============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 8 0.900 59.618 5.069 32.729 -99.200 -91.000 PHE 9 1.000 54.524 9.518 36.067 -99.200 -91.000 TRP 13 1.040 49.669 7.640 45.109 -99.200 -91.000 TRP6 13 1.020 48.765 7.220 42.963 -99.200 -91.000 PHE 14 1.000 47.468 1.446 40.522 -99.200 -91.000 HIS 15 0.900 47.799 0.189 48.054 -99.200 -91.000 TYR 31 0.840 48.377 3.972 56.935 -99.200 -91.000 PHE 42 1.000 46.061 9.528 47.732 -99.200 -91.000 PHE 50 1.000 30.743 2.838 36.829 -99.200 -91.000 TYR 54 0.840 42.805 2.360 36.694 -99.200 -91.000 PHE 58 1.000 38.089 11.528 49.549 -99.200 -91.000 TRP 59 1.040 40.431 8.832 57.853 -99.200 -91.000 TRP6 59 1.020 39.122 7.095 58.791 -99.200 -91.000 HIS 66 0.900 34.854 3.979 48.508 -99.200 -91.000 TYR 80 0.840 44.553 7.410 33.424 -99.200 -91.000 TYR 81 0.840 37.065 12.267 32.474 -99.200 -91.000 PHE 88 1.000 44.462 16.043 36.209 -99.200 -91.000 TYR 92 0.840 53.515 11.492 39.817 -99.200 -91.000 HIS 97 0.900 44.502 19.857 39.850 -99.200 -91.000 TYR 98 0.840 41.505 16.576 41.578 -99.200 -91.000 HIS 102 0.900 40.091 22.958 48.945 -99.200 -91.000 PHE 108 1.000 29.301 14.431 46.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx0A1 ASP 520 HA 0.07 -0.02 0.11 -0.75 4.63 4.04 2dx0A1 ASP 520 HB2 0.06 -0.00 0.03 -0.04 2.71 2.75 2dx0A1 ASP 520 HB3 0.10 -0.06 -0.05 -0.04 2.70 2.65 2dx0A1 THR 521 H 0.07 0.19 0.05 -0.55 8.28 8.05 2dx0A1 THR 521 HA 0.19 0.02 0.45 -0.75 4.39 4.29 2dx0A1 THR 521 HB -0.39 -0.03 0.01 -0.04 4.32 3.86 2dx0A1 THR 521 HG23 0.17 -0.00 0.02 -0.04 1.22 1.37 2dx0A1 PRO 522 HA 0.08 0.18 0.40 -0.51 4.44 4.60 2dx0A1 PRO 522 HB2 0.11 -0.12 0.02 -0.04 2.28 2.25 2dx0A1 PRO 522 HB3 0.23 0.12 0.11 -0.04 2.02 2.43 2dx0A1 PRO 522 HG2 -0.25 -0.10 0.03 -0.04 2.03 1.66 2dx0A1 PRO 522 HG3 -0.32 0.05 0.03 -0.04 2.03 1.74 2dx0A1 PRO 522 HD2 -0.52 0.04 0.17 -0.04 3.68 3.32 2dx0A1 PRO 522 HD3 0.23 0.20 0.18 -0.04 3.65 4.22 2dx0A1 PRO 523 HA -0.05 0.11 0.47 -0.51 4.44 4.46 2dx0A1 PRO 523 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 2dx0A1 PRO 523 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 2dx0A1 PRO 523 HG2 0.06 -0.01 0.08 -0.04 2.03 2.12 2dx0A1 PRO 523 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 2dx0A1 PRO 523 HD2 0.09 0.08 0.23 -0.04 3.68 4.03 2dx0A1 PRO 523 HD3 0.04 0.23 0.17 -0.04 3.65 4.05 2dx0A1 THR 524 H 0.08 0.10 -0.37 -0.55 8.28 7.55 2dx0A1 THR 524 HA 0.09 0.14 0.50 -0.75 4.39 4.37 2dx0A1 THR 524 HB 0.27 0.11 0.25 -0.04 4.32 4.90 2dx0A1 THR 524 HG23 0.19 0.01 0.05 -0.04 1.22 1.42 2dx0A1 GLU 525 H -0.04 0.53 -0.43 -0.55 8.60 8.11 2dx0A1 GLU 525 HA 0.33 0.12 0.90 -0.75 4.29 4.88 2dx0A1 GLU 525 HB2 -0.21 0.16 -0.07 -0.04 2.09 1.93 2dx0A1 GLU 525 HB3 -0.06 -0.04 0.08 -0.04 1.99 1.92 2dx0A1 GLU 525 HG2 -0.16 0.05 -0.12 -0.04 2.34 2.07 2dx0A1 GLU 525 HG3 -0.42 0.02 -0.05 -0.04 2.34 1.85 2dx0A1 LEU 526 H -0.17 0.31 -0.17 -0.55 8.37 7.79 2dx0A1 LEU 526 HA -0.24 0.07 0.32 -0.75 4.35 3.75 2dx0A1 LEU 526 HB2 -0.46 -0.00 0.11 -0.04 1.64 1.24 2dx0A1 LEU 526 HB3 -0.59 -0.00 -0.00 -0.04 1.64 1.01 2dx0A1 LEU 526 HG -0.14 0.01 0.22 -0.04 1.64 1.70 2dx0A1 LEU 526 HD13 -0.13 -0.01 0.07 -0.04 0.93 0.82 2dx0A1 LEU 526 HD23 -0.14 0.00 0.01 -0.04 0.89 0.73 2dx0A1 HIS 527 H -0.56 0.07 -0.29 -0.55 8.41 7.08 2dx0A1 HIS 527 HA -0.22 0.26 0.89 -0.75 4.63 4.80 2dx0A1 HIS 527 HB2 -0.57 -0.02 0.02 -0.04 3.26 2.66 2dx0A1 HIS 527 HB3 -0.28 0.00 0.16 -0.04 3.20 3.03 2dx0A1 HIS 527 HD2 -0.21 0.01 -0.03 -0.04 6.97 6.70 2dx0A1 HIS 527 HE1 -0.08 0.01 -0.05 -0.04 7.75 7.59 2dx0A1 PHE 528 H -0.21 0.59 -0.26 -0.55 8.34 7.91 2dx0A1 PHE 528 HA -0.22 0.17 0.98 -0.75 4.62 4.80 2dx0A1 PHE 528 HB2 -0.14 0.03 0.02 -0.04 3.15 3.01 2dx0A1 PHE 528 HB3 -0.36 0.03 -0.06 -0.04 3.06 2.63 2dx0A1 PHE 528 HD2 -0.38 0.02 0.03 -0.04 7.28 6.90 2dx0A1 PHE 528 HE2 -0.11 0.13 0.01 -0.04 7.38 7.37 2dx0A1 PHE 528 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 2dx0A1 GLY 529 H 0.10 0.15 0.13 -0.55 8.43 8.27 2dx0A1 GLY 529 HA2 -0.03 0.13 0.64 -0.51 4.01 4.23 2dx0A1 GLY 529 HA3 0.04 0.02 0.33 -0.51 4.01 3.90 2dx0A1 GLU 530 H -0.21 0.25 0.06 -0.55 8.60 8.15 2dx0A1 GLU 530 HA -0.69 0.15 0.84 -0.75 4.29 3.84 2dx0A1 GLU 530 HB2 -0.64 0.08 0.15 -0.04 2.09 1.64 2dx0A1 GLU 530 HB3 -2.12 -0.09 0.05 -0.04 1.99 -0.22 2dx0A1 GLU 530 HG2 -0.03 0.06 -0.24 -0.04 2.34 2.09 2dx0A1 GLU 530 HG3 -0.11 0.14 -0.69 -0.04 2.34 1.63 2dx0A1 LYS 531 H -0.27 0.21 -0.00 -0.55 8.42 7.81 2dx0A1 LYS 531 HA -0.20 0.11 0.41 -0.75 4.32 3.89 2dx0A1 LYS 531 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 2dx0A1 LYS 531 HB3 -0.06 0.06 0.04 -0.04 1.79 1.79 2dx0A1 LYS 531 HG2 -0.05 0.03 0.05 -0.04 1.46 1.45 2dx0A1 LYS 531 HG3 -0.04 -0.06 0.03 -0.04 1.46 1.35 2dx0A1 LYS 531 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 