARG 486 H 0.03 0.71 0.30 -0.55 8.46 8.95 2okuB1 ARG 486 HA 0.01 0.01 0.50 -0.75 4.34 4.11 2okuB1 ARG 486 HB2 0.01 0.06 0.03 -0.04 1.90 1.96 2okuB1 ARG 486 HB3 0.00 -0.04 -0.04 -0.04 1.80 1.67 2okuB1 ARG 486 HG2 -0.00 -0.07 0.05 -0.04 1.67 1.61 2okuB1 ARG 486 HG3 0.01 0.23 0.12 -0.04 1.67 1.98 2okuB1 ARG 486 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 2okuB1 ARG 486 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.21 2okuB1 ALA 487 H 0.04 0.22 -0.19 -0.55 8.40 7.92 2okuB1 ALA 487 HA 0.03 0.05 0.49 -0.75 4.34 4.15 2okuB1 ALA 487 HB3 0.04 0.05 0.16 -0.04 1.41 1.62 2okuB1 GLU 488 H 0.04 0.66 0.01 -0.55 8.60 8.77 2okuB1 GLU 488 HA 0.04 -0.02 0.44 -0.75 4.29 3.99 2okuB1 GLU 488 HB2 0.04 0.03 0.15 -0.04 2.09 2.27 2okuB1 GLU 488 HB3 0.03 0.13 0.20 -0.04 1.99 2.31 2okuB1 GLU 488 HG2 0.03 -0.02 -0.15 -0.04 2.34 2.16 2okuB1 GLU 488 HG3 0.03 -0.05 0.06 -0.04 2.34 2.34 2okuB1 ALA 489 H 0.03 0.70 -0.12 -0.55 8.40 8.47 2okuB1 ALA 489 HA 0.05 -0.03 0.42 -0.75 4.34 4.03 2okuB1 ALA 489 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2okuB1 LEU 490 H 0.04 0.56 -0.15 -0.55 8.37 8.28 2okuB1 LEU 490 HA 0.08 0.02 0.46 -0.75 4.35 4.16 2okuB1 LEU 490 HB2 0.01 0.05 0.13 -0.04 1.64 1.79 2okuB1 LEU 490 HB3 0.04 0.10 0.14 -0.04 1.64 1.87 2okuB1 LEU 490 HG 0.08 -0.05 -0.16 -0.04 1.64 1.47 2okuB1 LEU 490 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.86 2okuB1 LEU 490 HD23 0.02 0.00 -0.14 -0.04 0.89 0.74 2okuB1 ILE 491 H 0.05 0.65 -0.07 -0.55 8.25 8.33 2okuB1 ILE 491 HA 0.05 -0.03 0.49 -0.75 4.18 3.93 2okuB1 ILE 491 HB 0.04 0.15 0.21 -0.04 1.89 2.25 2okuB1 ILE 491 HG12 0.03 -0.12 0.03 -0.04 1.49 1.39 2okuB1 ILE 491 HG13 0.03 0.11 0.10 -0.04 1.21 1.41 2okuB1 ILE 491 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 2okuB1 ILE 491 HD13 0.03 0.01 -0.04 -0.04 0.88 0.83 2okuB1 ALA 492 H 0.06 0.60 -0.14 -0.55 8.40 8.38 2okuB1 ALA 492 HA 0.03 -0.06 0.35 -0.75 4.34 3.91 2okuB1 ALA 492 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 2okuB1 PHE 493 H 0.20 0.56 -0.16 -0.55 8.34 8.38 2okuB1 PHE 493 HA 0.01 -0.01 0.41 -0.75 4.62 4.27 2okuB1 PHE 493 HB2 0.01 -0.01 0.11 -0.04 3.15 3.23 2okuB1 PHE 493 HB3 0.01 0.16 0.17 -0.04 3.06 3.36 2okuB1 PHE 493 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.14 2okuB1 PHE 493 HE2 0.03 0.05 -0.05 -0.04 7.38 7.37 2okuB1 PHE 493 HZ 0.05 0.09 0.02 -0.04 7.32 7.44 2okuB1 VAL 494 H 0.11 0.43 -0.29 -0.55 8.24 7.94 2okuB1 VAL 494 HA -0.20 0.08 0.61 -0.75 4.13 3.86 2okuB1 VAL 494 HB 0.02 0.11 0.16 -0.04 2.12 2.38 2okuB1 VAL 494 HG13 -0.04 -0.04 -0.19 -0.04 0.97 0.65 2okuB1 VAL 494 HG23 0.13 0.04 -0.02 -0.04 0.95 1.06 2okuB1 THR 495 H -0.01 0.77 0.13 -0.55 8.28 8.62 2okuB1 THR 495 HA -0.03 -0.06 0.24 -0.75 4.39 3.78 2okuB1 THR 495 HB -0.01 -0.06 0.04 -0.04 4.32 4.25 2okuB1 THR 495 HG23 0.01 0.04 -0.01 -0.04 