============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 3 1.000 13.955 9.286 -27.625 -99.200 -91.000 HIS 22 0.900 15.513 -1.880 -34.388 -99.200 -91.000 PHE 44 1.000 47.792 8.849 -27.846 -99.200 -91.000 TYR 56 0.840 32.921 7.488 -25.627 -99.200 -91.000 PHE 58 1.000 22.917 7.908 -25.521 -99.200 -91.000 HIS 64 0.900 14.915 -0.897 -21.301 -99.200 -91.000 PHE 79 1.000 14.074 14.428 -23.972 -99.200 -91.000 TRP 82 1.040 12.791 9.342 -17.657 -99.200 -91.000 TRP6 82 1.020 13.266 7.413 -16.366 -99.200 -91.000 PHE 104 1.000 24.732 6.418 -13.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sf8H1 GLY 509 HA2 0.05 -0.03 0.24 -0.51 4.01 3.77 1sf8H1 GLY 509 HA3 0.06 -0.04 0.18 -0.51 4.01 3.69 1sf8H1 SER 510 H 0.06 0.17 0.11 -0.55 8.46 8.24 1sf8H1 SER 510 HA 0.03 0.08 0.37 -0.75 4.49 4.22 1sf8H1 SER 510 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 1sf8H1 SER 510 HB3 0.07 -0.02 0.15 -0.04 3.93 4.09 1sf8H1 PHE 511 H 0.22 0.10 -0.09 -0.55 8.34 8.02 1sf8H1 PHE 511 HA 0.09 0.11 0.34 -0.75 4.62 4.40 1sf8H1 PHE 511 HB2 0.06 0.10 0.10 -0.04 3.15 3.37 1sf8H1 PHE 511 HB3 0.05 -0.07 0.04 -0.04 3.06 3.04 1sf8H1 PHE 511 HD2 0.16 0.01 -0.08 -0.04 7.28 7.33 1sf8H1 PHE 511 HE2 0.10 -0.00 -0.20 -0.04 7.38 7.24 1sf8H1 PHE 511 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 1sf8H1 ILE 512 H 0.08 0.05 -0.32 -0.55 8.25 7.51 1sf8H1 ILE 512 HA -0.25 0.03 0.36 -0.75 4.18 3.56 1sf8H1 ILE 512 HB 0.01 0.13 0.12 -0.04 1.89 2.11 1sf8H1 ILE 512 HG12 0.10 -0.10 -0.00 -0.04 1.49 1.45 1sf8H1 ILE 512 HG13 0.04 0.01 0.01 -0.04 1.21 1.23 1sf8H1 ILE 512 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.77 1sf8H1 ILE 512 HD13 -0.03 0.00 -0.20 -0.04 0.88 0.62 1sf8H1 ASP 513 H 0.00 0.91 0.03 -0.55 8.40 8.79 1sf8H1 ASP 513 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 1sf8H1 ASP 513 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 1sf8H1 ASP 513 HB3 0.00 -0.06 0.01 -0.04 2.70 2.61 1sf8H1 ARG 514 H -0.01 0.80 -0.08 -0.55 8.46 8.62 1sf8H1 ARG 514 HA -0.00 -0.02 0.39 -0.75 4.34 3.95 1sf8H1 ARG 514 HB2 0.04 0.12 0.07 -0.04 1.90 2.10 1sf8H1 ARG 514 HB3 -0.19 -0.06 0.01 -0.04 1.80 1.52 1sf8H1 ARG 514 HG2 -0.09 -0.07 0.01 -0.04 1.67 1.47 1sf8H1 ARG 514 HG3 -0.02 0.30 0.03 -0.04 1.67 1.94 1sf8H1 ARG 514 HD2 -0.08 -0.06 -0.09 -0.04 3.22 2.95 1sf8H1 ARG 514 HD3 -0.00 -0.01 -0.11 -0.04 3.22 3.06 1sf8H1 VAL 515 H -0.07 0.52 -0.21 -0.55 8.24 7.93 1sf8H1 VAL 515 HA 0.12 0.00 0.45 -0.75 4.13 3.94 1sf8H1 VAL 515 HB -0.17 0.09 0.11 -0.04 2.12 2.11 1sf8H1 VAL 515 HG13 0.08 -0.03 -0.12 -0.04 0.97 0.86 1sf8H1 VAL 515 HG23 -0.52 0.06 -0.02 -0.04 0.95 0.43 1sf8H1 LYS 516 H -0.01 0.64 -0.07 -0.55 8.42 8.43 1sf8H1 LYS 516 HA 0.02 0.02 0.38 -0.75 4.32 3.98 1sf8H1 LYS 516 HB2 0.00 0.13 0.21 -0.04 1.87 2.17 1sf8H1 LYS 516 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.72 1sf8H1 LYS 516 HG2 0.02 -0.09 0.02 -0.04 1.46 1.37 1sf8H1 LYS 516 HG3 -0.00 0.14 0.01 -0.04 1.46 1.57 1sf8H1 LYS 516 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1sf8H1 LYS 516 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1sf8H1 LYS 516 HE2 0.02 -0.16 0.10 -0.04 2.99 2.90 1sf8H1 LYS 516 HE3 0.01 0.09 0.04 -0.04 2.99 3.09 1sf8H1 ALA 517 H 0.02 0.66 -0.09 -0.55 8.40 8.45 1sf8H1 ALA 517 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1sf8H1 ALA 517 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1sf8H1 LEU 518 H 0.08 0.53 -0.14 -0.55 8.37 8.30 1sf8H1 LEU 518 HA 0.06 -0.01 0.34 -0.75 4.35 3.98 1sf8H1 LEU 518 HB2 0.22 -0.02 0.11 -0.04 1.64 1.90 1sf8H1 LEU 518 HB3 0.12 0.09 0.12 -0.04 1.64 1.93 1sf8H1 LEU 518 HG 0.03 0.02 -0.22 -0.04 1.64 1.43 1sf8H1 LEU 518 HD13 0.12 -0.02 0.03 -0.04 0.93 1.02 1sf8H1 LEU 518 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 1sf8H1 LEU 519 H 0.01 0.46 -0.24 -0.55 8.37 8.05 1sf8H1 LEU 519 HA -0.04 0.08 0.68 -0.75 4.35 4.32 1sf8H1 LEU 519 HB2 -0.05 0.12 0.02 -0.04 1.64 1.69 1sf8H1 LEU 519 HB3 -0.11 -0.12 -0.02 -0.04 1.64 1.35 1sf8H1 LEU 519 HG -0.06 0.12 -0.01 -0.04 1.64 1.65 1sf8H1 LEU 519 HD13 -0.30 -0.03 -0.10 -0.04 0.93 0.46 1sf8H1 LEU 519 HD23 -0.14 -0.01 -0.14 -0.04 0.89 0.55 1sf8H1 GLY 520 H -0.00 0.49 -0.12 -0.55 8.43 8.25 1sf8H1 GLY 520 HA2 -0.00 0.08 0.34 -0.51 4.01 3.92 1sf8H1 GLY 520 HA3 -0.01 -0.07 0.38 -0.51 4.01 3.80 1sf8H1 GLU 521 H -0.01 0.09 0.21 -0.55 8.60 8.34 1sf8H1 GLU 521 HA -0.01 0.17 0.42 -0.75 4.29 4.12 1sf8H1 GLU 521 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.14 1sf8H1 GLU 521 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.04 1sf8H1 GLU 521 HG2 -0.01 0.01 -0.13 -0.04 2.34 2.16 1sf8H1 GLU 521 HG3 -0.01 0.01 -0.34 -0.04 2.34 1.96 1sf8H1 ARG 522 H -0.02 0.47 -0.19 -0.55 8.46 8.17 1sf8H1 ARG 522 HA -0.01 -0.00 0.42 -0.75 4.34 3.99 1sf8H1 ARG 522 HB2 -0.07 0.17 0.07 -0.04 1.90 2.03 1sf8H1 ARG 522 HB3 -0.07 -0.08 0.07 -0.04 1.80 1.67 1sf8H1 ARG 522 HG2 -0.04 -0.07 0.06 -0.04 1.67 1.58 1sf8H1 ARG 522 HG3 -0.03 -0.08 0.07 -0.04 1.67 1.59 1sf8H1 ARG 522 HD2 -0.03 -0.07 0.04 -0.04 3.22 3.11 1sf8H1 ARG 522 HD3 -0.05 0.26 0.12 -0.04 3.22 3.52 1sf8H1 VAL 523 H -0.02 0.37 -0.57 -0.55 8.24 7.47 1sf8H1 VAL 523 HA 0.04 0.08 0.90 -0.75 4.13 4.40 1sf8H1 VAL 523 HB -0.04 0.03 -0.11 -0.04 2.12 1.97 1sf8H1 VAL 523 HG13 0.08 -0.02 -0.17 -0.04 0.97 0.81 1sf8H1 VAL 523 HG23 -0.18 -0.02 -0.21 -0.04 0.95 0.50 1sf8H1 LYS 524 H 0.05 0.42 0.25 -0.55 8.42 8.59 1sf8H1 LYS 524 HA 0.00 0.08 0.46 -0.75 4.32 4.11 1sf8H1 LYS 524 HB2 -0.01 -0.11 -0.02 -0.04 1.87 1.69 1sf8H1 LYS 524 HB3 0.03 0.10 -0.22 -0.04 1.79 1.66 1sf8H1 LYS 524 HG2 0.01 -0.01 -0.37 -0.04 1.46 1.04 1sf8H1 LYS 524 HG3 -0.00 -0.00 -0.00 -0.04 1.46 1.41 1sf8H1 LYS 524 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 1sf8H1 LYS 524 HD3 -0.00 0.01 -0.16 -0.04 1.68 1.48 1sf8H1 LYS 524 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 1sf8H1 LYS 524 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1sf8H1 ASP 525 H 0.06 0.31 0.12 -0.55 8.40 8.35 1sf8H1 ASP 525 HA 0.03 0.15 0.45 -0.75 4.63 4.50 1sf8H1 ASP 525 HB2 0.02 0.18 -0.19 -0.04 2.71 2.69 1sf8H1 ASP 525 HB3 0.04 -0.10 -0.15 -0.04 2.70 2.45 1sf8H1 VAL 526 H 0.04 0.26 0.12 -0.55 8.24 8.10 1sf8H1 VAL 526 HA 0.12 0.30 1.06 -0.75 4.13 4.86 1sf8H1 VAL 526 HB 0.04 -0.02 0.09 -0.04 2.12 2.18 1sf8H1 VAL 526 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.76 1sf8H1 VAL 526 HG23 0.16 0.00 -0.27 -0.04 0.95 0.80 1sf8H1 ARG 527 H -0.01 0.73 0.33 -0.55 8.46 8.96 1sf8H1 ARG 527 HA -0.00 0.14 0.89 -0.75 4.34 4.62 1sf8H1 ARG 527 HB2 0.00 0.05 0.08 -0.04 1.90 1.99 1sf8H1 ARG 527 HB3 0.01 0.02 -0.14 -0.04 1.80 1.65 1sf8H1 ARG 527 HG2 0.01 0.01 -0.16 -0.04 1.67 1.49 1sf8H1 ARG 527 HG3 -0.02 -0.02 -0.26 -0.04 1.67 1.33 1sf8H1 ARG 527 HD2 0.01 -0.03 -0.17 -0.04 3.22 2.99 1sf8H1 ARG 527 HD3 0.01 0.03 -0.10 -0.04 3.22 3.12 1sf8H1 LEU 528 H -0.00 0.14 0.20 -0.55 8.37 8.16 1sf8H1 LEU 528 HA -0.07 0.21 0.93 -0.75 4.35 4.66 1sf8H1 LEU 528 HB2 0.00 -0.04 0.17 -0.04 1.64 1.73 1sf8H1 LEU 528 HB3 -0.09 0.07 0.09 -0.04 1.64 1.66 1sf8H1 LEU 528 HG 0.05 -0.06 -0.02 -0.04 1.64 1.57 1sf8H1 LEU 528 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 1sf8H1 LEU 528 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 1sf8H1 THR 529 H -0.16 0.69 0.34 -0.55 8.28 8.61 1sf8H1 THR 529 HA -0.04 0.19 0.90 -0.75 4.39 4.68 1sf8H1 THR 529 HB -0.05 0.06 -0.19 -0.04 4.32 4.10 1sf8H1 THR 529 HG23 -0.08 0.01 -0.34 -0.04 1.22 0.76 1sf8H1 HIS 530 H 0.08 0.08 0.18 -0.55 8.41 8.21 1sf8H1 HIS 530 HA -0.00 0.29 1.09 -0.75 4.63 5.26 1sf8H1 HIS 530 HB2 -0.00 -0.02 0.06 -0.04 3.26 3.27 1sf8H1 HIS 530 HB3 -0.00 0.06 0.11 -0.04 3.20 3.32 1sf8H1 HIS 530 HD2 -0.00 0.02 0.03 -0.04 6.97 6.97 1sf8H1 HIS 530 HE1 0.01 0.01 -0.09 -0.04 7.75 7.62 1sf8H1 ARG 531 H 0.04 -0.03 0.08 -0.55 8.46 8.00 1sf8H1 ARG 531 HA 0.04 0.08 0.29 -0.75 4.34 4.00 1sf8H1 ARG 531 HB2 0.02 0.04 0.08 -0.04 1.90 1.99 1sf8H1 ARG 531 HB3 0.03 -0.02 0.10 -0.04 1.80 1.86 1sf8H1 ARG 531 HG2 -0.00 -0.13 -0.07 -0.04 1.67 1.43 1sf8H1 ARG 531 HG3 -0.00 0.06 -0.35 -0.04 1.67 1.34 1sf8H1 ARG 531 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.15 1sf8H1 ARG 531 HD3 -0.00 0.01 -0.11 -0.04 3.22 3.08 1sf8H1 LEU 532 H -0.00 -0.03 -0.94 -0.55 8.37 6.85 1sf8H1 LEU 532 HA 0.01 0.13 0.79 -0.75 4.35 4.52 1sf8H1 LEU 532 HB2 -0.02 0.03 -0.14 -0.04 1.64 1.47 1sf8H1 LEU 532 HB3 -0.00 -0.03 -0.07 -0.04 1.64 1.50 1sf8H1 LEU 532 HG -0.03 -0.11 -0.32 -0.04 1.64 1.13 1sf8H1 LEU 532 HD13 -0.06 0.00 -0.40 -0.04 0.93 0.43 1sf8H1 LEU 532 HD23 -0.01 0.03 -0.22 -0.04 0.89 0.65 1sf8H1 THR 533 H 0.03 -0.00 0.11 -0.55 8.28 7.87 1sf8H1 THR 533 HA 0.03 0.31 1.00 -0.75 4.39 4.96 1sf8H1 THR 533 HB 0.02 0.04 0.03 -0.04 4.32 4.37 1sf8H1 THR 533 HG23 0.02 0.04 -0.13 -0.04 1.22 1.10 1sf8H1 ASP 534 H 0.04 0.13 0.14 -0.55 8.40 8.16 1sf8H1 ASP 534 HA 0.04 0.21 0.76 -0.75 4.63 4.88 1sf8H1 ASP 534 HB2 0.03 0.02 0.19 -0.04 2.71 2.92 1sf8H1 ASP 534 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 1sf8H1 THR 535 H 0.09 0.03 -0.34 -0.55 8.28 7.51 1sf8H1 THR 535 HA 0.03 0.26 0.90 -0.75 4.39 4.82 1sf8H1 THR 535 HB 0.02 -0.14 0.02 -0.04 4.32 4.18 1sf8H1 THR 535 