============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 8 0.840 2.997 37.330 25.352 -99.200 -91.000 HIS 11 0.900 4.242 30.493 26.722 -99.200 -91.000 PHE 13 1.000 3.784 38.323 31.032 -99.200 -91.000 PHE 17 1.000 -1.184 48.630 25.438 -99.200 -91.000 HIS 18 0.900 -7.627 46.701 31.505 -99.200 -91.000 PHE 19 1.000 -7.410 51.397 24.841 -99.200 -91.000 PHE 50 1.000 4.314 46.530 26.849 -99.200 -91.000 PHE 73 1.000 -3.134 30.968 39.642 -99.200 -91.000 HIS 78 0.900 -4.139 37.144 48.185 -99.200 -91.000 TYR 100 0.840 3.962 44.570 21.446 -99.200 -91.000 PHE 104 1.000 7.788 36.307 28.544 -99.200 -91.000 TYR 111 0.840 9.151 32.324 26.163 -99.200 -91.000 PHE 120 1.000 -3.408 52.617 21.098 -99.200 -91.000 TRP 126 1.040 -7.916 60.574 23.243 -99.200 -91.000 TRP6 126 1.020 -8.100 58.482 22.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwyA1 ASN 511 HA 0.03 -0.07 0.18 -0.75 4.76 4.14 2dwyA1 ASN 511 HB2 0.04 -0.01 -0.03 -0.04 2.88 2.84 2dwyA1 ASN 511 HB3 0.03 -0.03 0.03 -0.04 2.79 2.78 2dwyA1 ASN 511 HD21 0.03 0.05 0.04 -0.04 7.03 7.11 2dwyA1 ASN 511 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 2dwyA1 ILE 512 H 0.06 0.14 0.07 -0.55 8.25 7.98 2dwyA1 ILE 512 HA 0.08 0.04 0.69 -0.75 4.18 4.23 2dwyA1 ILE 512 HB 0.11 0.04 0.13 -0.04 1.89 2.12 2dwyA1 ILE 512 HG12 0.07 -0.05 -0.02 -0.04 1.49 1.46 2dwyA1 ILE 512 HG13 0.10 -0.00 -0.03 -0.04 1.21 1.23 2dwyA1 ILE 512 HG23 0.22 -0.00 -0.11 -0.04 0.93 1.00 2dwyA1 ILE 512 HD13 0.07 0.00 -0.03 -0.04 0.88 0.88 2dwyA1 LEU 513 H 0.08 0.14 0.18 -0.55 8.37 8.21 2dwyA1 LEU 513 HA 0.02 0.18 0.76 -0.75 4.35 4.56 2dwyA1 LEU 513 HB2 0.01 -0.05 0.05 -0.04 1.64 1.62 2dwyA1 LEU 513 HB3 -0.02 0.05 0.07 -0.04 1.64 1.70 2dwyA1 LEU 513 HG 0.02 0.12 -0.23 -0.04 1.64 1.51 2dwyA1 LEU 513 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 2dwyA1 LEU 513 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 2dwyA1 PRO 514 HA -0.42 0.23 0.69 -0.51 4.44 4.43 2dwyA1 PRO 514 HB2 -0.27 -0.06 -0.04 -0.04 2.28 1.88 2dwyA1 PRO 514 HB3 -0.85 0.01 -0.02 -0.04 2.02 1.12 2dwyA1 PRO 514 HG2 -0.03 0.00 0.06 -0.04 2.03 2.02 2dwyA1 PRO 514 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 2dwyA1 PRO 514 HD2 -0.05 0.06 0.20 -0.04 3.68 3.85 2dwyA1 PRO 514 HD3 -0.01 0.20 0.25 -0.04 3.65 4.05 2dwyA1 VAL 515 H -0.35 0.44 0.36 -0.55 8.24 8.14 2dwyA1 VAL 515 HA -0.13 0.18 0.99 -0.75 4.13 4.42 2dwyA1 VAL 515 HB -0.07 -0.00 0.13 -0.04 2.12 2.14 2dwyA1 VAL 515 HG13 0.09 0.08 0.03 -0.04 0.97 1.14 2dwyA1 VAL 515 HG23 -0.19 -0.02 -0.17 -0.04 0.95 0.52 2dwyA1 THR 516 H -0.15 0.18 0.10 -0.55 8.28 7.85 2dwyA1 THR 516 HA -0.24 0.10 0.64 -0.75 4.39 4.13 2dwyA1 THR 516 HB -0.14 -0.01 0.13 -0.04 4.32 4.27 2dwyA1 THR 516 HG23 -0.17 0.01 -0.29 -0.04 1.22 0.73 2dwyA1 VAL 517 H -0.36 0.64 0.44 -0.55 8.24 8.41 2dwyA1 VAL 517 HA -0.30 0.13 0.82 -0.75 4.13 4.02 2dwyA1 VAL 517 HB -0.56 0.07 -0.01 -0.04 2.12 1.59 2dwyA1 VAL 517 HG13 -0.70 -0.02 -0.18 -0.04 0.97 0.03 2dwyA1 VAL 517 HG23 -1.20 0.01 -0.13 -0.04 0.95 -0.42 2dwyA1 TYR 518 H -0.20 0.40 0.27 -0.55 8.29 8.21 2dwyA1 TYR 518 HA -0.12 0.14 0.51 -0.75 4.56 4.34 2dwyA1 TYR 518 HB2 -0.18 0.08 -0.17 -0.04 3.06 2.75 2dwyA1 TYR 518 HB3 -0.37 -0.10 0.02 -0.04 2.98 2.49 2dwyA1 TYR 518 HD2 -0.12 0.09 -0.18 -0.04 7.15 6.90 2dwyA1 TYR 518 HE2 0.21 0.04 -0.07 -0.04 6.85 6.99 2dwyA1 ASP 519 H -0.71 0.17 -0.05 -0.55 8.40 7.27 2dwyA1 ASP 519 HA -0.21 0.29 0.67 -0.75 4.63 4.63 2dwyA1 ASP 519 HB2 -0.19 0.04 -0.29 -0.04 2.71 2.23 2dwyA1 ASP 519 HB3 -0.21 -0.01 0.06 -0.04 2.70 2.50 2dwyA1 GLN 520 H -0.15 0.63 0.20 -0.55 8.47 8.60 2dwyA1 GLN 520 HA -0.26 0.12 0.74 -0.75 4.36 4.20 2dwyA1 GLN 520 HB2 -0.42 -0.01 -0.07 -0.04 2.15 1.62 2dwyA1 GLN 520 HB3 -0.50 0.01 -0.03 -0.04 2.02 1.46 2dwyA1 GLN 520 HG2 -0.28 -0.02 0.05 -0.04 2.40 2.11 2dwyA1 GLN 520 HG3 -0.34 0.32 -0.04 -0.04 2.39 2.29 2dwyA1 GLN 520 HE21 -0.10 0.02 -0.05 -0.04 6.97 6.80 2dwyA1 GLN 520 HE22 -0.25 0.05 -0.06 -0.04 7.69 7.39 2dwyA1 HIS 521 H -0.28 0.21 0.12 -0.55 8.41 7.92 2dwyA1 HIS 521 HA 0.02 0.07 0.33 -0.75 4.63 4.29 2dwyA1 HIS 521 HB2 0.05 0.13 -0.00 -0.04 3.26 3.39 2dwyA1 HIS 521 HB3 0.03 0.01 0.15 -0.04 3.20 3.35 2dwyA1 HIS 521 HD2 0.06 0.02 0.02 -0.04 6.97 7.03 2dwyA1 HIS 521 HE1 0.18 0.03 -0.07 -0.04 7.75 7.84 2dwyA1 GLY 522 H -0.00 0.04 -0.61 -0.55 8.43 7.30 2dwyA1 GLY 522 HA2 -0.03 0.05 0.16 -0.51 4.01 3.68 2dwyA1 GLY 522 HA3 0.01 0.18 0.64 -0.51 4.01 4.33 2dwyA1 PHE 523 H 0.20 0.61 -0.08 -0.55 8.34 8.52 2dwyA1 PHE 523 HA -0.07 0.17 0.79 -0.75 4.62 4.75 2dwyA1 PHE 523 HB2 -0.16 -0.01 -0.00 -0.04 3.15 2.94 2dwyA1 PHE 523 HB3 0.04 0.04 0.12 -0.04 3.06 3.22 2dwyA1 PHE 523 HD2 -0.52 0.02 -0.17 -0.04 7.28 6.58 2dwyA1 PHE 523 HE2 -0.39 -0.00 -0.23 -0.04 7.38 6.71 2dwyA1 PHE 523 HZ -0.21 0.02 -0.20 -0.04 7.32 6.88 2dwyA1 ARG 524 H -0.07 0.61 0.26 -0.55 8.46 8.71 2dwyA1 ARG 524 HA -0.17 0.32 1.03 -0.75 4.34 4.76 2dwyA1 ARG 524 HB2 -0.10 0.02 0.15 -0.04 1.90 1.93 2dwyA1 ARG 524 HB3 -0.13 0.01 -0.05 -0.04 1.80 1.58 2dwyA1 ARG 524 HG2 -0.10 -0.04 -0.26 -0.04 1.67 1.23 2dwyA1 ARG 524 HG3 -0.07 0.04 -0.26 -0.04 1.67 1.35 2dwyA1 ARG 524 HD2 -0.11 -0.00 -0.08 -0.04 3.22 2.99 2dwyA1 ARG 524 HD3 -0.08 -0.02 -0.11 -0.04 3.22 2.96 2dwyA1 ILE 525 H -0.26 0.48 0.28 -0.55 8.25 8.20 2dwyA1 ILE 525 HA -0.31 0.46 1.19 -0.75 4.18 4.77 2dwyA1 ILE 525 HB -0.39 -0.13 0.11 -0.04 1.89 1.44 2dwyA1 ILE 525 HG12 -0.59 0.06 -0.12 -0.04 1.49 0.80 2dwyA1 ILE 525 HG13 -0.96 -0.10 -0.40 -0.04 1.21 -0.29 2dwyA1 ILE 525 HG23 -0.61 0.01 -0.21 -0.04 0.93 0.08 2dwyA1 ILE 525 HD13 -0.51 -0.00 -0.16 -0.04 0.88 0.16 2dwyA1 LEU 526 H -0.15 0.65 0.32 -0.55 8.37 8.64 2dwyA1 LEU 526 HA -0.29 0.17 1.09 -0.75 4.35 4.57 2dwyA1 LEU 526 HB2 -0.08 0.00 0.05 -0.04 1.64 1.57 2dwyA1 LEU 526 HB3 -0.47 0.04 -0.16 -0.04 1.64 1.01 2dwyA1 LEU 526 HG -0.25 0.02 -0.31 -0.04 1.64 1.06 2dwyA1 LEU 526 HD13 -0.16 0.01 -0.38 -0.04 0.93 0.36 2dwyA1 LEU 526 HD23 -0.14 0.00 -0.13 -0.04 0.89 0.58 2dwyA1 PHE 527 H -0.27 0.68 0.33 -0.55 8.34 8.53 2dwyA1 PHE 527 HA -0.24 0.19 0.88 -0.75 4.62 4.69 2dwyA1 PHE 527 HB2 -0.38 -0.01 0.18 -0.04 3.15 2.91 2dwyA1 PHE 527 HB3 -0.53 0.02 -0.07 -0.04 3.06 2.44 2dwyA1 PHE 527 HD2 -0.12 0.07 -0.20 -0.04 7.28 6.99 2dwyA1 PHE 527 HE2 0.14 -0.01 -0.16 -0.04 7.38 7.31 2dwyA1 PHE 527 HZ 0.39 -0.00 -0.17 -0.04 7.32 7.50 2dwyA1 HIS 528 H -0.05 0.90 0.26 -0.55 8.41 8.97 2dwyA1 HIS 528 HA -0.36 0.09 0.90 -0.75 4.63 4.51 2dwyA1 HIS 528 HB2 -0.13 -0.02 0.19 -0.04 3.26 3.26 2dwyA1 HIS 528 HB3 -0.12 0.07 0.01 -0.04 3.20 3.12 2dwyA1 HIS 528 HD2 -0.10 0.11 -0.08 -0.04 6.97 6.86 2dwyA1 HIS 528 HE1 -0.07 -0.00 -0.05 -0.04 7.75 7.59 2dwyA1 PHE 529 H -0.22 0.18 0.06 -0.55 8.34 7.81 2dwyA1 PHE 529 HA -0.07 0.22 0.80 -0.75 4.62 4.81 2dwyA1 PHE 529 HB2 -0.02 0.01 0.03 -0.04 3.15 3.13 2dwyA1 PHE 529 HB3 -0.11 0.02 0.02 -0.04 3.06 2.94 2dwyA1 PHE 529 HD2 -0.03 0.05 -0.11 -0.04 7.28 7.16 2dwyA1 PHE 529 HE2 0.02 0.04 -0.05 -0.04 7.38 7.34 2dwyA1 PHE 529 HZ -0.29 -0.04 -0.10 -0.04 7.32 6.85 2dwyA1 ALA 530 H 0.02 0.59 0.43 -0.55 8.40 8.89 2dwyA1 ALA 530 HA 0.02 0.07 0.45 -0.75 4.34 4.13 2dwyA1 ALA 530 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2dwyA1 ARG 531 H -0.01 0.16 0.14 -0.55 8.46 8.20 2dwyA1 ARG 531 HA -0.07 0.09 0.63 -0.75 4.34 4.23 2dwyA1 ARG 531 HB2 -0.00 0.01 0.14 -0.04 1.90 2.00 2dwyA1 ARG 531 HB3 -0.03 0.25 0.24 -0.04 1.80 2.22 2dwyA1 ARG 531 HG2 0.02 -0.04 -0.10 -0.04 1.67 1.51 2dwyA1 ARG 531 HG3 0.00 -0.14 0.00 -0.04 1.67 1.50 2dwyA1 ARG 531 HD2 0.01 0.20 -0.13 -0.04 3.22 3.26 2dwyA1 ARG 531 HD3 0.03 0.11 -0.06 -0.04 3.22 3.26 2dwyA1 ASP 532 H -0.02 0.10 0.10 -0.55 8.40 8.04 2dwyA1 ASP 532 HA -0.01 0.08 0.54 -0.75 4.63 4.47 2dwyA1 ASP 532 HB2 -0.01 -0.04 0.11 -0.04 2.71 2.73 2dwyA1 ASP 532 HB3 -0.01 -0.02 0.13 -0.04 2.70 2.76 2dwyA1 PRO 533 HA 0.00 0.13 0.35 -0.51 4.44 4.41 2dwyA1 PRO 533 HB2 -0.00 -0.00 0.01 -0.04 2.28 2.25 2dwyA1 PRO 533 HB3 -0.01 0.04 0.11 -0.04 2.02 2.13 2dwyA1 PRO 533 HG2 -0.01 -0.01 -0.00 -0.04 2.03 1.97 2dwyA1 PRO 533 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2dwyA1 PRO 533 HD2 -0.01 0.02 0.21 -0.04 3.68 3.86 2dwyA1 PRO 533 HD3 -0.01 0.18 0.23 -0.04 3.65 4.00 2dwyA1 LEU 534 H -0.00 0.01 -0.33 -0.55 8.37 7.50 2dwyA1 LEU 534 HA 0.00 0.19 0.77 -0.75 4.35 4.56 2dwyA1 LEU 534 HB2 0.00 -0.06 -0.01 -0.04 1.64 1.53 2dwyA1 LEU 534 HB3 0.00 0.05 -0.02 -0.04 1.64 1.62 2dwyA1 LEU 534 HG -0.00 -0.06 -0.15 -0.04 1.64 1.39 2dwyA1 LEU 534 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2dwyA1 LEU 534 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2dwyA1 PRO 535 HA 0.02 0.09 0.33 -0.51 4.44 4.36 2dwyA1 PRO 535 HB2 0.01 -0.03 0.21 -0.04 2.28 2.43 2dwyA1 PRO 535 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2dwyA1 PRO 535 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 2dwyA1 PRO 535 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 2dwyA1 PRO 535 HD2 0.01 0.04 0.15 -0.04 3.68 3.83 2dwyA1 PRO 535 HD3 0.01 0.20 0.22 -0.04 3.65 4.04 2dwyA1 GLY 536 H 0.02 0.23 0.26 -0.55 8.43 8.39 2dwyA1 GLY 536 HA2 0.02 0.10 0.65 -0.51 4.01 4.27 2dwyA1 GLY 536 HA3 0.02 -0.02 0.35 -0.51 4.01 3.85 2dwyA1 ARG 537 H 0.03 0.10 0.17 -0.55 8.46 8.20 2dwyA1 ARG 537 HA 0.04 0.13 0.50 -0.75 4.34 4.26 2dwyA1 ARG 537 HB2 0.04 0.02 0.16 -0.04 1.90 2.07 2dwyA1 ARG 537 HB3 0.06 -0.16 -0.02 -0.04 1.80 1.63 2dwyA1 ARG 537 HG2 0.04 0.01 0.00 -0.04 1.67 1.68 2dwyA1 ARG 537 HG3 0.03 0.06 -0.01 -0.04 1.67 1.71 2dwyA1 ARG 537 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 2dwyA1 ARG 537 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 2dwyA1 SER 538 H 0.07 0.18 0.14 -0.55 8.46 8.30 2dwyA1 SER 538 HA 0.18 0.24 0.47 -0.75 4.49 4.63 2dwyA1 SER 538 HB2 0.08 0.05 0.10 -0.04 3.95 4.14 2dwyA1 SER 538 HB3 0.07 0.00 0.12 -0.04 3.93 4.08 2dwyA1 ASP 539 H 0.14 0.03 -0.62 -0.55 8.40 7.41 2dwyA1 ASP 539 HA 0.18 0.29 0.76 -0.75 4.63 5.11 2dwyA1 ASP 539 HB2 0.06 0.01 0.07 -0.04 2.71 2.80 2dwyA1 ASP 539 HB3 0.05 -0.01 -0.08 -0.04 2.70 2.63 2dwyA1 VAL 540 H 0.22 0.29 -0.00 -0.55 8.24 8.19 2dwyA1 VAL 540 HA 0.14 0.31 0.91 -0.75 4.13 4.74 2dwyA1 VAL 540 HB 0.06 -0.06 -0.12 -0.04 2.12 1.95 2dwyA1 VAL 540 HG13 0.02 -0.00 0.05 -0.04 0.97 0.99 2dwyA1 VAL 540 HG23 -0.02 0.01 -0.29 -0.04 0.95 0.61 2dwyA1 LEU 541 H -0.17 0.54 0.23 -0.55 8.37 8.43 2dwyA1 LEU 541 HA -0.65 0.24 0.94 -0.75 4.35 4.13 2dwyA1 LEU 541 HB2 -1.99 0.01 -0.02 -0.04 1.64 -0.40 2dwyA1 LEU 541 HB3 -0.43 -0.06 0.13 -0.04 1.64 1.24 2dwyA1 LEU 541 HG -0.27 0.04 -0.38 -0.04 1.64 0.99 2dwyA1 LEU 541 HD13 -0.99 0.02 -0.01 -0.04 0.93 -0.09 2dwyA1 LEU 541 HD23 -0.29 -0.02 -0.11 -0.04 0.89 0.43 2dwyA1 VAL 542 H -0.20 0.69 0.33 -0.55 8.24 8.51 2dwyA1 VAL 542 HA -0.08 0.22 0.93 -0.75 4.13 4.45 2dwyA1 VAL 542 HB -0.06 0.00 -0.09 -0.04 2.12 1.94 2dwyA1 VAL 542 