1.22 1.22 2okuB1 GLU 496 H -0.04 0.69 -0.13 -0.55 8.60 8.58 2okuB1 GLU 496 HA -0.03 0.01 0.49 -0.75 4.29 4.00 2okuB1 GLU 496 HB2 -0.05 0.20 0.05 -0.04 2.09 2.24 2okuB1 GLU 496 HB3 -0.03 -0.07 0.07 -0.04 1.99 1.91 2okuB1 GLU 496 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 2okuB1 GLU 496 HG3 -0.00 0.02 0.09 -0.04 2.34 2.41 2okuB1 GLN 497 H -0.12 0.40 -0.54 -0.55 8.47 7.67 2okuB1 GLN 497 HA -0.08 0.10 0.64 -0.75 4.36 4.26 2okuB1 GLN 497 HB2 -0.13 0.16 0.10 -0.04 2.15 2.24 2okuB1 GLN 497 HB3 -0.10 -0.12 0.09 -0.04 2.02 1.86 2okuB1 GLN 497 HG2 -0.19 -0.06 0.01 -0.04 2.40 2.12 2okuB1 GLN 497 HG3 -0.32 0.25 0.06 -0.04 2.39 2.35 2okuB1 GLN 497 HE21 -0.52 -0.04 -0.00 -0.04 6.97 6.37 2okuB1 GLN 497 HE22 -0.97 0.46 0.11 -0.04 7.69 7.24 2okuB1 LYS 498 H -0.05 0.50 -0.29 -0.55 8.42 8.04 2okuB1 LYS 498 HA -0.02 0.01 0.29 -0.75 4.32 3.85 2okuB1 LYS 498 HB2 -0.02 0.11 -0.06 -0.04 1.87 1.86 2okuB1 LYS 498 HB3 -0.02 -0.10 0.15 -0.04 1.79 1.78 2okuB1 LYS 498 HG2 -0.03 0.20 -0.30 -0.04 1.46 1.29 2okuB1 LYS 498 HG3 -0.02 -0.06 -0.05 -0.04 1.46 1.30 2okuB1 LYS 498 HD2 -0.02 -0.09 0.04 -0.04 1.69 1.59 2okuB1 LYS 498 HD3 -0.02 0.24 0.07 -0.04 1.68 1.93 2okuB1 LYS 498 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 2okuB1 LYS 498 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 2okuB1 ASP 499 H -0.04 0.21 -0.21 -0.55 8.40 7.82 2okuB1 ASP 499 HA -0.02 0.14 0.83 -0.75 4.63 4.82 2okuB1 ASP 499 HB2 -0.03 0.30 -0.19 -0.04 2.71 2.75 2okuB1 ASP 499 HB3 -0.05 0.02 0.05 -0.04 2.70 2.67 2okuB1 GLN 500 H -0.01 0.27 0.11 -0.55 8.47 8.29 2okuB1 GLN 500 HA -0.01 0.10 0.37 -0.75 4.36 4.07 2okuB1 GLN 500 HB2 -0.00 0.07 0.08 -0.04 2.15 2.27 2okuB1 GLN 500 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2okuB1 GLN 500 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 2okuB1 GLN 500 HG3 0.01 -0.03 -0.04 -0.04 2.39 2.29 2okuB1 GLN 500 HE21 0.01 0.04 -0.02 -0.04 6.97 6.95 2okuB1 GLN 500 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 2okuB1 GLU 501 H 0.00 0.12 -0.11 -0.55 8.60 8.07 2okuB1 GLU 501 HA 0.03 0.09 0.43 -0.75 4.29 4.09 2okuB1 GLU 501 HB2 0.01 0.05 -0.03 -0.04 2.09 2.08 2okuB1 GLU 501 HB3 0.02 0.05 0.05 -0.04 1.99 2.07 2okuB1 GLU 501 HG2 0.01 -0.05 0.08 -0.04 2.34 2.33 2okuB1 GLU 501 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 2okuB1 LEU 502 H -0.02 0.11 -0.31 -0.55 8.37 7.60 2okuB1 LEU 502 HA -0.10 0.09 0.41 -0.75 4.35 3.99 2okuB1 LEU 502 HB2 -0.11 -0.03 0.06 -0.04 1.64 1.52 2okuB1 LEU 502 HB3 -0.08 0.13 0.10 -0.04 1.64 1.75 2okuB1 LEU 502 HG -0.17 -0.03 -0.21 -0.04 1.64 1.19 2okuB1 LEU 502 HD13 -0.76 0.00 -0.01 -0.04 0.93 0.12 2okuB1 LEU 502 HD23 -0.15 0.04 0.01 -0.04 0.89 0.74 2okuB1 LEU 503 H -0.02 0.46 -0.09 -0.55 8.37 8.18 2okuB1 LEU 503 HA -0.02 0.06 0.38 -0.75 4.35 4.02 2okuB1 LEU 503 HB2 -0.02 0.06 0.02 -0.04 1.64 