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 1sf8H1 PRO 536 HA -0.18 0.16 0.88 -0.51 4.44 4.79 1sf8H1 PRO 536 HB2 -0.25 0.04 -0.02 -0.04 2.28 2.00 1sf8H1 PRO 536 HB3 -1.00 -0.12 0.04 -0.04 2.02 0.89 1sf8H1 PRO 536 HG2 -0.18 0.08 0.13 -0.04 2.03 2.03 1sf8H1 PRO 536 HG3 -0.35 0.04 0.06 -0.04 2.03 1.75 1sf8H1 PRO 536 HD2 -0.18 0.16 0.26 -0.04 3.68 3.87 1sf8H1 PRO 536 HD3 -0.85 0.16 0.10 -0.04 3.65 3.02 1sf8H1 ALA 537 H -0.11 0.25 0.10 -0.55 8.40 8.09 1sf8H1 ALA 537 HA -0.20 0.33 1.01 -0.75 4.34 4.73 1sf8H1 ALA 537 HB3 -0.16 0.01 -0.14 -0.04 1.41 1.08 1sf8H1 ILE 538 H -0.19 0.67 0.39 -0.55 8.25 8.57 1sf8H1 ILE 538 HA -0.00 0.12 0.81 -0.75 4.18 4.35 1sf8H1 ILE 538 HB -0.04 -0.08 -0.42 -0.04 1.89 1.30 1sf8H1 ILE 538 HG12 -0.01 0.07 0.15 -0.04 1.49 1.66 1sf8H1 ILE 538 HG13 -0.01 -0.05 -0.04 -0.04 1.21 1.07 1sf8H1 ILE 538 HG23 -0.02 0.01 -0.24 -0.04 0.93 0.63 1sf8H1 ILE 538 HD13 0.01 -0.11 0.11 -0.04 0.88 0.85 1sf8H1 VAL 539 H 0.01 0.26 0.23 -0.55 8.24 8.20 1sf8H1 VAL 539 HA 0.13 0.37 1.18 -0.75 4.13 5.06 1sf8H1 VAL 539 HB 0.02 -0.09 -0.15 -0.04 2.12 1.86 1sf8H1 VAL 539 HG13 -0.21 0.01 -0.16 -0.04 0.97 0.57 1sf8H1 VAL 539 HG23 0.07 -0.02 -0.06 -0.04 0.95 0.90 1sf8H1 SER 540 H 0.16 0.45 0.38 -0.55 8.46 8.90 1sf8H1 SER 540 HA 0.12 0.18 0.65 -0.75 4.49 4.69 1sf8H1 SER 540 HB2 0.05 -0.01 0.10 -0.04 3.95 4.05 1sf8H1 SER 540 HB3 0.05 0.09 -0.17 -0.04 3.93 3.86 1sf8H1 THR 541 H 0.06 0.28 0.17 -0.55 8.28 8.24 1sf8H1 THR 541 HA 0.01 0.21 0.94 -0.75 4.39 4.81 1sf8H1 THR 541 HB -0.08 0.07 0.00 -0.04 4.32 4.28 1sf8H1 THR 541 HG23 -0.10 0.01 -0.31 -0.04 1.22 0.78 1sf8H1 ASP 542 H -0.01 0.17 0.13 -0.55 8.40 8.14 1sf8H1 ASP 542 HA 0.00 0.03 0.46 -0.75 4.63 4.38 1sf8H1 ASP 542 HB2 -0.02 0.03 0.11 -0.04 2.71 2.80 1sf8H1 ASP 542 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.62 1sf8H1 ALA 543 H 0.00 0.10 0.22 -0.55 8.40 8.18 1sf8H1 ALA 543 HA 0.00 0.16 0.39 -0.75 4.34 4.13 1sf8H1 ALA 543 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 1sf8H1 ASP 544 H -0.01 -0.07 -0.42 -0.55 8.40 7.35 1sf8H1 ASP 544 HA -0.01 0.21 0.72 -0.75 4.63 4.80 1sf8H1 ASP 544 HB2 -0.01 0.03 0.12 -0.04 2.71 2.80 1sf8H1 ASP 544 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.64 1sf8H1 GLU 545 H -0.02 0.55 -0.30 -0.55 8.60 8.28 1sf8H1 GLU 545 HA -0.04 0.22 0.76 -0.75 4.29 4.48 1sf8H1 GLU 545 HB2 -0.04 -0.03 0.11 -0.04 2.09 2.08 1sf8H1 GLU 545 HB3 -0.07 0.04 0.12 -0.04 1.99 2.04 1sf8H1 GLU 545 HG2 -0.04 0.08 -0.02 -0.04 2.34 2.32 1sf8H1 GLU 545 HG3 -0.03 -0.11 -0.28 -0.04 2.34 1.89 1sf8H1 SER 547 HA -0.04 -0.11 0.01 -0.75 4.49 3.59 1sf8H1 SER 547 HB2 0.01 -0.12 0.08 -0.04 3.95 3.89 1sf8H1 SER 547 HB3 -0.00 0.12 0.26 -0.04 3.93 4.27 1sf8H1 THR 548 H 0.03 0.06 0.06 -0.55 8.28 7.88 1sf8H1 THR 548 HA 0.03 0.06 0.36 -0.75 4.39 4.08 1sf8H1 THR 548 HB 0.07 -0.05 0.13 -0.04 4.32 4.43 1sf8H1 THR 548 HG23 0.09 0.03 -0.07 -0.04 1.22 1.24 1sf8H1 GLN 549 H 0.04 0.04 -0.16 -0.55 8.47 7.85 1sf8H1 GLN 549 HA 0.04 0.07 0.29 -0.75 4.36 4.00 1sf8H1 GLN 549 HB2 0.03 -0.01 0.10 -0.04 2.15 2.24 1sf8H1 GLN 549 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 1sf8H1 GLN 549 HG2 0.03 0.07 0.01 -0.04 2.40 2.47 1sf8H1 GLN 549 HG3 0.03 -0.00 0.03 -0.04 2.39 2.41 1sf8H1 GLN 549 HE21 0.04 0.06 0.05 -0.04 6.97 7.08 1sf8H1 GLN 549 HE22 0.03 0.02 0.03 -0.04 7.69 7.73 1sf8H1 ALA 551 HA -0.08 -0.07 0.35 -0.75 4.34 3.78 1sf8H1 ALA 551 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1sf8H1 LYS 552 H 0.05 0.60 -0.48 -0.55 8.42 8.04 1sf8H1 LYS 552 HA 0.06 -0.05 0.38 -0.75 4.32 3.95 1sf8H1 LYS 552 HB2 0.05 0.12 0.14 -0.04 1.87 2.13 1sf8H1 LYS 552 HB3 0.04 -0.08 0.02 -0.04 1.79 1.72 1sf8H1 LYS 552 HG2 0.03 -0.08 0.04 -0.04 1.46 1.41 1sf8H1 LYS 552 HG3 0.04 0.17 0.04 -0.04 1.46 1.67 1sf8H1 LYS 552 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 1sf8H1 LYS 552 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.61 1sf8H1 LYS 552 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.92 1sf8H1 LYS 552 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.95 1sf8H1 LEU 553 H 0.11 0.59 0.17 -0.55 8.37 8.69 1sf8H1 LEU 553 HA 0.03 0.00 0.45 -0.75 4.35 4.07 1sf8H1 LEU 553 HB2 0.12 0.07 0.01 -0.04 1.64 1.79 1sf8H1 LEU 553 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.51 1sf8H1 LEU 553 HG 0.04 0.11 0.08 -0.04 1.64 1.83 1sf8H1 LEU 553 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1sf8H1 LEU 553 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1sf8H1 PHE 554 H 0.39 0.36 -0.26 -0.55 8.34 8.28 1sf8H1 PHE 554 HA -0.00 0.01 0.37 -0.75 