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 2dwyA1 VAL 542 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.68 2dwyA1 VAL 543 H -0.06 0.74 0.29 -0.55 8.24 8.65 2dwyA1 VAL 543 HA -0.00 0.26 0.89 -0.75 4.13 4.52 2dwyA1 VAL 543 HB -0.13 -0.07 0.18 -0.04 2.12 2.05 2dwyA1 VAL 543 HG13 -0.47 -0.02 -0.20 -0.04 0.97 0.24 2dwyA1 VAL 543 HG23 0.13 0.02 -0.17 -0.04 0.95 0.88 2dwyA1 VAL 544 H -0.06 0.86 0.27 -0.55 8.24 8.76 2dwyA1 VAL 544 HA -0.05 0.17 0.98 -0.75 4.13 4.47 2dwyA1 VAL 544 HB -0.02 -0.04 0.13 -0.04 2.12 2.14 2dwyA1 VAL 544 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 2dwyA1 VAL 544 HG23 -0.04 0.03 -0.14 -0.04 0.95 0.76 2dwyA1 VAL 545 H -0.03 0.82 0.35 -0.55 8.24 8.83 2dwyA1 VAL 545 HA 0.09 0.32 0.90 -0.75 4.13 4.69 2dwyA1 VAL 545 HB -0.01 -0.06 0.17 -0.04 2.12 2.18 2dwyA1 VAL 545 HG13 -0.14 -0.00 -0.19 -0.04 0.97 0.59 2dwyA1 VAL 545 HG23 -0.07 0.01 -0.11 -0.04 0.95 0.74 2dwyA1 SER 546 H 0.07 0.44 0.31 -0.55 8.46 8.74 2dwyA1 SER 546 HA -0.03 0.30 1.04 -0.75 4.49 5.05 2dwyA1 SER 546 HB2 -0.02 0.01 -0.02 -0.04 3.95 3.89 2dwyA1 SER 546 HB3 -0.03 0.00 -0.01 -0.04 3.93 3.85 2dwyA1 MET 547 H -0.03 0.63 0.27 -0.55 8.47 8.79 2dwyA1 MET 547 HA -0.17 0.39 1.04 -0.75 4.52 5.03 2dwyA1 MET 547 HB2 0.06 -0.14 0.14 -0.04 2.15 2.16 2dwyA1 MET 547 HB3 0.02 -0.01 -0.05 -0.04 2.03 1.96 2dwyA1 MET 547 HG2 -0.23 0.03 -0.37 -0.04 2.63 2.02 2dwyA1 MET 547 HG3 -0.07 0.10 -0.26 -0.04 2.56 2.29 2dwyA1 MET 547 HE3 -0.15 0.01 -0.16 -0.04 2.10 1.75 2dwyA1 LEU 548 H -0.05 0.53 0.27 -0.55 8.37 8.56 2dwyA1 LEU 548 HA 0.04 0.27 1.01 -0.75 4.35 4.92 2dwyA1 LEU 548 HB2 -0.01 -0.06 -0.09 -0.04 1.64 1.44 2dwyA1 LEU 548 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.58 2dwyA1 LEU 548 HG 0.01 0.09 -0.07 -0.04 1.64 1.63 2dwyA1 LEU 548 HD13 0.01 0.03 -0.11 -0.04 0.93 0.82 2dwyA1 LEU 548 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 2dwyA1 SER 549 H 0.07 0.34 0.21 -0.55 8.46 8.53 2dwyA1 SER 549 HA 0.11 0.29 1.28 -0.75 4.49 5.42 2dwyA1 SER 549 HB2 0.03 -0.05 -0.03 -0.04 3.95 3.85 2dwyA1 SER 549 HB3 0.02 0.09 0.10 -0.04 3.93 4.09 2dwyA1 THR 550 H -0.04 0.68 0.22 -0.55 8.28 8.60 2dwyA1 THR 550 HA -0.28 0.17 0.66 -0.75 4.39 4.19 2dwyA1 THR 550 HB -0.23 -0.02 0.10 -0.04 4.32 4.13 2dwyA1 THR 550 HG23 -1.17 -0.01 0.10 -0.04 1.22 0.10 2dwyA1 ALA 551 H 0.02 -0.00 -0.04 -0.55 8.40 7.83 2dwyA1 ALA 551 HA 0.04 0.18 0.63 -0.75 4.34 4.44 2dwyA1 ALA 551 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 2dwyA1 PRO 552 HA 0.09 0.24 0.55 -0.51 4.44 4.81 2dwyA1 PRO 552 HB2 0.04 -0.02 0.06 -0.04 2.28 2.33 2dwyA1 PRO 552 HB3 0.07 0.04 0.13 -0.04 2.02 2.22 2dwyA1 PRO 552 HG2 0.04 -0.02 0.02 -0.04 2.03 2.04 2dwyA1 PRO 552 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 2dwyA1 PRO 552 HD2 0.05 0.09 0.27 -0.04 3.68 4.06 2dwyA1 PRO 552 HD3 0.06 0.17 0.25 -0.04 3.65 4.09 2dwyA1 GLN 553 H 0.02 0.10 -0.22 -0.55 8.47 7.82 2dwyA1 GLN 553 HA 0.01 0.20 0.85 -0.75 4.36 4.66 2dwyA1 GLN 553 HB2 0.00 -0.02 0.01 -0.04 2.15 2.10 2dwyA1 GLN 553 HB3 0.01 0.00 0.14 -0.04 2.02 2.13 2dwyA1 GLN 553 HG2 0.02 0.08 -0.04 -0.04 2.40 2.42 2dwyA1 GLN 553 HG3 0.02 -0.06 -0.20 -0.04 2.39 2.11 2dwyA1 GLN 553 HE21 0.02 -0.07 0.06 -0.04 6.97 6.94 2dwyA1 GLN 553 HE22 0.02 0.06 0.03 -0.04 7.69 7.76 2dwyA1 PRO 554 HA -0.04 0.22 0.38 -0.51 4.44 4.50 2dwyA1 PRO 554 HB2 -0.02 -0.01 -0.03 -0.04 2.28 2.18 2dwyA1 PRO 554 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 2dwyA1 PRO 554 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 2dwyA1 PRO 554 HG3 -0.01 -0.05 0.12 -0.04 2.03 2.05 2dwyA1 PRO 554 HD2 0.00 0.05 0.23 -0.04 3.68 3.91 2dwyA1 PRO 554 HD3 0.00 0.18 0.24 -0.04 3.65 4.03 2dwyA1 ILE 555 H -0.13 0.63 0.33 -0.55 8.25 8.53 2dwyA1 ILE 555 HA -0.15 0.24 0.88 -0.75 4.18 4.39 2dwyA1 ILE 555 HB -0.41 -0.13 0.16 -0.04 1.89 1.46 2dwyA1 ILE 555 HG12 -0.32 0.09 -0.03 -0.04 1.49 1.18 2dwyA1 ILE 555 HG13 -1.00 -0.06 -0.07 -0.04 1.21 0.04 2dwyA1 ILE 555 HG23 -1.00 0.00 -0.13 -0.04 0.93 -0.23 2dwyA1 ILE 555 HD13 -0.46 0.01 -0.14 -0.04 0.88 0.25 2dwyA1 ARG 556 H 0.01 0.65 0.32 -0.55 8.46 8.89 2dwyA1 ARG 556 HA -0.02 0.15 1.08 -0.75 4.34 4.80 2dwyA1 ARG 556 HB2 0.02 0.05 0.00 -0.04 1.90 1.93 2dwyA1 ARG 556 HB3 0.02 -0.06 0.09 -0.04 1.80 1.80 2dwyA1 ARG 556 HG2 -0.01 0.04 -0.15 -0.04 1.67 1.50 2dwyA1 ARG 556 HG3 -0.01 0.01 -0.39 -0.04 1.67 1.25 2dwyA1 ARG 556 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 2dwyA1 ARG 556 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 2dwyA1 ASN 557 H 0.03 0.11 0.16 -0.55 8.53 8.28 2dwyA1 ASN 557 HA 0.05 0.03 0.33 -0.75 4.76 4.42 2dwyA1 ASN 557 HB2 0.06 0.04 0.00 -0.04 2.88 2.94 2dwyA1 ASN 557 HB3 0.05 0.01 0.11 -0.04 2.79 2.92 2dwyA1 ASN 557 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 2dwyA1 ASN 557 HD22 0.04 0.02 -0.16 -0.04 7.74 7.59 2dwyA1 ILE 558 H 0.05 0.56 -0.04 -0.55 8.25 8.27 2dwyA1 ILE 558 HA 0.18 0.25 0.73 -0.75 4.18 4.59 2dwyA1 ILE 558 HB 0.07 -0.05 0.04 -0.04 1.89 1.91 2dwyA1 ILE 558 HG12 -0.09 -0.02 -0.14 -0.04 1.49 1.20 2dwyA1 ILE 558 HG13 -0.05 -0.02 -0.27 -0.04 1.21 0.83 2dwyA1 ILE 558 HG23 0.21 -0.02 -0.31 -0.04 0.93 0.77 2dwyA1 ILE 558 HD13 -0.09 -0.04 -0.38 -0.04 0.88 0.33 2dwyA1 VAL 559 H 0.19 0.68 0.40 -0.55 8.24 8.96 2dwyA1 VAL 559 HA 0.13 0.10 0.81 -0.75 4.13 4.42 2dwyA1 VAL 559 HB 0.11 -0.02 0.19 -0.04 2.12 2.35 2dwyA1 VAL 559 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.87 