============================================================================= 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. TRP 13 1.040 10.588 -4.445 -4.863 -99.200 -91.000 TRP6 13 1.020 11.005 -6.220 -6.369 -99.200 -91.000 HIS 20 0.900 -11.485 -6.345 2.257 -99.200 -91.000 TYR 29 0.840 7.099 -9.467 2.392 -99.200 -91.000 PHE 35 1.000 3.073 -5.825 6.785 -99.200 -91.000 PHE 49 1.000 1.342 2.847 -3.387 -99.200 -91.000 TYR 57 0.840 4.100 9.529 -6.927 -99.200 -91.000 HIS 88 0.900 3.698 8.882 4.888 -99.200 -91.000 TYR 106 0.840 3.423 26.851 8.098 -99.200 -91.000 PHE 108 1.000 -3.244 20.096 2.185 -99.200 -91.000 PHE 112 1.000 -7.972 7.452 -1.555 -99.200 -91.000 HIS 133 0.900 12.329 15.497 7.356 -99.200 -91.000 PHE 159 1.000 -5.908 23.251 15.824 -99.200 -91.000 TYR 194 0.840 -0.718 11.505 18.450 -99.200 -91.000 HIS 204 0.900 4.776 4.634 28.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zvtA1 SER 497 HA 0.01 -0.21 0.21 -0.75 4.49 3.75 1zvtA1 SER 497 HB2 0.01 0.02 0.04 -0.04 3.95 3.97 1zvtA1 SER 497 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 1zvtA1 GLU 498 H 0.01 0.01 0.21 -0.55 8.60 8.28 1zvtA1 GLU 498 HA -0.02 0.19 0.71 -0.75 4.29 4.40 1zvtA1 GLU 498 HB2 -0.02 0.02 0.13 -0.04 2.09 2.17 1zvtA1 GLU 498 HB3 -0.01 0.08 -0.16 -0.04 1.99 1.86 1zvtA1 GLU 498 HG2 0.01 -0.08 -0.01 -0.04 2.34 2.21 1zvtA1 GLU 498 HG3 -0.00 0.10 -0.30 -0.04 2.34 2.10 1zvtA1 PRO 499 HA -0.05 0.24 0.67 -0.51 4.44 4.79 1zvtA1 PRO 499 HB2 -0.54 -0.09 -0.05 -0.04 2.28 1.55 1zvtA1 PRO 499 HB3 -0.63 0.06 0.12 -0.04 2.02 1.52 1zvtA1 PRO 499 HG2 -0.14 -0.04 0.18 -0.04 2.03 1.99 1zvtA1 PRO 499 HG3 -0.19 0.05 0.12 -0.04 2.03 1.97 1zvtA1 PRO 499 HD2 -0.06 0.12 0.28 -0.04 3.68 3.98 1zvtA1 PRO 499 HD3 -0.09 0.15 0.16 -0.04 3.65 3.83 1zvtA1 VAL 500 H 0.17 0.63 0.34 -0.55 8.24 8.83 1zvtA1 VAL 500 HA 0.07 0.20 0.95 -0.75 4.13 4.59 1zvtA1 VAL 500 HB 0.07 0.06 -0.13 -0.04 2.12 2.08 1zvtA1 VAL 500 HG13 0.03 0.01 -0.29 -0.04 0.97 0.68 1zvtA1 VAL 500 HG23 0.07 -0.04 -0.42 -0.04 0.95 0.52 1zvtA1 THR 501 H 0.09 0.66 0.28 -0.55 8.28 8.76 1zvtA1 THR 501 HA 0.08 0.23 1.03 -0.75 4.39 4.98 1zvtA1 THR 501 HB 0.09 -0.12 0.06 -0.04 4.32 4.31 1zvtA1 THR 501 HG23 0.09 0.00 -0.18 -0.04 1.22 1.09 1zvtA1 ILE 502 H 0.06 0.54 0.25 -0.55 8.25 8.55 1zvtA1 ILE 502 HA 0.10 0.30 1.08 -0.75 4.18 4.90 1zvtA1 ILE 502 HB 0.06 -0.08 0.04 -0.04 1.89 1.87 1zvtA1 ILE 502 HG12 0.05 -0.02 -0.16 -0.04 1.49 1.32 1zvtA1 ILE 502 HG13 0.06 0.01 -0.12 -0.04 1.21 1.12 1zvtA1 ILE 502 HG23 0.18 0.02 -0.15 -0.04 0.93 0.94 1zvtA1 ILE 502 HD13 0.08 0.01 -0.24 -0.04 0.88 0.68 1zvtA1 VAL 503 H 0.14 0.61 0.33 -0.55 8.24 8.76 1zvtA1 VAL 503 HA 0.18 0.22 1.08 -0.75 4.13 4.85 1zvtA1 VAL 503 HB 0.16 -0.01 0.04 -0.04 2.12 2.27 1zvtA1 VAL 503 HG13 0.40 0.01 -0.20 -0.04 0.97 1.14 1zvtA1 VAL 503 HG23 0.16 0.00 -0.23 -0.04 0.95 0.84 1zvtA1 LEU 504 H 0.07 0.78 0.39 -0.55 8.37 9.06 1zvtA1 LEU 504 HA 0.14 0.25 0.90 -0.75 4.35 4.88 1zvtA1 LEU 504 HB2 0.20 -0.03 -0.10 -0.04 1.64 1.67 1zvtA1 LEU 504 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 1zvtA1 LEU 504 HG 0.01 0.10 -0.25 -0.04 1.64 1.46 1zvtA1 LEU 504 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.86 1zvtA1 LEU 504 HD23 0.09 0.02 -0.23 -0.04 0.89 0.73 1zvtA1 SER 505 H 0.15 0.50 0.29 -0.55 8.46 8.86 1zvtA1 SER 505 HA -0.03 0.15 0.96 -0.75 4.49 4.82 1zvtA1 SER 505 HB2 0.06 0.02 0.12 -0.04 3.95 4.11 1zvtA1 SER 505 HB3 0.35 0.13 -0.04 -0.04 3.93 4.34 1zvtA1 GLN 506 H -0.12 0.72 0.30 -0.55 8.47 8.83 1zvtA1 GLN 506 HA -0.07 0.13 0.38 -0.75 4.36 4.04 1zvtA1 GLN 506 HB2 -0.09 -0.16 0.21 -0.04 2.15 2.06 1zvtA1 GLN 506 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 1zvtA1 GLN 506 HG2 -0.14 0.18 -0.17 -0.04 2.40 2.24 1zvtA1 GLN 506 HG3 -0.09 -0.03 -0.01 -0.04 2.39 2.22 1zvtA1 GLN 506 HE21 -0.09 -0.02 0.10 -0.04 6.97 6.92 1zvtA1 GLN 506 HE22 -0.11 0.41 0.15 -0.04 7.69 8.10 1zvtA1 MET 507 H -0.03 -0.01 -0.15 -0.55 8.47 7.73 1zvtA1 MET 507 HA 0.02 0.20 0.55 -0.75 4.52 4.54 1zvtA1 MET 507 HB2 -0.17 -0.07 0.00 -0.04 2.15 1.87 1zvtA1 MET 507 HB3 0.00 0.02 0.10 -0.04 2.03 2.11 1zvtA1 MET 507 HG2 -0.10 -0.07 0.01 -0.04 2.63 2.43 1zvtA1 MET 507 HG3 -0.17 0.03 -0.08 -0.04 2.56 2.31 1zvtA1 MET 507 HE3 -0.04 -0.02 -0.15 -0.04 2.10 1.85 1zvtA1 GLY 508 H 0.09 0.45 -0.43 -0.55 8.43 8.00 1zvtA1 GLY 508 HA2 0.05 0.13 0.27 -0.51 4.01 3.95 1zvtA1 GLY 508 HA3 0.07 0.07 0.53 -0.51 4.01 4.17 1zvtA1 TRP 509 H 0.38 -0.01 -0.01 -0.55 7.97 7.77 1zvtA1 TRP 509 HA -0.04 0.18 0.79 -0.75 4.62 4.80 1zvtA1 TRP 509 HB2 0.06 -0.10 0.00 -0.04 3.23 3.15 1zvtA1 TRP 509 HB3 0.02 0.14 -0.12 -0.04 3.23 3.23 1zvtA1 TRP 509 HD1 -0.02 -0.02 -0.72 -0.04 7.22 6.41 1zvtA1 TRP 509 HE1 -0.02 0.05 -0.07 -0.04 10.20 10.12 1zvtA1 TRP 509 HE3 0.01 0.19 -0.59 -0.04 7.59 7.15 1zvtA1 TRP 509 HZ2 -0.01 -0.00 -0.03 -0.04 7.44 7.36 1zvtA1 TRP 509 HZ3 -0.00 0.04 -0.12 -0.04 7.13 7.01 1zvtA1 TRP 509 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.10 1zvtA1 VAL 510 H 0.03 0.59 0.36 -0.55 8.24 8.67 1zvtA1 VAL 510 HA 0.15 0.45 1.20 -0.75 4.13 5.18 1zvtA1 VAL 510 HB 0.12 0.02 -0.03 -0.04 2.12 2.20 1zvtA1 VAL 510 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.68 1zvtA1 VAL 510 HG23 -0.08 0.00 -0.07 -0.04 0.95 0.76 1zvtA1 ARG 511 H 0.12 0.44 0.35 -0.55 8.46 8.83 1zvtA1 ARG 511 HA 0.06 0.12 0.44 -0.75 4.34 4.21 1zvtA1 ARG 511 HB2 0.05 0.28 -0.17 -0.04 1.90 2.01 1zvtA1 ARG 511 HB3 0.08 -0.07 -0.24 -0.04 1.80 1.52 1zvtA1 ARG 511 HG2 0.09 -0.09 -0.12 -0.04 1.67 1.51 1zvtA1 ARG 511 HG3 0.06 -0.08 -0.50 -0.04 1.67 1.10 1zvtA1 ARG 511 HD2 0.00 -0.09 -0.16 -0.04 3.22 2.94 1zvtA1 ARG 511 HD3 0.01 0.20 -0.30 -0.04 3.22 3.10 1zvtA1 SER 512 H 0.05 0.92 0.13 -0.55 8.46 9.01 1zvtA1 SER 512 HA 0.08 0.18 0.93 -0.75 4.49 4.92 1zvtA1 SER 512 HB2 0.07 -0.05 -0.07 -0.04 3.95 3.86 1zvtA1 SER 512 HB3 0.05 0.13 0.04 -0.04 3.93 4.10 1zvtA1 ALA 513 H 0.07 0.81 0.30 -0.55 8.40 9.03 1zvtA1 ALA 513 HA 0.04 -0.07 0.78 -0.75 4.34 4.33 1zvtA1 ALA 513 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 1zvtA1 LYS 514 H 0.02 0.02 0.21 -0.55 8.42 8.12 1zvtA1 LYS 514 HA 0.02 0.18 0.66 -0.75 4.32 4.42 1zvtA1 LYS 514 HB2 0.01 -0.07 0.16 -0.04 1.87 1.93 1zvtA1 LYS 514 HB3 -0.00 0.02 0.06 -0.04 1.79 1.83 1zvtA1 LYS 514 HG2 0.01 0.08 0.04 -0.04 1.46 1.55 1zvtA1 LYS 514 HG3 0.01 -0.05 0.12 -0.04 1.46 1.51 1zvtA1 LYS 514 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 1zvtA1 LYS 514 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 1zvtA1 LYS 514 HE2 0.01 0.05 0.01 -0.04 2.99 3.03 1zvtA1 LYS 514 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1zvtA1 GLY 515 H -0.02 0.73 0.19 -0.55 8.43 8.79 1zvtA1 GLY 515 HA2 -0.10 0.00 0.29 -0.51 4.01 3.70 1zvtA1 GLY 515 HA3 -0.01 0.05 0.49 -0.51 4.01 4.04 1zvtA1 HIS 516 H 0.01 0.11 0.11 -0.55 8.41 8.10 1zvtA1 HIS 516 HA 0.01 0.27 0.74 -0.75 4.63 4.90 1zvtA1 HIS 516 HB2 0.00 -0.02 0.06 -0.04 3.26 3.26 1zvtA1 HIS 516 HB3 0.01 0.05 0.10 -0.04 3.20 3.31 1zvtA1 HIS 516 HD2 0.01 0.21 -0.43 -0.04 6.97 6.71 1zvtA1 HIS 516 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.65 1zvtA1 ASP 517 H 0.06 0.03 -0.09 -0.55 8.40 7.86 1zvtA1 ASP 517 HA 0.04 0.23 0.53 -0.75 4.63 4.69 1zvtA1 ASP 517 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 1zvtA1 ASP 517 HB3 0.03 -0.05 0.01 -0.04 2.70 2.66 1zvtA1 ILE 518 H 0.05 0.10 -0.39 -0.55 8.25 7.46 1zvtA1 ILE 518 HA 0.01 0.04 0.24 -0.75 4.18 3.71 1zvtA1 ILE 518 HB 0.02 0.02 -0.12 -0.04 1.89 1.77 1zvtA1 ILE 518 HG12 0.06 0.09 -0.18 -0.04 1.49 1.41 1zvtA1 ILE 518 HG13 0.04 -0.03 -0.20 -0.04 1.21 0.97 1zvtA1 ILE 518 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.77 1zvtA1 ILE 518 HD13 0.07 0.00 -0.26 -0.04 0.88 0.64 1zvtA1 ASP 519 H -0.00 0.14 0.04 -0.55 8.40 8.03 1zvtA1 ASP 519 HA -0.04 0.16 0.74 -0.75 4.63 4.74 1zvtA1 ASP 519 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 1zvtA1 ASP 519 HB3 -0.02 0.01 0.16 -0.04 2.70 2.81 1zvtA1 ALA 520 H -0.08 0.29 -0.07 -0.55 8.40 8.00 1zvtA1 ALA 520 HA 0.05 0.08 0.22 -0.75 4.34 3.93 1zvtA1 ALA 520 HB3 0.09 0.02 -0.06 -0.04 1.41 1.43 1zvtA1 PRO 521 HA -0.08 0.06 0.48 -0.51 4.44 4.39 1zvtA1 PRO 521 HB2 -0.19 0.03 -0.06 -0.04 2.28 2.02 1zvtA1 PRO 521 HB3 -0.26 0.05 0.07 -0.04 2.02 1.83 1zvtA1 PRO 521 HG2 -0.44 0.06 0.01 -0.04 2.03 1.62 1zvtA1 PRO 521 HG3 -1.68 0.06 -0.02 -0.04 2.03 0.35 1zvtA1 PRO 521 HD2 -0.26 0.05 -0.01 -0.04 3.68 3.41 1zvtA1 PRO 521 HD3 -0.56 0.07 0.10 -0.04 3.65 3.22 1zvtA1 GLY 522 H -0.05 0.06 -0.67 -0.55 8.43 7.24 1zvtA1 GLY 522 HA2 0.03 0.08 0.45 -0.51 4.01 4.06 1zvtA1 GLY 522 HA3 -0.00 -0.08 0.22 -0.51 4.01 3.65 1zvtA1 LEU 523 H 0.08 0.31 -0.42 -0.55 8.37 7.79 1zvtA1 LEU 523 HA -0.05 -0.02 0.49 -0.75 4.35 4.01 1zvtA1 LEU 523 HB2 -0.27 0.06 -0.06 -0.04 1.64 1.33 1zvtA1 LEU 523 HB3 -0.22 0.09 0.07 -0.04 1.64 1.53 1zvtA1 LEU 523 HG 0.01 0.10 0.04 -0.04 1.64 1.75 1zvtA1 LEU 523 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.85 1zvtA1 LEU 523 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1zvtA1 ASN 524 H -0.14 0.11 0.15 -0.55 8.53 8.10 1zvtA1 ASN 524 HA -0.05 0.04 0.57 -0.75 4.76 4.56 1zvtA1 ASN 524 HB2 -0.06 -0.06 0.13 -0.04 2.88 2.85 1zvtA1 ASN 524 HB3 -0.10 0.20 0.14 -0.04 2.79 3.00 1zvtA1 ASN 524 HD21 -0.02 -0.04 -0.13 -0.04 7.03 6.80 1zvtA1 ASN 524 HD22 -0.03 -0.08 -0.10 -0.04 7.74 7.49 1zvtA1 TYR 525 H 0.09 0.19 0.17 -0.55 8.29 8.18 1zvtA1 TYR 525 HA -0.04 0.18 0.72 -0.75 4.56 4.67 1zvtA1 TYR 525 HB2 -0.03 0.09 -0.04 -0.04 3.06 3.04 1zvtA1 TYR 525 HB3 -0.07 -0.10 -0.23 -0.04 2.98 2.54 1zvtA1 TYR 525 HD2 0.01 0.02 -0.13 -0.04 7.15 7.01 1zvtA1 TYR 525 HE2 0.10 0.08 -0.21 -0.04 6.85 6.77 1zvtA1 LYS 526 H -0.12 0.13 0.05 -0.55 8.42 7.93 1zvtA1 LYS 526 HA -0.10 0.05 0.53 -0.75 4.32 4.06 1zvtA1 LYS 526 HB2 -0.25 -0.02 0.10 -0.04 1.87 1.66 1zvtA1 LYS 526 HB3 -0.39 0.03 0.07 -0.04 1.79 1.46 1zvtA1 LYS 526 HG2 -0.47 -0.11 -0.02 -0.04 1.46 0.82 1zvtA1 LYS 526 HG3 -0.35 0.19 -0.25 -0.04 1.46 1.02 1zvtA1 LYS 526 HD2 -0.76 0.00 -0.04 -0.04 1.69 0.86 1zvtA1 LYS 526 HD3 -1.94 0.03 -0.05 -0.04 1.68 -0.32 1zvtA1 LYS 526 HE2 -2.11 -0.00 -0.08 -0.04 2.99 0.76 1zvtA1 LYS 526 HE3 -0.84 -0.08 -0.08 -0.04 2.99 1.94 1zvtA1 ALA 527 H -0.08 0.07 0.15 -0.55 8.40 7.99 1zvtA1 ALA 527 HA -0.04 0.04 0.43 -0.75 4.34 4.02 1zvtA1 ALA 527 HB3 -0.04 0.01 0.11 -0.04 1.41 1.44 1zvtA1 GLY 528 H -0.04 0.13 0.20 -0.55 8.43 8.17 1zvtA1 GLY 528 HA2 -0.05 -0.02 0.35 -0.51 4.01 3.78 1zvtA1 GLY 528 HA3 -0.07 0.09 0.55 -0.51 4.01 4.08 1zvtA1 ASP 529 H -0.08 0.56 -0.15 -0.55 8.40 8.20 1zvtA1 ASP 529 HA -0.11 0.14 0.92 -0.75 4.63 4.83 1zvtA1 ASP 529 HB2 -0.23 0.04 -0.15 -0.04 2.71 2.33 1zvtA1 ASP 529 HB3 -0.07 -0.01 -0.01 -0.04 2.70 2.56 1zvtA1 SER 530 H -0.21 0.11 0.28 -0.55 8.46 8.10 1zvtA1 SER 530 HA -0.92 0.15 0.44 -0.75 4.49 3.41 1zvtA1 SER 530 HB2 -0.22 -0.05 0.17 -0.04 3.95 3.81 1zvtA1 SER 530 HB3 -0.16 0.16 -0.07 -0.04 3.93 3.81 1zvtA1 PHE 531 H -0.40 0.19 0.16 -0.55 8.34 7.73 1zvtA1 PHE 531 HA -0.23 0.05 0.30 -0.75 4.62 3.99 1zvtA1 PHE 531 HB2 -0.08 0.09 0.08 -0.04 3.15 3.20 1zvtA1 PHE 531 HB3 -0.12 0.00 0.11 -0.04 3.06 3.01 1zvtA1 PHE 531 HD2 0.08 0.05 -0.24 -0.04 7.28 7.13 1zvtA1 PHE 531 HE2 0.05 0.04 -0.24 -0.04 7.38 7.18 1zvtA1 PHE 531 HZ 0.04 -0.03 -0.12 -0.04 7.32 7.16 1zvtA1 LYS 532 H -0.69 0.42 0.40 -0.55 8.42 7.99 1zvtA1 LYS 532 HA -0.33 0.17 0.94 -0.75 4.32 4.35 1zvtA1 LYS 532 HB2 -0.17 -0.11 -0.34 -0.04 1.87 1.21 1zvtA1 LYS 532 HB3 -0.20 0.10 -0.23 -0.04 1.79 1.41 1zvtA1 LYS 532 HG2 -0.14 -0.01 -0.26 -0.04 1.46 1.00 1zvtA1 LYS 532 HG3 -0.13 -0.02 0.03 -0.04 1.46 1.29 1zvtA1 LYS 532 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 1zvtA1 LYS 532 HD3 -0.06 0.04 -0.15 -0.04 1.68 1.47 1zvtA1 LYS 532 HE2 -0.07 0.07 0.05 -0.04 2.99 3.00 1zvtA1 LYS 532 HE3 -0.06 -0.00 -0.08 -0.04 2.99 2.80 1zvtA1 ALA 533 H -0.72 0.44 0.37 -0.55 8.40 7.95 1zvtA1 ALA 533 HA -0.32 0.08 0.62 -0.75 4.34 3.97 1zvtA1 ALA 533 HB3 -0.08 0.05 -0.06 -0.04 1.41 1.29 1zvtA1 ALA 534 H 0.15 0.28 0.24 -0.55 8.40 8.53 1zvtA1 ALA 534 HA 0.14 0.34 1.00 -0.75 4.34 5.06 1zvtA1 ALA 534 HB3 0.27 -0.01 0.00 -0.04 1.41 1.63 1zvtA1 VAL 535 H 0.06 0.58 0.34 -0.55 8.24 8.68 1zvtA1 VAL 535 HA 0.00 0.17 0.78 -0.75 4.13 4.33 1zvtA1 VAL 535 HB -0.04 0.02 0.12 -0.04 2.12 2.18 1zvtA1 VAL 535 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.70 1zvtA1 VAL 535 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.69 1zvtA1 LYS 536 H -0.08 0.24 0.26 -0.55 8.42 8.29 1zvtA1 LYS 536 HA -0.03 0.27 1.20 -0.75 4.32 5.01 1zvtA1 LYS 536 HB2 -0.64 0.04 0.18 -0.04 1.87 1.41 1zvtA1 LYS 536 HB3 -0.18 -0.00 -0.04 -0.04 1.79 1.53 1zvtA1 LYS 536 HG2 -0.18 -0.03 0.11 -0.04 1.46 1.31 1zvtA1 LYS 536 HG3 -0.33 -0.00 -0.12 -0.04 1.46 0.97 1zvtA1 LYS 536 HD2 -0.86 -0.04 0.01 -0.04 1.69 0.75 1zvtA1 LYS 536 HD3 -0.26 0.05 0.02 -0.04 1.68 1.45 1zvtA1 LYS 536 HE2 -0.16 -0.02 0.01 -0.04 2.99 2.77 1zvtA1 LYS 536 HE3 -0.12 -0.02 0.01 -0.04 2.99 2.82 1zvtA1 GLY 537 H 0.10 0.65 0.34 -0.55 8.43 8.98 1zvtA1 GLY 537 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 1zvtA1 GLY 537 HA3 -0.00 0.08 0.40 -0.51 4.01 3.98 1zvtA1 LYS 538 H 0.03 0.21 0.13 -0.55 8.42 8.23 1zvtA1 LYS 538 HA 0.06 0.23 0.89 -0.75 4.32 4.74 1zvtA1 LYS 538 HB2 0.03 0.02 -0.01 -0.04 1.87 1.86 1zvtA1 LYS 538 HB3 0.02 -0.10 -0.02 -0.04 1.79 1.65 1zvtA1 LYS 538 HG2 0.03 0.03 -0.19 -0.04 1.46 1.29 1zvtA1 LYS 538 HG3 0.06 -0.04 -0.27 -0.04 1.46 1.17 1zvtA1 LYS 538 HD2 0.02 -0.00 -0.08 -0.04 1.69 1.59 1zvtA1 LYS 538 HD3 0.01 0.02 -0.10 -0.04 1.68 1.58 1zvtA1 LYS 538 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 1zvtA1 LYS 538 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 1zvtA1 SER 539 H 0.02 0.30 0.26 -0.55 8.46 8.49 1zvtA1 SER 539 HA 0.04 0.11 0.28 -0.75 4.49 4.17 1zvtA1 SER 539 HB2 0.02 0.01 0.05 -0.04 3.95 4.00 1zvtA1 SER 539 HB3 0.02 0.11 0.06 -0.04 3.93 4.08 1zvtA1 ASN 540 H 0.03 -0.04 -0.35 -0.55 8.53 7.62 1zvtA1 ASN 540 HA 0.03 0.21 0.81 -0.75 4.76 5.05 1zvtA1 ASN 540 HB2 0.02 0.01 0.17 -0.04 2.88 3.04 1zvtA1 ASN 540 HB3 0.02 0.05 0.02 -0.04 2.79 2.84 1zvtA1 ASN 540 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1zvtA1 ASN 540 HD22 0.02 0.03 0.02 -0.04 7.74 7.76 1zvtA1 GLN 541 H 0.04 0.49 -0.29 -0.55 8.47 8.17 1zvtA1 GLN 541 HA 0.06 0.15 0.80 -0.75 4.36 4.62 1zvtA1 GLN 541 HB2 0.03 -0.00 0.10 -0.04 2.15 2.24 1zvtA1 GLN 541 HB3 0.02 -0.18 -0.09 -0.04 2.02 1.73 1zvtA1 GLN 541 HG2 0.02 0.08 -0.07 -0.04 2.40 2.39 1zvtA1 GLN 541 HG3 0.01 0.27 -0.14 -0.04 2.39 2.49 1zvtA1 GLN 541 HE21 -0.15 -0.10 -0.25 -0.04 6.97 6.43 1zvtA1 GLN 541 HE22 -0.22 0.28 -0.10 -0.04 7.69 7.61 1zvtA1 PRO 542 HA 0.09 0.18 0.61 -0.51 4.44 4.81 1zvtA1 PRO 542 HB2 0.10 0.06 -0.13 -0.04 2.28 2.26 1zvtA1 PRO 542 HB3 0.08 -0.02 -0.06 -0.04 2.02 1.98 1zvtA1 PRO 542 HG2 0.39 0.03 -0.03 -0.04 2.03 2.38 1zvtA1 PRO 542 HG3 0.12 0.01 -0.02 -0.04 2.03 2.11 1zvtA1 PRO 542 HD2 0.18 0.04 0.20 -0.04 3.68 4.06 1zvtA1 PRO 542 HD3 0.10 0.12 0.11 -0.04 3.65 3.94 1zvtA1 VAL 543 H 0.09 0.53 0.33 -0.55 8.24 8.64 1zvtA1 VAL 543 HA 0.08 0.21 0.91 -0.75 4.13 4.58 1zvtA1 VAL 543 HB 0.01 -0.02 0.01 -0.04 2.12 2.08 1zvtA1 VAL 543 HG13 0.14 0.00 -0.05 -0.04 0.97 1.02 1zvtA1 VAL 543 HG23 -0.34 0.01 -0.14 -0.04 0.95 0.44 1zvtA1 VAL 544 H -0.04 0.67 0.32 -0.55 8.24 8.65 1zvtA1 VAL 544 HA -0.03 0.38 1.10 -0.75 4.13 4.82 1zvtA1 VAL 544 HB 0.01 -0.03 0.03 -0.04 2.12 2.10 1zvtA1 VAL 544 HG13 -0.08 -0.01 -0.22 -0.04 0.97 0.61 1zvtA1 VAL 544 HG23 -0.37 -0.01 -0.32 -0.04 0.95 0.20 1zvtA1 PHE 545 H 0.22 0.64 0.41 -0.55 8.34 9.05 1zvtA1 PHE 545 HA 0.10 0.32 1.02 -0.75 4.62 5.30 1zvtA1 PHE 545 HB2 0.09 -0.02 0.03 -0.04 3.15 3.21 1zvtA1 PHE 545 HB3 0.05 -0.02 -0.03 -0.04 3.06 3.02 1zvtA1 PHE 545 HD2 0.04 0.06 -0.17 -0.04 7.28 7.17 1zvtA1 PHE 545 HE2 0.03 -0.01 -0.21 -0.04 7.38 7.14 1zvtA1 PHE 545 HZ 0.03 -0.02 -0.21 -0.04 7.32 7.08 1zvtA1 VAL 546 H 0.25 0.62 0.30 -0.55 8.24 8.86 1zvtA1 VAL 546 HA 0.22 0.36 1.14 -0.75 4.13 5.10 1zvtA1 VAL 546 HB 0.28 -0.07 0.11 -0.04 2.12 2.40 1zvtA1 VAL 546 HG13 0.13 0.05 -0.11 -0.04 0.97 1.01 1zvtA1 VAL 546 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.76 1zvtA1 ASP 547 H 0.25 0.61 0.29 -0.55 8.40 9.00 1zvtA1 ASP 547 HA 0.11 0.17 1.08 -0.75 4.63 5.24 1zvtA1 ASP 547 HB2 0.10 0.06 0.10 -0.04 2.71 2.94 1zvtA1 ASP 547 HB3 0.24 0.05 -0.03 -0.04 2.70 2.93 1zvtA1 SER 548 H 0.07 0.41 0.37 -0.55 8.46 8.76 1zvtA1 SER 548 HA 0.10 0.13 0.45 -0.75 4.49 4.41 1zvtA1 SER 548 HB2 0.08 0.08 0.18 -0.04 3.95 4.25 1zvtA1 SER 548 HB3 0.04 0.05 0.20 -0.04 3.93 4.19 1zvtA1 THR 549 H 0.08 -0.02 -0.35 -0.55 8.28 7.44 1zvtA1 THR 549 HA 0.03 0.27 0.84 -0.75 4.39 4.78 1zvtA1 THR 549 HB 0.03 0.04 0.15 -0.04 4.32 4.50 1zvtA1 THR 549 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.17 1zvtA1 GLY 550 H 0.09 0.41 -0.14 -0.55 8.43 8.24 1zvtA1 GLY 550 HA2 0.07 0.06 0.30 -0.51 4.01 3.93 1zvtA1 GLY 550 HA3 0.05 0.30 0.66 -0.51 4.01 4.51 1zvtA1 ARG 551 H 0.06 -0.07 -0.05 -0.55 8.46 7.85 1zvtA1 ARG 551 HA -0.08 0.22 1.04 -0.75 4.34 4.77 1zvtA1 ARG 551 HB2 0.03 -0.14 0.05 -0.04 1.90 1.80 1zvtA1 ARG 551 HB3 -0.36 0.16 -0.00 -0.04 1.80 1.55 1zvtA1 ARG 551 HG2 -0.05 -0.02 -0.13 -0.04 1.67 1.43 1zvtA1 ARG 551 HG3 0.01 -0.09 -0.13 -0.04 1.67 1.42 1zvtA1 ARG 551 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.07 1zvtA1 ARG 551 HD3 0.06 -0.00 -0.03 -0.04 3.22 3.21 1zvtA1 SER 552 H -0.20 0.50 0.42 -0.55 8.46 8.63 1zvtA1 SER 552 HA 0.06 0.34 1.22 -0.75 4.49 5.35 1zvtA1 SER 552 HB2 -0.03 0.03 0.13 -0.04 3.95 4.04 1zvtA1 SER 552 HB3 -0.01 -0.07 0.01 -0.04 3.93 3.81 1zvtA1 TYR 553 H 0.22 0.47 0.42 -0.55 8.29 8.86 1zvtA1 TYR 553 HA 0.03 0.20 1.05 -0.75 4.56 5.08 1zvtA1 TYR 553 HB2 0.18 -0.11 0.00 -0.04 3.06 3.09 1zvtA1 TYR 553 HB3 0.08 0.13 -0.02 -0.04 2.98 3.12 1zvtA1 TYR 553 HD2 0.06 0.13 -0.19 -0.04 7.15 7.11 1zvtA1 TYR 553 HE2 0.02 -0.01 -0.24 -0.04 6.85 6.58 1zvtA1 ALA 554 H 0.12 0.76 0.31 -0.55 8.40 9.04 1zvtA1 ALA 554 HA 0.11 0.34 1.13 -0.75 4.34 5.17 1zvtA1 ALA 554 HB3 0.02 -0.04 -0.14 -0.04 1.41 1.20 1zvtA1 ILE 555 H 0.15 0.69 0.31 -0.55 8.25 8.85 1zvtA1 ILE 555 HA 0.10 0.17 0.83 -0.75 4.18 4.53 1zvtA1 ILE 555 HB 0.30 -0.01 -0.04 -0.04 1.89 2.10 1zvtA1 ILE 555 HG12 0.08 0.11 -0.12 -0.04 1.49 1.52 1zvtA1 ILE 555 HG13 0.23 -0.04 -0.47 -0.04 1.21 0.89 1zvtA1 ILE 555 HG23 0.09 -0.01 -0.27 -0.04 0.93 0.70 1zvtA1 ILE 555 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 1zvtA1 ASP 556 H 0.06 0.18 0.10 -0.55 8.40 8.19 1zvtA1 ASP 556 HA 0.06 0.19 0.68 -0.75 4.63 4.81 1zvtA1 ASP 556 HB2 0.04 0.04 0.06 -0.04 2.71 2.81 1zvtA1 ASP 556 HB3 0.04 -0.02 0.15 -0.04 2.70 2.83 1zvtA1 PRO 557 HA 0.07 0.05 0.28 -0.51 4.44 4.33 1zvtA1 PRO 557 HB2 0.05 0.03 0.03 -0.04 2.28 2.34 1zvtA1 PRO 557 HB3 0.06 -0.02 -0.01 -0.04 2.02 2.01 1zvtA1 PRO 557 HG2 0.05 0.15 0.06 -0.04 2.03 2.25 1zvtA1 PRO 557 HG3 0.07 -0.03 0.01 -0.04 2.03 2.03 1zvtA1 PRO 557 HD2 0.05 0.20 0.20 -0.04 3.68 4.08 1zvtA1 PRO 557 HD3 0.07 0.15 0.38 -0.04 3.65 4.20 1zvtA1 ILE 558 H 0.04 0.11 -0.38 -0.55 8.25 7.46 1zvtA1 ILE 558 HA 0.03 0.10 0.29 -0.75 4.18 3.84 1zvtA1 ILE 558 HB 0.02 -0.00 0.07 -0.04 1.89 1.94 1zvtA1 ILE 