2dx0A1 LYS 531 HD3 0.00 0.03 0.01 -0.04 1.68 1.69 2dx0A1 LYS 531 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 2dx0A1 LYS 531 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2dx0A1 TRP 532 H -0.84 -0.01 -0.32 -0.55 7.97 6.25 2dx0A1 TRP 532 HA -0.34 0.21 0.55 -0.75 4.62 4.28 2dx0A1 TRP 532 HB2 -0.39 -0.08 0.01 -0.04 3.23 2.73 2dx0A1 TRP 532 HB3 -0.70 0.09 0.03 -0.04 3.23 2.60 2dx0A1 TRP 532 HD1 -0.03 0.04 -0.01 -0.04 7.22 7.18 2dx0A1 TRP 532 HE1 0.05 0.08 0.02 -0.04 10.20 10.31 2dx0A1 TRP 532 HE3 0.19 -0.06 -0.47 -0.04 7.59 7.21 2dx0A1 TRP 532 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 2dx0A1 TRP 532 HZ3 0.20 -0.03 -0.15 -0.04 7.13 7.11 2dx0A1 TRP 532 HH2 -0.06 -0.16 -0.29 -0.04 7.19 6.65 2dx0A1 PHE 533 H -0.62 0.45 -0.34 -0.55 8.34 7.27 2dx0A1 PHE 533 HA 0.01 0.08 0.84 -0.75 4.62 4.80 2dx0A1 PHE 533 HB2 -0.83 -0.10 0.04 -0.04 3.15 2.22 2dx0A1 PHE 533 HB3 -0.45 0.11 0.16 -0.04 3.06 2.84 2dx0A1 PHE 533 HD2 0.06 -0.02 -0.10 -0.04 7.28 7.18 2dx0A1 PHE 533 HE2 0.05 -0.00 -0.13 -0.04 7.38 7.26 2dx0A1 PHE 533 HZ 0.29 0.06 -0.08 -0.04 7.32 7.55 2dx0A1 HIS 534 H -0.44 0.73 0.32 -0.55 8.41 8.47 2dx0A1 HIS 534 HA -0.19 0.19 1.05 -0.75 4.63 4.93 2dx0A1 HIS 534 HB2 -0.11 0.06 0.24 -0.04 3.26 3.41 2dx0A1 HIS 534 HB3 -0.10 -0.18 0.11 -0.04 3.20 2.98 2dx0A1 HIS 534 HD2 -0.03 -0.03 -0.00 -0.04 6.97 6.86 2dx0A1 HIS 534 HE1 -0.10 0.03 0.01 -0.04 7.75 7.65 2dx0A1 LYS 535 H -0.19 0.25 0.04 -0.55 8.42 7.96 2dx0A1 LYS 535 HA -0.16 0.04 0.46 -0.75 4.32 3.91 2dx0A1 LYS 535 HB2 0.06 0.06 0.02 -0.04 1.87 1.96 2dx0A1 LYS 535 HB3 0.11 0.02 -0.02 -0.04 1.79 1.86 2dx0A1 LYS 535 HG2 0.06 -0.05 0.06 -0.04 1.46 1.49 2dx0A1 LYS 535 HG3 0.05 0.02 -0.10 -0.04 1.46 1.39 2dx0A1 LYS 535 HD2 0.13 0.05 -0.12 -0.04 1.69 1.70 2dx0A1 LYS 535 HD3 0.34 -0.01 -0.24 -0.04 1.68 1.73 2dx0A1 LYS 535 HE2 0.15 -0.00 -0.01 -0.04 2.99 3.09 2dx0A1 LYS 535 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.01 2dx0A1 LYS 536 H -0.01 0.00 -0.38 -0.55 8.42 7.47 2dx0A1 LYS 536 HA -0.01 0.14 0.43 -0.75 4.32 4.12 2dx0A1 LYS 536 HB2 -0.04 0.01 -0.08 -0.04 1.87 1.73 2dx0A1 LYS 536 HB3 -0.02 0.03 0.04 -0.04 1.79 1.80 2dx0A1 LYS 536 HG2 0.00 0.06 0.01 -0.04 1.46 1.49 2dx0A1 LYS 536 HG3 0.01 -0.00 -0.00 -0.04 1.46 1.43 2dx0A1 LYS 536 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 2dx0A1 LYS 536 HD3 0.02 0.06 0.03 -0.04 1.68 1.74 2dx0A1 LYS 536 HE2 0.28 0.16 0.15 -0.04 2.99 3.53 2dx0A1 LYS 536 HE3 0.07 0.03 0.05 -0.04 2.99 3.10 2dx0A1 VAL 537 H -0.02 0.16 -0.22 -0.55 8.24 7.62 2dx0A1 VAL 537 HA -0.03 0.00 0.41 -0.75 4.13 3.76 2dx0A1 VAL 537 HB 0.01 0.14 0.18 -0.04 2.12 2.42 2dx0A1 VAL 537 HG13 0.01 -0.04 -0.14 -0.04 0.97 0.75 2dx0A1 VAL 537 HG23 -0.08 -0.01 -0.01 -0.04 0.95 0.82 2dx0A1 GLU 538 H -0.02 0.25 0.24 -0.55 8.60 8.52 2dx0A1 GLU 538 HA -0.02 0.24 0.67 -0.75 4.29 4.43 2dx0A1 GLU 538 HB2 -0.02 -0.04 0.14 -0.04 2.09 2.13 2dx0A1 GLU 538 HB3 -0.02 -0.02 0.19 -0.04 1.99 2.10 2dx0A1 GLU 538 HG2 -0.01 0.05 -0.11 -0.04 2.34 2.23 2dx0A1 GLU 538 HG3 -0.01 0.28 -0.07 -0.04 2.34 2.50 2dx0A1 SER 539 H -0.02 0.22 -0.41 -0.55 8.46 7.71 2dx0A1 SER 539 HA -0.04 0.19 0.64 -0.75 4.49 4.52 2dx0A1 SER 539 HB2 -0.02 0.27 -0.18 -0.04 3.95 3.97 2dx0A1 SER 539 HB3 -0.02 -0.10 -0.04 -0.04 3.93 3.73 2dx0A1 ARG 540 H -0.07 0.25 0.12 -0.55 8.46 8.21 2dx0A1 ARG 540 HA -0.17 0.13 0.39 -0.75 4.34 3.94 2dx0A1 ARG 540 HB2 -0.21 0.03 0.08 -0.04 1.90 1.75 2dx0A1 ARG 540 HB3 -0.11 -0.00 0.12 -0.04 1.80 1.76 2dx0A1 ARG 540 HG2 -0.14 0.01 -0.30 -0.04 1.67 1.21 2dx0A1 ARG 540 HG3 -0.92 0.01 -0.03 -0.04 1.67 0.69 2dx0A1 ARG 540 HD2 -0.10 0.01 -0.03 -0.04 3.22 3.06 2dx0A1 ARG 540 HD3 -0.07 0.05 -0.05 -0.04 3.22 3.11 2dx0A1 THR 541 H -0.03 0.11 -0.12 -0.55 8.28 7.69 2dx0A1 THR 541 HA 0.03 0.13 0.37 -0.75 4.39 4.16 2dx0A1 THR 541 HB -0.01 -0.03 0.03 -0.04 4.32 4.27 2dx0A1 THR 541 HG23 0.01 0.02 -0.13 -0.04 1.22 1.09 2dx0A1 SER 542 H -0.01 0.02 -0.35 -0.55 8.46 7.58 2dx0A1 SER 542 HA 0.00 0.08 0.36 -0.75 4.49 4.18 2dx0A1 SER 542 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 2dx0A1 SER 542 HB3 -0.01 0.06 0.05 -0.04 3.93 3.99 2dx0A1 ALA 543 H 0.02 0.49 -0.29 -0.55 8.40 8.08 2dx0A1 ALA 543 HA 0.05 0.03 0.36 -0.75 4.34 4.02 2dx0A1 ALA 543 HB3 0.12 0.05 0.02 -0.04 1.41 1.56 2dx0A1 GLU 544 H 0.11 0.42 -0.22 -0.55 8.60 8.37 2dx0A1 GLU 544 HA 0.15 0.05 0.37 -0.75 4.29 4.11 2dx0A1 GLU 544 HB2 0.10 0.09 0.09 -0.04 2.09 2.33 2dx0A1 GLU 544 HB3 0.13 -0.02 0.00 -0.04 1.99 2.06 2dx0A1 GLU 544 HG2 0.24 -0.03 -0.06 -0.04 2.34 2.44 2dx0A1 GLU 544 HG3 0.24 0.28 0.06 -0.04 2.34 2.88 2dx0A1 LYS 545 H 0.05 0.40 -0.27 -0.55 8.42 8.05 2dx0A1 LYS 545 HA 0.05 0.05 0.45 -0.75 4.32 4.11 2dx0A1 LYS 545 HB2 0.01 0.10 0.13 -0.04 1.87 2.07 2dx0A1 LYS 545 