2dwyA1 VAL 559 HG23 0.07 0.03 -0.20 -0.04 0.95 0.81 2dwyA1 PHE 560 H 0.23 0.25 0.05 -0.55 8.34 8.33 2dwyA1 PHE 560 HA 0.14 0.41 1.03 -0.75 4.62 5.45 2dwyA1 PHE 560 HB2 0.10 -0.03 -0.10 -0.04 3.15 3.09 2dwyA1 PHE 560 HB3 0.09 -0.01 0.11 -0.04 3.06 3.21 2dwyA1 PHE 560 HD2 0.11 -0.01 -0.10 -0.04 7.28 7.23 2dwyA1 PHE 560 HE2 0.01 -0.03 -0.20 -0.04 7.38 7.12 2dwyA1 PHE 560 HZ 0.10 -0.03 -0.18 -0.04 7.32 7.17 2dwyA1 GLN 561 H -0.16 0.45 0.24 -0.55 8.47 8.46 2dwyA1 GLN 561 HA -0.03 0.18 0.89 -0.75 4.36 4.64 2dwyA1 GLN 561 HB2 -0.06 -0.05 0.02 -0.04 2.15 2.03 2dwyA1 GLN 561 HB3 -0.03 0.03 0.05 -0.04 2.02 2.04 2dwyA1 GLN 561 HG2 0.02 0.04 -0.05 -0.04 2.40 2.36 2dwyA1 GLN 561 HG3 0.02 -0.07 -0.19 -0.04 2.39 2.11 2dwyA1 GLN 561 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 2dwyA1 GLN 561 HE22 0.03 -0.00 -0.08 -0.04 7.69 7.60 2dwyA1 SER 562 H -0.03 0.22 0.22 -0.55 8.46 8.32 2dwyA1 SER 562 HA -0.02 0.36 1.03 -0.75 4.49 5.10 2dwyA1 SER 562 HB2 0.05 -0.04 -0.00 -0.04 3.95 3.92 2dwyA1 SER 562 HB3 0.09 0.02 -0.07 -0.04 3.93 3.93 2dwyA1 ALA 563 H 0.05 0.62 0.38 -0.55 8.40 8.91 2dwyA1 ALA 563 HA 0.02 0.09 0.81 -0.75 4.34 4.50 2dwyA1 ALA 563 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 2dwyA1 VAL 564 H 0.01 0.25 0.22 -0.55 8.24 8.18 2dwyA1 VAL 564 HA 0.02 0.23 0.84 -0.75 4.13 4.47 2dwyA1 VAL 564 HB -0.03 0.05 0.10 -0.04 2.12 2.20 2dwyA1 VAL 564 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.68 2dwyA1 VAL 564 HG23 -0.01 0.05 -0.21 -0.04 0.95 0.74 2dwyA1 PRO 565 HA 0.00 -0.00 0.40 -0.51 4.44 4.33 2dwyA1 PRO 565 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.23 2dwyA1 PRO 565 HB3 -0.00 -0.03 0.13 -0.04 2.02 2.08 2dwyA1 PRO 565 HG2 -0.00 0.09 0.14 -0.04 2.03 2.22 2dwyA1 PRO 565 HG3 0.01 0.02 0.13 -0.04 2.03 2.15 2dwyA1 PRO 565 HD2 -0.01 0.12 0.29 -0.04 3.68 4.04 2dwyA1 PRO 565 HD3 0.02 0.25 0.29 -0.04 3.65 4.17 2dwyA1 LYS 566 H 0.00 0.09 0.21 -0.55 8.42 8.16 2dwyA1 LYS 566 HA 0.00 0.17 0.41 -0.75 4.32 4.14 2dwyA1 LYS 566 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.89 2dwyA1 LYS 566 HB3 -0.00 0.02 0.09 -0.04 1.79 1.87 2dwyA1 LYS 566 HG2 0.00 -0.05 0.14 -0.04 1.46 1.51 2dwyA1 LYS 566 HG3 0.00 0.00 0.07 -0.04 1.46 1.49 2dwyA1 LYS 566 HD2 0.00 0.00 0.06 -0.04 1.69 1.71 2dwyA1 LYS 566 HD3 0.00 0.06 0.06 -0.04 1.68 1.76 2dwyA1 LYS 566 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2dwyA1 LYS 566 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2dwyA1 VAL 567 H -0.00 0.00 -0.21 -0.55 8.24 7.47 2dwyA1 VAL 567 HA -0.00 0.10 0.45 -0.75 4.13 3.92 2dwyA1 VAL 567 HB -0.01 -0.02 0.10 -0.04 2.12 2.14 2dwyA1 VAL 567 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.94 2dwyA1 VAL 567 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.83 2dwyA1 MET 568 H -0.00 0.46 -0.48 -0.55 8.47 7.90 2dwyA1 MET 568 HA 0.01 0.11 0.71 -0.75 4.52 4.59 2dwyA1 MET 568 HB2 0.01 0.10 -0.16 -0.04 2.15 2.05 2dwyA1 MET 568 HB3 0.00 -0.11 0.05 -0.04 2.03 1.93 2dwyA1 MET 568 HG2 -0.01 -0.20 -0.23 -0.04 2.63 2.14 2dwyA1 MET 568 HG3 -0.01 0.11 -0.14 -0.04 2.56 2.48 2dwyA1 MET 568 HE3 -0.03 -0.00 -0.26 -0.04 2.10 1.77 2dwyA1 LYS 569 H 0.01 0.27 0.24 -0.55 8.42 8.39 2dwyA1 LYS 569 HA 0.00 0.12 0.87 -0.75 4.32 4.56 2dwyA1 LYS 569 HB2 0.01 0.01 0.18 -0.04 1.87 2.03 2dwyA1 LYS 569 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 2dwyA1 LYS 569 HG2 0.01 0.03 -0.03 -0.04 1.46 1.42 2dwyA1 LYS 569 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 2dwyA1 LYS 569 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 2dwyA1 LYS 569 HD3 0.00 -0.01 0.10 -0.04 1.68 1.74 2dwyA1 LYS 569 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 2dwyA1 LYS 569 HE3 0.00 0.11 -0.03 -0.04 2.99 3.03 2dwyA1 VAL 570 H 0.00 0.11 0.21 -0.55 8.24 8.01 2dwyA1 VAL 570 HA -0.00 0.09 0.34 -0.75 4.13 3.80 2dwyA1 VAL 570 HB 0.01 -0.04 -0.08 -0.04 2.12 1.97 2dwyA1 VAL 570 HG13 0.01 0.04 -0.08 -0.04 0.97 0.89 2dwyA1 VAL 570 HG23 0.01 0.00 0.19 -0.04 0.95 1.11 2dwyA1 LYS 571 H 0.01 -0.01 0.07 -0.55 8.42 7.93 2dwyA1 LYS 571 HA 0.01 -0.00 0.36 -0.75 4.32 3.93 2dwyA1 LYS 571 HB2 0.00 -0.07 -0.04 -0.04 1.87 1.72 2dwyA1 LYS 571 HB3 -0.00 0.35 0.28 -0.04 1.79 2.37 2dwyA1 LYS 571 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 2dwyA1 LYS 571 HG3 -0.00 -0.03 0.10 -0.04 1.46 1.49 2dwyA1 LYS 571 HD2 0.01 0.14 -0.23 -0.04 1.69 1.57 2dwyA1 LYS 571 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 2dwyA1 LYS 571 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2dwyA1 LYS 571 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2dwyA1 LEU 572 H 0.01 -0.01 0.04 -0.55 8.37 7.86 2dwyA1 LEU 572 HA 0.02 0.14 0.62 -0.75 4.35 4.38 2dwyA1 LEU 572 HB2 0.03 -0.05 0.06 -0.04 1.64 1.63 2dwyA1 LEU 572 HB3 0.04 0.12 0.05 -0.04 1.64 1.81 2dwyA1 LEU 572 HG 0.02 -0.15 -0.04 -0.04 1.64 1.42 2dwyA1 LEU 572 HD13 0.02 0.05 0.10 -0.04 0.93 1.06 2dwyA1 LEU 572 HD23 0.04 0.02 -0.08 -0.04 0.89 0.83 2dwyA1 GLN 573 H 0.02 0.39 0.33 -0.55 8.47 8.66 2dwyA1 GLN 573 HA 0.02 0.14 0.84 -0.75 4.36 4.60 2dwyA1 GLN 573 HB2 0.01 -0.03 0.13 -0.04 2.15 2.22 2dwyA1 GLN 573 HB3 0.01 0.01 0.16 -0.04 2.02 2.16 2dwyA1 GLN 573 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 2dwyA1 GLN 573 HG3 0.01 0.06 -0.22 -0.04 2.39 2.19 2dwyA1 GLN 573 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 2dwyA1 GLN 573 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 