558 HG12 0.02 -0.00 -0.02 -0.04 1.49 1.45 1zvtA1 ILE 558 HG13 0.03 -0.08 -0.05 -0.04 1.21 1.07 1zvtA1 ILE 558 HG23 0.02 0.03 0.00 -0.04 0.93 0.94 1zvtA1 ILE 558 HD13 0.02 0.02 -0.23 -0.04 0.88 0.64 1zvtA1 THR 559 H 0.03 0.44 -0.42 -0.55 8.28 7.79 1zvtA1 THR 559 HA 0.01 0.10 0.61 -0.75 4.39 4.35 1zvtA1 THR 559 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 1zvtA1 THR 559 HG23 0.02 -0.04 -0.01 -0.04 1.22 1.15 1zvtA1 LEU 560 H 0.03 0.46 -0.28 -0.55 8.37 8.03 1zvtA1 LEU 560 HA 0.01 0.15 0.70 -0.75 4.35 4.45 1zvtA1 LEU 560 HB2 0.05 0.10 0.02 -0.04 1.64 1.77 1zvtA1 LEU 560 HB3 0.05 -0.03 -0.07 -0.04 1.64 1.54 1zvtA1 LEU 560 HG 0.06 -0.01 -0.23 -0.04 1.64 1.42 1zvtA1 LEU 560 HD13 0.13 -0.03 -0.23 -0.04 0.93 0.76 1zvtA1 LEU 560 HD23 0.01 0.02 -0.20 -0.04 0.89 0.68 1zvtA1 PRO 561 HA 0.01 0.05 0.51 -0.51 4.44 4.51 1zvtA1 PRO 561 HB2 0.03 0.12 0.04 -0.04 2.28 2.43 1zvtA1 PRO 561 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 1zvtA1 PRO 561 HG2 0.04 0.05 0.16 -0.04 2.03 2.24 1zvtA1 PRO 561 HG3 0.01 0.01 -0.09 -0.04 2.03 1.91 1zvtA1 PRO 561 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1zvtA1 PRO 561 HD3 -0.02 0.18 0.17 -0.04 3.65 3.94 1zvtA1 SER 562 H 0.02 0.03 0.16 -0.55 8.46 8.13 1zvtA1 SER 562 HA 0.03 0.47 0.59 -0.75 4.49 4.83 1zvtA1 SER 562 HB2 0.02 -0.12 0.25 -0.04 3.95 4.05 1zvtA1 SER 562 HB3 0.02 0.05 0.17 -0.04 3.93 4.12 1zvtA1 ALA 563 H 0.02 0.04 0.16 -0.55 8.40 8.07 1zvtA1 ALA 563 HA 0.01 0.10 0.16 -0.75 4.34 3.86 1zvtA1 ALA 563 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 1zvtA1 ARG 564 H 0.00 -0.06 -0.16 -0.55 8.46 7.69 1zvtA1 ARG 564 HA -0.01 0.07 0.61 -0.75 4.34 4.25 1zvtA1 ARG 564 HB2 0.00 -0.03 0.04 -0.04 1.90 1.87 1zvtA1 ARG 564 HB3 0.00 0.01 0.02 -0.04 1.80 1.78 1zvtA1 ARG 564 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 1zvtA1 ARG 564 HG3 -0.00 -0.08 0.02 -0.04 1.67 1.57 1zvtA1 ARG 564 HD2 0.00 -0.03 0.03 -0.04 3.22 3.19 1zvtA1 ARG 564 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1zvtA1 GLY 565 H -0.01 0.06 0.18 -0.55 8.43 8.12 1zvtA1 GLY 565 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 1zvtA1 GLY 565 HA3 0.03 0.17 0.85 -0.51 4.01 4.55 1zvtA1 GLN 566 H 0.09 0.17 0.11 -0.55 8.47 8.30 1zvtA1 GLN 566 HA -0.05 0.40 0.62 -0.75 4.36 4.57 1zvtA1 GLN 566 HB2 0.08 0.02 -0.01 -0.04 2.15 2.20 1zvtA1 GLN 566 HB3 -0.06 -0.12 0.03 -0.04 2.02 1.83 1zvtA1 GLN 566 HG2 -0.06 0.02 -0.60 -0.04 2.40 1.72 1zvtA1 GLN 566 HG3 -0.02 -0.08 -0.49 -0.04 2.39 1.76 1zvtA1 GLN 566 HE21 -0.03 -0.05 -0.06 -0.04 6.97 6.78 1zvtA1 GLN 566 HE22 -0.03 0.12 -0.29 -0.04 7.69 7.44 1zvtA1 GLY 567 H 0.11 0.06 -0.21 -0.55 8.43 7.84 1zvtA1 GLY 567 HA2 0.11 0.13 0.24 -0.51 4.01 3.97 1zvtA1 GLY 567 HA3 0.24 0.07 0.43 -0.51 4.01 4.25 1zvtA1 GLU 568 H 0.02 0.52 0.36 -0.55 8.60 8.94 1zvtA1 GLU 568 HA -0.59 0.13 0.68 -0.75 4.29 3.76 1zvtA1 GLU 568 HB2 -0.28 0.01 0.12 -0.04 2.09 1.90 1zvtA1 GLU 568 HB3 -0.11 -0.01 -0.11 -0.04 1.99 1.72 1zvtA1 GLU 568 HG2 -0.09 0.03 0.07 -0.04 2.34 2.31 1zvtA1 GLU 568 HG3 -0.22 0.01 -0.23 -0.04 2.34 1.86 1zvtA1 PRO 569 HA -1.09 0.13 0.46 -0.51 4.44 3.44 1zvtA1 PRO 569 HB2 -0.44 -0.11 0.04 -0.04 2.28 1.72 1zvtA1 PRO 569 HB3 -0.99 0.09 0.08 -0.04 2.02 1.15 1zvtA1 PRO 569 HG2 -0.47 -0.02 0.12 -0.04 2.03 1.62 1zvtA1 PRO 569 HG3 -0.57 0.07 0.08 -0.04 2.03 1.57 1zvtA1 PRO 569 HD2 -0.70 0.13 0.22 -0.04 3.68 3.28 1zvtA1 PRO 569 HD3 -2.14 0.15 0.15 -0.04 3.65 1.77 1zvtA1 LEU 570 H -0.28 0.85 0.46 -0.55 8.37 8.85 1zvtA1 LEU 570 HA -0.30 0.09 0.55 -0.75 4.35 3.93 1zvtA1 LEU 570 HB2 -0.25 0.07 0.20 -0.04 1.64 1.61 1zvtA1 LEU 570 HB3 -0.39 -0.04 0.02 -0.04 1.64 1.19 1zvtA1 LEU 570 HG -0.31 0.04 0.01 -0.04 1.64 1.34 1zvtA1 LEU 570 HD13 -0.55 -0.01 -0.08 -0.04 0.93 0.24 1zvtA1 LEU 570 HD23 -0.68 -0.01 -0.07 -0.04 0.89 0.09 1zvtA1 THR 571 H -0.21 0.11 -0.17 -0.55 8.28 7.46 1zvtA1 THR 571 HA -0.15 0.20 0.51 -0.75 4.39 4.19 1zvtA1 THR 571 HB -0.08 0.03 0.09 -0.04 4.32 4.31 1zvtA1 THR 571 HG23 -0.07 0.00 0.06 -0.04 1.22 1.17 1zvtA1 GLY 572 H -0.24 0.35 -0.44 -0.55 8.43 7.55 1zvtA1 GLY 572 HA2 -0.12 0.06 0.56 -0.51 4.01 3.99 1zvtA1 GLY 572 HA3 -0.18 0.00 0.28 -0.51 4.01 3.60 1zvtA1 LYS 573 H -0.18 0.38 -0.31 -0.55 8.42 7.76 1zvtA1 LYS 573 HA -0.08 0.17 0.96 -0.75 4.32 4.61 1zvtA1 LYS 573 HB2 -0.17 0.01 0.04 -0.04 1.87 1.70 1zvtA1 LYS 573 HB3 -0.09 -0.03 -0.04 -0.04 1.79 1.59 1zvtA1 LYS 573 HG2 -0.08 0.08 -0.14 -0.04 1.46 1.27 1zvtA1 LYS 573 HG3 -0.12 -0.01 -0.17 -0.04 1.46 1.13 1zvtA1 LYS 573 HD2 -0.03 -0.04 -0.10 -0.04 1.69 1.47 1zvtA1 LYS 573 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1zvtA1 LYS 573 HE2 -0.03 0.03 -0.17 -0.04 2.99 2.78 1zvtA1 LYS 573 HE3 -0.01 -0.09 -0.05 -0.04 2.99 2.80 1zvtA1 LEU 574 H -0.17 0.39 0.15 -0.55 8.37 8.19 1zvtA1 LEU 574 HA -0.09 0.25 0.92 -0.75 4.35 4.68 1zvtA1 LEU 574 HB2 -0.40 -0.09 -0.14 -0.04 1.64 0.97 1zvtA1 LEU 574 HB3 -0.74 0.05 -0.13 -0.04 1.64 0.78 1zvtA1 LEU 574 HG -0.32 -0.02 -0.15 -0.04 1.64 1.11 1zvtA1 LEU 574 HD13 -0.66 -0.03 -0.16 -0.04 0.93 0.04 1zvtA1 LEU 574 HD23 -0.08 0.06 -0.26 -0.04 0.89 0.57 1zvtA1 THR 575 H 0.04 0.72 0.08 -0.55 8.28 8.57 1zvtA1 THR 575 HA -0.02 0.12 0.67 -0.75 4.39 4.41 1zvtA1 THR 575 HB 0.09 -0.04 0.03 -0.04 4.32 4.36 1zvtA1 THR 575 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 1zvtA1 LEU 576 H -0.05 0.22 0.03 -0.55 8.37 8.02 1zvtA1 LEU 576 HA 0.08 0.14 0.61 -0.75 4.35 4.42 1zvtA1 LEU 576 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.57 1zvtA1 LEU 576 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.55 1zvtA1 LEU 576 HG -0.19 0.07 -0.23 -0.04 1.64 1.26 1zvtA1 LEU 576 HD13 -0.11 -0.01 -0.15 -0.04 0.93 0.61 1zvtA1 LEU 576 HD23 -0.29 -0.01 -0.26 -0.04 0.89 0.29 1zvtA1 PRO 577 HA 0.03 0.10 0.49 -0.51 4.44 4.56 1zvtA1 PRO 577 HB2 0.04 -0.01 -0.05 -0.04 2.28 2.22 1zvtA1 PRO 577 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 1zvtA1 PRO 577 HG2 0.07 -0.04 0.05 -0.04 2.03 2.06 1zvtA1 PRO 577 HG3 0.06 0.09 0.05 -0.04 2.03 2.19 1zvtA1 PRO 577 HD2 0.10 -0.03 0.15 -0.04 3.68 3.86 1zvtA1 PRO 577 HD3 0.17 0.28 0.19 -0.04 3.65 4.25 1zvtA1 PRO 578 HA 0.01 0.02 0.49 -0.51 4.44 4.45 1zvtA1 PRO 578 HB2 0.01 0.02 0.10 -0.04 2.28 2.36 1zvtA1 PRO 578 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1zvtA1 PRO 578 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 1zvtA1 PRO 578 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1zvtA1 PRO 578 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 1zvtA1 PRO 578 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 1zvtA1 GLY 579 H 0.01 0.14 0.19 -0.55 8.43 8.23 1zvtA1 GLY 579 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 1zvtA1 GLY 579 HA3 0.01 0.06 0.32 -0.51 4.01 3.89 1zvtA1 ALA 580 H 0.02 0.46 -0.46 -0.55 8.40 7.87 1zvtA1 ALA 580 HA 0.03 0.03 0.45 -0.75 4.34 4.10 1zvtA1 ALA 580 HB3 0.04 -0.03 0.01 -0.04 1.41 1.39 1zvtA1 THR 581 H 0.02 0.07 0.28 -0.55 8.28 8.10 1zvtA1 THR 581 HA -0.01 0.22 0.87 -0.75 4.39 4.71 1zvtA1 THR 581 HB -0.02 0.09 0.01 -0.04 4.32 4.36 1zvtA1 THR 581 HG23 0.00 0.04 -0.09 -0.04 1.22 1.13 1zvtA1 VAL 582 H -0.03 0.21 0.10 -0.55 8.24 7.97 1zvtA1 VAL 582 HA 0.03 0.08 0.81 -0.75 4.13 4.29 1zvtA1 VAL 582 HB -0.06 0.00 0.13 -0.04 2.12 2.15 1zvtA1 VAL 582 HG13 0.09 0.01 -0.22 -0.04 0.97 0.81 1zvtA1 VAL 582 HG23 -0.17 -0.00 -0.12 -0.04 0.95 0.62 1zvtA1 ASP 583 H -0.03 0.49 0.35 -0.55 8.40 8.66 1zvtA1 ASP 583 HA -0.17 0.20 0.70 -0.75 4.63 4.60 1zvtA1 ASP 583 HB2 -0.45 0.07 -0.02 -0.04 2.71 2.27 1zvtA1 ASP 583 HB3 -0.64 0.02 0.00 -0.04 2.70 2.04 1zvtA1 HIS 584 H 0.04 0.28 0.24 -0.55 8.41 8.43 1zvtA1 HIS 584 HA 0.05 0.22 0.98 -0.75 4.63 5.12 1zvtA1 HIS 584 HB2 0.05 -0.09 0.02 -0.04 3.26 3.20 1zvtA1 HIS 584 HB3 0.03 0.05 0.04 -0.04 3.20 3.27 1zvtA1 HIS 584 HD2 0.02 0.03 -0.00 -0.04 6.97 6.97 1zvtA1 HIS 584 HE1 0.03 0.05 -0.24 -0.04 7.75 7.55 1zvtA1 MET 585 H 0.10 0.29 0.16 -0.55 8.47 8.47 1zvtA1 MET 585 HA -0.14 0.34 1.01 -0.75 4.52 4.97 1zvtA1 MET 585 HB2 0.11 -0.01 -0.20 -0.04 2.15 2.02 1zvtA1 MET 585 HB3 0.02 -0.03 -0.03 -0.04 2.03 1.95 1zvtA1 MET 585 HG2 -0.12 -0.05 -0.32 -0.04 2.63 2.10 1zvtA1 MET 585 HG3 -0.61 0.11 -0.06 -0.04 2.56 1.96 1zvtA1 MET 585 HE3 0.06 -0.01 -0.28 -0.04 2.10 1.83 1zvtA1 LEU 586 H -0.12 0.72 0.31 -0.55 8.37 8.74 1zvtA1 LEU 586 HA 0.01 0.17 0.88 -0.75 4.35 4.66 1zvtA1 LEU 586 HB2 0.23 -0.01 -0.08 -0.04 1.64 1.74 1zvtA1 LEU 586 HB3 0.22 -0.04 -0.13 -0.04 1.64 1.64 1zvtA1 LEU 586 HG 0.05 0.15 -0.19 -0.04 1.64 1.61 1zvtA1 LEU 586 HD13 0.06 -0.04 -0.41 -0.04 0.93 0.50 1zvtA1 LEU 586 HD23 0.09 -0.01 -0.20 -0.04 0.89 0.74 1zvtA1 MET 587 H -0.08 0.26 0.07 -0.55 8.47 8.18 1zvtA1 MET 587 HA -0.16 0.19 0.70 -0.75 4.52 4.49 1zvtA1 MET 587 HB2 -0.05 -0.06 -0.23 -0.04 2.15 1.78 1zvtA1 MET 587 HB3 -0.09 0.09 0.11 -0.04 2.03 2.09 1zvtA1 MET 587 HG2 -0.09 -0.07 -0.12 -0.04 2.63 2.31 1zvtA1 MET 587 HG3 -0.02 0.30 0.05 -0.04 2.56 2.85 1zvtA1 MET 587 HE3 0.04 -0.00 -0.26 -0.04 2.10 1.84 1zvtA1 GLU 588 H -1.51 0.31 0.12 -0.55 8.60 6.97 1zvtA1 GLU 588 HA -0.32 0.16 0.81 -0.75 4.29 4.19 1zvtA1 GLU 588 HB2 -0.71 0.05 -0.07 -0.04 2.09 1.31 1zvtA1 GLU 588 HB3 -0.24 -0.09 0.13 -0.04 1.99 1.75 1zvtA1 GLU 588 HG2 -0.24 -0.17 -0.49 -0.04 2.34 1.40 1zvtA1 GLU 588 HG3 -0.07 0.04 -0.13 -0.04 2.34 2.13 1zvtA1 SER 589 H -0.18 0.12 0.17 -0.55 8.46 8.02 1zvtA1 SER 589 HA -0.10 0.14 0.55 -0.75 4.49 4.33 1zvtA1 SER 589 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.00 1zvtA1 SER 589 HB3 -0.06 0.09 0.14 -0.04 3.93 4.06 1zvtA1 ASP 590 H 0.03 0.18 0.19 -0.55 8.40 8.25 1zvtA1 ASP 590 