1.66 2okuB1 LEU 503 HB3 -0.00 0.03 0.11 -0.04 1.64 1.73 2okuB1 LEU 503 HG 0.00 -0.05 -0.18 -0.04 1.64 1.36 2okuB1 LEU 503 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 2okuB1 LEU 503 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2okuB1 ASP 504 H 0.02 0.57 -0.16 -0.55 8.40 8.29 2okuB1 ASP 504 HA 0.02 -0.03 0.48 -0.75 4.63 4.35 2okuB1 ASP 504 HB2 0.04 0.12 0.22 -0.04 2.71 3.05 2okuB1 ASP 504 HB3 0.06 0.01 -0.04 -0.04 2.70 2.70 2okuB1 PHE 505 H 0.16 0.57 -0.15 -0.55 8.34 8.36 2okuB1 PHE 505 HA 0.01 -0.01 0.47 -0.75 4.62 4.34 2okuB1 PHE 505 HB2 0.00 -0.02 0.14 -0.04 3.15 3.24 2okuB1 PHE 505 HB3 -0.11 0.12 0.21 -0.04 3.06 3.24 2okuB1 PHE 505 HD2 -0.11 0.01 0.00 -0.04 7.28 7.14 2okuB1 PHE 505 HE2 0.24 0.00 -0.01 -0.04 7.38 7.57 2okuB1 PHE 505 HZ 0.32 0.00 -0.01 -0.04 7.32 7.60 2okuB1 GLN 506 H 0.00 0.48 -0.23 -0.55 8.47 8.18 2okuB1 GLN 506 HA -0.25 0.09 0.50 -0.75 4.36 3.94 2okuB1 GLN 506 HB2 -0.03 0.05 0.04 -0.04 2.15 2.17 2okuB1 GLN 506 HB3 -0.02 -0.08 0.08 -0.04 2.02 1.96 2okuB1 GLN 506 HG2 0.01 0.13 0.03 -0.04 2.40 2.53 2okuB1 GLN 506 HG3 -0.04 0.01 -0.02 -0.04 2.39 2.31 2okuB1 GLN 506 HE21 0.25 0.02 0.01 -0.04 6.97 7.22 2okuB1 GLN 506 HE22 -0.16 0.05 0.02 -0.04 7.69 7.56 2okuB1 ALA 507 H -0.05 0.42 -0.28 -0.55 8.40 7.95 2okuB1 ALA 507 HA -0.02 0.00 0.24 -0.75 4.34 3.81 2okuB1 ALA 507 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 2okuB1 ARG 508 H -0.08 0.25 -0.15 -0.55 8.46 7.93 2okuB1 ARG 508 HA -0.07 0.00 0.36 -0.75 4.34 3.88 2okuB1 ARG 508 HB2 -0.10 0.06 0.07 -0.04 1.90 1.88 2okuB1 ARG 508 HB3 -0.07 0.00 0.01 -0.04 1.80 1.70 2okuB1 ARG 508 HG2 -0.05 -0.04 0.07 -0.04 1.67 1.61 2okuB1 ARG 508 HG3 -0.06 0.07 0.05 -0.04 1.67 1.69 2okuB1 ARG 508 HD2 -0.05 0.01 0.03 -0.04 3.22 3.17 2okuB1 ARG 508 HD3 -0.04 -0.06 0.03 -0.04 3.22 3.10 2okuB1 ARG 509 H -0.11 0.18 -0.14 -0.55 8.46 7.84 2okuB1 ARG 509 HA -0.07 0.00 0.57 -0.75 4.34 4.09 2okuB1 ARG 509 HB2 -0.07 0.14 0.16 -0.04 1.90 2.09 2okuB1 ARG 509 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.73 2okuB1 ARG 509 HG2 -0.08 -0.02 0.07 -0.04 1.67 1.59 2okuB1 ARG 509 HG3 -0.13 -0.07 0.05 -0.04 1.67 1.48 2okuB1 ARG 509 HD2 -0.03 0.04 0.03 -0.04 3.22 3.22 2okuB1 ARG 509 HD3 0.13 0.02 0.01 -0.04 3.22 3.34 2okuB1 LEU 510 H -0.04 0.50 -0.14 -0.55 8.37 8.14 2okuB1 LEU 510 HA -0.01 0.07 0.44 -0.75 4.35 4.10 2okuB1 LEU 510 HB2 -0.01 0.04 0.07 -0.04 1.64 1.69 2okuB1 LEU 510 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 2okuB1 LEU 510 HG -0.00 0.14 -0.09 -0.04 1.64 1.65 2okuB1 LEU 510 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2okuB1 LEU 510 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 2okuB1 VAL 511 H -0.06 0.51 -0.06 -0.55 8.24 8.08 2okuB1 VAL 511 HA -0.10 0.00 0.54 -0.75 4.13 3.82 2okuB1 VAL 511 HB -0.10 0.10 0.18 -0.04 2.12 2.26 2okuB1 VAL 511 