2dwyA1 PRO 574 HA 0.04 0.09 0.53 -0.51 4.44 4.60 2dwyA1 PRO 574 HB2 0.02 0.05 -0.00 -0.04 2.28 2.31 2dwyA1 PRO 574 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 2dwyA1 PRO 574 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 2dwyA1 PRO 574 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2dwyA1 PRO 574 HD2 0.01 0.08 0.21 -0.04 3.68 3.95 2dwyA1 PRO 574 HD3 0.02 0.13 0.24 -0.04 3.65 3.99 2dwyA1 PRO 575 HA 0.03 0.16 0.72 -0.51 4.44 4.84 2dwyA1 PRO 575 HB2 0.05 0.00 0.12 -0.04 2.28 2.42 2dwyA1 PRO 575 HB3 0.08 0.00 0.15 -0.04 2.02 2.21 2dwyA1 PRO 575 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 2dwyA1 PRO 575 HG3 0.09 0.04 0.14 -0.04 2.03 2.25 2dwyA1 PRO 575 HD2 0.05 0.03 0.26 -0.04 3.68 3.98 2dwyA1 PRO 575 HD3 0.08 0.17 0.27 -0.04 3.65 4.12 2dwyA1 SER 576 H 0.02 0.62 0.43 -0.55 8.46 8.99 2dwyA1 SER 576 HA 0.01 0.07 0.48 -0.75 4.49 4.29 2dwyA1 SER 576 HB2 0.00 0.01 0.21 -0.04 3.95 4.13 2dwyA1 SER 576 HB3 0.00 0.03 0.29 -0.04 3.93 4.21 2dwyA1 GLY 577 H 0.03 0.16 -0.25 -0.55 8.43 7.83 2dwyA1 GLY 577 HA2 0.02 0.12 0.45 -0.51 4.01 4.09 2dwyA1 GLY 577 HA3 0.02 -0.00 0.38 -0.51 4.01 3.90 2dwyA1 THR 578 H 0.02 0.00 0.24 -0.55 8.28 7.99 2dwyA1 THR 578 HA 0.05 0.27 0.77 -0.75 4.39 4.72 2dwyA1 THR 578 HB 0.03 -0.03 -0.01 -0.04 4.32 4.27 2dwyA1 THR 578 HG23 0.03 -0.03 -0.03 -0.04 1.22 1.15 2dwyA1 GLU 579 H 0.01 0.10 0.23 -0.55 8.60 8.39 2dwyA1 GLU 579 HA -0.04 0.24 0.85 -0.75 4.29 4.59 2dwyA1 GLU 579 HB2 -0.02 0.13 0.13 -0.04 2.09 2.29 2dwyA1 GLU 579 HB3 -0.00 -0.11 -0.01 -0.04 1.99 1.83 2dwyA1 GLU 579 HG2 0.00 -0.15 0.10 -0.04 2.34 2.25 2dwyA1 GLU 579 HG3 -0.01 0.05 -0.12 -0.04 2.34 2.23 2dwyA1 LEU 580 H -0.09 0.77 0.36 -0.55 8.37 8.86 2dwyA1 LEU 580 HA -0.02 0.17 0.82 -0.75 4.35 4.57 2dwyA1 LEU 580 HB2 -0.16 -0.08 0.10 -0.04 1.64 1.46 2dwyA1 LEU 580 HB3 -0.02 0.12 0.04 -0.04 1.64 1.73 2dwyA1 LEU 580 HG -0.03 -0.10 -0.57 -0.04 1.64 0.90 2dwyA1 LEU 580 HD13 0.06 -0.02 -0.24 -0.04 0.93 0.68 2dwyA1 LEU 580 HD23 0.02 0.04 -0.18 -0.04 0.89 0.74 2dwyA1 PRO 581 HA -0.01 0.00 0.55 -0.51 4.44 4.47 2dwyA1 PRO 581 HB2 0.00 0.15 -0.04 -0.04 2.28 2.36 2dwyA1 PRO 581 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 2dwyA1 PRO 581 HG2 0.01 0.07 0.06 -0.04 2.03 2.12 2dwyA1 PRO 581 HG3 -0.00 0.00 0.01 -0.04 2.03 2.00 2dwyA1 PRO 581 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 2dwyA1 PRO 581 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 2dwyA1 ALA 582 H -0.00 0.03 0.04 -0.55 8.40 7.91 2dwyA1 ALA 582 HA 0.04 0.17 0.09 -0.75 4.34 3.88 2dwyA1 ALA 582 HB3 0.01 0.01 -0.11 -0.04 1.41 1.28 2dwyA1 PHE 583 H 0.18 0.64 0.08 -0.55 8.34 8.69 2dwyA1 PHE 583 HA -0.01 0.03 0.41 -0.75 4.62 4.30 2dwyA1 PHE 583 HB2 0.00 0.04 -0.04 -0.04 3.15 3.11 2dwyA1 PHE 583 HB3 0.00 0.12 -0.25 -0.04 3.06 2.89 2dwyA1 PHE 583 HD2 0.00 0.01 -0.11 -0.04 7.28 7.15 2dwyA1 PHE 583 HE2 0.00 -0.03 -0.07 -0.04 7.38 7.24 2dwyA1 PHE 583 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.18 2dwyA1 ASN 584 H -0.68 0.30 0.11 -0.55 8.53 7.71 2dwyA1 ASN 584 HA -0.33 0.16 0.64 -0.75 4.76 4.48 2dwyA1 ASN 584 HB2 -0.15 0.07 0.01 -0.04 2.88 2.77 2dwyA1 ASN 584 HB3 -0.20 0.08 -0.06 -0.04 2.79 2.57 2dwyA1 ASN 584 HD21 -0.13 -0.02 -0.04 -0.04 7.03 6.80 2dwyA1 ASN 584 HD22 -0.14 0.09 -0.02 -0.04 7.74 7.62 2dwyA1 PRO 585 HA -0.26 0.15 0.42 -0.51 4.44 4.24 2dwyA1 PRO 585 HB2 -0.06 -0.00 -0.04 -0.04 2.28 2.13 2dwyA1 PRO 585 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 2dwyA1 PRO 585 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 2dwyA1 PRO 585 HG3 0.07 0.07 0.04 -0.04 2.03 2.17 2dwyA1 PRO 585 HD2 -0.14 0.06 0.19 -0.04 3.68 3.75 2dwyA1 PRO 585 HD3 -0.16 0.22 0.13 -0.04 3.65 3.79 2dwyA1 ILE 586 H -0.18 0.02 -0.25 -0.55 8.25 7.30 2dwyA1 ILE 586 HA -0.10 0.08 0.55 -0.75 4.18 3.96 2dwyA1 ILE 586 HB -0.12 -0.04 0.04 -0.04 1.89 1.72 2dwyA1 ILE 586 HG12 -0.08 -0.03 0.02 -0.04 1.49 1.36 2dwyA1 ILE 586 HG13 -0.06 -0.01 0.01 -0.04 1.21 1.10 2dwyA1 ILE 586 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 2dwyA1 ILE 586 HD13 -0.05 0.00 -0.05 -0.04 0.88 0.74 2dwyA1 VAL 587 H -0.25 0.23 -0.25 -0.55 8.24 7.43 2dwyA1 VAL 587 HA -0.33 0.14 0.44 -0.75 4.13 3.63 2dwyA1 VAL 587 HB -0.17 -0.06 0.10 -0.04 2.12 1.95 2dwyA1 VAL 587 HG13 -0.14 -0.03 -0.09 -0.04 0.97 0.67 2dwyA1 VAL 587 HG23 -0.17 0.01 -0.11 -0.04 0.95 0.64 2dwyA1 HIS 588 H -0.34 0.04 0.12 -0.55 8.41 7.68 2dwyA1 HIS 588 HA 0.02 0.16 0.56 -0.75 4.63 4.61 2dwyA1 HIS 588 HB2 -0.00 -0.07 0.08 -0.04 3.26 3.23 2dwyA1 HIS 588 HB3 0.01 0.11 0.03 -0.04 3.20 3.30 2dwyA1 HIS 588 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.93 2dwyA1 HIS 588 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.70 2dwyA1 PRO 589 HA 0.19 0.05 0.59 -0.51 4.44 4.76 2dwyA1 PRO 589 HB2 0.12 0.06 0.03 -0.04 2.28 2.45 2dwyA1 PRO 589 HB3 0.34 0.04 0.15 -0.04 2.02 2.51 2dwyA1 PRO 589 HG2 0.11 -0.02 0.09 -0.04 2.03 2.17 2dwyA1 PRO 589 HG3 0.17 0.01 0.08 -0.04 2.03 2.25 2dwyA1 PRO 589 HD2 0.18 0.01 0.26 -0.04 3.68 4.09 2dwyA1 PRO 589 HD3 0.22 0.27 0.25 -0.04 3.65 4.34 2dwyA1 SER 590 H 0.08 0.12 0.22 -0.55 8.46 8.34 2dwyA1 SER 590 HA 0.05 0.12 0.71 -0.75 4.49 4.61 2dwyA1 SER 590 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 2dwyA1 SER 590 HB3 0.03 0.00 0.13 -0.04 3.93 4.05 2dwyA1 ALA 591 H 0.02 0.21 0.20 -0.55 8.40 8.28 2dwyA1 ALA 591 HA 0.03 0.29 0.93 -0.75 4.34 4.83 2dwyA1 ALA 