HA 0.28 0.13 0.27 -0.75 4.63 4.56 1zvtA1 ASP 590 HB2 0.06 -0.04 0.14 -0.04 2.71 2.83 1zvtA1 ASP 590 HB3 0.08 0.02 -0.00 -0.04 2.70 2.76 1zvtA1 ASP 591 H 0.04 0.04 -0.25 -0.55 8.40 7.68 1zvtA1 ASP 591 HA 0.06 0.15 0.54 -0.75 4.63 4.63 1zvtA1 ASP 591 HB2 0.03 0.05 0.11 -0.04 2.71 2.86 1zvtA1 ASP 591 HB3 0.03 -0.00 0.03 -0.04 2.70 2.72 1zvtA1 GLN 592 H 0.05 0.39 -0.42 -0.55 8.47 7.94 1zvtA1 GLN 592 HA 0.02 0.02 0.33 -0.75 4.36 3.97 1zvtA1 GLN 592 HB2 -0.04 -0.16 0.12 -0.04 2.15 2.03 1zvtA1 GLN 592 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1zvtA1 GLN 592 HG2 -0.04 -0.05 -0.03 -0.04 2.40 2.23 1zvtA1 GLN 592 HG3 0.02 0.19 -0.31 -0.04 2.39 2.25 1zvtA1 GLN 592 HE21 -0.00 0.11 0.04 -0.04 6.97 7.08 1zvtA1 GLN 592 HE22 0.01 0.30 0.10 -0.04 7.69 8.06 1zvtA1 LYS 593 H 0.03 0.10 0.25 -0.55 8.42 8.25 1zvtA1 LYS 593 HA 0.05 0.29 0.86 -0.75 4.32 4.77 1zvtA1 LYS 593 HB2 0.02 -0.01 0.13 -0.04 1.87 1.98 1zvtA1 LYS 593 HB3 0.03 0.05 0.04 -0.04 1.79 1.87 1zvtA1 LYS 593 HG2 0.03 0.04 0.09 -0.04 1.46 1.58 1zvtA1 LYS 593 HG3 0.03 -0.06 0.03 -0.04 1.46 1.41 1zvtA1 LYS 593 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 1zvtA1 LYS 593 HD3 0.05 0.15 -0.09 -0.04 1.68 1.75 1zvtA1 LYS 593 HE2 0.04 -0.02 -0.10 -0.04 2.99 2.88 1zvtA1 LYS 593 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 1zvtA1 LEU 594 H 0.04 0.69 0.40 -0.55 8.37 8.96 1zvtA1 LEU 594 HA 0.01 0.15 0.96 -0.75 4.35 4.71 1zvtA1 LEU 594 HB2 0.02 -0.04 -0.22 -0.04 1.64 1.35 1zvtA1 LEU 594 HB3 -0.00 0.04 -0.18 -0.04 1.64 1.45 1zvtA1 LEU 594 HG 0.10 0.06 -0.46 -0.04 1.64 1.30 1zvtA1 LEU 594 HD13 0.13 -0.00 -0.31 -0.04 0.93 0.71 1zvtA1 LEU 594 HD23 0.06 0.01 -0.24 -0.04 0.89 0.68 1zvtA1 LEU 595 H -0.04 0.76 0.30 -0.55 8.37 8.84 1zvtA1 LEU 595 HA -0.08 0.24 1.00 -0.75 4.35 4.76 1zvtA1 LEU 595 HB2 -0.04 -0.03 -0.04 -0.04 1.64 1.49 1zvtA1 LEU 595 HB3 -0.06 -0.03 0.13 -0.04 1.64 1.63 1zvtA1 LEU 595 HG -0.10 -0.00 -0.43 -0.04 1.64 1.07 1zvtA1 LEU 595 HD13 -0.05 0.04 -0.16 -0.04 0.93 0.71 1zvtA1 LEU 595 HD23 -0.07 -0.02 -0.21 -0.04 0.89 0.56 1zvtA1 MET 596 H -0.35 0.72 0.27 -0.55 8.47 8.55 1zvtA1 MET 596 HA -0.24 0.15 0.78 -0.75 4.52 4.45 1zvtA1 MET 596 HB2 -1.43 0.01 -0.02 -0.04 2.15 0.67 1zvtA1 MET 596 HB3 -0.52 0.02 -0.11 -0.04 2.03 1.39 1zvtA1 MET 596 HG2 -0.26 -0.05 -0.31 -0.04 2.63 1.97 1zvtA1 MET 596 HG3 -0.23 0.03 -0.22 -0.04 2.56 2.10 1zvtA1 MET 596 HE3 -0.10 0.01 -0.07 -0.04 2.10 1.89 1zvtA1 ALA 597 H -0.16 0.31 0.16 -0.55 8.40 8.17 1zvtA1 ALA 597 HA -0.07 0.20 0.84 -0.75 4.34 4.56 1zvtA1 ALA 597 HB3 -0.06 0.02 -0.19 -0.04 1.41 1.14 1zvtA1 SER 598 H 0.05 0.66 0.38 -0.55 8.46 9.00 1zvtA1 SER 598 HA 0.04 0.26 1.07 -0.75 4.49 5.10 1zvtA1 SER 598 HB2 0.05 -0.00 0.11 -0.04 3.95 4.07 1zvtA1 SER 598 HB3 0.06 0.12 -0.03 -0.04 3.93 4.03 1zvtA1 ASP 599 H 0.07 0.63 0.31 -0.55 8.40 8.87 1zvtA1 ASP 599 HA 0.03 0.14 0.52 -0.75 4.63 4.57 1zvtA1 ASP 599 HB2 0.06 0.04 0.22 -0.04 2.71 2.99 1zvtA1 ASP 599 HB3 0.07 0.12 0.08 -0.04 2.70 2.93 1zvtA1 ALA 600 H 0.09 0.07 -0.34 -0.55 8.40 7.67 1zvtA1 ALA 600 HA 0.09 0.14 0.71 -0.75 4.34 4.53 1zvtA1 ALA 600 HB3 0.16 0.01 0.04 -0.04 1.41 1.58 1zvtA1 GLY 601 H 0.08 0.50 -0.18 -0.55 8.43 8.28 1zvtA1 GLY 601 HA2 -0.02 0.03 0.25 -0.51 4.01 3.76 1zvtA1 GLY 601 HA3 -0.07 0.19 0.52 -0.51 4.01 4.13 1zvtA1 TYR 602 H 0.21 0.04 0.03 -0.55 8.29 8.02 1zvtA1 TYR 602 HA 0.05 0.21 0.81 -0.75 4.56 4.87 1zvtA1 TYR 602 HB2 0.04 -0.07 -0.02 -0.04 3.06 2.97 1zvtA1 TYR 602 HB3 0.06 0.18 -0.31 -0.04 2.98 2.88 1zvtA1 TYR 602 HD2 0.03 -0.02 -0.47 -0.04 7.15 6.65 1zvtA1 TYR 602 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 1zvtA1 GLY 603 H 0.17 0.64 0.26 -0.55 8.43 8.96 1zvtA1 GLY 603 HA2 0.09 0.07 0.31 -0.51 4.01 3.97 1zvtA1 GLY 603 HA3 -0.01 0.13 0.66 -0.51 4.01 4.28 1zvtA1 PHE 604 H -0.33 0.72 0.34 -0.55 8.34 8.52 1zvtA1 PHE 604 HA 0.04 0.17 0.65 -0.75 4.62 4.72 1zvtA1 PHE 604 HB2 0.03 0.06 0.09 -0.04 3.15 3.28 1zvtA1 PHE 604 HB3 0.04 -0.04 -0.17 -0.04 3.06 2.84 1zvtA1 PHE 604 HD2 0.02 0.07 -0.56 -0.04 7.28 6.77 1zvtA1 PHE 604 HE2 0.00 0.11 -0.31 -0.04 7.38 7.13 1zvtA1 PHE 604 HZ -0.01 0.12 -0.31 -0.04 7.32 7.08 1zvtA1 VAL 605 H 0.19 0.48 0.18 -0.55 8.24 8.55 1zvtA1 VAL 605 HA 0.04 0.27 1.07 -0.75 4.13 4.76 1zvtA1 VAL 605 HB 0.10 -0.03 0.07 -0.04 2.12 2.21 1zvtA1 VAL 605 HG13 0.06 -0.01 -0.03 -0.04 0.97 0.95 1zvtA1 VAL 605 HG23 0.06 -0.00 -0.06 -0.04 0.95 0.91 1zvtA1 CYS 606 H 0.08 0.55 0.36 -0.55 8.50 8.94 1zvtA1 CYS 606 HA 0.14 0.13 0.59 -0.75 4.58 4.68 1zvtA1 CYS 606 HB2 0.16 -0.12 0.25 -0.04 2.97 3.22 1zvtA1 CYS 606 HB3 0.45 0.18 -0.06 -0.04 2.97 3.49 1zvtA1 THR 607 H 0.08 0.13 0.17 -0.55 8.28 8.10 1zvtA1 THR 607 HA 0.08 0.41 0.92 -0.75 4.39 5.04 1zvtA1 THR 607 HB 0.09 0.06 0.05 -0.04 4.32 4.48 1zvtA1 THR 607 HG23 0.05 0.02 -0.13 -0.04 1.22 1.12 1zvtA1 PHE 608 H 0.21 0.44 0.07 -0.55 8.34 8.51 1zvtA1 PHE 608 HA 0.01 0.04 0.30 -0.75 4.62 4.21 1zvtA1 PHE 608 HB2 -0.00 0.01 0.01 -0.04 3.15 3.12 1zvtA1 PHE 608 HB3 0.00 0.09 0.03 -0.04 3.06 3.14 1zvtA1 PHE 608 HD2 -0.01 -0.03 -0.24 -0.04 7.28 6.97 1zvtA1 PHE 608 HE2 -0.02 0.02 -0.21 -0.04 7.38 7.12 1zvtA1 PHE 608 HZ -0.04 0.18 -0.11 -0.04 7.32 7.31 1zvtA1 ASN 609 H 0.14 0.45 -0.05 -0.55 8.53 8.52 1zvtA1 ASN 609 HA -0.03 0.03 0.39 -0.75 4.76 4.40 1zvtA1 ASN 609 HB2 0.08 0.03 0.13 -0.04 2.88 3.08 1zvtA1 ASN 609 HB3 0.04 -0.02 0.02 -0.04 2.79 2.78 1zvtA1 ASN 609 HD21 0.02 0.01 0.04 -0.04 7.03 7.05 1zvtA1 ASN 609 HD22 0.04 -0.03 0.08 -0.04 7.74 7.80 1zvtA1 ASP 610 H 0.00 0.25 -0.39 -0.55 8.40 7.71 1zvtA1 ASP 610 HA -0.02 0.03 0.37 -0.75 4.63 4.25 1zvtA1 ASP 610 HB2 0.05 0.18 0.10 -0.04 2.71 3.00 1zvtA1 ASP 610 HB3 0.03 0.20 0.13 -0.04 2.70 3.02 1zvtA1 LEU 611 H -0.17 0.42 -0.42 -0.55 8.37 7.65 1zvtA1 LEU 611 HA -0.08 0.11 0.57 -0.75 4.35 4.19 1zvtA1 LEU 611 HB2 -0.39 0.17 0.02 -0.04 1.64 1.41 1zvtA1 LEU 611 HB3 -0.22 -0.09 -0.08 -0.04 1.64 1.21 1zvtA1 LEU 611 HG -0.04 -0.00 -0.11 -0.04 1.64 1.45 1zvtA1 LEU 611 HD13 -0.01 -0.02 -0.24 -0.04 0.93 0.62 1zvtA1 LEU 611 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.61 1zvtA1 VAL 612 H -0.18 0.43 -0.35 -0.55 8.24 7.59 1zvtA1 VAL 612 HA -0.15 -0.01 0.18 -0.75 4.13 3.40 1zvtA1 VAL 612 HB -0.09 0.13 0.19 -0.04 2.12 2.31 1zvtA1 VAL 612 HG13 -0.02 -0.04 -0.16 -0.04 0.97 0.71 1zvtA1 VAL 612 HG23 -0.31 0.03 -0.11 -0.04 0.95 0.53 1zvtA1 ALA 613 H -0.04 0.21 0.07 -0.55 8.40 8.10 1zvtA1 ALA 613 HA -0.03 0.10 0.80 -0.75 4.34 4.46 1zvtA1 ALA 613 HB3 -0.07 0.05 -0.01 -0.04 1.41 1.34 1zvtA1 ARG 614 H 0.00 0.15 0.08 -0.55 8.46 8.14 1zvtA1 ARG 614 HA 0.05 0.31 0.53 -0.75 4.34 4.48 1zvtA1 ARG 614 HB2 0.02 -0.03 0.04 -0.04 1.90 1.89 1zvtA1 ARG 614 HB3 0.03 0.02 0.09 -0.04 1.80 1.90 1zvtA1 ARG 614 HG2 0.03 0.03 -0.16 -0.04 1.67 1.54 1zvtA1 ARG 614 HG3 0.01 -0.05 -0.16 -0.04 1.67 1.43 1zvtA1 ARG 614 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.15 1zvtA1 ARG 614 HD3 0.03 -0.00 -0.05 -0.04 3.22 3.15 1zvtA1 ASN 615 H 0.02 -0.02 -0.15 -0.55 8.53 7.83 1zvtA1 ASN 615 HA 0.03 0.11 0.63 -0.75 4.76 4.78 1zvtA1 ASN 615 HB2 0.02 -0.06 0.10 -0.04 2.88 2.90 1zvtA1 ASN 615 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 1zvtA1 ASN 615 HD21 -0.02 0.64 -0.06 -0.04 7.03 7.54 1zvtA1 ASN 615 HD22 0.01 -0.15 -0.08 -0.04 7.74 7.47 1zvtA1 ARG 616 H 0.04 0.10 0.19 -0.55 8.46 8.23 1zvtA1 ARG 616 HA 0.08 0.26 0.26 -0.75 4.34 4.19 1zvtA1 ARG 616 HB2 0.02 -0.01 0.16 -0.04 1.90 2.03 1zvtA1 ARG 616 HB3 0.03 -0.05 0.07 -0.04 1.80 1.81 1zvtA1 ARG 616 HG2 0.01 -0.17 -0.13 -0.04 1.67 1.34 1zvtA1 ARG 616 HG3 0.00 0.35 -0.01 -0.04 1.67 1.96 1zvtA1 ARG 616 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.09 1zvtA1 ARG 616 HD3 -0.00 -0.06 -0.12 -0.04 3.22 3.00 1zvtA1 ALA 617 H 0.06 0.00 -0.14 -0.55 8.40 7.77 1zvtA1 ALA 617 HA 0.19 0.21 0.64 -0.75 4.34 4.63 1zvtA1 ALA 617 HB3 0.04 -0.01 0.05 -0.04 1.41 1.44 1zvtA1 GLY 618 H 0.08 0.32 -0.51 -0.55 8.43 7.77 1zvtA1 GLY 618 HA2 -0.11 0.04 0.37 -0.51 4.01 3.79 1zvtA1 GLY 618 HA3 -0.71 0.13 0.42 -0.51 4.01 3.35 1zvtA1 LYS 619 H -0.34 0.59 0.40 -0.55 8.42 8.51 1zvtA1 LYS 619 HA -0.10 0.09 0.85 -0.75 4.32 4.40 1zvtA1 LYS 619 HB2 -0.08 -0.04 -0.10 -0.04 1.87 1.62 1zvtA1 LYS 619 HB3 -0.11 0.07 0.03 -0.04 1.79 1.74 1zvtA1 LYS 619 HG2 -0.06 -0.08 -0.69 -0.04 1.46 0.60 1zvtA1 LYS 619 HG3 -0.05 -0.03 -0.11 -0.04 1.46 1.22 1zvtA1 LYS 619 HD2 -0.05 -0.10 -0.08 -0.04 1.69 1.43 1zvtA1 LYS 619 HD3 -0.05 0.10 -0.08 -0.04 1.68 1.60 1zvtA1 LYS 619 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.92 1zvtA1 LYS 619 HE3 -0.04 -0.10 -0.01 -0.04 2.99 2.79 1zvtA1 ALA 620 H -0.06 0.13 0.10 -0.55 8.40 8.02 1zvtA1 ALA 620 HA -0.04 0.07 0.63 -0.75 4.34 4.24 1zvtA1 ALA 620 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 1zvtA1 LEU 621 H -0.00 0.45 0.33 -0.55 8.37 8.60 1zvtA1 LEU 621 HA 0.03 0.16 0.78 -0.75 4.35 4.56 1zvtA1 LEU 621 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.59 1zvtA1 LEU 621 HB3 0.03 0.17 0.16 -0.04 1.64 1.96 1zvtA1 LEU 621 HG 0.22 -0.03 -0.42 -0.04 1.64 1.37 1zvtA1 LEU 621 HD13 0.17 0.01 -0.13 -0.04 0.93 0.94 1zvtA1 LEU 621 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.70 1zvtA1 ILE 622 H 0.07 0.54 0.24 -0.55 8.25 8.56 1zvtA1 ILE 622 HA 0.23 0.34 0.86 -0.75 4.18 4.86 1zvtA1 ILE 622 HB 0.14 -0.02 -0.16 -0.04 1.89 1.82 1zvtA1 ILE 622 HG12 0.07 -0.05 -0.40 -0.04 1.49 1.07 1zvtA1 ILE 622 HG13 0.20 0.19 -0.04 -0.04 1.21 1.52 1zvtA1 ILE 622 HG23 0.04 -0.00 -0.02 -0.04 0.93 0.91 1zvtA1 ILE 622 HD13 -0.03 -0.00 -0.33 -0.04 0.88 0.48 1zvtA1 THR 623 H 0.08 0.39 -0.30 -0.55 8.28 7.90 1zvtA1 THR 623 