HG13 -0.18 -0.03 -0.10 -0.04 0.97 0.62 2okuB1 VAL 511 HG23 -0.07 0.01 0.03 -0.04 0.95 0.88 2okuB1 GLU 512 H -0.11 0.57 -0.11 -0.55 8.60 8.41 2okuB1 GLU 512 HA -0.26 -0.06 0.25 -0.75 4.29 3.45 2okuB1 GLU 512 HB2 -0.07 0.24 0.22 -0.04 2.09 2.44 2okuB1 GLU 512 HB3 -0.09 -0.07 0.13 -0.04 1.99 1.92 2okuB1 GLU 512 HG2 -0.12 -0.09 0.04 -0.04 2.34 2.14 2okuB1 GLU 512 HG3 -0.10 0.20 0.08 -0.04 2.34 2.49 2okuB1 THR 514 HA -0.01 -0.11 0.39 -0.75 4.39 3.91 2okuB1 THR 514 HB -0.11 0.11 0.11 -0.04 4.32 4.39 2okuB1 THR 514 HG23 0.02 -0.06 -0.09 -0.04 1.22 1.05 2okuB1 ALA 515 H -0.28 0.75 -0.85 -0.55 8.40 7.48 2okuB1 ALA 515 HA -0.52 -0.09 0.39 -0.75 4.34 3.36 2okuB1 ALA 515 HB3 -0.85 0.02 0.08 -0.04 1.41 0.62 2okuB1 HIS 516 H -0.34 0.56 0.15 -0.55 8.41 8.23 2okuB1 HIS 516 HA -0.04 -0.01 0.50 -0.75 4.63 4.32 2okuB1 HIS 516 HB2 -0.06 0.04 0.04 -0.04 3.26 3.25 2okuB1 HIS 516 HB3 -0.02 -0.04 0.01 -0.04 3.20 3.11 2okuB1 HIS 516 HD2 -0.09 0.05 -0.05 -0.04 6.97 6.84 2okuB1 HIS 516 HE1 -0.06 -0.04 -0.01 -0.04 7.75 7.60 2okuB1 ALA 517 H 0.04 0.22 -0.20 -0.55 8.40 7.92 2okuB1 ALA 517 HA 0.12 0.08 0.58 -0.75 4.34 4.36 2okuB1 ALA 517 HB3 0.13 0.05 0.16 -0.04 1.41 1.72 2okuB1 VAL 518 H 0.02 0.54 0.04 -0.55 8.24 8.28 2okuB1 VAL 518 HA 0.21 0.03 0.38 -0.75 4.13 3.99 2okuB1 VAL 518 HB -0.09 0.03 0.18 -0.04 2.12 2.19 2okuB1 VAL 518 HG13 0.26 -0.02 -0.14 -0.04 0.97 1.03 2okuB1 VAL 518 HG23 0.12 0.03 -0.00 -0.04 0.95 1.06 2okuB1 PHE 519 H 0.05 0.82 0.07 -0.55 8.34 8.73 2okuB1 PHE 519 HA -0.02 -0.03 0.42 -0.75 4.62 4.24 2okuB1 PHE 519 HB2 0.05 0.13 0.14 -0.04 3.15 3.43 2okuB1 PHE 519 HB3 0.03 -0.07 -0.03 -0.04 3.06 2.96 2okuB1 PHE 519 HD2 0.01 -0.04 -0.04 -0.04 7.28 7.16 2okuB1 PHE 519 HE2 -0.05 -0.03 -0.02 -0.04 7.38 7.23 2okuB1 PHE 519 HZ -0.07 -0.03 -0.02 -0.04 7.32 7.16 2okuB1 GLY 520 H 0.18 0.48 -0.31 -0.55 8.43 8.23 2okuB1 GLY 520 HA2 0.07 -0.07 0.39 -0.51 4.01 3.89 2okuB1 GLY 520 HA3 0.04 0.12 0.32 -0.51 4.01 3.98 2okuB1 HIS 521 H 0.13 0.49 -0.18 -0.55 8.41 8.30 2okuB1 HIS 521 HA -0.06 0.05 0.48 -0.75 4.63 4.35 2okuB1 HIS 521 HB2 -0.36 0.12 0.20 -0.04 3.26 3.18 2okuB1 HIS 521 HB3 -0.43 -0.06 0.02 -0.04 3.20 2.68 2okuB1 HIS 521 HD2 0.07 0.04 -0.06 -0.04 6.97 6.97 2okuB1 HIS 521 HE1 0.08 0.11 -0.10 -0.04 7.75 7.80 2okuB1 LEU 522 H -0.05 0.35 -0.13 -0.55 8.37 8.00 2okuB1 LEU 522 HA -0.11 -0.00 0.44 -0.75 4.35 3.93 2okuB1 LEU 522 HB2 -0.05 0.14 0.17 -0.04 1.64 1.85 2okuB1 LEU 522 HB3 -0.07 -0.10 0.04 -0.04 1.64 1.47 2okuB1 LEU 522 HG -0.06 0.24 0.07 -0.04 1.64 1.85 2okuB1 LEU 522 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.85 2okuB1 LEU 522 HD23 -0.07 -0.02 -0.00 -0.04 0.89 0.75 2okuB1 LEU 523 H -0.04 0.49 -0.23 -0.55 8.37 8.04 2okuB1 LEU 523 HA -0.09 -0.04 0.37 -0.75 4.35 3.84 2okuB1 LEU 523 HB2 -0.05 0.19 0.17 -0.04 1.64 1.91 2okuB1 LEU 523 HB3 -0.15 -0.13 0.14 -0.04 1.64 1.46 2okuB1 LEU 523 HG -0.08 0.32 0.02 -0.04 1.64 1.87 2okuB1 LEU 523 HD13 -0.30 -0.03 -0.02 -0.04 0.93 0.54 2okuB1 LEU 523 HD23 -0.25 -0.04 -0.10 -0.04 0.89 0.46 2okuB1 LEU 525 HA 0.02 -0.11 0.34 -0.75 4.35 3.85 2okuB1 LEU 525 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 2okuB1 LEU 525 HB3 0.02 -0.10 0.01 -0.04 1.64 1.53 2okuB1 LEU 525 HG 0.01 0.27 0.14 -0.04 1.64 2.02 2okuB1 LEU 525 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 2okuB1 LEU 525 HD23 0.06 -0.02 0.05 -0.04 0.89 0.94 2okuB1 ALA 526 H 0.00 0.57 -0.76 -0.55 8.40 7.67 2okuB1 ALA 526 HA 0.06 -0.01 0.50 -0.75 4.34 4.13 2okuB1 ALA 526 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 2okuB1 ALA 527 H 0.05 0.64 0.26 -0.55 8.40 8.80 2okuB1 ALA 527 HA 0.11 0.10 0.39 -0.75 4.34 4.19 2okuB1 ALA 527 HB3 0.05 0.01 -0.09 -0.04 1.41 1.35 2okuB1 ASN 528 H 0.03 0.22 -0.29 -0.55 8.53 7.94 2okuB1 ASN 528 HA 0.01 -0.04 0.38 -0.75 4.76 4.37 2okuB1 ASN 528 HB2 0.02 0.05 0.09 -0.04 2.88 3.00 2okuB1 ASN 528 HB3 0.02 0.19 0.10 -0.04 2.79 3.06 2okuB1 ASN 528 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 2okuB1 ASN 528 HD22 0.02 0.08 -0.05 -0.04 7.74 7.75 2okuB1 ASP 529 H 0.02 0.46 -0.31 -0.55 8.40 8.02 2okuB1 ASP 529 HA -0.01 0.04 0.56 -0.75 4.63 4.46 2okuB1 ASP 529 HB2 0.01 0.15 0.17 -0.04 2.71 3.00 2okuB1 ASP 529 HB3 -0.01 -0.10 0.07 -0.04 2.70 2.62 2okuB1 ASP 530 H -0.02 0.33 -0.42 -0.55 8.40 7.74 2okuB1 ASP 530 HA -0.10 0.05 0.79 -0.75 4.63 4.62 2okuB1 ASP 530 HB2 -0.20 0.10 -0.21 -0.04 2.71 2.37 2okuB1 ASP 530 HB3 -0.35 0.06 0.12 -0.04 2.70 2.49 2okuB1 ASP 531 H -0.05 0.19 0.11 -0.55 8.40 8.10 2okuB1 ASP 531 HA 0.00 0.19 0.40 -0.75 4.63 4.47 2okuB1 ASP 531 HB2 -0.02 0.07 0.14 -0.04 2.71 2.87 2okuB1 ASP 531 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.67 2okuB1 SER 532 H -0.11 0.09 -0.32 -0.55 8.46 7.58 2okuB1 SER 532 HA -0.01 0.05 0.46 -0.75 4.49 4.24 2okuB1 SER 532 HB2 -0.39 0.05 -0.04 -0.04 3.95 3.53 2okuB1 SER 532 HB3 -0.06 0.01 0.04 -0.04 3.93 3.88 2okuB1 PHE 533 H 0.01 0.63 -0.22 -0.55 8.34 8.22 2okuB1 PHE 533 HA -0.01 0.08 0.73 -0.75 4.62 4.66 2okuB1 PHE 533 HB2 -0.03 0.28 0.02 -0.04 3.15 3.39 2okuB1 PHE 533 HB3 -0.04 -0.05 0.07 -0.04 3.06 2.99 2okuB1 PHE 533 HD2 -0.03 0.05 -0.20 -0.04 7.28 7.06 2okuB1 PHE 533 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.27 2okuB1 PHE 533 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.22 2okuB1 ARG 534 H 0.09 0.55 -0.23 -0.55 8.46 8.32 2okuB1 ARG 534 HA 0.06 0.07 0.38 -0.75 4.34 4.10 2okuB1 ARG 534 HB2 0.04 0.04 0.14 -0.04 1.90 2.08 2okuB1 ARG 534 HB3 0.04 0.03 0.17 -0.04 1.80 2.00 2okuB1 ARG 534 HG2 0.03 -0.03 -0.16 -0.04 1.67 1.46 2okuB1 ARG 534 HG3 0.03 -0.00 -0.01 -0.04 1.67 1.64 2okuB1 ARG 534 HD2 0.02 0.01 -0.10 -0.04 3.22 3.11 2okuB1 ARG 534 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 