591 HB3 -0.00 0.00 -0.09 -0.04 1.41 1.29 2dwyA1 ILE 592 H 0.02 0.59 0.30 -0.55 8.25 8.62 2dwyA1 ILE 592 HA 0.01 0.09 0.89 -0.75 4.18 4.42 2dwyA1 ILE 592 HB 0.02 -0.04 0.07 -0.04 1.89 1.91 2dwyA1 ILE 592 HG12 0.04 0.02 -0.14 -0.04 1.49 1.37 2dwyA1 ILE 592 HG13 0.05 0.02 -0.24 -0.04 1.21 1.00 2dwyA1 ILE 592 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 2dwyA1 ILE 592 HD13 0.02 0.01 -0.24 -0.04 0.88 0.63 2dwyA1 THR 593 H -0.00 0.12 0.25 -0.55 8.28 8.10 2dwyA1 THR 593 HA -0.02 0.45 1.07 -0.75 4.39 5.13 2dwyA1 THR 593 HB -0.02 -0.05 0.11 -0.04 4.32 4.32 2dwyA1 THR 593 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.07 2dwyA1 GLN 594 H -0.01 0.56 0.32 -0.55 8.47 8.78 2dwyA1 GLN 594 HA 0.01 0.11 0.45 -0.75 4.36 4.18 2dwyA1 GLN 594 HB2 0.05 -0.01 -0.03 -0.04 2.15 2.11 2dwyA1 GLN 594 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 2dwyA1 GLN 594 HG2 0.05 -0.01 -0.21 -0.04 2.40 2.19 2dwyA1 GLN 594 HG3 0.05 0.11 -0.12 -0.04 2.39 2.39 2dwyA1 GLN 594 HE21 0.13 -0.03 0.07 -0.04 6.97 7.10 2dwyA1 GLN 594 HE22 0.08 0.42 0.12 -0.04 7.69 8.27 2dwyA1 VAL 595 H 0.00 0.23 0.10 -0.55 8.24 8.03 2dwyA1 VAL 595 HA -0.03 0.28 1.03 -0.75 4.13 4.65 2dwyA1 VAL 595 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 2dwyA1 VAL 595 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.72 2dwyA1 VAL 595 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 2dwyA1 LEU 596 H -0.05 0.73 0.39 -0.55 8.37 8.89 2dwyA1 LEU 596 HA -0.01 0.24 0.92 -0.75 4.35 4.75 2dwyA1 LEU 596 HB2 -0.07 -0.07 0.02 -0.04 1.64 1.49 2dwyA1 LEU 596 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.60 2dwyA1 LEU 596 HG -0.10 0.10 -0.04 -0.04 1.64 1.56 2dwyA1 LEU 596 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.66 2dwyA1 LEU 596 HD23 0.05 -0.01 -0.38 -0.04 0.89 0.51 2dwyA1 LEU 597 H -0.02 0.53 0.21 -0.55 8.37 8.55 2dwyA1 LEU 597 HA -0.05 0.22 1.01 -0.75 4.35 4.78 2dwyA1 LEU 597 HB2 -0.01 -0.01 0.19 -0.04 1.64 1.77 2dwyA1 LEU 597 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.51 2dwyA1 LEU 597 HG -0.02 0.03 -0.19 -0.04 1.64 1.43 2dwyA1 LEU 597 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2dwyA1 LEU 597 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 2dwyA1 LEU 598 H -0.07 0.73 0.22 -0.55 8.37 8.70 2dwyA1 LEU 598 HA -0.01 0.28 0.69 -0.75 4.35 4.56 2dwyA1 LEU 598 HB2 -0.06 -0.00 -0.06 -0.04 1.64 1.48 2dwyA1 LEU 598 HB3 -0.08 -0.06 0.18 -0.04 1.64 1.64 2dwyA1 LEU 598 HG 0.06 -0.04 -0.25 -0.04 1.64 1.37 2dwyA1 LEU 598 HD13 -0.05 0.03 -0.17 -0.04 0.93 0.70 2dwyA1 LEU 598 HD23 -0.24 -0.02 -0.12 -0.04 0.89 0.47 2dwyA1 ALA 599 H 0.02 0.62 0.24 -0.55 8.40 8.74 2dwyA1 ALA 599 HA 0.09 0.13 0.78 -0.75 4.34 4.59 2dwyA1 ALA 599 HB3 0.03 -0.03 0.14 -0.04 1.41 1.51 2dwyA1 ASN 600 H 0.17 0.58 0.19 -0.55 8.53 8.92 2dwyA1 ASN 600 HA 0.03 0.15 0.93 -0.75 4.76 5.11 2dwyA1 ASN 600 HB2 0.09 0.02 -0.25 -0.04 2.88 2.70 2dwyA1 ASN 600 HB3 0.18 0.09 0.09 -0.04 2.79 3.11 2dwyA1 ASN 600 HD21 -0.12 0.26 -0.04 -0.04 7.03 7.08 2dwyA1 ASN 600 HD22 -0.14 0.04 -0.01 -0.04 7.74 7.59 2dwyA1 PRO 601 HA -0.00 0.13 0.54 -0.51 4.44 4.60 2dwyA1 PRO 601 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.27 2dwyA1 PRO 601 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 2dwyA1 PRO 601 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2dwyA1 PRO 601 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 2dwyA1 PRO 601 HD2 0.01 0.26 0.21 -0.04 3.68 4.12 2dwyA1 PRO 601 HD3 0.03 0.07 -0.22 -0.04 3.65 3.48 2dwyA1 GLN 602 H -0.02 0.19 -0.07 -0.55 8.47 8.03 2dwyA1 GLN 602 HA -0.03 0.11 0.55 -0.75 4.36 4.24 2dwyA1 GLN 602 HB2 -0.03 -0.02 -0.01 -0.04 2.15 2.05 2dwyA1 GLN 602 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 2dwyA1 GLN 602 HG2 -0.01 0.03 0.09 -0.04 2.40 2.46 2dwyA1 GLN 602 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.39 2dwyA1 GLN 602 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2dwyA1 GLN 602 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 2dwyA1 LYS 603 H -0.07 0.14 -0.55 -0.55 8.42 7.39 2dwyA1 LYS 603 HA -0.20 0.13 0.26 -0.75 4.32 3.76 2dwyA1 LYS 603 HB2 -0.12 0.07 -0.30 -0.04 1.87 1.49 2dwyA1 LYS 603 HB3 -0.21 -0.09 0.11 -0.04 1.79 1.56 2dwyA1 LYS 603 HG2 -0.23 0.17 0.07 -0.04 1.46 1.43 2dwyA1 LYS 603 HG3 -0.11 0.15 -0.17 -0.04 1.46 1.29 2dwyA1 LYS 603 HD2 -0.12 -0.06 -0.05 -0.04 1.69 1.42 2dwyA1 LYS 603 HD3 -0.24 -0.10 -0.10 -0.04 1.68 1.20 2dwyA1 LYS 603 HE2 -0.17 0.08 0.09 -0.04 2.99 2.95 2dwyA1 LYS 603 HE3 -0.07 -0.08 -0.00 -0.04 2.99 2.79 2dwyA1 GLU 604 H -0.07 -0.05 -0.27 -0.55 8.60 7.66 2dwyA1 GLU 604 HA -0.06 0.13 0.63 -0.75 4.29 4.23 2dwyA1 GLU 604 HB2 -0.04 -0.02 -0.08 -0.04 2.09 1.92 2dwyA1 GLU 604 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.95 2dwyA1 GLU 604 HG2 -0.04 0.05 -0.06 -0.04 2.34 2.25 2dwyA1 GLU 604 HG3 -0.04 0.00 -0.27 -0.04 2.34 1.99 2dwyA1 LYS 605 H -0.03 0.06 0.11 -0.55 8.42 8.00 2dwyA1 LYS 605 HA -0.03 0.08 0.37 -0.75 4.32 3.99 2dwyA1 LYS 605 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 2dwyA1 LYS 605 HB3 0.03 0.09 0.01 -0.04 1.79 1.87 2dwyA1 LYS 605 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 2dwyA1 LYS 605 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 2dwyA1 LYS 605 HD2 -0.02 0.03 0.07 -0.04 1.69 1.72 2dwyA1 LYS 605 HD3 -0.01 -0.07 0.12 -0.04 1.68 1.67 2dwyA1 LYS 605 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2dwyA1 