HA 0.01 0.13 0.62 -0.75 4.39 4.40 1zvtA1 THR 623 HB -0.01 -0.08 -0.11 -0.04 4.32 4.08 1zvtA1 THR 623 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.98 1zvtA1 LEU 624 H -0.00 0.21 0.11 -0.55 8.37 8.14 1zvtA1 LEU 624 HA 0.00 0.13 0.70 -0.75 4.35 4.43 1zvtA1 LEU 624 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 1zvtA1 LEU 624 HB3 -0.04 0.04 -0.13 -0.04 1.64 1.47 1zvtA1 LEU 624 HG 0.02 0.13 -0.22 -0.04 1.64 1.52 1zvtA1 LEU 624 HD13 -0.00 0.03 -0.14 -0.04 0.93 0.78 1zvtA1 LEU 624 HD23 0.03 -0.02 -0.40 -0.04 0.89 0.45 1zvtA1 PRO 625 HA -0.05 0.05 0.51 -0.51 4.44 4.44 1zvtA1 PRO 625 HB2 -0.01 0.07 -0.07 -0.04 2.28 2.23 1zvtA1 PRO 625 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 1zvtA1 PRO 625 HG2 -0.03 0.01 0.03 -0.04 2.03 1.99 1zvtA1 PRO 625 HG3 -0.15 0.04 0.02 -0.04 2.03 1.90 1zvtA1 PRO 625 HD2 0.01 -0.02 0.17 -0.04 3.68 3.80 1zvtA1 PRO 625 HD3 -0.03 0.40 0.21 -0.04 3.65 4.19 1zvtA1 GLU 626 H -0.03 0.06 0.12 -0.55 8.60 8.20 1zvtA1 GLU 626 HA -0.03 0.03 0.38 -0.75 4.29 3.91 1zvtA1 GLU 626 HB2 -0.02 -0.04 0.16 -0.04 2.09 2.15 1zvtA1 GLU 626 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.08 1zvtA1 GLU 626 HG2 -0.01 0.12 -0.11 -0.04 2.34 2.29 1zvtA1 GLU 626 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.33 1zvtA1 ASN 627 H -0.06 0.10 0.22 -0.55 8.53 8.24 1zvtA1 ASN 627 HA -0.11 -0.00 0.35 -0.75 4.76 4.25 1zvtA1 ASN 627 HB2 -0.01 0.24 0.03 -0.04 2.88 3.10 1zvtA1 ASN 627 HB3 -0.01 -0.01 0.20 -0.04 2.79 2.93 1zvtA1 ASN 627 HD21 0.00 -0.13 -0.02 -0.04 7.03 6.84 1zvtA1 ASN 627 HD22 0.00 0.55 0.06 -0.04 7.74 8.31 1zvtA1 ALA 628 H -0.11 0.45 -0.36 -0.55 8.40 7.83 1zvtA1 ALA 628 HA -0.09 0.13 0.60 -0.75 4.34 4.22 1zvtA1 ALA 628 HB3 -0.02 -0.06 -0.03 -0.04 1.41 1.26 1zvtA1 HIS 629 H 0.07 0.03 0.23 -0.55 8.41 8.19 1zvtA1 HIS 629 HA 0.04 0.26 0.88 -0.75 4.63 5.05 1zvtA1 HIS 629 HB2 0.03 -0.03 -0.01 -0.04 3.26 3.21 1zvtA1 HIS 629 HB3 0.04 0.06 0.09 -0.04 3.20 3.35 1zvtA1 HIS 629 HD2 0.02 -0.01 -0.00 -0.04 6.97 6.93 1zvtA1 HIS 629 HE1 0.01 0.04 0.01 -0.04 7.75 7.77 1zvtA1 VAL 630 H 0.15 0.20 0.16 -0.55 8.24 8.21 1zvtA1 VAL 630 HA 0.05 0.08 0.62 -0.75 4.13 4.14 1zvtA1 VAL 630 HB 0.20 -0.03 0.05 -0.04 2.12 2.30 1zvtA1 VAL 630 HG13 -0.01 0.09 -0.06 -0.04 0.97 0.96 1zvtA1 VAL 630 HG23 0.09 0.03 -0.05 -0.04 0.95 0.98 1zvtA1 MET 631 H -0.02 0.62 0.27 -0.55 8.47 8.80 1zvtA1 MET 631 HA 0.00 0.12 0.56 -0.75 4.52 4.45 1zvtA1 MET 631 HB2 -0.08 -0.05 -0.14 -0.04 2.15 1.83 1zvtA1 MET 631 HB3 -0.07 0.09 -0.10 -0.04 2.03 1.91 1zvtA1 MET 631 HG2 -0.01 -0.13 -0.57 -0.04 2.63 1.87 1zvtA1 MET 631 HG3 -0.05 -0.04 -0.32 -0.04 2.56 2.12 1zvtA1 MET 631 HE3 -0.07 0.01 -0.37 -0.04 2.10 1.63 1zvtA1 PRO 632 HA -0.54 0.07 0.49 -0.51 4.44 3.95 1zvtA1 PRO 632 HB2 -0.04 0.01 0.08 -0.04 2.28 2.29 1zvtA1 PRO 632 HB3 0.02 0.02 0.10 -0.04 2.02 2.13 1zvtA1 PRO 632 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 1zvtA1 PRO 632 HG3 0.11 0.05 0.08 -0.04 2.03 2.23 1zvtA1 PRO 632 HD2 -0.05 0.04 0.15 -0.04 3.68 3.78 1zvtA1 PRO 632 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 1zvtA1 PRO 633 HA -0.14 0.22 0.49 -0.51 4.44 4.51 1zvtA1 PRO 633 HB2 -0.06 -0.06 -0.11 -0.04 2.28 2.00 1zvtA1 PRO 633 HB3 -0.08 -0.01 -0.07 -0.04 2.02 1.82 1zvtA1 PRO 633 HG2 -0.12 -0.05 -0.04 -0.04 2.03 1.78 1zvtA1 PRO 633 HG3 -0.20 0.05 0.03 -0.04 2.03 1.87 1zvtA1 PRO 633 HD2 -0.40 0.02 0.16 -0.04 3.68 3.41 1zvtA1 PRO 633 HD3 -1.00 0.24 0.22 -0.04 3.65 3.07 1zvtA1 VAL 634 H -0.07 0.44 0.26 -0.55 8.24 8.32 1zvtA1 VAL 634 HA -0.02 0.19 0.97 -0.75 4.13 4.52 1zvtA1 VAL 634 HB -0.04 -0.10 0.05 -0.04 2.12 1.99 1zvtA1 VAL 634 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1zvtA1 VAL 634 HG23 -0.04 0.06 -0.12 -0.04 0.95 0.80 1zvtA1 VAL 635 H -0.00 0.19 0.11 -0.55 8.24 7.99 1zvtA1 VAL 635 HA 0.00 0.13 0.66 -0.75 4.13 4.17 1zvtA1 VAL 635 HB -0.01 -0.01 0.14 -0.04 2.12 2.20 1zvtA1 VAL 635 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.74 1zvtA1 VAL 635 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.89 1zvtA1 ILE 636 H 0.01 0.68 0.22 -0.55 8.25 8.61 1zvtA1 ILE 636 HA -0.00 0.08 0.61 -0.75 4.18 4.12 1zvtA1 ILE 636 HB 0.01 0.01 -0.10 -0.04 1.89 1.77 1zvtA1 ILE 636 HG12 -0.00 -0.00 -0.20 -0.04 1.49 1.24 1zvtA1 ILE 636 HG13 -0.01 0.05 -0.27 -0.04 1.21 0.94 1zvtA1 ILE 636 HG23 0.01 -0.03 -0.35 -0.04 0.93 0.52 1zvtA1 ILE 636 HD13 0.01 0.00 -0.29 -0.04 0.88 0.56 1zvtA1 GLU 637 H -0.00 0.19 0.11 -0.55 8.60 8.35 1zvtA1 GLU 637 HA -0.00 0.10 0.32 -0.75 4.29 3.95 1zvtA1 GLU 637 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.12 1zvtA1 GLU 637 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.94 1zvtA1 GLU 637 HG2 -0.01 0.13 -0.03 -0.04 2.34 2.39 1zvtA1 GLU 637 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1zvtA1 ASP 638 H 0.00 0.15 -0.03 -0.55 8.40 7.98 1zvtA1 ASP 638 HA 0.00 0.17 0.75 -0.75 4.63 4.81 1zvtA1 ASP 638 HB2 -0.00 0.12 -0.12 -0.04 2.71 2.67 1zvtA1 ASP 638 HB3 0.00 -0.00 0.00 -0.04 2.70 2.66 1zvtA1 ALA 639 H 0.01 0.21 0.09 -0.55 8.40 8.16 1zvtA1 ALA 639 HA 0.02 0.12 0.27 -0.75 4.34 3.99 1zvtA1 ALA 639 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1zvtA1 SER 640 H 0.01 -0.00 -0.42 -0.55 8.46 7.50 1zvtA1 SER 640 HA 0.02 0.16 0.67 -0.75 4.49 4.58 1zvtA1 SER 640 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 1zvtA1 SER 640 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 1zvtA1 ASP 641 H 0.01 0.41 -0.31 -0.55 8.40 7.96 1zvtA1 ASP 641 HA -0.00 0.04 0.43 -0.75 4.63 4.33 1zvtA1 ASP 641 HB2 -0.00 0.08 0.01 -0.04 2.71 2.76 1zvtA1 ASP 641 HB3 -0.01 0.06 -0.14 -0.04 2.70 2.56 1zvtA1 MET 642 H -0.02 0.89 0.42 -0.55 8.47 9.21 1zvtA1 MET 642 HA -0.04 0.03 0.84 -0.75 4.52 4.60 1zvtA1 MET 642 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.11 1zvtA1 MET 642 HB3 -0.05 0.07 -0.10 -0.04 2.03 1.91 1zvtA1 MET 642 HG2 -0.01 -0.03 -0.00 -0.04 2.63 2.55 1zvtA1 MET 642 HG3 -0.01 0.01 -0.10 -0.04 2.56 2.42 1zvtA1 MET 642 HE3 0.02 0.02 -0.22 -0.04 2.10 1.87 1zvtA1 LEU 643 H -0.24 0.64 0.33 -0.55 8.37 8.56 1zvtA1 LEU 643 HA -0.14 0.28 0.94 -0.75 4.35 4.68 1zvtA1 LEU 643 HB2 -0.26 -0.07 0.05 -0.04 1.64 1.32 1zvtA1 LEU 643 HB3 -0.90 0.04 0.09 -0.04 1.64 0.83 1zvtA1 LEU 643 HG -0.20 0.09 -0.06 -0.04 1.64 1.42 1zvtA1 LEU 643 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.66 1zvtA1 LEU 643 HD23 -0.52 -0.01 -0.39 -0.04 0.89 -0.08 1zvtA1 LEU 644 H -0.07 0.63 0.25 -0.55 8.37 8.63 1zvtA1 LEU 644 HA -0.09 0.29 0.99 -0.75 4.35 4.78 1zvtA1 LEU 644 HB2 0.02 0.00 -0.19 -0.04 1.64 1.42 1zvtA1 LEU 644 HB3 0.19 -0.09 -0.00 -0.04 1.64 1.69 1zvtA1 LEU 644 HG 0.12 0.00 -0.37 -0.04 1.64 1.35 1zvtA1 LEU 644 HD13 0.01 0.04 -0.16 -0.04 0.93 0.78 1zvtA1 LEU 644 HD23 0.12 -0.02 -0.18 -0.04 0.89 0.77 1zvtA1 ALA 645 H -0.06 0.72 0.30 -0.55 8.40 8.81 1zvtA1 ALA 645 HA -0.13 0.27 1.06 -0.75 4.34 4.79 1zvtA1 ALA 645 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.26 1zvtA1 ILE 646 H -0.10 0.63 0.30 -0.55 8.25 8.53 1zvtA1 ILE 646 HA -0.01 0.37 1.03 -0.75 4.18 4.82 1zvtA1 ILE 646 HB -0.03 -0.10 0.06 -0.04 1.89 1.78 1zvtA1 ILE 646 HG12 0.04 0.06 -0.20 -0.04 1.49 1.36 1zvtA1 ILE 646 HG13 0.03 -0.07 -0.51 -0.04 1.21 0.62 1zvtA1 ILE 646 HG23 0.02 0.04 -0.15 -0.04 0.93 0.80 1zvtA1 ILE 646 HD13 0.16 -0.01 -0.18 -0.04 0.88 0.81 1zvtA1 THR 647 H -0.00 0.64 0.29 -0.55 8.28 8.66 1zvtA1 THR 647 HA -0.01 0.11 1.06 -0.75 4.39 4.79 1zvtA1 THR 647 HB 0.00 -0.02 0.22 -0.04 4.32 4.48 1zvtA1 THR 647 HG23 -0.00 0.08 -0.10 -0.04 1.22 1.16 1zvtA1 GLN 648 H 0.00 0.65 0.37 -0.55 8.47 8.95 1zvtA1 GLN 648 HA 0.00 0.07 0.41 -0.75 4.36 4.08 1zvtA1 GLN 648 HB2 0.01 0.07 -0.00 -0.04 2.15 2.18 1zvtA1 GLN 648 HB3 0.01 -0.16 0.11 -0.04 2.02 1.94 1zvtA1 GLN 648 HG2 0.01 0.02 -0.15 -0.04 2.40 2.23 1zvtA1 GLN 648 HG3 0.01 -0.02 0.00 -0.04 2.39 2.33 1zvtA1 GLN 648 HE21 0.02 0.47 -0.13 -0.04 6.97 7.29 1zvtA1 GLN 648 HE22 0.01 -0.06 -0.14 -0.04 7.69 7.46 1zvtA1 ALA 649 H 0.01 -0.02 -0.12 -0.55 8.40 7.72 1zvtA1 ALA 649 HA 0.01 0.15 0.51 -0.75 4.34 4.25 1zvtA1 ALA 649 HB3 0.01 0.00 0.06 -0.04 1.41 1.43 1zvtA1 GLY 650 H 0.01 0.14 -0.41 -0.55 8.43 7.62 1zvtA1 GLY 650 HA2 0.01 0.24 0.32 -0.51 4.01 4.07 1zvtA1 GLY 650 HA3 0.01 0.12 0.72 -0.51 4.01 4.35 1zvtA1 ARG 651 H 0.01 -0.09 0.03 -0.55 8.46 7.86 1zvtA1 ARG 651 HA 0.01 0.36 0.70 -0.75 4.34 4.65 1zvtA1 ARG 651 HB2 0.01 -0.06 -0.01 -0.04 1.90 1.79 1zvtA1 ARG 651 HB3 0.01 0.03 -0.32 -0.04 1.80 1.48 1zvtA1 ARG 651 HG2 0.01 -0.05 -0.42 -0.04 1.67 1.17 1zvtA1 ARG 651 HG3 0.01 -0.12 -0.27 -0.04 1.67 1.24 1zvtA1 ARG 651 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.08 1zvtA1 ARG 651 HD3 0.01 0.24 -0.32 -0.04 3.22 3.10 1zvtA1 MET 652 H 0.01 0.45 0.28 -0.55 8.47 8.66 1zvtA1 MET 652 HA 0.01 0.38 1.11 -0.75 4.52 5.26 1zvtA1 MET 652 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 1zvtA1 MET 652 HB3 0.02 0.01 -0.01 -0.04 2.03 2.00 1zvtA1 MET 652 HG2 0.02 0.02 -0.13 -0.04 2.63 2.50 1zvtA1 MET 652 HG3 0.02 0.04 -0.27 -0.04 2.56 2.31 1zvtA1 MET 652 HE3 0.03 0.00 -0.14 -0.04 2.10 1.95 1zvtA1 LEU 653 H 0.01 0.61 0.31 -0.55 8.37 8.75 1zvtA1 LEU 653 HA 0.05 0.34 0.83 -0.75 4.35 4.82 1zvtA1 LEU 653 HB2 0.06 -0.07 -0.23 -0.04 1.64 1.36 1zvtA1 LEU 653 HB3 0.07 -0.05 -0.04 -0.04 1.64 1.59 1zvtA1 LEU 653 HG 0.28 0.03 -0.39 -0.04 1.64 1.52 1zvtA1 LEU 653 HD13 0.09 -0.00 -0.14 -0.04 0.93 0.84 1zvtA1 LEU 653 HD23 0.18 0.05 -0.13 -0.04 0.89 0.94 1zvtA1 MET 654 H 0.06 0.51 0.26 -0.55 8.47 8.75 1zvtA1 MET 654 HA -0.13 0.38 1.10 -0.75 4.52 5.11 1zvtA1 MET 654 HB2 -0.01 -0.06 -0.16 -0.04 2.15 1.88 1zvtA1 MET 654 