4.62 4.24 1sf8H1 PHE 554 HB2 -0.01 0.29 0.19 -0.04 3.15 3.58 1sf8H1 PHE 554 HB3 -0.01 0.02 -0.18 -0.04 3.06 2.86 1sf8H1 PHE 554 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 1sf8H1 PHE 554 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.27 1sf8H1 PHE 554 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 1sf8H1 ALA 555 H 0.15 0.43 -0.08 -0.55 8.40 8.34 1sf8H1 ALA 555 HA 0.06 0.14 0.46 -0.75 4.34 4.25 1sf8H1 ALA 555 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1sf8H1 ALA 556 H 0.04 0.64 -0.08 -0.55 8.40 8.45 1sf8H1 ALA 556 HA 0.01 -0.03 0.35 -0.75 4.34 3.91 1sf8H1 ALA 556 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1sf8H1 ALA 557 H -0.02 0.35 -0.73 -0.55 8.40 7.44 1sf8H1 ALA 557 HA -0.05 0.05 0.70 -0.75 4.34 4.29 1sf8H1 ALA 557 HB3 -0.14 -0.02 0.10 -0.04 1.41 1.31 1sf8H1 GLY 558 H 0.00 0.70 -0.26 -0.55 8.43 8.32 1sf8H1 GLY 558 HA2 0.01 0.01 0.34 -0.51 4.01 3.87 1sf8H1 GLY 558 HA3 -0.00 -0.05 0.46 -0.51 4.01 3.91 1sf8H1 GLN 559 H 0.04 0.53 0.04 -0.55 8.47 8.53 1sf8H1 GLN 559 HA 0.05 0.11 0.83 -0.75 4.36 4.59 1sf8H1 GLN 559 HB2 0.21 -0.01 -0.14 -0.04 2.15 2.17 1sf8H1 GLN 559 HB3 0.18 -0.06 0.04 -0.04 2.02 2.13 1sf8H1 GLN 559 HG2 -0.05 0.08 -0.39 -0.04 2.40 1.99 1sf8H1 GLN 559 HG3 -0.14 -0.07 -0.06 -0.04 2.39 2.08 1sf8H1 GLN 559 HE21 -0.01 -0.11 -0.04 -0.04 6.97 6.76 1sf8H1 GLN 559 HE22 -0.03 0.35 -0.26 -0.04 7.69 7.71 1sf8H1 LYS 560 H 0.07 0.08 0.09 -0.55 8.42 8.11 1sf8H1 LYS 560 HA 0.04 0.03 0.44 -0.75 4.32 4.07 1sf8H1 LYS 560 HB2 0.03 -0.01 0.09 -0.04 1.87 1.94 1sf8H1 LYS 560 HB3 0.03 -0.02 0.05 -0.04 1.79 1.82 1sf8H1 LYS 560 HG2 0.00 0.11 -0.14 -0.04 1.46 1.39 1sf8H1 LYS 560 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1sf8H1 LYS 560 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1sf8H1 LYS 560 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 1sf8H1 LYS 560 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1sf8H1 LYS 560 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 1sf8H1 VAL 561 H 0.02 0.06 0.11 -0.55 8.24 7.88 1sf8H1 VAL 561 HA 0.02 0.18 0.48 -0.75 4.13 4.06 1sf8H1 VAL 561 HB -0.01 -0.08 0.10 -0.04 2.12 2.09 1sf8H1 VAL 561 HG13 -0.02 0.07 -0.12 -0.04 0.97 0.86 1sf8H1 VAL 561 HG23 0.04 -0.01 0.02 -0.04 0.95 0.95 1sf8H1 PRO 562 HA -0.13 -0.05 0.43 -0.51 4.44 4.18 1sf8H1 PRO 562 HB2 -0.34 0.09 0.03 -0.04 2.28 2.02 1sf8H1 PRO 562 HB3 -0.26 -0.03 0.09 -0.04 2.02 1.77 1sf8H1 PRO 562 HG2 -1.31 0.02 0.09 -0.04 2.03 0.79 1sf8H1 PRO 562 HG3 -0.41 0.01 0.07 -0.04 2.03 1.67 1sf8H1 PRO 562 HD2 -0.39 0.08 0.24 -0.04 3.68 3.57 1sf8H1 PRO 562 HD3 -0.18 0.35 0.32 -0.04 3.65 4.09 1sf8H1 GLU 563 H -0.09 0.02 0.15 -0.55 8.60 8.13 1sf8H1 GLU 563 HA -0.08 0.06 0.33 -0.75 4.29 3.85 1sf8H1 GLU 563 HB2 -0.06 -0.01 0.12 -0.04 2.09 2.10 1sf8H1 GLU 563 HB3 -0.08 -0.05 0.06 -0.04 1.99 1.89 1sf8H1 GLU 563 HG2 -0.09 0.01 -0.36 -0.04 2.34 1.86 1sf8H1 GLU 563 HG3 -0.06 0.02 0.01 -0.04 2.34 2.27 1sf8H1 VAL 564 H -0.12 0.17 0.15 -0.55 8.24 7.89 1sf8H1 VAL 564 HA -0.21 0.16 0.82 -0.75 4.13 4.14 1sf8H1 VAL 564 HB -0.24 -0.05 0.12 -0.04 2.12 1.90 1sf8H1 VAL 564 HG13 -0.66 -0.02 -0.23 -0.04 0.97 0.02 1sf8H1 VAL 564 HG23 -0.13 0.09 -0.14 -0.04 0.95 0.73 1sf8H1 LYS 565 H -0.20 0.18 0.05 -0.55 8.42 7.89 1sf8H1 LYS 565 HA -0.13 0.18 0.81 -0.75 4.32 4.43 1sf8H1 LYS 565 HB2 -0.08 -0.06 0.17 -0.04 1.87 1.85 1sf8H1 LYS 565 HB3 -0.05 0.01 0.03 -0.04 1.79 1.73 1sf8H1 LYS 565 HG2 -0.07 0.06 -0.17 -0.04 1.46 1.24 1sf8H1 LYS 565 HG3 -0.10 0.02 -0.12 -0.04 1.46 1.22 1sf8H1 LYS 565 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.56 1sf8H1 LYS 565 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.61 1sf8H1 LYS 565 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.85 1sf8H1 LYS 565 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.89 1sf8H1 TYR 566 H -0.00 0.26 0.20 -0.55 8.29 8.19 1sf8H1 TYR 566 HA 0.01 0.30 0.81 -0.75 4.56 4.93 1sf8H1 TYR 566 HB2 -0.02 0.07 0.19 -0.04 3.06 3.26 1sf8H1 TYR 566 HB3 0.02 -0.02 -0.04 -0.04 2.98 2.90 1sf8H1 TYR 566 HD2 -0.01 0.06 -0.06 -0.04 7.15 7.09 1sf8H1 TYR 566 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 1sf8H1 ILE 567 H 0.17 0.88 0.45 -0.55 8.25 9.19 1sf8H1 ILE 567 HA 0.10 0.09 0.86 -0.75 4.18 4.48 1sf8H1 ILE 567 HB 0.07 -0.07 0.05 -0.04 1.89 1.90 1sf8H1 ILE 567 HG12 0.04 0.02 -0.13 -0.04 1.49 1.38 1sf8H1 ILE 567 HG13 0.05 0.09 -0.09 -0.04 1.21 1.21 1sf8H1 ILE 567 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 1sf8H1 ILE 567 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.71 1sf8H1 PHE 568 H 0.20 