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 2dx0A1 LYS 545 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.42 2dx0A1 LYS 545 HG3 0.03 0.27 0.06 -0.04 1.46 1.79 2dx0A1 LYS 545 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.55 2dx0A1 LYS 545 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 2dx0A1 LYS 545 HE2 0.01 -0.05 -0.15 -0.04 2.99 2.76 2dx0A1 LYS 545 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.86 2dx0A1 LEU 546 H 0.01 0.55 -0.07 -0.55 8.37 8.31 2dx0A1 LEU 546 HA -0.02 0.01 0.36 -0.75 4.35 3.94 2dx0A1 LEU 546 HB2 -0.03 0.14 0.14 -0.04 1.64 1.86 2dx0A1 LEU 546 HB3 -0.03 0.08 -0.02 -0.04 1.64 1.63 2dx0A1 LEU 546 HG -0.11 -0.03 -0.00 -0.04 1.64 1.46 2dx0A1 LEU 546 HD13 -0.23 -0.00 -0.06 -0.04 0.93 0.59 2dx0A1 LEU 546 HD23 -0.10 -0.01 0.02 -0.04 0.89 0.76 2dx0A1 LEU 547 H 0.05 0.49 -0.33 -0.55 8.37 8.03 2dx0A1 LEU 547 HA -0.01 0.04 0.36 -0.75 4.35 3.99 2dx0A1 LEU 547 HB2 0.16 0.07 0.04 -0.04 1.64 1.87 2dx0A1 LEU 547 HB3 0.21 -0.06 -0.14 -0.04 1.64 1.61 2dx0A1 LEU 547 HG 0.10 0.05 -0.09 -0.04 1.64 1.66 2dx0A1 LEU 547 HD13 0.17 0.01 -0.34 -0.04 0.93 0.73 2dx0A1 LEU 547 HD23 0.14 -0.01 -0.18 -0.04 0.89 0.81 2dx0A1 GLN 548 H 0.05 0.57 -0.19 -0.55 8.47 8.35 2dx0A1 GLN 548 HA -0.22 -0.06 0.41 -0.75 4.36 3.73 2dx0A1 GLN 548 HB2 0.18 0.00 0.10 -0.04 2.15 2.38 2dx0A1 GLN 548 HB3 0.05 0.09 0.24 -0.04 2.02 2.36 2dx0A1 GLN 548 HG2 0.01 0.04 -0.36 -0.04 2.40 2.04 2dx0A1 GLN 548 HG3 0.07 -0.08 -0.02 -0.04 2.39 2.32 2dx0A1 GLN 548 HE21 0.06 -0.00 -0.02 -0.04 6.97 6.96 2dx0A1 GLN 548 HE22 0.07 -0.02 -0.03 -0.04 7.69 7.67 2dx0A1 GLU 549 H -0.03 0.79 -0.02 -0.55 8.60 8.80 2dx0A1 GLU 549 HA -0.05 -0.02 0.32 -0.75 4.29 3.79 2dx0A1 GLU 549 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 2dx0A1 GLU 549 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 2dx0A1 GLU 549 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 2dx0A1 GLU 549 HG3 -0.01 0.23 0.03 -0.04 2.34 2.56 2dx0A1 TYR 550 H 0.01 0.53 -0.23 -0.55 8.29 8.04 2dx0A1 TYR 550 HA -0.13 0.05 0.53 -0.75 4.56 4.27 2dx0A1 TYR 550 HB2 -0.11 -0.00 0.09 -0.04 3.06 3.00 2dx0A1 TYR 550 HB3 -0.17 0.05 0.08 -0.04 2.98 2.90 2dx0A1 TYR 550 HD2 -0.11 -0.00 -0.06 -0.04 7.15 6.94 2dx0A1 TYR 550 HE2 -0.05 -0.03 -0.00 -0.04 6.85 6.73 2dx0A1 CYS 551 H -0.42 0.57 -0.14 -0.55 8.50 7.96 2dx0A1 CYS 551 HA -0.54 0.10 0.95 -0.75 4.58 4.34 2dx0A1 CYS 551 HB2 -2.11 0.10 0.07 -0.04 2.97 1.00 2dx0A1 CYS 551 HB3 -2.12 -0.08 -0.07 -0.04 2.97 0.66 2dx0A1 ALA 552 H -0.53 0.63 0.21 -0.55 8.40 8.16 2dx0A1 ALA 552 HA 0.07 -0.04 0.36 -0.75 4.34 3.98 2dx0A1 ALA 552 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 2dx0A1 GLU 553 H -0.13 0.19 -0.21 -0.55 8.60 7.90 2dx0A1 GLU 553 HA -0.02 0.23 1.00 -0.75 4.29 4.75 2dx0A1 GLU 553 HB2 -0.05 0.04 0.00 -0.04 2.09 2.04 2dx0A1 GLU 553 HB3 -0.02 -0.00 0.15 -0.04 1.99 2.07 2dx0A1 GLU 553 HG2 0.01 0.05 -0.13 -0.04 2.34 2.23 2dx0A1 GLU 553 HG3 -0.01 -0.12 -0.37 -0.04 2.34 1.80 2dx0A1 THR 554 H -0.18 0.24 -0.15 -0.55 8.28 7.65 2dx0A1 THR 554 HA -0.11 0.18 0.76 -0.75 4.39 4.46 2dx0A1 THR 554 HB -0.27 -0.04 0.19 -0.04 4.32 4.16 2dx0A1 THR 554 HG23 -0.24 -0.03 -0.03 -0.04 1.22 0.88 2dx0A1 GLY 555 H -0.06 0.15 -0.22 -0.55 8.43 7.76 2dx0A1 GLY 555 HA2 0.00 0.02 0.25 -0.51 4.01 3.77 2dx0A1 GLY 555 HA3 -0.03 0.07 0.41 -0.51 4.01 3.95 2dx0A1 ALA 556 H -0.16 0.05 -0.26 -0.55 8.40 7.47 2dx0A1 ALA 556 HA -0.06 0.01 0.34 -0.75 4.34 3.87 2dx0A1 ALA 556 HB3 -0.25 0.02 0.07 -0.04 1.41 1.20 2dx0A1 LYS 557 H 0.05 0.05 0.16 -0.55 8.42 8.14 2dx0A1 LYS 557 HA 0.11 0.09 0.50 -0.75 4.32 4.27 2dx0A1 LYS 557 HB2 0.10 -0.03 0.01 -0.04 1.87 1.91 2dx0A1 LYS 557 HB3 0.08 0.06 0.12 -0.04 1.79 2.01 2dx0A1 LYS 557 HG2 0.05 0.03 0.07 -0.04 1.46 1.57 2dx0A1 LYS 557 HG3 0.05 -0.03 0.11 -0.04 1.46 1.54 2dx0A1 LYS 557 HD2 0.05 -0.00 0.02 -0.04 1.69 1.72 2dx0A1 LYS 557 HD3 0.04 0.02 0.04 -0.04 1.68 1.73 2dx0A1 LYS 557 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 2dx0A1 LYS 557 HE3 0.03 0.01 0.03 -0.04 2.99 3.01 2dx0A1 ASP 558 H 0.14 0.10 0.20 -0.55 8.40 8.29 2dx0A1 ASP 558 HA 0.36 0.05 0.52 -0.75 4.63 4.79 2dx0A1 ASP 558 HB2 0.08 0.01 0.16 -0.04 2.71 2.92 2dx0A1 ASP 558 HB3 0.09 0.06 0.14 -0.04 2.70 2.94 2dx0A1 GLY 559 H 0.32 0.78 0.38 -0.55 8.43 9.37 2dx0A1 GLY 559 HA2 0.07 -0.04 0.32 -0.51 4.01 3.85 2dx0A1 GLY 559 HA3 0.06 0.18 0.75 -0.51 4.01 4.50 2dx0A1 THR 560 H 0.32 0.27 -0.10 -0.55 8.28 8.22 2dx0A1 THR 560 HA 0.24 0.04 0.45 -0.75 4.39 4.37 2dx0A1 THR 560 HB 0.21 -0.10 0.11 -0.04 4.32 4.50 2dx0A1 THR 560 HG23 0.16 0.01 -0.06 -0.04 1.22 1.28 2dx0A1 PHE 561 H -0.04 0.18 0.25 -0.55 8.34 8.18 2dx0A1 PHE 561 HA 0.19 0.22 1.01 -0.75 4.62 5.28 2dx0A1 PHE 561 HB2 0.13 -0.04 0.01 -0.04 3.15 3.21 2dx0A1 PHE 561 HB3 0.13 0.05 -0.34 -0.04 3.06 2.86 2dx0A1 PHE 