LYS 605 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 2dwyA1 VAL 606 H 0.03 0.17 0.13 -0.55 8.24 8.03 2dwyA1 VAL 606 HA -0.07 0.08 0.60 -0.75 4.13 3.99 2dwyA1 VAL 606 HB -0.09 -0.02 0.07 -0.04 2.12 2.03 2dwyA1 VAL 606 HG13 -0.91 -0.01 -0.25 -0.04 0.97 -0.25 2dwyA1 VAL 606 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 2dwyA1 ARG 607 H -0.01 0.25 0.19 -0.55 8.46 8.34 2dwyA1 ARG 607 HA 0.23 0.25 0.85 -0.75 4.34 4.92 2dwyA1 ARG 607 HB2 0.08 0.01 -0.10 -0.04 1.90 1.85 2dwyA1 ARG 607 HB3 0.06 -0.05 0.12 -0.04 1.80 1.88 2dwyA1 ARG 607 HG2 0.13 0.07 -0.08 -0.04 1.67 1.76 2dwyA1 ARG 607 HG3 0.09 -0.02 -0.05 -0.04 1.67 1.65 2dwyA1 ARG 607 HD2 0.06 -0.02 -0.10 -0.04 3.22 3.12 2dwyA1 ARG 607 HD3 0.05 -0.03 -0.06 -0.04 3.22 3.14 2dwyA1 LEU 608 H 0.41 0.65 0.28 -0.55 8.37 9.17 2dwyA1 LEU 608 HA 0.14 0.29 1.13 -0.75 4.35 5.16 2dwyA1 LEU 608 HB2 0.40 -0.01 -0.07 -0.04 1.64 1.92 2dwyA1 LEU 608 HB3 0.62 -0.09 0.10 -0.04 1.64 2.23 2dwyA1 LEU 608 HG 0.21 0.13 -0.01 -0.04 1.64 1.92 2dwyA1 LEU 608 HD13 0.28 -0.01 -0.14 -0.04 0.93 1.02 2dwyA1 LEU 608 HD23 0.45 -0.03 -0.41 -0.04 0.89 0.86 2dwyA1 ARG 609 H 0.10 0.75 0.36 -0.55 8.46 9.12 2dwyA1 ARG 609 HA 0.07 0.28 1.06 -0.75 4.34 5.00 2dwyA1 ARG 609 HB2 0.02 -0.03 0.01 -0.04 1.90 1.86 2dwyA1 ARG 609 HB3 0.03 -0.04 0.14 -0.04 1.80 1.88 2dwyA1 ARG 609 HG2 -0.02 -0.06 -0.08 -0.04 1.67 1.46 2dwyA1 ARG 609 HG3 -0.05 0.00 -0.33 -0.04 1.67 1.25 2dwyA1 ARG 609 HD2 -0.08 -0.06 -0.07 -0.04 3.22 2.97 2dwyA1 ARG 609 HD3 -0.14 0.19 0.10 -0.04 3.22 3.32 2dwyA1 TYR 610 H -0.13 0.52 0.36 -0.55 8.29 8.49 2dwyA1 TYR 610 HA -0.17 0.35 1.16 -0.75 4.56 5.15 2dwyA1 TYR 610 HB2 -0.59 0.08 0.03 -0.04 3.06 2.53 2dwyA1 TYR 610 HB3 0.06 -0.05 -0.14 -0.04 2.98 2.81 2dwyA1 TYR 610 HD2 0.07 0.04 -0.33 -0.04 7.15 6.89 2dwyA1 TYR 610 HE2 0.11 -0.00 -0.29 -0.04 6.85 6.63 2dwyA1 LYS 611 H -0.18 0.61 0.32 -0.55 8.42 8.61 2dwyA1 LYS 611 HA -0.11 0.18 0.98 -0.75 4.32 4.61 2dwyA1 LYS 611 HB2 -0.07 0.01 0.02 -0.04 1.87 1.79 2dwyA1 LYS 611 HB3 -0.06 -0.08 0.12 -0.04 1.79 1.73 2dwyA1 LYS 611 HG2 0.02 -0.04 -0.26 -0.04 1.46 1.14 2dwyA1 LYS 611 HG3 0.01 0.11 -0.06 -0.04 1.46 1.48 2dwyA1 LYS 611 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2dwyA1 LYS 611 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.53 2dwyA1 LYS 611 HE2 0.02 0.01 -0.10 -0.04 2.99 2.87 2dwyA1 LYS 611 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 2dwyA1 LEU 612 H 0.12 0.82 0.36 -0.55 8.37 9.12 2dwyA1 LEU 612 HA 0.29 0.35 1.10 -0.75 4.35 5.35 2dwyA1 LEU 612 HB2 0.50 -0.05 -0.10 -0.04 1.64 1.95 2dwyA1 LEU 612 HB3 0.26 -0.09 0.01 -0.04 1.64 1.79 2dwyA1 LEU 612 HG 0.29 -0.02 -0.11 -0.04 1.64 1.76 2dwyA1 LEU 612 HD13 -0.21 -0.02 -0.20 -0.04 0.93 0.46 2dwyA1 LEU 612 HD23 0.38 0.04 -0.12 -0.04 0.89 1.15 2dwyA1 THR 613 H 0.23 0.58 0.39 -0.55 8.28 8.93 2dwyA1 THR 613 HA 0.04 0.38 1.09 -0.75 4.39 5.15 2dwyA1 THR 613 HB 0.09 -0.04 0.14 -0.04 4.32 4.47 2dwyA1 THR 613 HG23 0.04 0.02 -0.06 -0.04 1.22 1.18 2dwyA1 PHE 614 H -0.13 0.55 0.40 -0.55 8.34 8.60 2dwyA1 PHE 614 HA 0.04 0.33 0.41 -0.75 4.62 4.65 2dwyA1 PHE 614 HB2 -0.09 0.03 0.05 -0.04 3.15 3.10 2dwyA1 PHE 614 HB3 0.04 0.08 -0.11 -0.04 3.06 3.02 2dwyA1 PHE 614 HD2 -0.00 0.04 -0.44 -0.04 7.28 6.83 2dwyA1 PHE 614 HE2 -0.40 -0.01 -0.20 -0.04 7.38 6.73 2dwyA1 PHE 614 HZ -0.22 -0.02 -0.15 -0.04 7.32 6.89 2dwyA1 THR 615 H 0.22 0.61 0.29 -0.55 8.28 8.85 2dwyA1 THR 615 HA 0.12 0.24 1.14 -0.75 4.39 5.13 2dwyA1 THR 615 HB 0.07 -0.09 0.05 -0.04 4.32 4.31 2dwyA1 THR 615 HG23 0.04 0.01 -0.19 -0.04 1.22 1.05 2dwyA1 MET 616 H 0.22 0.65 0.24 -0.55 8.47 9.03 2dwyA1 MET 616 HA 0.07 0.24 0.76 -0.75 4.52 4.84 2dwyA1 MET 616 HB2 0.13 0.03 -0.20 -0.04 2.15 2.06 2dwyA1 MET 616 HB3 0.18 -0.07 -0.05 -0.04 2.03 2.06 2dwyA1 MET 616 HG2 0.01 -0.07 -0.18 -0.04 2.63 2.34 2dwyA1 MET 616 HG3 -0.04 0.22 -0.13 -0.04 2.56 2.57 2dwyA1 MET 616 HE3 -0.45 -0.02 -0.10 -0.04 2.10 1.48 2dwyA1 GLY 617 H 0.04 0.20 0.14 -0.55 8.43 8.26 2dwyA1 GLY 617 HA2 0.03 0.05 0.36 -0.51 4.01 3.94 2dwyA1 GLY 617 HA3 0.05 0.01 0.61 -0.51 4.01 4.17 2dwyA1 ASP 618 H 0.03 0.12 0.17 -0.55 8.40 8.18 2dwyA1 ASP 618 HA 0.01 0.20 0.71 -0.75 4.63 4.79 2dwyA1 ASP 618 HB2 -0.00 0.01 0.19 -0.04 2.71 2.87 2dwyA1 ASP 618 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 2dwyA1 GLN 619 H 0.04 0.41 -0.38 -0.55 8.47 7.99 2dwyA1 GLN 619 HA -0.10 0.15 0.94 -0.75 4.36 4.60 2dwyA1 GLN 619 HB2 -0.10 0.04 0.02 -0.04 2.15 2.07 2dwyA1 GLN 619 HB3 -0.49 0.06 -0.03 -0.04 2.02 1.52 2dwyA1 GLN 619 HG2 -0.10 0.14 -0.11 -0.04 2.40 2.29 2dwyA1 GLN 619 HG3 -0.05 -0.12 -0.25 -0.04 2.39 1.93 2dwyA1 GLN 619 HE21 -0.12 -0.02 0.01 -0.04 6.97 6.80 2dwyA1 GLN 619 HE22 -0.13 0.03 0.03 -0.04 7.69 7.58 2dwyA1 THR 620 H -0.17 0.18 0.18 -0.55 8.28 7.92 2dwyA1 THR 620 HA -0.06 0.25 1.01 -0.75 4.39 4.84 2dwyA1 THR 620 HB -0.10 -0.04 0.13 -0.04 4.32 4.27 2dwyA1 THR 620 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.01 2dwyA1 TYR 621 H -0.21 0.90 0.37 -0.55 8.29 8.80 2dwyA1 TYR 621 HA -0.19 0.10 0.82 -0.75 4.56 4.54 2dwyA1 TYR 621 HB2 -1.71 -0.01 0.04 -0.04 3.06 1.34 2dwyA1 TYR 621 HB3 -0.35 0.01 -0.07 -0.04 2.98 2.53 2dwyA1 TYR 621 HD2 -0.18 0.06 -0.10 -0.04 7.15 6.88 2dwyA1 TYR 621 HE2 0.05 0.08 -0.05 -0.04 6.85 6.88 2dwyA1 ASN 622 H -0.02 0.23 0.23 -0.55 8.53 8.43 2dwyA1 ASN 622 HA 0.01 0.36 1.12 -0.75 4.76 5.50 2dwyA1 ASN 622 HB2 -0.01 -0.04 0.08 -0.04 2.88 2.86 2dwyA1 ASN 622 HB3 0.00 0.02 0.09 -0.04 2.79 2.86 2dwyA1 ASN 622 HD21 -0.02 -0.03 -0.10 -0.04 7.03 6.84 2dwyA1 ASN 622 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 2dwyA1 GLU 623 H 0.08 0.81 0.42 -0.55 8.60 9.37 2dwyA1 GLU 623 HA 0.05 0.06 0.42 -0.75 4.29 4.06 2dwyA1 GLU 623 HB2 0.14 0.01 0.20 -0.04 2.09 2.39 2dwyA1 GLU 623 HB3 0.19 0.00 -0.22 -0.04 1.99 1.92 2dwyA1 GLU 623 HG2 0.32 -0.04 -0.11 -0.04 2.34 2.46 2dwyA1 GLU 623 HG3 0.24 0.01 -0.34 -0.04 2.34 2.21 2dwyA1 MET 624 H -0.04 0.28 0.23 -0.55 8.47 8.40 2dwyA1 MET 624 HA -0.41 0.20 0.72 -0.75 4.52 4.28 2dwyA1 MET 624 HB2 -0.10 -0.06 0.08 -0.04 2.15 2.03 2dwyA1 MET 624 HB3 -0.19 0.11 0.18 -0.04 2.03 2.10 2dwyA1 MET 624 HG2 -0.08 0.08 0.11 -0.04 2.63 2.70 2dwyA1 MET 624 HG3 -0.05 -0.12 -0.38 -0.04 2.56 1.97 2dwyA1 MET 624 HE3 -0.07 0.03 -0.05 -0.04 2.10 1.96 2dwyA1 GLY 625 H -1.06 0.44 0.28 -0.55 8.43 7.55 2dwyA1 GLY 625 HA2 -0.12 0.08 0.41 -0.51 4.01 3.87 2dwyA1 GLY 625 HA3 -0.11 0.06 0.45 -0.51 4.01 3.90 2dwyA1 ASP 626 H 0.08 0.20 0.20 -0.55 8.40 8.33 2dwyA1 ASP 626 HA 0.15 0.37 1.04 -0.75 4.63 5.44 2dwyA1 ASP 626 HB2 0.07 -0.04 0.12 -0.04 2.71 2.82 2dwyA1 ASP 626 HB3 0.11 0.03 -0.10 -0.04 2.70 2.69 2dwyA1 VAL 627 H 0.30 0.67 0.34 -0.55 8.24 9.01 2dwyA1 VAL 627 HA 0.10 0.13 0.89 -0.75 4.13 4.50 2dwyA1 VAL 627 HB 0.41 -0.02 0.15 -0.04 2.12 2.61 2dwyA1 VAL 627 HG13 -0.13 -0.01 -0.13 -0.04 0.97 0.66 2dwyA1 VAL 627 HG23 0.03 0.03 -0.09 -0.04 0.95 0.88 2dwyA1 ASP 628 H 0.08 0.16 0.10 -0.55 8.40 8.20 2dwyA1 ASP 628 HA 0.32 0.32 1.00 -0.75 4.63 5.51 2dwyA1 ASP 628 HB2 0.12 0.03 0.17 -0.04 2.71 3.00 2dwyA1 ASP 628 HB3 0.12 -0.02 -0.09 -0.04 2.70 2.67 2dwyA1 GLN 629 H -0.06 0.05 -0.05 -0.55 8.47 7.86 2dwyA1 GLN 629 HA 0.04 0.24 0.74 -0.75 4.36 4.62 2dwyA1 GLN 629 HB2 -0.04 -0.04 0.15 -0.04 2.15 2.17 2dwyA1 GLN 629 HB3 0.01 0.07 0.16 -0.04 2.02 2.22 2dwyA1 GLN 629 HG2 0.02 0.06 -0.03 -0.04 2.40 2.41 2dwyA1 GLN 629 HG3 0.01 -0.13 -0.06 -0.04 2.39 2.17 2dwyA1 GLN 629 HE21 -0.01 0.00 0.03 -0.04 6.97 6.95 2dwyA1 GLN 629 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 2dwyA1 PHE 630 H 0.26 0.26 -0.38 -0.55 8.34 7.93 2dwyA1 PHE 630 HA -0.38 0.13 0.66 -0.75 4.62 4.27 2dwyA1 PHE 630 HB2 0.11 -0.01 0.01 -0.04 3.15 3.21 2dwyA1 PHE 630 HB3 0.13 0.08 -0.03 -0.04 3.06 3.20 2dwyA1 PHE 630 HD2 0.02 0.12 -0.17 -0.04 7.28 7.21 2dwyA1 PHE 630 HE2 0.21 0.04 -0.17 -0.04 7.38 7.42 2dwyA1 PHE 630 HZ 0.36 -0.03 -0.15 -0.04 7.32 7.46 2dwyA1 PRO 631 HA 0.08 0.09 0.37 -0.51 4.44 4.46 2dwyA1 PRO 631 HB2 0.51 0.03 -0.19 -0.04 2.28 2.59 2dwyA1 PRO 631 HB3 0.11 0.02 0.02 -0.04 2.02 2.13 2dwyA1 PRO 631 HG2 -0.31 0.02 -0.06 -0.04 2.03 1.64 2dwyA1 PRO 631 HG3 -0.28 0.06 0.00 -0.04 2.03 1.77 2dwyA1 PRO 631 HD2 -0.42 0.05 0.08 -0.04 3.68 3.36 2dwyA1 PRO 631 HD3 -1.61 0.17 0.16 -0.04 3.65 2.33 2dwyA1 PRO 632 HA -0.11 0.17 0.50 -0.51 4.44 4.48 2dwyA1 PRO 632 HB2 -0.05 -0.15 0.07 -0.04 2.28 2.11 2dwyA1 PRO 632 HB3 -0.06 0.06 0.12 -0.04 2.02 2.10 2dwyA1 PRO 632 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2dwyA1 PRO 632 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 2dwyA1 PRO 632 HD2 0.08 0.05 0.16 -0.04 3.68 3.93 2dwyA1 PRO 632 HD3 0.06 0.18 0.18 -0.04 3.65 4.03 2dwyA1 PRO 633 HA -2.43 0.09 0.36 -0.51 4.44 1.95 2dwyA1 PRO 633 HB2 -0.43 0.01 0.00 -0.04 2.28 1.82 2dwyA1 PRO 633 HB3 -0.75 0.06 0.08 -0.04 2.02 1.37 2dwyA1 PRO 633 HG2 -0.32 0.19 -0.13 -0.04 2.03 1.73 2dwyA1 PRO 633 HG3 -0.63 0.07 -0.00 -0.04 2.03 1.43 2dwyA1 PRO 633 HD2 -0.26 0.04 0.17 -0.04 3.68 3.60 2dwyA1 PRO 633 HD3 -0.30 0.21 0.18 -0.04 3.65 3.70 2dwyA1 GLU 634 H -0.23 0.06 -0.44 -0.55 8.60 7.44 2dwyA1 GLU 634 HA -0.11 0.11 0.48 -0.75 4.29 4.02 2dwyA1 GLU 634 HB2 -0.09 -0.01 0.05 -0.04 2.09 2.00 2dwyA1 GLU 634 HB3 -0.04 0.02 -0.06 -0.04 1.99 1.87 2dwyA1 GLU 634 HG2 -0.02 0.00 0.02 -0.04 2.34 2.29 2dwyA1 GLU 634 HG3 -0.05 0.02 0.05 -0.04 2.34 2.31 2dwyA1 THR 635 H 0.01 0.58 -0.21 -0.55 8.28 8.12 2dwyA1 THR 635 HA 0.10 0.05 0.46 -0.75 4.39 4.25 2dwyA1 THR 635 HB 0.25 0.10 -0.12 -0.04 4.32 4.51 2dwyA1 THR 635 HG23 0.10 -0.02 -0.04 -0.04 1.22 1.23 2dwyA1 TRP 636 H 0.37 0.37 -0.48 -0.55 7.97 7.69 2dwyA1 TRP 636 HA 0.00 0.01 0.21 -0.75 4.62 4.09 2dwyA1 TRP 636 HB2 -0.01 0.31 0.04 -0.04 3.23 3.53 2dwyA1 TRP 636 HB3 -0.00 -0.10 -0.26 -0.04 3.23 2.83 2dwyA1 TRP 636 HD1 -0.01 -0.26 -0.69 -0.04 7.22 6.22 2dwyA1 TRP 636 HE1 -0.04 0.03 -0.17 -0.04 10.20 9.97 2dwyA1 TRP 636 HE3 -0.03 -0.15 -0.32 -0.04 7.59 7.05 2dwyA1 TRP 636 HZ2 -0.09 -0.04 -0.10 -0.04 7.44 7.17 2dwyA1 TRP 636 HZ3 -0.09 -0.13 -0.45 -0.04 7.13 6.43 2dwyA1 TRP 636 HH2 -0.05 -0.01 -0.14 -0.04 7.19 6.94 2dwyA1 GLY 637 H 0.20 0.18 -0.46 -0.55 8.43 7.79 2dwyA1 GLY 637 HA2 0.11 0.13 0.41 -0.51 4.01 4.14 2dwyA1 GLY 637 HA3 0.10 -0.00 0.23 -0.51 4.01 3.83 2dwyA1 SER 638 H 0.11 0.23 -0.15 -0.55 8.46 8.10 2dwyA1 SER 638 HA 0.05 0.20 0.84 -0.75 4.49 4.82 2dwyA1 SER 638 HB2 0.04 -0.01 0.13 -0.04 3.95 4.08 2dwyA1 SER 638 HB3 0.05 -0.04 0.02 -0.04 3.93 3.91 2dwyA1 LEU 639 H 0.08 0.26 -0.37 -0.55 8.37 7.79 2dwyA1 LEU 639 HA 0.06 0.04 0.10 -0.75 4.35 3.80 2dwyA1 LEU 639 HB2 0.03 0.08 -0.13 -0.04 1.64 1.58 2dwyA1 LEU 639 HB3 0.04 -0.01 -0.10 -0.04 1.64 1.53 2dwyA1 LEU 639 HG 0.11 0.19 -0.16 -0.04 1.64 1.74 2dwyA1 LEU 639 HD13 -0.09 0.01 -0.20 -0.04 0.93 0.61 2dwyA1 LEU 639 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83