0.75 0.33 -0.55 8.34 9.07 1sf8H1 PHE 568 HA -0.00 0.16 0.90 -0.75 4.62 4.92 1sf8H1 PHE 568 HB2 -0.00 0.02 0.05 -0.04 3.15 3.18 1sf8H1 PHE 568 HB3 -0.02 -0.03 0.24 -0.04 3.06 3.21 1sf8H1 PHE 568 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.14 1sf8H1 PHE 568 HE2 -0.05 0.01 -0.18 -0.04 7.38 7.12 1sf8H1 PHE 568 HZ -0.02 -0.09 -0.32 -0.04 7.32 6.85 1sf8H1 GLU 569 H -0.16 0.79 0.38 -0.55 8.60 9.06 1sf8H1 GLU 569 HA -0.16 0.38 1.12 -0.75 4.29 4.88 1sf8H1 GLU 569 HB2 -0.09 -0.05 -0.00 -0.04 2.09 1.91 1sf8H1 GLU 569 HB3 -0.08 -0.04 -0.13 -0.04 1.99 1.70 1sf8H1 GLU 569 HG2 -0.01 0.02 -0.47 -0.04 2.34 1.83 1sf8H1 GLU 569 HG3 0.00 0.11 -0.34 -0.04 2.34 2.07 1sf8H1 LEU 570 H -0.18 0.56 0.38 -0.55 8.37 8.58 1sf8H1 LEU 570 HA -0.24 0.30 1.15 -0.75 4.35 4.80 1sf8H1 LEU 570 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.54 1sf8H1 LEU 570 HB3 -0.01 0.00 -0.06 -0.04 1.64 1.53 1sf8H1 LEU 570 HG -0.67 -0.04 -0.36 -0.04 1.64 0.53 1sf8H1 LEU 570 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1sf8H1 LEU 570 HD23 -0.31 0.02 -0.11 -0.04 0.89 0.45 1sf8H1 ASN 571 H -0.10 0.76 0.33 -0.55 8.53 8.97 1sf8H1 ASN 571 HA -0.13 0.32 0.91 -0.75 4.76 5.10 1sf8H1 ASN 571 HB2 -0.06 -0.02 -0.01 -0.04 2.88 2.76 1sf8H1 ASN 571 HB3 -0.03 -0.00 0.36 -0.04 2.79 3.07 1sf8H1 ASN 571 HD21 0.05 0.18 -0.11 -0.04 7.03 7.11 1sf8H1 ASN 571 HD22 0.09 0.37 -0.11 -0.04 7.74 8.05 1sf8H1 PRO 572 HA -0.07 0.05 0.31 -0.51 4.44 4.22 1sf8H1 PRO 572 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 1sf8H1 PRO 572 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 1sf8H1 PRO 572 HG2 -0.10 0.04 -0.01 -0.04 2.03 1.92 1sf8H1 PRO 572 HG3 -0.16 0.01 0.04 -0.04 2.03 1.88 1sf8H1 PRO 572 HD2 -0.26 0.28 0.41 -0.04 3.68 4.07 1sf8H1 PRO 572 HD3 -0.15 0.19 0.31 -0.04 3.65 3.95 1sf8H1 ASP 573 H -0.04 0.03 -0.55 -0.55 8.40 7.29 1sf8H1 ASP 573 HA -0.02 0.17 0.73 -0.75 4.63 4.75 1sf8H1 ASP 573 HB2 0.01 0.05 0.04 -0.04 2.71 2.77 1sf8H1 ASP 573 HB3 -0.00 -0.00 0.04 -0.04 2.70 2.69 1sf8H1 HIS 574 H 0.06 0.26 -0.09 -0.55 8.41 8.10 1sf8H1 HIS 574 HA -0.05 0.10 0.38 -0.75 4.63 4.30 1sf8H1 HIS 574 HB2 -0.05 0.16 -0.04 -0.04 3.26 3.29 1sf8H1 HIS 574 HB3 -0.07 -0.07 0.06 -0.04 3.20 3.08 1sf8H1 HIS 574 HD2 -0.03 0.02 -0.78 -0.04 6.97 6.13 1sf8H1 HIS 574 HE1 -0.02 0.05 0.03 -0.04 7.75 7.77 1sf8H1 VAL 575 H -0.53 0.16 0.14 -0.55 8.24 7.46 1sf8H1 VAL 575 HA -0.12 0.15 0.36 -0.75 4.13 3.78 1sf8H1 VAL 575 HB -0.16 -0.05 0.15 -0.04 2.12 2.02 1sf8H1 VAL 575 HG13 -0.11 0.01 -0.14 -0.04 0.97 0.69 1sf8H1 VAL 575 HG23 -0.16 0.03 0.07 -0.04 0.95 0.85 1sf8H1 LEU 576 H 0.39 0.12 -0.06 -0.55 8.37 8.27 1sf8H1 LEU 576 HA -0.45 0.09 0.35 -0.75 4.35 3.59 1sf8H1 LEU 576 HB2 -0.10 -0.04 0.04 -0.04 1.64 1.50 1sf8H1 LEU 576 HB3 -0.15 0.06 -0.02 -0.04 1.64 1.49 1sf8H1 LEU 576 HG 0.23 -0.04 0.06 -0.04 1.64 1.85 1sf8H1 LEU 576 HD13 0.11 0.02 -0.01 -0.04 0.93 1.01 1sf8H1 LEU 576 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.72 1sf8H1 VAL 577 H -0.01 0.11 -0.38 -0.55 8.24 7.40 1sf8H1 VAL 577 HA -0.09 0.02 0.34 -0.75 4.13 3.64 1sf8H1 VAL 577 HB -0.05 0.24 0.03 -0.04 2.12 2.30 1sf8H1 VAL 577 HG13 -0.08 -0.02 -0.31 -0.04 0.97 0.51 1sf8H1 VAL 577 HG23 -0.05 -0.05 0.01 -0.04 0.95 0.81 1sf8H1 LYS 578 H -0.15 0.51 -0.22 -0.55 8.42 8.01 1sf8H1 LYS 578 HA -0.26 0.00 0.36 -0.75 4.32 3.66 1sf8H1 LYS 578 HB2 -0.14 0.11 0.10 -0.04 1.87 1.90 1sf8H1 LYS 578 HB3 -0.14 -0.07 -0.04 -0.04 1.79 1.50 1sf8H1 LYS 578 HG2 -0.12 -0.06 0.01 -0.04 1.46 1.25 1sf8H1 LYS 578 HG3 -0.11 0.15 -0.09 -0.04 1.46 1.36 1sf8H1 LYS 578 HD2 -0.09 -0.01 -0.15 -0.04 1.69 1.39 1sf8H1 LYS 578 HD3 -0.08 -0.09 -0.04 -0.04 1.68 1.43 1sf8H1 LYS 578 HE2 -0.06 -0.08 0.02 -0.04 2.99 2.83 1sf8H1 LYS 578 HE3 -0.06 0.14 0.08 -0.04 2.99 3.11 1sf8H1 ARG 579 H -0.30 0.53 -0.28 -0.55 8.46 7.86 1sf8H1 ARG 579 HA -0.23 0.01 0.36 -0.75 4.34 3.73 1sf8H1 ARG 579 HB2 -0.46 0.08 0.05 -0.04 1.90 1.53 1sf8H1 ARG 579 HB3 -1.10 0.05 0.07 -0.04 1.80 0.78 1sf8H1 ARG 579 HG2 -0.33 -0.04 -0.04 -0.04 1.67 1.22 1sf8H1 ARG 579 HG3 -0.21 -0.01 -0.01 -0.04 1.67 1.41 1sf8H1 ARG 579 HD2 -0.96 -0.02 -0.04 -0.04 3.22 2.16 1sf8H1 ARG 579 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 1sf8H1 ALA 580 H -0.41 0.52 -0.14 -0.55 8.40 7.83 1sf8H1 ALA 580 HA 0.01 -0.01 0.43 -0.75 4.34 4.01 1sf8H1 ALA 580 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1sf8H1 ALA 581 H -0.36 0.63 -0.11 -0.55 8.40 8.02 1sf8H1 ALA 581 HA 0.01 0.00 0.39 -0.75 4.34 3.99 1sf8H1 ALA 581 HB3 -0.99 -0.02 0.08 -0.04 1.41 0.44 1sf8H1 ASP 582 H -0.07 0.26 -0.71 -0.55 