561 HD2 -0.03 0.16 -0.08 -0.04 7.28 7.28 2dx0A1 PHE 561 HE2 -0.64 -0.04 -0.11 -0.04 7.38 6.55 2dx0A1 PHE 561 HZ -0.83 -0.05 -0.09 -0.04 7.32 6.31 2dx0A1 LEU 562 H 0.39 0.51 0.39 -0.55 8.37 9.12 2dx0A1 LEU 562 HA 0.09 0.17 0.75 -0.75 4.35 4.61 2dx0A1 LEU 562 HB2 0.31 0.08 0.18 -0.04 1.64 2.17 2dx0A1 LEU 562 HB3 0.14 -0.03 -0.33 -0.04 1.64 1.37 2dx0A1 LEU 562 HG 0.24 0.04 -0.09 -0.04 1.64 1.78 2dx0A1 LEU 562 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.89 2dx0A1 LEU 562 HD23 0.20 -0.00 -0.28 -0.04 0.89 0.76 2dx0A1 VAL 563 H 0.31 0.70 0.43 -0.55 8.24 9.12 2dx0A1 VAL 563 HA 0.27 0.29 1.10 -0.75 4.13 5.04 2dx0A1 VAL 563 HB 0.82 -0.06 0.04 -0.04 2.12 2.88 2dx0A1 VAL 563 HG13 0.40 -0.01 -0.11 -0.04 0.97 1.21 2dx0A1 VAL 563 HG23 0.24 -0.01 -0.17 -0.04 0.95 0.96 2dx0A1 ARG 564 H 0.20 0.53 0.37 -0.55 8.46 9.02 2dx0A1 ARG 564 HA -0.11 0.14 0.69 -0.75 4.34 4.31 2dx0A1 ARG 564 HB2 0.02 0.23 0.15 -0.04 1.90 2.25 2dx0A1 ARG 564 HB3 0.04 0.01 -0.06 -0.04 1.80 1.76 2dx0A1 ARG 564 HG2 0.14 0.03 -0.07 -0.04 1.67 1.72 2dx0A1 ARG 564 HG3 0.08 -0.02 -0.24 -0.04 1.67 1.46 2dx0A1 ARG 564 HD2 0.05 0.07 -0.10 -0.04 3.22 3.20 2dx0A1 ARG 564 HD3 0.11 -0.05 -0.15 -0.04 3.22 3.09 2dx0A1 GLU 565 H 0.00 0.22 0.12 -0.55 8.60 8.39 2dx0A1 GLU 565 HA -0.18 0.07 0.65 -0.75 4.29 4.07 2dx0A1 GLU 565 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 2dx0A1 GLU 565 HB3 -0.13 0.11 0.04 -0.04 1.99 1.98 2dx0A1 GLU 565 HG2 -0.19 0.01 0.01 -0.04 2.34 2.13 2dx0A1 GLU 565 HG3 0.09 -0.09 0.03 -0.04 2.34 2.33 2dx0A1 SER 566 H -0.11 0.75 0.31 -0.55 8.46 8.86 2dx0A1 SER 566 HA 0.05 -0.04 0.29 -0.75 4.49 4.04 2dx0A1 SER 566 HB2 0.12 0.05 -0.29 -0.04 3.95 3.79 2dx0A1 SER 566 HB3 0.07 0.45 0.08 -0.04 3.93 4.49 2dx0A1 GLU 567 H -0.01 0.06 0.10 -0.55 8.60 8.22 2dx0A1 GLU 567 HA -0.04 0.24 0.59 -0.75 4.29 4.32 2dx0A1 GLU 567 HB2 -0.04 0.05 -0.05 -0.04 2.09 2.01 2dx0A1 GLU 567 HB3 -0.06 -0.10 0.04 -0.04 1.99 1.83 2dx0A1 GLU 567 HG2 -0.06 0.03 0.07 -0.04 2.34 2.33 2dx0A1 GLU 567 HG3 -0.05 0.13 0.12 -0.04 2.34 2.50 2dx0A1 THR 568 H -0.04 -0.13 -0.16 -0.55 8.28 7.39 2dx0A1 THR 568 HA -0.25 0.28 0.95 -0.75 4.39 4.62 2dx0A1 THR 568 HB -0.45 -0.06 0.04 -0.04 4.32 3.81 2dx0A1 THR 568 HG23 -0.93 0.02 -0.08 -0.04 1.22 0.19 2dx0A1 PHE 569 H 0.11 -0.06 -0.03 -0.55 8.34 7.80 2dx0A1 PHE 569 HA -0.01 0.33 1.05 -0.75 4.62 5.24 2dx0A1 PHE 569 HB2 -0.00 -0.08 0.08 -0.04 3.15 3.11 2dx0A1 PHE 569 HB3 0.00 0.12 0.03 -0.04 3.06 3.16 2dx0A1 PHE 569 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.22 2dx0A1 PHE 569 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 2dx0A1 PHE 569 HZ 0.01 0.02 -0.03 -0.04 7.32 7.27 2dx0A1 PRO 570 HA 0.01 0.07 0.46 -0.51 4.44 4.46 2dx0A1 PRO 570 HB2 0.04 0.01 0.06 -0.04 2.28 2.36 2dx0A1 PRO 570 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2dx0A1 PRO 570 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 2dx0A1 PRO 570 HG3 -0.00 0.08 0.01 -0.04 2.03 2.07 2dx0A1 PRO 570 HD2 0.10 0.08 0.22 -0.04 3.68 4.04 2dx0A1 PRO 570 HD3 0.00 0.33 0.26 -0.04 3.65 4.20 2dx0A1 ASN 571 H -0.02 0.16 0.19 -0.55 8.53 8.31 2dx0A1 ASN 571 HA 0.01 -0.00 0.41 -0.75 4.76 4.42 2dx0A1 ASN 571 HB2 0.05 0.28 0.24 -0.04 2.88 3.41 2dx0A1 ASN 571 HB3 0.07 -0.01 0.17 -0.04 2.79 2.98 2dx0A1 ASN 571 HD21 0.03 -0.03 -0.08 -0.04 7.03 6.91 2dx0A1 ASN 571 HD22 0.04 0.13 -0.17 -0.04 7.74 7.70 2dx0A1 ASP 572 H 0.02 0.26 -0.80 -0.55 8.40 7.33 2dx0A1 ASP 572 HA 0.17 0.16 0.87 -0.75 4.63 5.08 2dx0A1 ASP 572 HB2 0.13 0.07 0.03 -0.04 2.71 2.89 2dx0A1 ASP 572 HB3 0.08 0.05 0.12 -0.04 2.70 2.91 2dx0A1 TYR 573 H 0.33 0.56 0.37 -0.55 8.29 9.00 2dx0A1 TYR 573 HA 0.13 0.03 1.09 -0.75 4.56 5.06 2dx0A1 TYR 573 HB2 0.15 -0.05 0.06 -0.04 3.06 3.18 2dx0A1 TYR 573 HB3 0.19 0.08 0.14 -0.04 2.98 3.35 2dx0A1 TYR 573 HD2 0.27 0.00 -0.20 -0.04 7.15 7.18 2dx0A1 TYR 573 HE2 0.37 0.06 -0.05 -0.04 6.85 7.19 2dx0A1 THR 574 H 0.26 0.83 0.34 -0.55 8.28 9.16 2dx0A1 THR 574 HA 0.16 0.16 0.99 -0.75 4.39 4.95 2dx0A1 THR 574 HB 0.13 0.03 -0.13 -0.04 4.32 4.31 2dx0A1 THR 574 HG23 0.16 -0.01 -0.31 -0.04 1.22 1.02 2dx0A1 LEU 575 H 0.15 0.82 0.34 -0.55 8.37 9.13 2dx0A1 LEU 575 HA 0.20 0.24 0.98 -0.75 4.35 5.01 2dx0A1 LEU 575 HB2 0.04 -0.03 0.02 -0.04 1.64 1.63 2dx0A1 LEU 575 HB3 0.10 -0.07 0.21 -0.04 1.64 1.84 2dx0A1 LEU 575 HG -0.18 -0.01 -0.07 -0.04 1.64 1.33 2dx0A1 LEU 575 HD13 0.17 -0.00 -0.26 -0.04 0.93 0.79 2dx0A1 LEU 575 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 2dx0A1 SER 576 H 0.28 0.67 0.33 -0.55 8.46 9.19 2dx0A1 SER 576 HA 0.07 0.40 1.15 -0.75 4.49 5.36 2dx0A1 SER 576 HB2 0.22 -0.01 0.10 -0.04 3.95 4.22 2dx0A1 SER 576 HB3 0.18 0.02 -0.07 -0.04 3.93 4.01 2dx0A1 PHE 577 H -0.35 0.44 0.28 -0.55 8.34 8.16 2dx0A1 PHE 577 HA 0.23 0.31 1.17 -0.75 4.62 5.57 2dx0A1 PHE 577 HB2 