2okuB1 GLN 535 H 0.06 0.21 -0.07 -0.55 8.47 8.13 2okuB1 GLN 535 HA 0.04 0.07 0.42 -0.75 4.36 4.13 2okuB1 GLN 535 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 2okuB1 GLN 535 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 2okuB1 GLN 535 HG2 0.03 -0.00 -0.15 -0.04 2.40 2.24 2okuB1 GLN 535 HG3 0.03 -0.00 0.04 -0.04 2.39 2.41 2okuB1 GLN 535 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 2okuB1 GLN 535 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2okuB1 SER 536 H 0.07 0.15 -0.19 -0.55 8.46 7.94 2okuB1 SER 536 HA 0.08 0.02 0.48 -0.75 4.49 4.31 2okuB1 SER 536 HB2 -0.06 0.11 0.11 -0.04 3.95 4.07 2okuB1 SER 536 HB3 -0.04 0.00 0.02 -0.04 3.93 3.86 2okuB1 ALA 537 H 0.03 0.65 -0.09 -0.55 8.40 8.44 2okuB1 ALA 537 HA -0.02 -0.01 0.51 -0.75 4.34 4.07 2okuB1 ALA 537 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 2okuB1 GLU 538 H 0.05 0.58 -0.10 -0.55 8.60 8.58 2okuB1 GLU 538 HA 0.04 0.03 0.46 -0.75 4.29 4.07 2okuB1 GLU 538 HB2 0.04 0.14 0.21 -0.04 2.09 2.44 2okuB1 GLU 538 HB3 0.03 -0.07 0.00 -0.04 1.99 1.91 2okuB1 GLU 538 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2okuB1 GLU 538 HG3 0.03 0.20 0.07 -0.04 2.34 2.60 2okuB1 VAL 539 H 0.07 0.51 -0.10 -0.55 8.24 8.17 2okuB1 VAL 539 HA 0.03 0.02 0.52 -0.75 4.13 3.94 2okuB1 VAL 539 HB 0.06 0.10 0.18 -0.04 2.12 2.42 2okuB1 VAL 539 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.79 2okuB1 VAL 539 HG23 0.02 0.06 0.05 -0.04 0.95 1.04 2okuB1 TYR 540 H 0.27 0.57 -0.08 -0.55 8.29 8.51 2okuB1 TYR 540 HA 0.03 -0.02 0.48 -0.75 4.56 4.31 2okuB1 TYR 540 HB2 -0.01 0.16 0.23 -0.04 3.06 3.40 2okuB1 TYR 540 HB3 0.05 -0.02 0.00 -0.04 2.98 2.97 2okuB1 TYR 540 HD2 -0.04 0.15 0.05 -0.04 7.15 7.28 2okuB1 TYR 540 HE2 -0.12 -0.03 -0.01 -0.04 6.85 6.65 2okuB1 LEU 541 H 0.14 0.53 -0.20 -0.55 8.37 8.30 2okuB1 LEU 541 HA 0.10 0.01 0.42 -0.75 4.35 4.13 2okuB1 LEU 541 HB2 0.04 0.06 0.10 -0.04 1.64 1.80 2okuB1 LEU 541 HB3 0.05 0.12 0.20 -0.04 1.64 1.97 2okuB1 LEU 541 HG 0.02 -0.07 -0.24 -0.04 1.64 1.31 2okuB1 LEU 541 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 2okuB1 LEU 541 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 2okuB1 ARG 542 H 0.06 0.54 -0.12 -0.55 8.46 8.39 2okuB1 ARG 542 HA 0.01 0.01 0.48 -0.75 4.34 4.08 2okuB1 ARG 542 HB2 0.03 0.13 0.20 -0.04 1.90 2.23 2okuB1 ARG 542 HB3 0.01 -0.06 0.03 -0.04 1.80 1.74 2okuB1 ARG 542 HG2 0.01 -0.04 0.04 -0.04 1.67 1.63 2okuB1 ARG 542 HG3 0.02 0.20 0.09 -0.04 1.67 1.94 2okuB1 ARG 542 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 2okuB1 ARG 542 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 2okuB1 TYR 543 H 0.13 0.53 -0.16 -0.55 8.29 8.24 2okuB1 TYR 543 HA -0.07 -0.02 0.56 -0.75 4.56 4.28 2okuB1 TYR 543 HB2 -0.12 -0.02 0.13 -0.04 3.06 3.01 2okuB1 TYR 543 HB3 -0.08 0.21 0.25 -0.04 2.98 