8.40 7.32 1sf8H1 ASP 582 HA -0.01 0.15 0.94 -0.75 4.63 4.96 1sf8H1 ASP 582 HB2 -0.07 0.10 0.05 -0.04 2.71 2.75 1sf8H1 ASP 582 HB3 -0.02 -0.12 0.08 -0.04 2.70 2.59 1sf8H1 THR 583 H 0.12 0.30 -0.11 -0.55 8.28 8.04 1sf8H1 THR 583 HA 0.11 -0.03 0.54 -0.75 4.39 4.25 1sf8H1 THR 583 HB 0.35 0.12 0.13 -0.04 4.32 4.89 1sf8H1 THR 583 HG23 0.23 -0.06 -0.17 -0.04 1.22 1.18 1sf8H1 GLU 584 H 0.08 0.08 0.22 -0.55 8.60 8.42 1sf8H1 GLU 584 HA 0.02 0.18 0.51 -0.75 4.29 4.25 1sf8H1 GLU 584 HB2 0.04 -0.07 0.16 -0.04 2.09 2.18 1sf8H1 GLU 584 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 1sf8H1 GLU 584 HG2 0.03 0.16 0.02 -0.04 2.34 2.50 1sf8H1 GLU 584 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1sf8H1 ASP 585 H 0.09 0.05 0.05 -0.55 8.40 8.03 1sf8H1 ASP 585 HA 0.05 0.09 0.51 -0.75 4.63 4.52 1sf8H1 ASP 585 HB2 0.06 0.10 0.14 -0.04 2.71 2.98 1sf8H1 ASP 585 HB3 0.10 -0.01 0.18 -0.04 2.70 2.93 1sf8H1 GLU 586 H 0.04 0.21 0.24 -0.55 8.60 8.55 1sf8H1 GLU 586 HA 0.10 0.16 0.34 -0.75 4.29 4.13 1sf8H1 GLU 586 HB2 0.04 -0.05 0.12 -0.04 2.09 2.16 1sf8H1 GLU 586 HB3 0.07 0.04 0.01 -0.04 1.99 2.06 1sf8H1 GLU 586 HG2 -0.00 0.03 0.13 -0.04 2.34 2.45 1sf8H1 GLU 586 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 1sf8H1 ALA 587 H 0.07 0.04 -0.26 -0.55 8.40 7.71 1sf8H1 ALA 587 HA 0.07 0.14 0.47 -0.75 4.34 4.26 1sf8H1 ALA 587 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 1sf8H1 LYS 588 H 0.09 0.06 -0.14 -0.55 8.42 7.89 1sf8H1 LYS 588 HA -0.03 0.07 0.40 -0.75 4.32 4.01 1sf8H1 LYS 588 HB2 0.09 -0.04 0.11 -0.04 1.87 1.99 1sf8H1 LYS 588 HB3 0.19 0.07 0.10 -0.04 1.79 2.11 1sf8H1 LYS 588 HG2 0.26 0.01 -0.01 -0.04 1.46 1.68 1sf8H1 LYS 588 HG3 0.38 0.03 -0.16 -0.04 1.46 1.67 1sf8H1 LYS 588 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.66 1sf8H1 LYS 588 HD3 -0.20 -0.02 0.06 -0.04 1.68 1.47 1sf8H1 LYS 588 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 1sf8H1 LYS 588 HE3 0.08 0.02 0.01 -0.04 2.99 3.06 1sf8H1 PHE 589 H 0.32 0.58 -0.20 -0.55 8.34 8.49 1sf8H1 PHE 589 HA 0.31 0.03 0.35 -0.75 4.62 4.56 1sf8H1 PHE 589 HB2 0.15 0.14 -0.05 -0.04 3.15 3.35 1sf8H1 PHE 589 HB3 0.11 0.02 0.07 -0.04 3.06 3.22 1sf8H1 PHE 589 HD2 0.15 0.18 -0.06 -0.04 7.28 7.51 1sf8H1 PHE 589 HE2 0.25 0.02 -0.14 -0.04 7.38 7.46 1sf8H1 PHE 589 HZ -0.01 -0.03 -0.25 -0.04 7.32 6.99 1sf8H1 SER 590 H 0.27 0.57 -0.21 -0.55 8.46 8.55 1sf8H1 SER 590 HA 0.02 -0.00 0.37 -0.75 4.49 4.12 1sf8H1 SER 590 HB2 0.16 0.09 0.17 -0.04 3.95 4.32 1sf8H1 SER 590 HB3 0.06 0.09 0.17 -0.04 3.93 4.21 1sf8H1 GLU 591 H -0.01 0.55 -0.20 -0.55 8.60 8.40 1sf8H1 GLU 591 HA -0.09 -0.02 0.39 -0.75 4.29 3.83 1sf8H1 GLU 591 HB2 -0.23 0.11 0.23 -0.04 2.09 2.17 1sf8H1 GLU 591 HB3 -0.33 -0.03 0.03 -0.04 1.99 1.61 1sf8H1 GLU 591 HG2 -0.06 0.08 0.05 -0.04 2.34 2.37 1sf8H1 GLU 591 HG3 -0.12 -0.07 -0.02 -0.04 2.34 2.09 1sf8H1 TRP 592 H -0.03 0.62 -0.05 -0.55 7.97 7.97 1sf8H1 TRP 592 HA -0.01 0.01 0.43 -0.75 4.62 4.29 1sf8H1 TRP 592 HB2 -0.08 0.14 0.19 -0.04 3.23 3.44 1sf8H1 TRP 592 HB3 -0.02 -0.06 -0.05 -0.04 3.23 3.06 1sf8H1 TRP 592 HD1 0.05 0.01 -0.19 -0.04 7.22 7.05 1sf8H1 TRP 592 HE1 0.03 -0.03 -0.08 -0.04 10.20 10.08 1sf8H1 TRP 592 HE3 0.01 -0.05 0.02 -0.04 7.59 7.52 1sf8H1 TRP 592 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.40 1sf8H1 TRP 592 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.04 1sf8H1 TRP 592 HH2 0.01 0.05 -0.06 -0.04 7.19 7.15 1sf8H1 VAL 593 H -0.06 0.65 0.01 -0.55 8.24 8.29 1sf8H1 VAL 593 HA 0.10 -0.04 0.38 -0.75 4.13 3.81 1sf8H1 VAL 593 HB -0.18 0.12 0.07 -0.04 2.12 2.08 1sf8H1 VAL 593 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 1sf8H1 VAL 593 HG23 -0.55 0.04 -0.00 -0.04 0.95 0.39 1sf8H1 GLU 594 H -0.02 0.72 -0.22 -0.55 8.60 8.53 1sf8H1 GLU 594 HA -0.05 -0.01 0.37 -0.75 4.29 3.85 1sf8H1 GLU 594 HB2 -0.03 0.15 0.15 -0.04 2.09 2.33 1sf8H1 GLU 594 HB3 -0.01 -0.10 -0.00 -0.04 1.99 1.84 1sf8H1 GLU 594 HG2 -0.03 0.20 0.07 -0.04 2.34 2.53 1sf8H1 GLU 594 HG3 -0.02 -0.08 -0.05 -0.04 2.34 2.14 1sf8H1 LEU 595 H 0.06 0.48 -0.29 -0.55 8.37 8.08 1sf8H1 LEU 595 HA 0.21 0.01 0.51 -0.75 4.35 4.33 1sf8H1 LEU 595 HB2 0.01 0.09 0.14 -0.04 1.64 1.84 1sf8H1 LEU 595 HB3 0.19 0.11 0.18 -0.04 1.64 2.09 1sf8H1 LEU 595 HG 0.23 -0.09 -0.12 -0.04 1.64 1.62 1sf8H1 LEU 595 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 1sf8H1 LEU 595 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.94 1sf8H1 LEU 596 H 0.18 0.59 -0.02 -0.55 8.37 8.58 1sf8H1 LEU 596 HA 0.16 -0.02 0.39 -0.75 4.35 4.12 1sf8H1 LEU 596 HB2 0.30 0.12 0.11 -0.04 1.64 2.12 