0.15 0.04 -0.10 -0.04 3.15 3.20 2dx0A1 PHE 577 HB3 0.13 -0.03 -0.22 -0.04 3.06 2.89 2dx0A1 PHE 577 HD2 0.01 0.03 -0.29 -0.04 7.28 6.98 2dx0A1 PHE 577 HE2 -0.06 -0.02 -0.16 -0.04 7.38 7.10 2dx0A1 PHE 577 HZ -0.07 -0.02 -0.11 -0.04 7.32 7.08 2dx0A1 TRP 578 H 0.52 0.75 0.30 -0.55 7.97 8.99 2dx0A1 TRP 578 HA -0.02 0.31 0.95 -0.75 4.62 5.10 2dx0A1 TRP 578 HB2 0.07 0.01 -0.02 -0.04 3.23 3.26 2dx0A1 TRP 578 HB3 0.12 0.03 0.19 -0.04 3.23 3.53 2dx0A1 TRP 578 HD1 0.06 0.07 -0.26 -0.04 7.22 7.05 2dx0A1 TRP 578 HE1 0.02 0.13 -0.12 -0.04 10.20 10.19 2dx0A1 TRP 578 HE3 0.01 0.04 -0.22 -0.04 7.59 7.38 2dx0A1 TRP 578 HZ2 0.01 0.16 -0.08 -0.04 7.44 7.48 2dx0A1 TRP 578 HZ3 0.01 0.05 -0.20 -0.04 7.13 6.94 2dx0A1 TRP 578 HH2 0.01 0.08 -0.00 -0.04 7.19 7.23 2dx0A1 ARG 579 H -0.66 0.66 0.13 -0.55 8.46 8.05 2dx0A1 ARG 579 HA -0.15 0.05 0.72 -0.75 4.34 4.21 2dx0A1 ARG 579 HB2 0.06 0.04 -0.07 -0.04 1.90 1.88 2dx0A1 ARG 579 HB3 -0.17 -0.01 -0.03 -0.04 1.80 1.54 2dx0A1 ARG 579 HG2 -0.08 -0.01 -0.03 -0.04 1.67 1.51 2dx0A1 ARG 579 HG3 -0.17 0.06 -0.12 -0.04 1.67 1.39 2dx0A1 ARG 579 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 2dx0A1 ARG 579 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 2dx0A1 SER 580 H -0.49 0.17 0.01 -0.55 8.46 7.60 2dx0A1 SER 580 HA -0.29 0.05 0.36 -0.75 4.49 3.85 2dx0A1 SER 580 HB2 -0.09 0.05 0.09 -0.04 3.95 3.96 2dx0A1 SER 580 HB3 -0.08 0.01 0.06 -0.04 3.93 3.88 2dx0A1 GLY 581 H -1.95 0.09 -0.03 -0.55 8.43 5.99 2dx0A1 GLY 581 HA2 -0.35 -0.02 0.31 -0.51 4.01 3.44 2dx0A1 GLY 581 HA3 -0.26 0.14 0.56 -0.51 4.01 3.94 2dx0A1 ARG 582 H -0.92 0.18 -0.58 -0.55 8.46 6.59 2dx0A1 ARG 582 HA -0.23 0.19 0.93 -0.75 4.34 4.48 2dx0A1 ARG 582 HB2 -0.31 0.34 0.07 -0.04 1.90 1.96 2dx0A1 ARG 582 HB3 -0.23 -0.08 -0.10 -0.04 1.80 1.35 2dx0A1 ARG 582 HG2 -0.12 -0.05 -0.03 -0.04 1.67 1.43 2dx0A1 ARG 582 HG3 -0.13 -0.02 0.03 -0.04 1.67 1.51 2dx0A1 ARG 582 HD2 -0.20 -0.00 -0.51 -0.04 3.22 2.47 2dx0A1 ARG 582 HD3 -0.17 0.10 -0.06 -0.04 3.22 3.04 2dx0A1 VAL 583 H -0.16 0.26 0.11 -0.55 8.24 7.90 2dx0A1 VAL 583 HA -0.21 0.39 1.00 -0.75 4.13 4.56 2dx0A1 VAL 583 HB -0.04 -0.05 0.06 -0.04 2.12 2.04 2dx0A1 VAL 583 HG13 -0.31 -0.01 -0.26 -0.04 0.97 0.36 2dx0A1 VAL 583 HG23 0.26 -0.01 -0.24 -0.04 0.95 0.91 2dx0A1 GLN 584 H -0.80 0.48 0.23 -0.55 8.47 7.83 2dx0A1 GLN 584 HA -0.34 0.16 0.89 -0.75 4.36 4.32 2dx0A1 GLN 584 HB2 -1.61 0.01 0.03 -0.04 2.15 0.53 2dx0A1 GLN 584 HB3 -0.29 -0.01 -0.08 -0.04 2.02 1.59 2dx0A1 GLN 584 HG2 -0.27 -0.02 -0.20 -0.04 2.40 1.87 2dx0A1 GLN 584 HG3 -0.08 0.01 -0.08 -0.04 2.39 2.20 2dx0A1 GLN 584 HE21 0.22 0.03 0.02 -0.04 6.97 7.20 2dx0A1 GLN 584 HE22 0.17 -0.03 -0.03 -0.04 7.69 7.76 2dx0A1 HIS 585 H -0.05 0.22 0.17 -0.55 8.41 8.20 2dx0A1 HIS 585 HA 0.04 0.42 1.04 -0.75 4.63 5.37 2dx0A1 HIS 585 HB2 0.04 -0.02 0.10 -0.04 3.26 3.34 2dx0A1 HIS 585 HB3 0.06 -0.03 -0.06 -0.04 3.20 3.12 2dx0A1 HIS 585 HD2 0.00 0.02 -0.05 -0.04 6.97 6.89 2dx0A1 HIS 585 HE1 0.04 -0.01 -0.15 -0.04 7.75 7.58 2dx0A1 CYS 586 H 0.19 0.80 0.34 -0.55 8.50 9.29 2dx0A1 CYS 586 HA 0.14 0.10 1.03 -0.75 4.58 5.09 2dx0A1 CYS 586 HB2 0.11 0.02 0.15 -0.04 2.97 3.21 2dx0A1 CYS 586 HB3 0.07 -0.00 0.07 -0.04 2.97 3.06 2dx0A1 ARG 587 H 0.08 0.11 0.20 -0.55 8.46 8.29 2dx0A1 ARG 587 HA 0.10 0.13 0.70 -0.75 4.34 4.52 2dx0A1 ARG 587 HB2 0.04 -0.02 0.11 -0.04 1.90 1.99 2dx0A1 ARG 587 HB3 -0.04 -0.04 0.17 -0.04 1.80 1.85 2dx0A1 ARG 587 HG2 -0.12 -0.04 -0.35 -0.04 1.67 1.11 2dx0A1 ARG 587 HG3 0.00 0.17 -0.05 -0.04 1.67 1.75 2dx0A1 ARG 587 HD2 -0.28 0.03 -0.06 -0.04 3.22 2.87 2dx0A1 ARG 587 HD3 -0.34 -0.06 -0.01 -0.04 3.22 2.77 2dx0A1 ILE 588 H 0.11 0.76 0.29 -0.55 8.25 8.87 2dx0A1 ILE 588 HA 0.02 0.22 0.84 -0.75 4.18 4.51 2dx0A1 ILE 588 HB 0.22 -0.12 0.05 -0.04 1.89 2.00 2dx0A1 ILE 588 HG12 0.03 0.02 -0.16 -0.04 1.49 1.34 2dx0A1 ILE 588 HG13 0.08 0.04 -0.24 -0.04 1.21 1.05 2dx0A1 ILE 588 HG23 0.14 -0.00 -0.15 -0.04 0.93 0.88 2dx0A1 ILE 588 HD13 0.06 -0.02 -0.18 -0.04 0.88 0.71 2dx0A1 ARG 589 H -0.25 0.55 0.24 -0.55 8.46 8.45 2dx0A1 ARG 589 HA -0.11 0.06 0.63 -0.75 4.34 4.17 2dx0A1 ARG 589 HB2 -1.15 0.04 0.05 -0.04 1.90 0.80 2dx0A1 ARG 589 HB3 -0.39 -0.00 -0.04 -0.04 1.80 1.33 2dx0A1 ARG 589 HG2 -0.20 0.00 -0.01 -0.04 1.67 1.42 2dx0A1 ARG 589 HG3 -0.20 0.01 -0.04 -0.04 1.67 1.40 2dx0A1 ARG 589 HD2 0.10 0.01 -0.06 -0.04 3.22 3.22 2dx0A1 ARG 589 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.15 2dx0A1 SER 590 H -0.04 0.20 0.10 -0.55 8.46 8.18 2dx0A1 SER 590 HA -0.14 0.46 1.04 -0.75 4.49 5.10 2dx0A1 SER 590 HB2 -0.22 -0.04 0.02 -0.04 3.95 3.67 2dx0A1 SER 590 HB3 0.32 -0.05 -0.09 -0.04 3.93 4.07 2dx0A1 THR 591 H -0.01 0.45 0.22 -0.55 8.28 8.39 2dx0A1 THR 591 HA 0.01 0.20 0.99 -0.75 4.39 4.83 2dx0A1 THR 591 HB 0.05 0.03 0.06 -0.04 4.32 4.42 