HB3 0.01 -0.02 -0.07 -0.04 2.03 1.91 1zvtA1 MET 654 HG2 -0.03 -0.07 -0.22 -0.04 2.63 2.27 1zvtA1 MET 654 HG3 -0.08 0.20 -0.09 -0.04 2.56 2.56 1zvtA1 MET 654 HE3 0.00 0.02 -0.25 -0.04 2.10 1.83 1zvtA1 PHE 655 H -0.42 0.57 0.32 -0.55 8.34 8.26 1zvtA1 PHE 655 HA 0.00 0.09 0.54 -0.75 4.62 4.50 1zvtA1 PHE 655 HB2 0.00 -0.03 0.20 -0.04 3.15 3.28 1zvtA1 PHE 655 HB3 -0.00 0.33 0.07 -0.04 3.06 3.42 1zvtA1 PHE 655 HD2 -0.00 0.15 -0.36 -0.04 7.28 7.03 1zvtA1 PHE 655 HE2 -0.01 0.07 -0.10 -0.04 7.38 7.30 1zvtA1 PHE 655 HZ -0.02 -0.00 -0.04 -0.04 7.32 7.21 1zvtA1 PRO 656 HA 0.03 0.17 0.57 -0.51 4.44 4.70 1zvtA1 PRO 656 HB2 0.11 -0.09 0.10 -0.04 2.28 2.36 1zvtA1 PRO 656 HB3 0.06 0.12 0.12 -0.04 2.02 2.27 1zvtA1 PRO 656 HG2 0.07 0.03 0.10 -0.04 2.03 2.19 1zvtA1 PRO 656 HG3 0.06 0.08 0.09 -0.04 2.03 2.22 1zvtA1 PRO 656 HD2 0.20 0.08 0.23 -0.04 3.68 4.15 1zvtA1 PRO 656 HD3 0.15 0.16 0.25 -0.04 3.65 4.16 1zvtA1 VAL 657 H 0.01 0.67 0.32 -0.55 8.24 8.69 1zvtA1 VAL 657 HA 0.05 0.07 0.37 -0.75 4.13 3.86 1zvtA1 VAL 657 HB -0.04 -0.02 -0.12 -0.04 2.12 1.90 1zvtA1 VAL 657 HG13 0.01 0.05 -0.13 -0.04 0.97 0.86 1zvtA1 VAL 657 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 1zvtA1 SER 658 H 0.06 0.15 -0.22 -0.55 8.46 7.91 1zvtA1 SER 658 HA 0.06 0.08 0.45 -0.75 4.49 4.33 1zvtA1 SER 658 HB2 0.04 -0.03 0.03 -0.04 3.95 3.95 1zvtA1 SER 658 HB3 0.04 0.09 0.11 -0.04 3.93 4.14 1zvtA1 ASP 659 H 0.17 0.48 -0.41 -0.55 8.40 8.09 1zvtA1 ASP 659 HA 0.03 0.01 0.49 -0.75 4.63 4.40 1zvtA1 ASP 659 HB2 0.26 0.25 0.07 -0.04 2.71 3.24 1zvtA1 ASP 659 HB3 -0.16 -0.06 0.04 -0.04 2.70 2.48 1zvtA1 LEU 660 H 0.17 0.43 -0.32 -0.55 8.37 8.10 1zvtA1 LEU 660 HA 0.07 0.13 0.65 -0.75 4.35 4.45 1zvtA1 LEU 660 HB2 0.28 -0.06 -0.00 -0.04 1.64 1.82 1zvtA1 LEU 660 HB3 0.13 0.07 0.09 -0.04 1.64 1.89 1zvtA1 LEU 660 HG 0.13 0.06 -0.19 -0.04 1.64 1.60 1zvtA1 LEU 660 HD13 0.12 0.03 -0.13 -0.04 0.93 0.91 1zvtA1 LEU 660 HD23 0.09 -0.03 -0.28 -0.04 0.89 0.62 1zvtA1 PRO 661 HA 0.05 0.02 0.38 -0.51 4.44 4.38 1zvtA1 PRO 661 HB2 0.05 -0.03 0.01 -0.04 2.28 2.28 1zvtA1 PRO 661 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1zvtA1 PRO 661 HG2 0.03 -0.03 0.09 -0.04 2.03 2.07 1zvtA1 PRO 661 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1zvtA1 PRO 661 HD2 0.06 0.03 0.20 -0.04 3.68 3.94 1zvtA1 PRO 661 HD3 0.02 0.35 0.36 -0.04 3.65 4.34 1zvtA1 GLN 662 H 0.05 0.07 0.22 -0.55 8.47 8.26 1zvtA1 GLN 662 HA 0.13 0.25 0.93 -0.75 4.36 4.91 1zvtA1 GLN 662 HB2 0.06 0.00 0.11 -0.04 2.15 2.28 1zvtA1 GLN 662 HB3 0.04 -0.09 0.15 -0.04 2.02 2.08 1zvtA1 GLN 662 HG2 0.04 -0.07 -0.21 -0.04 2.40 2.13 1zvtA1 GLN 662 HG3 0.09 0.28 -0.07 -0.04 2.39 2.65 1zvtA1 GLN 662 HE21 0.04 -0.04 -0.11 -0.04 6.97 6.82 1zvtA1 GLN 662 HE22 0.05 -0.02 -0.12 -0.04 7.69 7.56 1zvtA1 LEU 663 H 0.15 0.71 0.37 -0.55 8.37 9.05 1zvtA1 LEU 663 HA -0.09 0.09 0.72 -0.75 4.35 4.31 1zvtA1 LEU 663 HB2 -0.69 0.02 -0.08 -0.04 1.64 0.86 1zvtA1 LEU 663 HB3 -0.45 -0.02 0.15 -0.04 1.64 1.27 1zvtA1 LEU 663 HG -0.03 0.03 -0.49 -0.04 1.64 1.12 1zvtA1 LEU 663 HD13 -0.13 0.01 -0.09 -0.04 0.93 0.68 1zvtA1 LEU 663 HD23 -0.08 0.02 0.05 -0.04 0.89 0.85 1zvtA1 SER 664 H -0.18 0.12 0.19 -0.55 8.46 8.04 1zvtA1 SER 664 HA -0.02 0.14 0.90 -0.75 4.49 4.75 1zvtA1 SER 664 HB2 -0.04 0.04 0.12 -0.04 3.95 4.03 1zvtA1 SER 664 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.85 1zvtA1 LYS 665 H -0.43 0.12 0.13 -0.55 8.42 7.68 1zvtA1 LYS 665 HA -0.27 0.27 0.32 -0.75 4.32 3.89 1zvtA1 LYS 665 HB2 -0.07 0.10 0.22 -0.04 1.87 2.09 1zvtA1 LYS 665 HB3 -0.08 0.23 0.13 -0.04 1.79 2.02 1zvtA1 LYS 665 HG2 -0.13 -0.18 -0.20 -0.04 1.46 0.91 1zvtA1 LYS 665 HG3 -0.12 -0.06 -0.31 -0.04 1.46 0.93 1zvtA1 LYS 665 HD2 -0.06 0.13 -0.01 -0.04 1.69 1.71 1zvtA1 LYS 665 HD3 -0.06 0.02 -0.07 -0.04 1.68 1.53 1zvtA1 LYS 665 HE2 -0.06 -0.03 -0.06 -0.04 2.99 2.80 1zvtA1 LYS 665 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1zvtA1 GLY 666 H -0.06 0.55 0.12 -0.55 8.43 8.50 1zvtA1 GLY 666 HA2 -0.06 0.02 0.20 -0.51 4.01 3.65 1zvtA1 GLY 666 HA3 -0.14 0.11 0.78 -0.51 4.01 4.25 1zvtA1 LYS 667 H -0.03 0.14 0.13 -0.55 8.42 8.10 1zvtA1 LYS 667 HA 0.05 0.20 0.60 -0.75 4.32 4.41 1zvtA1 LYS 667 HB2 -0.07 -0.07 0.08 -0.04 1.87 1.77 1zvtA1 LYS 667 HB3 -0.06 0.03 0.10 -0.04 1.79 1.83 1zvtA1 LYS 667 HG2 -0.19 0.03 -0.21 -0.04 1.46 1.05 1zvtA1 LYS 667 HG3 -0.18 0.05 -0.00 -0.04 1.46 1.29 1zvtA1 LYS 667 HD2 -0.23 -0.06 -0.03 -0.04 1.69 1.33 1zvtA1 LYS 667 HD3 -0.30 0.06 -0.04 -0.04 1.68 1.35 1zvtA1 LYS 667 HE2 -2.06 0.01 -0.10 -0.04 2.99 0.80 1zvtA1 LYS 667 HE3 -0.59 -0.03 -0.05 -0.04 2.99 2.28 1zvtA1 GLY 668 H 0.05 -0.05 -0.23 -0.55 8.43 7.65 1zvtA1 GLY 668 HA2 0.22 0.04 0.12 -0.51 4.01 3.87 1zvtA1 GLY 668 HA3 0.36 0.15 0.55 -0.51 4.01 4.56 1zvtA1 ASN 669 H 0.20 0.61 0.28 -0.55 8.53 9.07 1zvtA1 ASN 669 HA 0.21 0.11 0.83 -0.75 4.76 5.16 1zvtA1 ASN 669 HB2 0.09 0.10 0.11 -0.04 2.88 3.14 1zvtA1 ASN 669 HB3 0.06 0.00 0.11 -0.04 2.79 2.91 1zvtA1 ASN 669 HD21 0.04 -0.03 -0.05 -0.04 7.03 6.95 1zvtA1 ASN 669 HD22 0.08 0.11 0.04 -0.04 7.74 7.93 1zvtA1 LYS 670 H 0.05 0.08 0.11 -0.55 8.42 8.10 1zvtA1 LYS 670 HA -0.59 0.13 0.45 -0.75 4.32 3.56 1zvtA1 LYS 670 HB2 -0.19 -0.05 0.07 -0.04 1.87 1.66 1zvtA1 LYS 670 HB3 -0.12 -0.01 0.03 -0.04 1.79 1.65 1zvtA1 LYS 670 HG2 -0.19 -0.07 -0.50 -0.04 1.46 0.66 1zvtA1 LYS 670 HG3 -0.51 0.13 -0.10 -0.04 1.46 0.94 1zvtA1 LYS 670 HD2 -0.09 0.02 -0.07 -0.04 1.69 1.51 1zvtA1 LYS 670 HD3 -0.11 -0.02 -0.20 -0.04 1.68 1.31 1zvtA1 LYS 670 HE2 -0.10 0.02 -0.04 -0.04 2.99 2.83 1zvtA1 LYS 670 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1zvtA1 ILE 671 H -0.18 0.77 0.42 -0.55 8.25 8.71 1zvtA1 ILE 671 HA 0.14 0.08 0.69 -0.75 4.18 4.34 1zvtA1 ILE 671 HB -0.01 0.05 0.01 -0.04 1.89 1.91 1zvtA1 ILE 671 HG12 0.15 -0.01 -0.14 -0.04 1.49 1.44 1zvtA1 ILE 671 HG13 0.05 0.07 -0.17 -0.04 1.21 1.12 1zvtA1 ILE 671 HG23 0.11 -0.01 -0.24 -0.04 0.93 0.74 1zvtA1 ILE 671 HD13 0.01 -0.01 -0.32 -0.04 0.88 0.52 1zvtA1 ILE 672 H -0.09 0.42 0.21 -0.55 8.25 8.24 1zvtA1 ILE 672 HA 0.01 0.19 0.65 -0.75 4.18 4.27 1zvtA1 ILE 672 HB 0.05 0.01 -0.28 -0.04 1.89 1.62 1zvtA1 ILE 672 HG12 -0.01 0.04 -0.34 -0.04 1.49 1.15 1zvtA1 ILE 672 HG13 0.02 0.18 -0.15 -0.04 1.21 1.21 1zvtA1 ILE 672 HG23 -0.02 -0.03 -0.16 -0.04 0.93 0.67 1zvtA1 ILE 672 HD13 0.01 -0.01 -0.32 -0.04 0.88 0.52 1zvtA1 ASN 673 H -0.03 0.59 -0.26 -0.55 8.53 8.28 1zvtA1 ASN 673 HA -0.08 0.05 0.46 -0.75 4.76 4.43 1zvtA1 ASN 673 HB2 -0.03 0.40 -0.05 -0.04 2.88 3.16 1zvtA1 ASN 673 HB3 -0.02 -0.13 -0.10 -0.04 2.79 2.50 1zvtA1 ASN 673 HD21 0.00 -0.08 -0.14 -0.04 7.03 6.78 1zvtA1 ASN 673 HD22 -0.00 -0.03 -0.12 -0.04 7.74 7.55 1zvtA1 ILE 674 H -0.04 0.34 0.17 -0.55 8.25 8.17 1zvtA1 ILE 674 HA 0.01 0.13 0.63 -0.75 4.18 4.20 1zvtA1 ILE 674 HB 0.02 0.16 0.02 -0.04 1.89 2.06 1zvtA1 ILE 674 HG12 0.00 0.01 -0.20 -0.04 1.49 1.26 1zvtA1 ILE 674 HG13 -0.02 0.05 -0.68 -0.04 1.21 0.52 1zvtA1 ILE 674 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.68 1zvtA1 ILE 674 HD13 0.00 -0.04 -0.37 -0.04 0.88 0.44 1zvtA1 PRO 675 HA 0.04 0.05 0.43 -0.51 4.44 4.45 1zvtA1 PRO 675 HB2 0.02 -0.13 0.07 -0.04 2.28 2.20 1zvtA1 PRO 675 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1zvtA1 PRO 675 HG2 0.01 0.06 0.04 -0.04 2.03 2.11 1zvtA1 PRO 675 HG3 0.01 0.08 0.02 -0.04 2.03 2.11 1zvtA1 PRO 675 HD2 0.02 0.09 0.11 -0.04 3.68 3.86 1zvtA1 PRO 675 HD3 0.01 0.27 0.01 -0.04 3.65 3.89 1zvtA1 SER 676 H 0.05 0.14 0.22 -0.55 8.46 8.32 1zvtA1 SER 676 HA 0.07 0.20 0.27 -0.75 4.49 4.28 1zvtA1 SER 676 HB2 0.04 0.03 0.06 -0.04 3.95 4.03 1zvtA1 SER 676 HB3 0.08 0.10 0.15 -0.04 3.93 4.22 1zvtA1 ALA 677 H 0.03 0.07 -0.06 -0.55 8.40 7.88 1zvtA1 ALA 677 HA 0.02 0.14 0.56 -0.75 4.34 4.30 1zvtA1 ALA 677 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1zvtA1 GLU 678 H 0.02 0.06 -0.33 -0.55 8.60 7.80 1zvtA1 GLU 678 HA 0.02 0.07 0.40 -0.75 4.29 4.03 1zvtA1 GLU 678 HB2 0.02 -0.08 0.03 -0.04 2.09 2.02 1zvtA1 GLU 678 HB3 0.02 0.17 -0.01 -0.04 1.99 2.14 1zvtA1 GLU 678 HG2 0.02 -0.08 -0.24 -0.04 2.34 1.99 1zvtA1 GLU 678 HG3 0.02 0.01 -0.04 -0.04 2.34 2.28 1zvtA1 ALA 679 H 0.03 0.47 -0.19 -0.55 8.40 8.17 1zvtA1 ALA 679 HA 0.04 0.24 0.45 -0.75 4.34 4.31 1zvtA1 ALA 679 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 1zvtA1 ALA 680 H 0.02 0.43 -0.18 -0.55 8.40 8.13 1zvtA1 ALA 680 HA 0.01 0.29 0.39 -0.75 4.34 4.27 1zvtA1 ALA 680 HB3 0.01 -0.04 0.11 -0.04 1.41 1.44 1zvtA1 ARG 681 H 0.02 0.27 -0.43 -0.55 8.46 7.76 1zvtA1 ARG 681 HA 0.02 0.08 0.62 -0.75 4.34 4.31 1zvtA1 ARG 681 HB2 0.02 0.03 0.14 -0.04 1.90 2.04 1zvtA1 ARG 681 HB3 0.02 -0.05 0.10 -0.04 1.80 1.82 1zvtA1 ARG 681 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1zvtA1 ARG 681 HG3 0.01 0.09 0.01 -0.04 1.67 1.74 1zvtA1 ARG 681 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1zvtA1 ARG 681 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1zvtA1 GLY 682 H 0.03 0.45 -0.41 -0.55 8.43 7.95 1zvtA1 GLY 682 HA2 0.05 0.11 0.32 -0.51 4.01 3.98 1zvtA1 GLY 682 HA3 0.04 0.05 0.52 -0.51 4.01 4.10 1zvtA1 GLU 683 H 0.02 0.44 -0.08 -0.55 8.60 8.43 1zvtA1 GLU 683 HA 0.02 0.14 0.52 -0.75 4.29 4.22 1zvtA1 GLU 683 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1zvtA1 GLU 683 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1zvtA1 GLU 683 HG2 0.01 -0.00 -0.06 -0.04 2.34 2.26 1zvtA1 GLU 683 HG3 0.02 0.12 -0.23 -0.04 2.34 2.21 1zvtA1 ASP 684 H 0.03 0.36 -0.12 -0.55 8.40 8.12 1zvtA1 ASP 684 HA 0.02 0.07 0.30 -0.75 4.63 4.26 1zvtA1 ASP 684 HB2 0.02 0.08 -0.22 -0.04 2.71 2.54 1zvtA1 ASP 684 HB3 0.02 -0.02 -0.16 -0.04 2.70 2.50 1zvtA1 GLY 685 H 0.02 0.08 0.23 -0.55 8.43 8.21 1zvtA1 GLY 685 HA2 0.03 0.15 0.45 -0.51 4.01 4.14 1zvtA1 GLY 685 HA3 0.04 0.18 0.36 -0.51 4.01 4.08 1zvtA1 LEU 686 H 0.02 0.69 0.28 -0.55 8.37 8.82 1zvtA1 LEU 686 HA -0.02 0.03 0.70 -0.75 4.35 4.31 1zvtA1 LEU 686 HB2 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1zvtA1 LEU 686 HB3 -0.00 -0.04 0.18 -0.04 1.64 1.73 1zvtA1 LEU 686 HG -0.06 0.02 -0.32 -0.04 1.64 1.25 1zvtA1 LEU 686 HD13 -0.06 0.03 -0.05 -0.04 0.93 0.81 1zvtA1 LEU 686 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.70 1zvtA1 ALA 687 H -0.03 0.39 0.43 -0.55 8.40 8.64 1zvtA1 ALA 687 HA -0.02 0.10 0.57 -0.75 4.34 4.24 1zvtA1 ALA 687 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.21 1zvtA1 GLN 688 H -0.10 0.46 0.26 -0.55 8.47 8.54 1zvtA1 GLN 688 HA -0.21 0.22 0.74 -0.75 4.36 4.36 1zvtA1 GLN 688 HB2 -0.22 -0.08 -0.04 -0.04 2.15 1.78 1zvtA1 GLN 688 HB3 -0.60 0.01 -0.06 -0.04 2.02 1.32 1zvtA1 GLN 688 HG2 -0.03 -0.07 -0.61 -0.04 2.40 1.65 1zvtA1 GLN 688 HG3 0.05 -0.04 -0.17 -0.04 2.39 2.18 1zvtA1 GLN 688 HE21 0.05 0.00 -0.10 -0.04 6.97 6.89 1zvtA1 GLN 688 HE22 0.03 -0.03 -0.15 -0.04 7.69 7.50 1zvtA1 LEU 689 H -0.47 0.29 0.06 -0.55 8.37 7.71 1zvtA1 LEU 689 HA -0.32 0.27 0.92 -0.75 4.35 4.47 1zvtA1 LEU 689 HB2 -0.15 -0.03 -0.27 -0.04 1.64 1.15 1zvtA1 LEU 689 HB3 -0.16 0.04 -0.01 -0.04 1.64 1.47 1zvtA1 LEU 689 HG -0.12 0.02 -0.33 -0.04 1.64 1.16 1zvtA1 LEU 689 HD13 -0.12 0.02 -0.12 -0.04 0.93 0.67 1zvtA1 LEU 689 HD23 -0.08 -0.00 -0.24 -0.04 0.89 0.53 1zvtA1 TYR 690 H -0.15 0.68 0.31 -0.55 8.29 8.58 1zvtA1 TYR 690 HA -0.04 0.22 0.93 -0.75 4.56 4.91 1zvtA1 TYR 690 HB2 -0.05 -0.04 -0.11 -0.04 3.06 2.81 1zvtA1 TYR 690 HB3 -0.04 0.03 -0.07 -0.04 2.98 2.86 1zvtA1 TYR 690 HD2 -0.03 0.04 -0.15 -0.04 7.15 6.98 1zvtA1 TYR 690 HE2 -0.01 0.02 -0.16 -0.04 6.85 6.66 1zvtA1 VAL 691 H 0.08 0.27 0.13 -0.55 8.24 8.18 1zvtA1 VAL 691 HA -0.01 0.35 0.91 -0.75 4.13 4.62 1zvtA1 VAL 691 HB 0.00 0.01 0.06 -0.04 2.12 2.15 1zvtA1 VAL 691 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.69 1zvtA1 VAL 691 HG23 -0.03 -0.00 -0.22 -0.04 0.95 0.65 1zvtA1 LEU 692 H -0.01 0.83 0.30 -0.55 8.37 8.93 1zvtA1 LEU 692 HA -0.02 0.21 0.94 -0.75 4.35 4.73 1zvtA1 LEU 692 HB2 -0.02 -0.00 -0.08 -0.04 1.64 1.49 1zvtA1 LEU 692 HB3 -0.04 0.05 0.00 -0.04 1.64 1.61 1zvtA1 LEU 692 HG 0.02 -0.04 -0.30 -0.04 1.64 1.28 1zvtA1 LEU 692 HD13 -0.02 -0.00 -0.19 -0.04 0.93 0.68 1zvtA1 LEU 692 HD23 -0.14 0.01 -0.19 -0.04 0.89 0.53 1zvtA1 PRO 693 HA -0.01 0.05 0.45 -0.51 4.44 4.42 1zvtA1 PRO 693 HB2 -0.01 0.11 -0.25 -0.04 2.28 2.09 1zvtA1 PRO 693 HB3 -0.01 0.05 -0.01 -0.04 2.02 2.01 1zvtA1 PRO 693 HG2 -0.02 0.01 -0.16 -0.04 2.03 1.82 1zvtA1 PRO 693 HG3 -0.01 -0.00 -0.04 -0.04 2.03 1.94 1zvtA1 PRO 693 HD2 -0.03 0.09 0.16 -0.04 3.68 3.86 1zvtA1 PRO 693 HD3 -0.02 0.15 0.11 -0.04 3.65 3.86 1zvtA1 GLN 695 HA -0.01 -0.07 0.28 -0.75 4.36 3.81 1zvtA1 GLN 695 HB2 -0.01 0.00 0.08 -0.04 2.15 2.19 1zvtA1 GLN 695 HB3 -0.01 -0.04 0.20 -0.04 2.02 2.13 1zvtA1 GLN 695 HG2 -0.00 -0.00 0.10 -0.04 2.40 2.45 1zvtA1 GLN 695 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.38 1zvtA1 GLN 695 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1zvtA1 GLN 695 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 1zvtA1 SER 696 H -0.02 0.41 1.01 -0.55 8.46 9.31 1zvtA1 SER 696 HA -0.03 0.20 0.80 -0.75 4.49 4.70 1zvtA1 SER 696 HB2 -0.04 -0.06 0.02 -0.04 3.95 3.83 1zvtA1 SER 696 HB3 -0.06 -0.02 -0.03 -0.04 3.93 3.78 1zvtA1 THR 697 H -0.04 0.58 0.42 -0.55 8.28 8.69 1zvtA1 THR 697 HA -0.03 0.28 0.96 -0.75 4.39 4.85 1zvtA1 THR 697 HB -0.03 -0.05 0.16 -0.04 4.32 4.36 1zvtA1 THR 697 HG23 -0.02 -0.02 -0.26 -0.04 1.22 0.88 1zvtA1 LEU 698 H -0.04 0.59 0.26 -0.55 8.37 8.64 1zvtA1 LEU 698 HA -0.07 0.28 0.97 -0.75 4.35 4.77 1zvtA1 LEU 698 HB2 -0.04 0.01 0.07 -0.04 1.64 1.64 1zvtA1 LEU 698 HB3 -0.05 -0.00 -0.15 -0.04 1.64 1.40 1zvtA1 LEU 698 HG -0.21 0.02 -0.07 -0.04 1.64 1.34 1zvtA1 LEU 698 HD13 -0.10 -0.01 -0.32 -0.04 0.93 0.46 1zvtA1 LEU 698 HD23 -0.17 -0.00 -0.17 -0.04 0.89 0.52 1zvtA1 THR 699 H -0.02 0.63 0.31 -0.55 8.28 8.64 1zvtA1 THR 699 HA -0.05 0.27 1.13 -0.75 4.39 4.98 1zvtA1 THR 699 HB 0.05 -0.05 0.15 -0.04 4.32 4.44 1zvtA1 THR 699 HG23 -0.09 0.00 -0.17 -0.04 1.22 0.92 1zvtA1 ILE 700 H -0.09 0.72 0.33 -0.55 8.25 8.65 1zvtA1 ILE 700 HA 0.09 0.27 1.04 -0.75 4.18 4.83 1zvtA1 ILE 700 HB -0.01 -0.04 0.05 -0.04 1.89 1.85 1zvtA1 ILE 700 HG12 0.04 0.03 -0.19 -0.04 1.49 1.33 1zvtA1 ILE 700 HG13 -0.00 -0.09 -0.43 -0.04 1.21 0.64 1zvtA1 ILE 700 HG23 0.04 0.01 -0.17 -0.04 0.93 0.78 1zvtA1 ILE 700 HD13 0.04 0.00 -0.16 -0.04 0.88 0.73 1zvtA1 HIS 701 H 0.23 0.70 0.40 -0.55 8.41 9.20 1zvtA1 HIS 701 HA 0.00 0.31 1.18 -0.75 4.63 5.36 1zvtA1 HIS 701 HB2 0.00 -0.14 0.10 -0.04 3.26 3.19 1zvtA1 HIS 701 HB3 0.00 0.23 0.04 -0.04 3.20 3.43 1zvtA1 HIS 701 HD2 -0.00 0.11 -0.32 -0.04 6.97 6.71 1zvtA1 HIS 701 HE1 -0.00 -0.03 -0.13 -0.04 7.75 7.55 1zvtA1 VAL 702 H 0.06 0.61 0.12 -0.55 8.24 8.48 1zvtA1 VAL 702 HA 0.05 0.08 0.73 -0.75 4.13 4.24 1zvtA1 VAL 702 HB 0.02 -0.07 0.17 -0.04 2.12 2.20 1zvtA1 VAL 702 HG13 0.02 0.05 -0.02 -0.04 0.97 0.98 1zvtA1 VAL 702 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 1zvtA1 GLY 703 H 0.04 0.15 0.06 -0.55 8.43 8.13 1zvtA1 GLY 703 HA2 0.03 0.05 0.33 -0.51 4.01 3.90 1zvtA1 GLY 703 HA3 0.02 0.01 0.57 -0.51 4.01 4.10 1zvtA1 LYS 704 H 0.02 0.12 0.19 -0.55 8.42 8.21 1zvtA1 LYS 704 HA 0.05 0.16 0.54 -0.75 4.32 4.31 1zvtA1 LYS 704 HB2 0.02 0.00 0.11 -0.04 1.87 1.96 1zvtA1 LYS 704 HB3 0.02 0.00 0.18 -0.04 1.79 1.95 1zvtA1 LYS 704 HG2 0.02 -0.02 0.04 -0.04 1.46 1.45 1zvtA1 LYS 704 HG3 0.01 -0.00 0.02 -0.04 1.46 1.46 1zvtA1 LYS 704 HD2 0.03 0.03 -0.07 -0.04 1.69 1.64 1zvtA1 LYS 704 HD3 0.03 -0.04 -0.40 -0.04 1.68 1.22 1zvtA1 LYS 704 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1zvtA1 LYS 704 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1zvtA1 ARG 705 H 0.03 0.48 -0.37 -0.55 8.46 8.06 1zvtA1 ARG 705 HA -0.00 0.09 0.81 -0.75 4.34 4.49 1zvtA1 ARG 705 HB2 0.01 -0.05 0.07 -0.04 1.90 1.88 1zvtA1 ARG 705 HB3 0.01 0.15 0.15 -0.04 1.80 2.07 1zvtA1 ARG 705 HG2 -0.02 0.02 -0.22 -0.04 1.67 1.41 1zvtA1 ARG 705 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.61 1zvtA1 ARG 705 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1zvtA1 ARG 705 HD3 0.00 0.02 -0.00 -0.04 3.22 3.21 1zvtA1 LYS 706 H -0.05 0.24 0.16 -0.55 8.42 8.22 1zvtA1 LYS 706 HA -0.25 0.29 0.92 -0.75 4.32 4.52 1zvtA1 LYS 706 HB2 -0.11 0.01 -0.24 -0.04 1.87 1.49 1zvtA1 LYS 706 HB3 -0.10 -0.04 0.02 -0.04 1.79 1.62 1zvtA1 LYS 706 HG2 -0.38 0.07 -0.15 -0.04 1.46 0.96 1zvtA1 LYS 706 HG3 -0.61 -0.00 -0.14 -0.04 1.46 0.67 1zvtA1 LYS 706 HD2 -0.09 -0.03 -0.16 -0.04 1.69 1.37 1zvtA1 LYS 706 HD3 -0.11 -0.03 -0.17 -0.04 1.68 1.33 1zvtA1 LYS 706 HE2 -0.00 0.03 -0.10 -0.04 2.99 2.87 1zvtA1 LYS 706 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1zvtA1 ILE 707 H -0.15 0.71 0.33 -0.55 8.25 8.59 1zvtA1 ILE 707 HA -0.06 0.16 0.64 -0.75 4.18 4.17 1zvtA1 ILE 707 HB -0.03 0.00 0.00 -0.04 1.89 1.82 1zvtA1 ILE 707 HG12 -0.03 0.05 -0.07 -0.04 1.49 1.39 1zvtA1 ILE 707 HG13 -0.04 -0.10 0.04 -0.04 1.21 1.07 1zvtA1 ILE 707 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.78 1zvtA1 ILE 707 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.70 1zvtA1 LYS 708 H -0.05 0.22 0.12 -0.55 8.42 8.16 1zvtA1 LYS 708 HA -0.05 0.25 1.03 -0.75 4.32 4.80 1zvtA1 LYS 708 HB2 -0.05 0.00 -0.05 -0.04 1.87 1.73 1zvtA1 LYS 708 HB3 -0.03 -0.03 0.12 -0.04 1.79 1.81 1zvtA1 LYS 708 HG2 -0.02 -0.06 -0.23 -0.04 1.46 1.11 1zvtA1 LYS 708 HG3 -0.03 0.06 -0.08 -0.04 1.46 1.36 1zvtA1 LYS 708 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.57 1zvtA1 LYS 708 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 1zvtA1 LYS 708 HE2 -0.02 -0.00 -0.12 -0.04 2.99 2.81 1zvtA1 LYS 708 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 1zvtA1 LEU 709 H -0.03 0.91 0.28 -0.55 8.37 8.98 1zvtA1 LEU 709 HA -0.02 0.10 0.97 -0.75 4.35 4.65 1zvtA1 LEU 709 HB2 -0.02 -0.03 0.19 -0.04 1.64 1.74 1zvtA1 LEU 709 HB3 -0.01 0.00 -0.03 -0.04 1.64 1.56 1zvtA1 LEU 709 HG -0.02 -0.04 -0.36 -0.04 1.64 1.17 1zvtA1 LEU 709 HD13 0.00 0.01 -0.14 -0.04 0.93 0.76 1zvtA1 LEU 709 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.73 1zvtA1 ARG 710 H -0.01 0.11 0.06 -0.55 8.46 8.07 1zvtA1 ARG 710 HA -0.02 0.23 0.76 -0.75 4.34 4.56 1zvtA1 ARG 710 HB2 -0.01 -0.15 0.08 -0.04 1.90 1.77 1zvtA1 ARG 710 HB3 -0.01 0.10 0.16 -0.04 1.80 2.01 1zvtA1 ARG 710 HG2 -0.01 0.07 0.00 -0.04 1.67 1.69 1zvtA1 ARG 710 HG3 -0.02 -0.04 -0.06 -0.04 1.67 1.52 1zvtA1 ARG 710 HD2 -0.01 0.03 0.02 -0.04 3.22 3.21 1zvtA1 ARG 710 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 1zvtA1 PRO 711 HA -0.01 0.14 0.37 -0.51 4.44 4.43 1zvtA1 PRO 711 HB2 -0.01 -0.06 0.02 -0.04 2.28 2.20 1zvtA1 PRO 711 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 1zvtA1 PRO 711 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1zvtA1 PRO 711 HG3 -0.01 0.17 -0.14 -0.04 2.03 2.01 1zvtA1 PRO 711 HD2 -0.01 -0.01 0.16 -0.04 3.68 3.78 1zvtA1 PRO 711 HD3 -0.02 0.25 0.03 -0.04 3.65 3.87 1zvtA1 GLU 712 H -0.01 0.10 -0.25 -0.55 8.60 7.89 1zvtA1 GLU 712 HA -0.00 0.09 0.41 -0.75 4.29 4.03 1zvtA1 GLU 712 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.04 1zvtA1 GLU 712 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.99 1zvtA1 GLU 712 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 1zvtA1 GLU 712 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1zvtA1 