3.31 2okuB1 TYR 543 HD2 -0.01 0.04 -0.01 -0.04 7.15 7.13 2okuB1 TYR 543 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.83 2okuB1 GLY 544 H 0.14 0.66 -0.01 -0.55 8.43 8.68 2okuB1 GLY 544 HA2 -0.41 -0.04 0.45 -0.51 4.01 3.49 2okuB1 GLY 544 HA3 0.02 0.12 0.32 -0.51 4.01 3.96 2okuB1 GLN 545 H -0.06 0.72 -0.11 -0.55 8.47 8.48 2okuB1 GLN 545 HA -0.09 0.01 0.48 -0.75 4.36 4.02 2okuB1 GLN 545 HB2 -0.04 0.10 0.18 -0.04 2.15 2.35 2okuB1 GLN 545 HB3 -0.05 -0.06 -0.02 -0.04 2.02 1.85 2okuB1 GLN 545 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.31 2okuB1 GLN 545 HG3 -0.01 0.14 0.01 -0.04 2.39 2.49 2okuB1 GLN 545 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 2okuB1 GLN 545 HE22 -0.01 0.06 -0.05 -0.04 7.69 7.66 2okuB1 ALA 546 H -0.13 0.61 -0.11 -0.55 8.40 8.23 2okuB1 ALA 546 HA -0.10 -0.00 0.50 -0.75 4.34 3.99 2okuB1 ALA 546 HB3 -0.11 0.02 0.14 -0.04 1.41 1.42 2okuB1 GLU 547 H -0.43 0.61 -0.08 -0.55 8.60 8.16 2okuB1 GLU 547 HA -0.24 -0.00 0.50 -0.75 4.29 3.78 2okuB1 GLU 547 HB2 -1.04 0.09 0.16 -0.04 2.09 1.26 2okuB1 GLU 547 HB3 -0.36 -0.05 0.05 -0.04 1.99 1.58 2okuB1 GLU 547 HG2 -0.88 0.22 0.07 -0.04 2.34 1.71 2okuB1 GLU 547 HG3 -0.65 -0.05 0.00 -0.04 2.34 1.60 2okuB1 GLN 548 H -0.37 0.74 -0.07 -0.55 8.47 8.23 2okuB1 GLN 548 HA -0.07 -0.01 0.45 -0.75 4.36 3.98 2okuB1 GLN 548 HB2 -0.11 0.15 0.19 -0.04 2.15 2.34 2okuB1 GLN 548 HB3 -0.05 -0.06 -0.05 -0.04 2.02 1.82 2okuB1 GLN 548 HG2 0.03 -0.04 -0.03 -0.04 2.40 2.31 2okuB1 GLN 548 HG3 -0.10 0.16 -0.02 -0.04 2.39 2.38 2okuB1 GLN 548 HE21 0.04 0.01 -0.08 -0.04 6.97 6.90 2okuB1 GLN 548 HE22 0.06 -0.00 -0.09 -0.04 7.69 7.62 2okuB1 GLU 549 H -0.11 0.55 -0.24 -0.55 8.60 8.25 2okuB1 GLU 549 HA -0.04 -0.01 0.36 -0.75 4.29 3.84 2okuB1 GLU 549 HB2 -0.05 0.04 0.12 -0.04 2.09 2.16 2okuB1 GLU 549 HB3 -0.07 0.19 0.20 -0.04 1.99 2.27 2okuB1 GLU 549 HG2 -0.03 -0.02 -0.18 -0.04 2.34 2.07 2okuB1 GLU 549 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 2okuB1 LYS 550 H -0.08 0.45 -0.17 -0.55 8.42 8.06 2okuB1 LYS 550 HA -0.01 0.01 0.43 -0.75 4.32 4.00 2okuB1 LYS 550 HB2 -0.07 0.15 0.19 -0.04 1.87 2.09 2okuB1 LYS 550 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 2okuB1 LYS 550 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.36 2okuB1 LYS 550 HG3 -0.07 0.17 0.09 -0.04 1.46 1.61 2okuB1 LYS 550 HD2 -0.10 0.01 0.00 -0.04 1.69 1.56 2okuB1 LYS 550 HD3 -0.05 -0.04 0.00 -0.04 1.68 1.55 2okuB1 LYS 550 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2okuB1 LYS 550 HE3 -0.08 0.03 -0.07 -0.04 2.99 2.83 2okuB1 ILE 551 H -0.04 0.55 -0.07 -0.55 8.25 8.15 2okuB1 ILE 551 HA 0.04 -0.01 0.49 -0.75 4.18 3.94 2okuB1 ILE 551 HB 0.00 0.11 0.16 -0.04 1.89 2.12 2okuB1 ILE 551 HG12 -0.02 -0.08 0.07 -0.04 1.49 1.41 2okuB1 ILE 551 HG13 -0.03 0.05 0.09 -0.04 1.21 1.28 2okuB1 ILE 551 