2dx0A1 THR 591 HG23 0.09 0.00 -0.23 -0.04 1.22 1.04 2dx0A1 MET 592 H 0.01 0.15 0.14 -0.55 8.47 8.23 2dx0A1 MET 592 HA -0.01 0.19 0.51 -0.75 4.52 4.46 2dx0A1 MET 592 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 2dx0A1 MET 592 HB3 0.00 -0.09 -0.13 -0.04 2.03 1.78 2dx0A1 MET 592 HG2 0.00 -0.00 -0.06 -0.04 2.63 2.53 2dx0A1 MET 592 HG3 0.01 0.03 -0.05 -0.04 2.56 2.51 2dx0A1 MET 592 HE3 0.01 -0.01 -0.32 -0.04 2.10 1.74 2dx0A1 GLU 593 H -0.00 0.88 0.19 -0.55 8.60 9.12 2dx0A1 GLU 593 HA 0.00 0.11 0.84 -0.75 4.29 4.48 2dx0A1 GLU 593 HB2 0.00 0.02 -0.12 -0.04 2.09 1.95 2dx0A1 GLU 593 HB3 -0.00 0.10 0.06 -0.04 1.99 2.11 2dx0A1 GLU 593 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.06 2dx0A1 GLU 593 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 2dx0A1 ASN 594 H 0.00 0.19 0.06 -0.55 8.53 8.23 2dx0A1 ASN 594 HA 0.00 0.04 0.31 -0.75 4.76 4.36 2dx0A1 ASN 594 HB2 -0.00 -0.02 -0.05 -0.04 2.88 2.76 2dx0A1 ASN 594 HB3 -0.00 0.18 0.12 -0.04 2.79 3.05 2dx0A1 ASN 594 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.01 2dx0A1 ASN 594 HD22 -0.00 0.02 0.04 -0.04 7.74 7.76 2dx0A1 GLY 595 H 0.01 0.04 -0.21 -0.55 8.43 7.72 2dx0A1 GLY 595 HA2 0.01 -0.01 0.22 -0.51 4.01 3.71 2dx0A1 GLY 595 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 2dx0A1 VAL 596 H 0.00 0.20 -0.61 -0.55 8.24 7.28 2dx0A1 VAL 596 HA 0.01 0.18 1.02 -0.75 4.13 4.59 2dx0A1 VAL 596 HB 0.01 0.12 0.02 -0.04 2.12 2.23 2dx0A1 VAL 596 HG13 0.03 0.03 -0.08 -0.04 0.97 0.90 2dx0A1 VAL 596 HG23 0.01 0.03 -0.17 -0.04 0.95 0.78 2dx0A1 MET 597 H 0.01 0.14 0.12 -0.55 8.47 8.19 2dx0A1 MET 597 HA -0.07 0.10 0.51 -0.75 4.52 4.30 2dx0A1 MET 597 HB2 -0.01 -0.02 0.15 -0.04 2.15 2.23 2dx0A1 MET 597 HB3 -0.25 0.03 -0.11 -0.04 2.03 1.66 2dx0A1 MET 597 HG2 -0.03 -0.06 -0.10 -0.04 2.63 2.40 2dx0A1 MET 597 HG3 -0.00 -0.02 -0.03 -0.04 2.56 2.47 2dx0A1 MET 597 HE3 0.09 -0.00 -0.05 -0.04 2.10 2.10 2dx0A1 LYS 598 H -0.12 0.66 0.37 -0.55 8.42 8.77 2dx0A1 LYS 598 HA 0.03 0.29 0.92 -0.75 4.32 4.80 2dx0A1 LYS 598 HB2 0.09 -0.03 0.05 -0.04 1.87 1.94 2dx0A1 LYS 598 HB3 0.12 -0.06 -0.03 -0.04 1.79 1.78 2dx0A1 LYS 598 HG2 0.00 0.12 -0.21 -0.04 1.46 1.34 2dx0A1 LYS 598 HG3 0.01 -0.05 -0.11 -0.04 1.46 1.26 2dx0A1 LYS 598 HD2 0.01 -0.09 -0.17 -0.04 1.69 1.39 2dx0A1 LYS 598 HD3 0.03 0.21 -0.26 -0.04 1.68 1.61 2dx0A1 LYS 598 HE2 0.00 0.07 -0.14 -0.04 2.99 2.88 2dx0A1 LYS 598 HE3 -0.02 -0.03 -0.11 -0.04 2.99 2.79 2dx0A1 TYR 599 H 0.28 0.49 0.34 -0.55 8.29 8.85 2dx0A1 TYR 599 HA 0.05 0.45 1.01 -0.75 4.56 5.31 2dx0A1 TYR 599 HB2 0.18 -0.05 -0.09 -0.04 3.06 3.06 2dx0A1 TYR 599 HB3 0.09 -0.02 -0.08 -0.04 2.98 2.93 2dx0A1 TYR 599 HD2 0.09 0.08 -0.35 -0.04 7.15 6.93 2dx0A1 TYR 599 HE2 0.07 0.10 -0.14 -0.04 6.85 6.85 2dx0A1 TYR 600 H -0.07 0.55 0.25 -0.55 8.29 8.48 2dx0A1 TYR 600 HA 0.34 0.06 0.52 -0.75 4.56 4.73 2dx0A1 TYR 600 HB2 0.13 0.20 0.03 -0.04 3.06 3.37 2dx0A1 TYR 600 HB3 0.12 0.08 -0.13 -0.04 2.98 3.01 2dx0A1 TYR 600 HD2 0.06 -0.05 -0.81 -0.04 7.15 6.31 2dx0A1 TYR 600 HE2 0.01 0.00 -0.21 -0.04 6.85 6.61 2dx0A1 LEU 601 H 0.35 0.19 0.24 -0.55 8.37 8.60 2dx0A1 LEU 601 HA 0.07 0.25 0.89 -0.75 4.35 4.81 2dx0A1 LEU 601 HB2 0.08 0.06 0.23 -0.04 1.64 1.97 2dx0A1 LEU 601 HB3 -0.00 -0.12 0.15 -0.04 1.64 1.62 2dx0A1 LEU 601 HG -0.02 -0.01 -0.00 -0.04 1.64 1.57 2dx0A1 LEU 601 HD13 -0.66 -0.00 -0.06 -0.04 0.93 0.17 2dx0A1 LEU 601 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.69 2dx0A1 THR 602 H 0.27 0.16 0.27 -0.55 8.28 8.43 2dx0A1 THR 602 HA 0.18 0.20 0.87 -0.75 4.39 4.89 2dx0A1 THR 602 HB 0.07 0.02 0.06 -0.04 4.32 4.43 2dx0A1 THR 602 HG23 0.10 0.05 -0.16 -0.04 1.22 1.17 2dx0A1 ASP 603 H -0.03 0.21 0.05 -0.55 8.40 8.09 2dx0A1 ASP 603 HA -0.79 0.12 0.23 -0.75 4.63 3.44 2dx0A1 ASP 603 HB2 -0.36 0.04 0.11 -0.04 2.71 2.45 2dx0A1 ASP 603 HB3 -0.55 0.01 0.01 -0.04 2.70 2.13 2dx0A1 ASN 604 H -0.04 0.05 -0.95 -0.55 8.53 7.04 2dx0A1 ASN 604 HA -0.07 0.10 0.48 -0.75 4.76 4.51 2dx0A1 ASN 604 HB2 0.01 0.02 -0.02 -0.04 2.88 2.85 2dx0A1 ASN 604 HB3 -0.02 0.02 0.01 -0.04 2.79 2.76 2dx0A1 ASN 604 HD21 0.02 0.01 -0.04 -0.04 7.03 6.97 2dx0A1 ASN 604 HD22 0.00 0.03 -0.03 -0.04 7.74 7.71 2dx0A1 LEU 605 H -0.04 0.32 0.07 -0.55 8.37 8.17 2dx0A1 LEU 605 HA -0.23 0.15 0.75 -0.75 4.35 4.27 2dx0A1 LEU 605 HB2 -0.48 0.06 0.02 -0.04 1.64 1.20 2dx0A1 LEU 605 HB3 -0.17 0.06 -0.08 -0.04 1.64 1.41 2dx0A1 LEU 605 HG 0.09 -0.05 0.08 -0.04 1.64 1.72 2dx0A1 LEU 605 HD13 -0.24 0.02 -0.05 -0.04 0.93 0.62 2dx0A1 LEU 605 HD23 0.09 -0.02 -0.00 -0.04 0.89 0.92 2dx0A1 THR 606 H -0.33 0.18 0.11 -0.55 8.28 7.69 2dx0A1 THR 606 HA 0.03 0.30 0.96 -0.75 4.39 4.93 2dx0A1 THR 606 HB 0.07 -0.04 0.03 -0.04 4.32 4.33 2dx0A1 THR 606 HG23 -0.16 0.00 -0.28 -0.04 1.22 0.75 2dx0A1 PHE 607 H 0.28 0.45 0.39 -0.55 8.34 8.90 