1sf8H1 LEU 596 HB3 0.22 -0.07 -0.08 -0.04 1.64 1.68 1sf8H1 LEU 596 HG 0.24 0.27 -0.01 -0.04 1.64 2.11 1sf8H1 LEU 596 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.80 1sf8H1 LEU 596 HD23 0.07 -0.04 -0.09 -0.04 0.89 0.79 1sf8H1 LEU 597 H 0.06 0.67 -0.16 -0.55 8.37 8.40 1sf8H1 LEU 597 HA -0.05 0.00 0.35 -0.75 4.35 3.90 1sf8H1 LEU 597 HB2 -0.71 0.00 0.02 -0.04 1.64 0.91 1sf8H1 LEU 597 HB3 -0.21 0.12 0.07 -0.04 1.64 1.57 1sf8H1 LEU 597 HG -0.26 -0.04 -0.29 -0.04 1.64 1.00 1sf8H1 LEU 597 HD13 -0.63 -0.01 -0.04 -0.04 0.93 0.22 1sf8H1 LEU 597 HD23 -0.26 0.01 -0.07 -0.04 0.89 0.53 1sf8H1 ASP 598 H -0.04 0.48 -0.27 -0.55 8.40 8.03 1sf8H1 ASP 598 HA -0.25 -0.01 0.41 -0.75 4.63 4.04 1sf8H1 ASP 598 HB2 0.02 0.17 0.24 -0.04 2.71 3.09 1sf8H1 ASP 598 HB3 -0.97 -0.07 -0.01 -0.04 2.70 1.60 1sf8H1 GLN 599 H -0.01 0.58 -0.10 -0.55 8.47 8.39 1sf8H1 GLN 599 HA -0.21 -0.00 0.40 -0.75 4.36 3.79 1sf8H1 GLN 599 HB2 0.09 -0.04 0.06 -0.04 2.15 2.21 1sf8H1 GLN 599 HB3 0.25 0.03 0.11 -0.04 2.02 2.36 1sf8H1 GLN 599 HG2 0.10 0.22 0.20 -0.04 2.40 2.88 1sf8H1 GLN 599 HG3 0.05 0.03 -0.05 -0.04 2.39 2.37 1sf8H1 GLN 599 HE21 -0.00 -0.07 0.05 -0.04 6.97 6.91 1sf8H1 GLN 599 HE22 0.01 0.06 0.03 -0.04 7.69 7.75 1sf8H1 ALA 600 H 0.02 0.48 -0.25 -0.55 8.40 8.10 1sf8H1 ALA 600 HA -0.01 0.03 0.44 -0.75 4.34 4.04 1sf8H1 ALA 600 HB3 0.11 0.01 -0.08 -0.04 1.41 1.41 1sf8H1 LEU 601 H -0.16 0.60 -0.17 -0.55 8.37 8.09 1sf8H1 LEU 601 HA -0.28 0.00 0.44 -0.75 4.35 3.76 1sf8H1 LEU 601 HB2 -0.22 0.09 0.17 -0.04 1.64 1.63 1sf8H1 LEU 601 HB3 -0.22 -0.04 0.05 -0.04 1.64 1.39 1sf8H1 LEU 601 HG -0.24 0.12 0.06 -0.04 1.64 1.53 1sf8H1 LEU 601 HD13 -0.19 -0.02 -0.05 -0.04 0.93 0.63 1sf8H1 LEU 601 HD23 -0.49 -0.01 -0.01 -0.04 0.89 0.35 1sf8H1 LEU 602 H -0.22 0.63 -0.07 -0.55 8.37 8.16 1sf8H1 LEU 602 HA -0.13 0.07 0.40 -0.75 4.35 3.94 1sf8H1 LEU 602 HB2 -0.31 -0.02 0.00 -0.04 1.64 1.27 1sf8H1 LEU 602 HB3 -0.18 0.08 0.15 -0.04 1.64 1.65 1sf8H1 LEU 602 HG -0.04 0.03 -0.28 -0.04 1.64 1.30 1sf8H1 LEU 602 HD13 -0.05 -0.03 -0.24 -0.04 0.93 0.57 1sf8H1 LEU 602 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 1sf8H1 ALA 603 H -0.08 0.67 -0.08 -0.55 8.40 8.36 1sf8H1 ALA 603 HA -0.02 -0.02 0.36 -0.75 4.34 3.89 1sf8H1 ALA 603 HB3 -0.02 0.02 0.15 -0.04 1.41 1.51 1sf8H1 GLU 604 H -0.09 0.36 -0.30 -0.55 8.60 8.02 1sf8H1 GLU 604 HA -0.01 0.07 0.65 -0.75 4.29 4.25 1sf8H1 GLU 604 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.05 1sf8H1 GLU 604 HB3 -0.19 0.06 0.17 -0.04 1.99 1.98 1sf8H1 GLU 604 HG2 -0.08 -0.06 -0.10 -0.04 2.34 2.07 1sf8H1 GLU 604 HG3 0.04 0.04 -0.33 -0.04 2.34 2.04 1sf8H1 ARG 605 H -0.08 0.66 0.10 -0.55 8.46 8.59 1sf8H1 ARG 605 HA 0.01 0.16 0.94 -0.75 4.34 4.70 1sf8H1 ARG 605 HB2 -0.04 0.04 0.07 -0.04 1.90 1.93 1sf8H1 ARG 605 HB3 0.01 -0.05 0.10 -0.04 1.80 1.82 1sf8H1 ARG 605 HG2 0.02 -0.05 -0.14 -0.04 1.67 1.46 1sf8H1 ARG 605 HG3 -0.14 0.21 0.13 -0.04 1.67 1.83 1sf8H1 ARG 605 HD2 -0.14 -0.05 0.01 -0.04 3.22 2.99 1sf8H1 ARG 605 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.12 1sf8H1 GLY 606 H -0.04 0.71 0.06 -0.55 8.43 8.62 1sf8H1 GLY 606 HA2 -0.02 0.02 0.33 -0.51 4.01 3.84 1sf8H1 GLY 606 HA3 -0.01 0.04 0.48 -0.51 4.01 4.01 1sf8H1 THR 607 H -0.04 0.23 -0.26 -0.55 8.28 7.65 1sf8H1 THR 607 HA -0.03 0.07 0.50 -0.75 4.39 4.19 1sf8H1 THR 607 HB -0.01 -0.06 0.09 -0.04 4.32 4.29 1sf8H1 THR 607 HG23 -0.00 0.01 -0.23 -0.04 1.22 0.96 1sf8H1 LEU 608 H -0.03 0.25 0.13 -0.55 8.37 8.18 1sf8H1 LEU 608 HA -0.09 0.22 0.81 -0.75 4.35 4.54 1sf8H1 LEU 608 HB2 -0.05 -0.03 -0.12 -0.04 1.64 1.39 1sf8H1 LEU 608 HB3 -0.09 -0.14 -0.14 -0.04 1.64 1.23 1sf8H1 LEU 608 HG -0.19 -0.01 -0.43 -0.04 1.64 0.96 1sf8H1 LEU 608 HD13 -0.50 0.00 -0.10 -0.04 0.93 0.29 1sf8H1 LEU 608 HD23 -0.23 0.08 0.03 -0.04 0.89 0.73 1sf8H1 GLU 609 H -0.05 0.17 0.10 -0.55 8.60 8.27 1sf8H1 GLU 609 HA -0.02 0.14 0.48 -0.75 4.29 4.14 1sf8H1 GLU 609 HB2 -0.02 0.06 0.11 -0.04 2.09 2.20 1sf8H1 GLU 609 HB3 -0.03 -0.06 0.13 -0.04 1.99 1.99 1sf8H1 GLU 609 HG2 -0.01 0.00 -0.11 -0.04 2.34 2.19 1sf8H1 GLU 609 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1sf8H1 ASP 610 H -0.02 0.06 -0.17 -0.55 8.40 7.72 1sf8H1 ASP 610 HA 0.01 0.27 0.83 -0.75 4.63 4.98 1sf8H1 ASP 610 HB2 -0.00 0.09 -0.09 -0.04 2.71 2.67 1sf8H1 ASP 610 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 1sf8H1 PRO 611 HA 0.11 0.08 0.36 -0.51 4.44 4.48 1sf8H1 PRO 611 HB2 0.04 0.02 0.04 -0.04 2.28 2.34 1sf8H1 PRO 611 HB3 0.06 0.08 0.06 -0.04 2.02 2.18 1sf8H1 PRO 611 HG2 0.02 0.10 0.06 -0.04 2.03 2.17 1sf8H1 PRO 611 