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 2okuB1 ILE 551 HD13 0.07 0.00 -0.03 -0.04 0.88 0.89 2okuB1 ASP 552 H -0.01 0.75 -0.06 -0.55 8.40 8.53 2okuB1 ASP 552 HA -0.01 -0.01 0.36 -0.75 4.63 4.21 2okuB1 ASP 552 HB2 -0.02 0.05 0.07 -0.04 2.71 2.77 2okuB1 ASP 552 HB3 -0.03 0.07 0.14 -0.04 2.70 2.84 2okuB1 SER 553 H 0.00 0.62 -0.10 -0.55 8.46 8.43 2okuB1 SER 553 HA -0.03 0.02 0.45 -0.75 4.49 4.17 2okuB1 SER 553 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 2okuB1 SER 553 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 2okuB1 TYR 554 H 0.15 0.53 -0.18 -0.55 8.29 8.24 2okuB1 TYR 554 HA 0.04 0.01 0.42 -0.75 4.56 4.27 2okuB1 TYR 554 HB2 0.02 0.02 0.14 -0.04 3.06 3.19 2okuB1 TYR 554 HB3 0.02 0.07 0.20 -0.04 2.98 3.23 2okuB1 TYR 554 HD2 0.05 0.01 -0.10 -0.04 7.15 7.07 2okuB1 TYR 554 HE2 0.10 -0.02 -0.04 -0.04 6.85 6.85 2okuB1 VAL 555 H 0.16 0.70 -0.00 -0.55 8.24 8.54 2okuB1 VAL 555 HA 0.13 -0.01 0.49 -0.75 4.13 3.99 2okuB1 VAL 555 HB 0.06 0.10 0.11 -0.04 2.12 2.35 2okuB1 VAL 555 HG13 0.18 -0.01 -0.12 -0.04 0.97 0.98 2okuB1 VAL 555 HG23 0.14 0.00 0.02 -0.04 0.95 1.07 2okuB1 ARG 556 H -0.07 0.54 -0.18 -0.55 8.46 8.21 2okuB1 ARG 556 HA -0.27 0.06 0.45 -0.75 4.34 3.83 2okuB1 ARG 556 HB2 -0.18 0.10 0.10 -0.04 1.90 1.88 2okuB1 ARG 556 HB3 -0.31 -0.07 0.08 -0.04 1.80 1.46 2okuB1 ARG 556 HG2 -1.29 -0.04 0.02 -0.04 1.67 0.32 2okuB1 ARG 556 HG3 -0.42 0.02 0.05 -0.04 1.67 1.28 2okuB1 ARG 556 HD2 -0.19 0.02 -0.08 -0.04 3.22 2.93 2okuB1 ARG 556 HD3 -0.29 -0.05 -0.02 -0.04 3.22 2.82 2okuB1 ALA 557 H -0.04 0.27 -0.48 -0.55 8.40 7.60 2okuB1 ALA 557 HA -0.01 0.06 0.73 -0.75 4.34 4.37 2okuB1 ALA 557 HB3 -0.07 -0.02 0.11 -0.04 1.41 1.39 2okuB1 PHE 558 H 0.13 0.28 -0.30 -0.55 8.34 7.89 2okuB1 PHE 558 HA -0.13 -0.06 0.30 -0.75 4.62 3.98 2okuB1 PHE 558 HB2 -0.01 -0.01 0.15 -0.04 3.15 3.24 2okuB1 PHE 558 HB3 0.08 0.16 0.12 -0.04 3.06 3.38 2okuB1 PHE 558 HD2 0.10 0.01 -0.19 -0.04 7.28 7.16 2okuB1 PHE 558 HE2 -0.39 -0.05 -0.12 -0.04 7.38 6.79 2okuB1 PHE 558 HZ -0.19 -0.10 -0.16 -0.04 7.32 6.83 2okuB1 ARG 559 H -0.76 0.25 0.26 -0.55 8.46 7.66 2okuB1 ARG 559 HA -0.36 0.12 0.40 -0.75 4.34 3.75 2okuB1 ARG 559 HB2 -0.26 -0.07 0.01 -0.04 1.90 1.55 2okuB1 ARG 559 HB3 -0.18 -0.06 0.12 -0.04 1.80 1.64 2okuB1 ARG 559 HG2 -0.13 0.21 -0.48 -0.04 1.67 1.24 2okuB1 ARG 559 HG3 -0.10 -0.09 -0.03 -0.04 1.67 1.41 2okuB1 ARG 559 HD2 -0.04 -0.13 0.04 -0.04 3.22 3.05 2okuB1 ARG 559 HD3 0.00 0.20 0.13 -0.04 3.22 3.51 2okuB1 PRO 560 HA -0.32 0.10 0.07 -0.51 4.44 3.78 2okuB1 PRO 560 HB2 -0.06 0.01 0.07 -0.04 2.28 2.27 2okuB1 PRO 560 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2okuB1 PRO 560 HG2 -0.10 0.03 0.05 -0.04 2.03 1.98 2okuB1 PRO 560 HG3 -0.03 0.04 0.06 -0.04 2.03 2.05 2okuB1 PRO 560 HD2 -0.16 0.13 0.14 -0.04 3.68 3.75 2okuB1 PRO 560 HD3 -0.06 0.15 0.13 -0.04 3.65 3.83