2dx0A1 PHE 607 HA 0.05 0.17 0.84 -0.75 4.62 4.93 2dx0A1 PHE 607 HB2 0.14 0.03 0.04 -0.04 3.15 3.31 2dx0A1 PHE 607 HB3 0.06 -0.13 0.07 -0.04 3.06 3.01 2dx0A1 PHE 607 HD2 0.04 0.06 -0.10 -0.04 7.28 7.24 2dx0A1 PHE 607 HE2 -0.12 -0.00 -0.06 -0.04 7.38 7.16 2dx0A1 PHE 607 HZ -0.77 0.01 -0.08 -0.04 7.32 6.44 2dx0A1 ASN 608 H 0.22 0.16 0.17 -0.55 8.53 8.53 2dx0A1 ASN 608 HA 0.17 0.40 0.66 -0.75 4.76 5.24 2dx0A1 ASN 608 HB2 0.17 -0.05 0.10 -0.04 2.88 3.06 2dx0A1 ASN 608 HB3 0.15 0.02 0.17 -0.04 2.79 3.09 2dx0A1 ASN 608 HD21 0.05 0.03 0.00 -0.04 7.03 7.07 2dx0A1 ASN 608 HD22 0.09 -0.02 0.03 -0.04 7.74 7.81 2dx0A1 SER 609 H 0.32 0.10 -0.25 -0.55 8.46 8.08 2dx0A1 SER 609 HA 0.28 0.20 0.53 -0.75 4.49 4.74 2dx0A1 SER 609 HB2 0.19 0.02 0.08 -0.04 3.95 4.20 2dx0A1 SER 609 HB3 0.31 0.25 -0.16 -0.04 3.93 4.28 2dx0A1 ILE 610 H -0.34 0.25 0.03 -0.55 8.25 7.64 2dx0A1 ILE 610 HA -0.27 0.11 0.41 -0.75 4.18 3.68 2dx0A1 ILE 610 HB -0.08 0.02 0.02 -0.04 1.89 1.81 2dx0A1 ILE 610 HG12 -0.85 0.04 -0.06 -0.04 1.49 0.58 2dx0A1 ILE 610 HG13 -1.37 -0.05 -0.02 -0.04 1.21 -0.27 2dx0A1 ILE 610 HG23 0.01 0.01 -0.11 -0.04 0.93 0.81 2dx0A1 ILE 610 HD13 -0.77 0.03 -0.06 -0.04 0.88 0.04 2dx0A1 TYR 611 H 0.09 0.12 -0.17 -0.55 8.29 7.78 2dx0A1 TYR 611 HA 0.22 0.10 0.28 -0.75 4.56 4.41 2dx0A1 TYR 611 HB2 -0.33 0.06 0.04 -0.04 3.06 2.79 2dx0A1 TYR 611 HB3 -0.80 -0.05 0.01 -0.04 2.98 2.10 2dx0A1 TYR 611 HD2 -0.23 -0.00 -0.16 -0.04 7.15 6.72 2dx0A1 TYR 611 HE2 0.01 0.08 -0.00 -0.04 6.85 6.89 2dx0A1 ALA 612 H -0.03 0.08 -0.34 -0.55 8.40 7.55 2dx0A1 ALA 612 HA -0.15 0.09 0.40 -0.75 4.34 3.93 2dx0A1 ALA 612 HB3 0.14 0.02 0.05 -0.04 1.41 1.58 2dx0A1 LEU 613 H -0.32 0.29 -0.33 -0.55 8.37 7.47 2dx0A1 LEU 613 HA -1.94 0.06 0.39 -0.75 4.35 2.11 2dx0A1 LEU 613 HB2 -0.32 0.01 0.03 -0.04 1.64 1.32 2dx0A1 LEU 613 HB3 -0.30 0.10 0.13 -0.04 1.64 1.53 2dx0A1 LEU 613 HG -0.07 -0.00 -0.03 -0.04 1.64 1.49 2dx0A1 LEU 613 HD13 0.15 0.00 -0.23 -0.04 0.93 0.82 2dx0A1 LEU 613 HD23 -0.15 -0.00 -0.32 -0.04 0.89 0.37 2dx0A1 ILE 614 H -0.43 0.61 -0.14 -0.55 8.25 7.74 2dx0A1 ILE 614 HA -0.51 0.03 0.31 -0.75 4.18 3.26 2dx0A1 ILE 614 HB -0.63 0.10 0.11 -0.04 1.89 1.43 2dx0A1 ILE 614 HG12 -0.66 0.16 -0.04 -0.04 1.49 0.90 2dx0A1 ILE 614 HG13 -2.29 -0.07 -0.13 -0.04 1.21 -1.33 2dx0A1 ILE 614 HG23 -0.91 -0.01 -0.20 -0.04 0.93 -0.22 2dx0A1 ILE 614 HD13 -0.75 -0.01 -0.13 -0.04 0.88 -0.05 2dx0A1 GLN 615 H -0.46 0.54 -0.05 -0.55 8.47 7.95 2dx0A1 GLN 615 HA -0.28 0.04 0.33 -0.75 4.36 3.70 2dx0A1 GLN 615 HB2 -0.24 0.03 0.06 -0.04 2.15 1.96 2dx0A1 GLN 615 HB3 -0.19 -0.01 0.02 -0.04 2.02 1.81 2dx0A1 GLN 615 HG2 -0.87 0.17 -0.01 -0.04 2.40 1.65 2dx0A1 GLN 615 HG3 -0.43 -0.04 -0.02 -0.04 2.39 1.87 2dx0A1 GLN 615 HE21 -0.18 -0.04 -0.01 -0.04 6.97 6.69 2dx0A1 GLN 615 HE22 -1.42 0.01 0.05 -0.04 7.69 6.29 2dx0A1 HIS 616 H -0.29 0.46 -0.35 -0.55 8.41 7.69 2dx0A1 HIS 616 HA -0.22 0.02 0.41 -0.75 4.63 4.08 2dx0A1 HIS 616 HB2 -0.19 0.01 0.11 -0.04 3.26 3.15 2dx0A1 HIS 616 HB3 -0.74 0.14 0.16 -0.04 3.20 2.71 2dx0A1 HIS 616 HD2 -1.98 -0.00 -0.15 -0.04 6.97 4.78 2dx0A1 HIS 616 HE1 -0.08 -0.01 -0.04 -0.04 7.75 7.58 2dx0A1 TYR 617 H -0.32 0.49 -0.14 -0.55 8.29 7.78 2dx0A1 TYR 617 HA -0.35 0.24 0.63 -0.75 4.56 4.33 2dx0A1 TYR 617 HB2 -0.38 0.06 0.09 -0.04 3.06 2.79 2dx0A1 TYR 617 HB3 -0.34 -0.07 0.13 -0.04 2.98 2.66 2dx0A1 TYR 617 HD2 -0.20 0.22 -0.14 -0.04 7.15 6.99 2dx0A1 TYR 617 HE2 0.08 0.01 -0.01 -0.04 6.85 6.89 2dx0A1 ARG 618 H -0.28 0.33 -0.80 -0.55 8.46 7.15 2dx0A1 ARG 618 HA -0.22 0.09 0.69 -0.75 4.34 4.15 2dx0A1 ARG 618 HB2 -0.22 0.14 0.14 -0.04 1.90 1.92 2dx0A1 ARG 618 HB3 -0.14 -0.06 0.04 -0.04 1.80 1.59 2dx0A1 ARG 618 HG2 -0.11 -0.03 0.02 -0.04 1.67 1.52 2dx0A1 ARG 618 HG3 -0.30 0.03 -0.11 -0.04 1.67 1.26 2dx0A1 ARG 618 HD2 -0.21 -0.05 -0.21 -0.04 3.22 2.71 2dx0A1 ARG 618 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.04 2dx0A1 GLU 619 H -0.30 0.33 -0.13 -0.55 8.60 7.95 2dx0A1 GLU 619 HA -0.16 0.15 0.90 -0.75 4.29 4.43 2dx0A1 GLU 619 HB2 -0.23 0.10 0.12 -0.04 2.09 2.03 2dx0A1 GLU 619 HB3 -0.14 -0.08 0.10 -0.04 1.99 1.83 2dx0A1 GLU 619 HG2 -0.13 0.07 -0.13 -0.04 2.34 2.11 2dx0A1 GLU 619 HG3 -0.09 -0.07 -0.01 -0.04 2.34 2.13 2dx0A1 ALA 620 H -0.35 0.23 0.09 -0.55 8.40 7.82 2dx0A1 ALA 620 HA -0.12 0.09 0.83 -0.75 4.34 4.38 2dx0A1 ALA 620 HB3 -0.40 -0.00 -0.04 -0.04 1.41 0.94 2dx0A1 HIS 621 H 0.19 0.08 0.08 -0.55 8.41 8.21 2dx0A1 HIS 621 HA -0.07 0.04 0.33 -0.75 4.63 4.18 2dx0A1 HIS 621 HB2 -0.03 -0.02 0.06 -0.04 3.26 3.23 2dx0A1 HIS 621 HB3 -0.06 0.05 0.04 -0.04 3.20 3.19 2dx0A1 HIS 621 HD2 -0.06 -0.01 0.01 -0.04 6.97 6.87 2dx0A1 HIS 621 HE1 -0.04 0.01 -0.00 -0.04 7.75 7.68 2dx0A1 LEU 622 H -0.09 0.07 0.17 -0.55 8.37 7.97 2dx0A1 LEU 622 HA -0.18 0.09 0.45 -0.75 4.35 3.96 2dx0A1 