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1sf8H1 PRO 611 HD2 0.02 0.06 0.14 -0.04 3.68 3.85 1sf8H1 PRO 611 HD3 0.01 0.40 -0.30 -0.04 3.65 3.72 1sf8H1 ASN 612 H 0.03 0.18 -0.15 -0.55 8.53 8.05 1sf8H1 ASN 612 HA 0.02 0.09 0.38 -0.75 4.76 4.50 1sf8H1 ASN 612 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 1sf8H1 ASN 612 HB3 0.01 0.05 -0.02 -0.04 2.79 2.79 1sf8H1 ASN 612 HD21 0.01 0.06 0.02 -0.04 7.03 7.08 1sf8H1 ASN 612 HD22 0.01 -0.02 0.05 -0.04 7.74 7.75 1sf8H1 LEU 613 H 0.04 0.12 -0.32 -0.55 8.37 7.66 1sf8H1 LEU 613 HA 0.01 0.05 0.39 -0.75 4.35 4.05 1sf8H1 LEU 613 HB2 0.01 -0.02 0.07 -0.04 1.64 1.67 1sf8H1 LEU 613 HB3 0.04 0.12 0.14 -0.04 1.64 1.89 1sf8H1 LEU 613 HG 0.04 0.04 -0.25 -0.04 1.64 1.43 1sf8H1 LEU 613 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1sf8H1 LEU 613 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1sf8H1 PHE 614 H 0.17 0.38 -0.15 -0.55 8.34 8.19 1sf8H1 PHE 614 HA -0.03 -0.00 0.32 -0.75 4.62 4.14 1sf8H1 PHE 614 HB2 -0.03 -0.06 0.09 -0.04 3.15 3.11 1sf8H1 PHE 614 HB3 -0.02 0.20 0.20 -0.04 3.06 3.40 1sf8H1 PHE 614 HD2 -0.02 -0.01 -0.00 -0.04 7.28 7.21 1sf8H1 PHE 614 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1sf8H1 PHE 614 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1sf8H1 ILE 615 H 0.05 0.56 -0.07 -0.55 8.25 8.24 1sf8H1 ILE 615 HA -0.31 0.02 0.36 -0.75 4.18 3.50 1sf8H1 ILE 615 HB -0.03 -0.01 0.13 -0.04 1.89 1.94 1sf8H1 ILE 615 HG12 -0.07 -0.01 0.01 -0.04 1.49 1.38 1sf8H1 ILE 615 HG13 0.04 0.10 0.03 -0.04 1.21 1.33 1sf8H1 ILE 615 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1sf8H1 ILE 615 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 1sf8H1 ARG 616 H -0.04 0.64 -0.04 -0.55 8.46 8.46 1sf8H1 ARG 616 HA -0.06 -0.04 0.41 -0.75 4.34 3.89 1sf8H1 ARG 616 HB2 -0.03 0.05 0.15 -0.04 1.90 2.04 1sf8H1 ARG 616 HB3 -0.03 0.04 0.18 -0.04 1.80 1.95 1sf8H1 ARG 616 HG2 -0.04 -0.02 -0.10 -0.04 1.67 1.46 1sf8H1 ARG 616 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.58 1sf8H1 ARG 616 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1sf8H1 ARG 616 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1sf8H1 ARG 617 H -0.06 0.87 -0.09 -0.55 8.46 8.63 1sf8H1 ARG 617 HA -0.10 -0.08 0.24 -0.75 4.34 3.64 1sf8H1 ARG 617 HB2 -0.03 -0.06 0.05 -0.04 1.90 1.82 1sf8H1 ARG 617 HB3 -0.04 0.18 0.13 -0.04 1.80 2.04 1sf8H1 ARG 617 HG2 -0.12 -0.01 0.09 -0.04 1.67 1.58 1sf8H1 ARG 617 HG3 -0.12 -0.09 0.08 -0.04 1.67 1.49 1sf8H1 ARG 617 HD2 0.04 0.01 -0.11 -0.04 3.22 3.12 1sf8H1 ARG 617 HD3 -0.04 0.13 0.03 -0.04 3.22 3.29 1sf8H1 ASN 619 HA -0.08 -0.11 0.33 -0.75 4.76 4.15 1sf8H1 ASN 619 HB2 -0.08 0.10 0.10 -0.04 2.88 2.96 1sf8H1 ASN 619 HB3 -0.06 -0.08 -0.03 -0.04 2.79 2.58 1sf8H1 ASN 619 HD21 -0.06 -0.06 -0.03 -0.04 7.03 6.84 1sf8H1 ASN 619 HD22 -0.05 -0.03 -0.04 -0.04 7.74 7.57 1sf8H1 GLN 620 H -0.11 0.65 -0.87 -0.55 8.47 7.59 1sf8H1 GLN 620 HA -0.07 -0.00 0.46 -0.75 4.36 3.99 1sf8H1 GLN 620 HB2 -0.09 0.09 0.08 -0.04 2.15 2.19 1sf8H1 GLN 620 HB3 -0.13 0.11 0.16 -0.04 2.02 2.11 1sf8H1 GLN 620 HG2 -0.08 -0.03 -0.01 -0.04 2.40 2.24 1sf8H1 GLN 620 HG3 -0.10 -0.07 -0.07 -0.04 2.39 2.11 1sf8H1 GLN 620 HE21 -0.04 -0.00 0.01 -0.04 6.97 6.90 1sf8H1 GLN 620 HE22 -0.05 -0.05 0.01 -0.04 7.69 7.56 1sf8H1 LEU 621 H -0.19 0.54 0.26 -0.55 8.37 8.43 1sf8H1 LEU 621 HA -0.21 -0.02 0.45 -0.75 4.35 3.81 1sf8H1 LEU 621 HB2 -0.30 0.10 0.03 -0.04 1.64 1.43 1sf8H1 LEU 621 HB3 -0.47 -0.04 -0.02 -0.04 1.64 1.07 1sf8H1 LEU 621 HG -0.46 0.09 0.05 -0.04 1.64 1.28 1sf8H1 LEU 621 HD13 -1.04 -0.00 -0.09 -0.04 0.93 -0.25 1sf8H1 LEU 621 HD23 -0.97 -0.03 -0.01 -0.04 0.89 -0.16 1sf8H1 LEU 622 H -0.09 0.18 -0.42 -0.55 8.37 7.50 1sf8H1 LEU 622 HA 0.01 0.02 0.37 -0.75 4.35 4.00 1sf8H1 LEU 622 HB2 -0.05 0.16 0.10 -0.04 1.64 1.81 1sf8H1 LEU 622 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.58 1sf8H1 LEU 622 HG -0.05 -0.02 -0.02 -0.04 1.64 1.51 1sf8H1 LEU 622 HD13 -0.04 0.01 0.03 -0.04 0.93 0.88 1sf8H1 LEU 622 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1sf8H1 VAL 623 H -0.04 0.28 -0.45 -0.55 8.24 7.47 1sf8H1 VAL 623 HA -0.00 0.17 0.90 -0.75 4.13 4.44 1sf8H1 VAL 623 HB -0.03 0.05 0.10 -0.04 2.12 2.20 1sf8H1 VAL 623 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.84 1sf8H1 VAL 623 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 1sf8H1 SER 624 H -0.03 0.35 0.01 -0.55 8.46 8.23 1sf8H1 SER 624 HA 0.01 0.07 0.31 -0.75 4.49 4.12 1sf8H1 SER 624 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.90 1sf8H1 SER 624 HB3 -0.03 0.01 0.07 -0.04 3.93 3.93