LEU 622 HB2 -0.26 -0.01 0.08 -0.04 1.64 1.41 2dx0A1 LEU 622 HB3 -0.29 -0.11 -0.05 -0.04 1.64 1.14 2dx0A1 LEU 622 HG -0.39 0.15 0.07 -0.04 1.64 1.44 2dx0A1 LEU 622 HD13 -0.92 -0.01 -0.05 -0.04 0.93 -0.09 2dx0A1 LEU 622 HD23 -0.74 -0.01 -0.01 -0.04 0.89 0.09 2dx0A1 ARG 623 H -0.20 0.15 -0.02 -0.55 8.46 7.84 2dx0A1 ARG 623 HA -0.02 0.14 0.63 -0.75 4.34 4.33 2dx0A1 ARG 623 HB2 0.11 0.12 -0.18 -0.04 1.90 1.92 2dx0A1 ARG 623 HB3 0.11 -0.08 0.17 -0.04 1.80 1.95 2dx0A1 ARG 623 HG2 0.07 -0.04 -0.03 -0.04 1.67 1.63 2dx0A1 ARG 623 HG3 0.05 0.01 -0.04 -0.04 1.67 1.64 2dx0A1 ARG 623 HD2 -0.00 0.05 0.04 -0.04 3.22 3.26 2dx0A1 ARG 623 HD3 0.04 0.05 -0.09 -0.04 3.22 3.18 2dx0A1 CYS 624 H -0.01 0.17 -0.01 -0.55 8.50 8.11 2dx0A1 CYS 624 HA 0.03 0.13 0.64 -0.75 4.58 4.62 2dx0A1 CYS 624 HB2 0.22 0.05 0.05 -0.04 2.97 3.25 2dx0A1 CYS 624 HB3 0.15 -0.10 0.14 -0.04 2.97 3.12 2dx0A1 ALA 625 H 0.08 0.24 0.23 -0.55 8.40 8.40 2dx0A1 ALA 625 HA 0.09 0.11 0.54 -0.75 4.34 4.33 2dx0A1 ALA 625 HB3 0.06 0.11 0.22 -0.04 1.41 1.76 2dx0A1 GLU 626 H 0.14 0.03 -0.15 -0.55 8.60 8.07 2dx0A1 GLU 626 HA -0.01 0.14 0.40 -0.75 4.29 4.06 2dx0A1 GLU 626 HB2 -0.16 0.06 0.01 -0.04 2.09 1.96 2dx0A1 GLU 626 HB3 -0.02 0.03 0.14 -0.04 1.99 2.10 2dx0A1 GLU 626 HG2 0.23 -0.08 0.06 -0.04 2.34 2.52 2dx0A1 GLU 626 HG3 0.13 0.19 0.15 -0.04 2.34 2.77 2dx0A1 PHE 627 H 0.26 0.19 -0.68 -0.55 8.34 7.56 2dx0A1 PHE 627 HA 0.02 0.23 0.86 -0.75 4.62 4.98 2dx0A1 PHE 627 HB2 0.02 0.04 -0.01 -0.04 3.15 3.16 2dx0A1 PHE 627 HB3 0.02 0.02 0.10 -0.04 3.06 3.15 2dx0A1 PHE 627 HD2 0.02 -0.07 -0.10 -0.04 7.28 7.10 2dx0A1 PHE 627 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 2dx0A1 PHE 627 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.24 2dx0A1 GLU 628 H 0.11 0.24 -0.20 -0.55 8.60 8.20 2dx0A1 GLU 628 HA 0.08 0.09 0.55 -0.75 4.29 4.26 2dx0A1 GLU 628 HB2 0.07 0.04 0.29 -0.04 2.09 2.45 2dx0A1 GLU 628 HB3 0.05 -0.02 0.27 -0.04 1.99 2.25 2dx0A1 GLU 628 HG2 0.06 0.04 0.01 -0.04 2.34 2.40 2dx0A1 GLU 628 HG3 0.08 0.03 -0.06 -0.04 2.34 2.35 2dx0A1 LEU 629 H 0.05 0.67 0.01 -0.55 8.37 8.55 2dx0A1 LEU 629 HA 0.02 0.04 0.44 -0.75 4.35 4.09 2dx0A1 LEU 629 HB2 0.00 -0.05 0.11 -0.04 1.64 1.66 2dx0A1 LEU 629 HB3 0.01 0.08 -0.41 -0.04 1.64 1.27 2dx0A1 LEU 629 HG -0.01 0.08 -0.52 -0.04 1.64 1.14 2dx0A1 LEU 629 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2dx0A1 LEU 629 HD23 -0.05 0.01 -0.32 -0.04 0.89 0.50 2dx0A1 ARG 630 H 0.01 0.14 0.13 -0.55 8.46 8.19 2dx0A1 ARG 630 HA 0.02 0.15 0.86 -0.75 4.34 4.62 2dx0A1 ARG 630 HB2 0.01 -0.01 0.05 -0.04 1.90 1.91 2dx0A1 ARG 630 HB3 0.01 0.08 0.10 -0.04 1.80 1.96 2dx0A1 ARG 630 HG2 0.01 0.03 -0.03 -0.04 1.67 1.64 2dx0A1 ARG 630 HG3 0.01 -0.08 -0.10 -0.04 1.67 1.46 2dx0A1 ARG 630 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 2dx0A1 ARG 630 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2dx0A1 LEU 631 H 0.01 0.09 0.15 -0.55 8.37 8.08 2dx0A1 LEU 631 HA -0.00 0.05 0.46 -0.75 4.35 4.10 2dx0A1 LEU 631 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 2dx0A1 LEU 631 HB3 0.00 0.00 -0.03 -0.04 1.64 1.57 2dx0A1 LEU 631 HG 0.01 -0.00 0.05 -0.04 1.64 1.66 2dx0A1 LEU 631 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 2dx0A1 LEU 631 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2dx0A1 THR 632 H -0.00 0.06 0.04 -0.55 8.28 7.83 2dx0A1 THR 632 HA 0.00 0.26 1.03 -0.75 4.39 4.93 2dx0A1 THR 632 HB 0.00 0.01 0.07 -0.04 4.32 4.37 2dx0A1 THR 632 HG23 0.00 0.04 -0.12 -0.04 1.22 1.10 2dx0A1 ASP 633 H -0.00 0.12 0.14 -0.55 8.40 8.11 2dx0A1 ASP 633 HA -0.00 0.30 1.02 -0.75 4.63 5.20 2dx0A1 ASP 633 HB2 -0.00 -0.05 0.06 -0.04 2.71 2.67 2dx0A1 ASP 633 HB3 -0.00 0.12 -0.02 -0.04 2.70 2.76 2dx0A1 PRO 634 HA -0.00 0.01 0.53 -0.51 4.44 4.47 2dx0A1 PRO 634 HB2 -0.00 0.09 -0.02 -0.04 2.28 2.30 2dx0A1 PRO 634 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2dx0A1 PRO 634 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 2dx0A1 PRO 634 HG3 0.00 0.03 0.05 -0.04 2.03 2.08 2dx0A1 PRO 634 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 2dx0A1 PRO 634 HD3 0.00 0.20 0.18 -0.04 3.65 3.99 2dx0A1 VAL 635 H -0.00 0.07 0.17 -0.55 8.24 7.93 2dx0A1 VAL 635 HA -0.00 0.11 0.40 -0.75 4.13 3.89 2dx0A1 VAL 635 HB -0.00 -0.04 0.13 -0.04 2.12 2.17 2dx0A1 VAL 635 HG13 -0.00 -0.00 -0.07 -0.04 0.97 0.85 2dx0A1 VAL 635 HG23 -0.00 0.00 0.08 -0.04 0.95 0.99 2dx0A1 PRO 636 HA -0.00 0.12 0.22 -0.51 4.44 4.27 2dx0A1 PRO 636 HB2 -0.00 -0.01 0.08 -0.04 2.28 2.31 2dx0A1 PRO 636 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2dx0A1 PRO 636 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 2dx0A1 PRO 636 HG3 -0.00 0.10 0.06 -0.04 2.03 2.14 2dx0A1 PRO 636 HD2 -0.00 0.05 0.15 -0.04 3.68 3.84 2dx0A1 PRO 636 HD3 -0.00 0.18 0.22 -0.04 3.65 4.01