GLU 713 H -0.01 0.09 -0.17 -0.55 8.60 7.96 1zvtA1 GLU 713 HA -0.00 0.07 0.48 -0.75 4.29 4.09 1zvtA1 GLU 713 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 1zvtA1 GLU 713 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 1zvtA1 GLU 713 HG2 -0.01 0.12 0.13 -0.04 2.34 2.54 1zvtA1 GLU 713 HG3 -0.01 0.01 0.05 -0.04 2.34 2.36 1zvtA1 LEU 714 H -0.00 0.50 -0.22 -0.55 8.37 8.10 1zvtA1 LEU 714 HA 0.00 0.03 0.31 -0.75 4.35 3.94 1zvtA1 LEU 714 HB2 -0.01 0.08 -0.02 -0.04 1.64 1.65 1zvtA1 LEU 714 HB3 -0.00 -0.03 -0.07 -0.04 1.64 1.49 1zvtA1 LEU 714 HG -0.01 -0.00 -0.21 -0.04 1.64 1.38 1zvtA1 LEU 714 HD13 -0.02 0.01 -0.20 -0.04 0.93 0.67 1zvtA1 LEU 714 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.70 1zvtA1 GLN 715 H 0.00 0.51 -0.24 -0.55 8.47 8.20 1zvtA1 GLN 715 HA 0.01 0.01 0.46 -0.75 4.36 4.08 1zvtA1 GLN 715 HB2 0.00 0.15 0.10 -0.04 2.15 2.36 1zvtA1 GLN 715 HB3 0.01 -0.06 0.06 -0.04 2.02 1.98 1zvtA1 GLN 715 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 1zvtA1 GLN 715 HG3 0.00 0.39 0.06 -0.04 2.39 2.80 1zvtA1 GLN 715 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.86 1zvtA1 GLN 715 HE22 0.00 0.02 -0.04 -0.04 7.69 7.63 1zvtA1 LYS 716 H 0.01 0.33 -0.45 -0.55 8.42 7.75 1zvtA1 LYS 716 HA 0.01 0.04 0.40 -0.75 4.32 4.01 1zvtA1 LYS 716 HB2 0.00 0.18 0.09 -0.04 1.87 2.10 1zvtA1 LYS 716 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 1zvtA1 LYS 716 HG2 0.00 0.12 0.12 -0.04 1.46 1.66 1zvtA1 LYS 716 HG3 0.00 -0.08 0.08 -0.04 1.46 1.43 1zvtA1 LYS 716 HD2 0.00 -0.04 0.03 -0.04 1.69 1.65 1zvtA1 LYS 716 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1zvtA1 LYS 716 HE2 0.00 0.05 -0.00 -0.04 2.99 3.00 1zvtA1 LYS 716 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1zvtA1 VAL 717 H 0.01 0.33 -0.32 -0.55 8.24 7.71 1zvtA1 VAL 717 HA 0.02 0.18 0.94 -0.75 4.13 4.52 1zvtA1 VAL 717 HB 0.02 0.04 -0.01 -0.04 2.12 2.13 1zvtA1 VAL 717 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 1zvtA1 VAL 717 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1zvtA1 THR 718 H 0.02 0.30 -0.29 -0.55 8.28 7.76 1zvtA1 THR 718 HA 0.06 0.17 0.78 -0.75 4.39 4.65 1zvtA1 THR 718 HB 0.03 0.09 0.18 -0.04 4.32 4.58 1zvtA1 THR 718 HG23 0.06 -0.01 0.02 -0.04 1.22 1.24 1zvtA1 GLY 719 H 0.12 0.66 0.40 -0.55 8.43 9.05 1zvtA1 GLY 719 HA2 0.03 0.05 0.51 -0.51 4.01 4.10 1zvtA1 GLY 719 HA3 0.05 -0.00 0.30 -0.51 4.01 3.84 1zvtA1 GLU 720 H -0.00 0.08 0.14 -0.55 8.60 8.27 1zvtA1 GLU 720 HA -0.08 0.07 0.57 -0.75 4.29 4.10 1zvtA1 GLU 720 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.09 1zvtA1 GLU 720 HB3 -0.05 -0.04 0.06 -0.04 1.99 1.92 1zvtA1 GLU 720 HG2 -0.07 -0.03 -0.01 -0.04 2.34 2.20 1zvtA1 GLU 720 HG3 -0.14 0.19 -0.00 -0.04 2.34 2.35 1zvtA1 ARG 721 H -0.47 0.09 0.18 -0.55 8.46 7.71 1zvtA1 ARG 721 HA -0.68 0.11 0.46 -0.75 4.34 3.47 1zvtA1 ARG 721 HB2 -1.89 -0.02 0.08 -0.04 1.90 0.03 1zvtA1 ARG 721 HB3 -0.53 -0.07 0.12 -0.04 1.80 1.28 1zvtA1 ARG 721 HG2 -0.26 -0.00 -0.25 -0.04 1.67 1.12 1zvtA1 ARG 721 HG3 -0.37 0.05 0.13 -0.04 1.67 1.44 1zvtA1 ARG 721 HD2 -0.06 0.06 -0.07 -0.04 3.22 3.11 1zvtA1 ARG 721 HD3 -0.31 -0.09 -0.20 -0.04 3.22 2.58 1zvtA1 GLY 722 H -0.08 0.64 0.11 -0.55 8.43 8.56 1zvtA1 GLY 722 HA2 -0.09 -0.08 -0.17 -0.51 4.01 3.16 1zvtA1 GLY 722 HA3 -0.10 0.08 0.30 -0.51 4.01 3.78 1zvtA1 ARG 723 H -0.05 0.46 -0.31 -0.55 8.46 8.01 1zvtA1 ARG 723 HA -0.02 0.07 0.59 -0.75 4.34 4.23 1zvtA1 ARG 723 HB2 0.01 0.16 0.05 -0.04 1.90 2.08 1zvtA1 ARG 723 HB3 0.00 -0.16 0.12 -0.04 1.80 1.72 1zvtA1 ARG 723 HG2 -0.03 0.05 -0.06 -0.04 1.67 1.59 1zvtA1 ARG 723 HG3 -0.01 -0.13 0.10 -0.04 1.67 1.58 1zvtA1 ARG 723 HD2 -0.00 -0.00 0.06 -0.04 3.22 3.23 1zvtA1 ARG 723 HD3 -0.01 -0.02 0.07 -0.04 3.22 3.22 1zvtA1 ARG 724 H -0.00 0.12 0.15 -0.55 8.46 8.18 1zvtA1 ARG 724 HA -0.00 0.13 0.48 -0.75 4.34 4.19 1zvtA1 ARG 724 HB2 0.00 0.06 0.13 -0.04 1.90 2.04 1zvtA1 ARG 724 HB3 -0.00 -0.06 0.09 -0.04 1.80 1.79 1zvtA1 ARG 724 HG2 0.00 -0.09 0.09 -0.04 1.67 1.63 1zvtA1 ARG 724 HG3 0.01 0.28 -0.14 -0.04 1.67 1.78 1zvtA1 ARG 724 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1zvtA1 ARG 724 HD3 0.00 -0.05 0.01 -0.04 3.22 3.15 1zvtA1 GLY 725 H 0.01 -0.08 -0.22 -0.55 8.43 7.60 1zvtA1 GLY 725 HA2 0.03 0.12 0.23 -0.51 4.01 3.87 1zvtA1 GLY 725 HA3 0.02 0.09 0.25 -0.51 4.01 3.86 1zvtA1 THR 726 H 0.02 0.69 0.33 -0.55 8.28 8.77 1zvtA1 THR 726 HA 0.01 0.06 0.62 -0.75 4.39 4.33 1zvtA1 THR 726 HB 0.01 0.01 0.21 -0.04 4.32 4.51 1zvtA1 THR 726 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 1zvtA1 LEU 727 H 0.01 0.11 0.16 -0.55 8.37 8.10 1zvtA1 LEU 727 HA 0.01 0.16 0.42 -0.75 4.35 4.19 1zvtA1 LEU 727 HB2 0.01 0.00 -0.01 -0.04 1.64 1.60 1zvtA1 LEU 727 HB3 0.01 -0.05 0.11 -0.04 1.64 1.66 1zvtA1 LEU 727 HG 0.01 -0.05 -0.43 -0.04 1.64 1.12 1zvtA1 LEU 727 HD13 0.01 0.01 -0.20 -0.04 0.93 0.71 1zvtA1 LEU 727 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1zvtA1 MET 728 H 0.01 0.73 0.29 -0.55 8.47 8.95 1zvtA1 MET 728 HA 0.00 0.08 0.87 -0.75 4.52 4.72 1zvtA1 MET 728 HB2 0.01 0.01 0.16 -0.04 2.15 2.28 1zvtA1 MET 728 HB3 0.00 -0.02 0.02 -0.04 2.03 1.99 1zvtA1 MET 728 HG2 0.01 0.03 -0.29 -0.04 2.63 2.33 1zvtA1 MET 728 HG3 0.01 0.02 -0.01 -0.04 2.56 2.54 1zvtA1 MET 728 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1zvtA1 ARG 729 H 0.00 0.13 0.05 -0.55 8.46 8.10 1zvtA1 ARG 729 HA 0.00 0.03 0.36 -0.75 4.34 3.99 1zvtA1 ARG 729 HB2 0.00 0.01 0.11 -0.04 1.90 1.98 1zvtA1 ARG 729 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 1zvtA1 ARG 729 HG2 0.00 -0.03 0.04 -0.04 1.67 1.65 1zvtA1 ARG 729 HG3 0.00 0.00 0.02 -0.04 1.67 1.66 1zvtA1 ARG 729 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 1zvtA1 ARG 729 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1zvtA1 GLY 730 H 0.00 0.14 0.17 -0.55 8.43 8.20 1zvtA1 GLY 730 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1zvtA1 GLY 730 HA3 0.00 0.08 0.44 -0.51 4.01 4.03 1zvtA1 LEU 731 H 0.01 0.49 -0.35 -0.55 8.37 7.97 1zvtA1 LEU 731 HA 0.01 0.11 0.53 -0.75 4.35 4.24 1zvtA1 LEU 731 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.54 1zvtA1 LEU 731 HB3 0.01 0.06 0.24 -0.04 1.64 1.91 1zvtA1 LEU 731 HG 0.02 -0.03 -0.09 -0.04 1.64 1.50 1zvtA1 LEU 731 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 1zvtA1 LEU 731 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.77 1zvtA1 GLN 732 H 0.01 0.54 -0.22 -0.55 8.47 8.25 1zvtA1 GLN 732 HA 0.01 0.20 0.73 -0.75 4.36 4.54 1zvtA1 GLN 732 HB2 0.01 -0.06 -0.08 -0.04 2.15 1.98 1zvtA1 GLN 732 HB3 0.01 -0.00 -0.01 -0.04 2.02 1.97 1zvtA1 GLN 732 HG2 0.01 0.27 -0.19 -0.04 2.40 2.45 1zvtA1 GLN 732 HG3 0.01 -0.14 -0.44 -0.04 2.39 1.77 1zvtA1 GLN 732 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.87 1zvtA1 GLN 732 HE22 0.01 -0.11 -0.06 -0.04 7.69 7.48 1zvtA1 ARG 733 H 0.01 0.19 0.10 -0.55 8.46 8.21 1zvtA1 ARG 733 HA 0.01 0.06 0.32 -0.75 4.34 3.97 1zvtA1 ARG 733 HB2 0.01 0.11 0.08 -0.04 1.90 2.06 1zvtA1 ARG 733 HB3 0.01 -0.01 0.14 -0.04 1.80 1.90 1zvtA1 ARG 733 HG2 0.01 0.04 0.03 -0.04 1.67 1.70 1zvtA1 ARG 733 HG3 0.01 -0.04 -0.19 -0.04 1.67 1.40 1zvtA1 ARG 733 HD2 0.00 0.00 0.00 -0.04 3.22 3.19 1zvtA1 ARG 733 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1zvtA1 ILE 734 H 0.02 0.02 -0.21 -0.55 8.25 7.54 1zvtA1 ILE 734 HA 0.04 0.12 0.49 -0.75 4.18 4.07 1zvtA1 ILE 734 HB 0.04 -0.02 -0.02 -0.04 1.89 1.85 1zvtA1 ILE 734 HG12 0.04 0.02 -0.17 -0.04 1.49 1.34 1zvtA1 ILE 734 HG13 0.03 -0.04 -0.26 -0.04 1.21 0.89 1zvtA1 ILE 734 HG23 0.07 0.00 -0.22 -0.04 0.93 0.74 1zvtA1 ILE 734 HD13 0.05 0.00 -0.15 -0.04 0.88 0.74 1zvtA1 ASP 735 H 0.05 0.45 0.41 -0.55 8.40 8.76 1zvtA1 ASP 735 HA 0.02 0.25 0.99 -0.75 4.63 5.14 1zvtA1 ASP 735 HB2 0.01 -0.03 0.16 -0.04 2.71 2.80 1zvtA1 ASP 735 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 1zvtA1 ARG 736 H 0.07 0.33 0.26 -0.55 8.46 8.58 1zvtA1 ARG 736 HA 0.00 0.17 0.65 -0.75 4.34 4.40 1zvtA1 ARG 736 HB2 -0.12 0.06 -0.16 -0.04 1.90 1.65 1zvtA1 ARG 736 HB3 -0.19 -0.09 0.05 -0.04 1.80 1.54 1zvtA1 ARG 736 HG2 -0.10 -0.01 -0.22 -0.04 1.67 1.30 1zvtA1 ARG 736 HG3 -0.09 0.05 0.05 -0.04 1.67 1.64 1zvtA1 ARG 736 HD2 -0.82 -0.03 -0.10 -0.04 3.22 2.23 1zvtA1 ARG 736 HD3 -0.22 -0.01 -0.07 -0.04 3.22 2.88 1zvtA1 VAL 737 H 0.03 0.29 0.14 -0.55 8.24 8.16 1zvtA1 VAL 737 HA 0.08 0.31 0.96 -0.75 4.13 4.73 1zvtA1 VAL 737 HB 0.05 -0.00 0.04 -0.04 2.12 2.17 1zvtA1 VAL 737 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.61 1zvtA1 VAL 737 HG23 0.13 -0.01 -0.22 -0.04 0.95 0.81 1zvtA1 GLU 738 H 0.03 0.61 0.29 -0.55 8.60 8.99 1zvtA1 GLU 738 HA -0.02 0.16 0.90 -0.75 4.29 4.58 1zvtA1 GLU 738 HB2 0.04 -0.05 0.14 -0.04 2.09 2.17 1zvtA1 GLU 738 HB3 0.00 0.02 -0.01 -0.04 1.99 1.95 1zvtA1 GLU 738 HG2 -0.00 0.04 -0.03 -0.04 2.34 2.30 1zvtA1 GLU 738 HG3 0.01 -0.04 -0.48 -0.04 2.34 1.80 1zvtA1 ILE 739 H -0.07 0.23 0.12 -0.55 8.25 7.98 1zvtA1 ILE 739 HA -0.10 0.29 1.02 -0.75 4.18 4.64 1zvtA1 ILE 739 HB -0.12 -0.01 0.12 -0.04 1.89 1.84 1zvtA1 ILE 739 HG12 -0.36 0.03 -0.15 -0.04 1.49 0.97 1zvtA1 ILE 739 HG13 -0.24 -0.10 -0.30 -0.04 1.21 0.52 1zvtA1 ILE 739 HG23 -0.14 0.00 -0.19 -0.04 0.93 0.56 1zvtA1 ILE 739 HD13 -0.65 0.01 -0.09 -0.04 0.88 0.10 1zvtA1 ASP 740 H -0.05 0.70 0.30 -0.55 8.40 8.80 1zvtA1 ASP 740 HA -0.03 0.10 0.85 -0.75 4.63 4.80 1zvtA1 ASP 740 HB2 -0.03 -0.01 0.20 -0.04 2.71 2.83 1zvtA1 ASP 740 HB3 -0.02 -0.00 0.04 -0.04 2.70 2.68 1zvtA1 SER 741 H -0.03 0.19 0.04 -0.55 8.46 8.12 1zvtA1 SER 741 HA -0.03 0.25 0.91 -0.75 4.49 4.87 1zvtA1 SER 741 HB2 -0.03 0.05 -0.01 -0.04 3.95 3.92 1zvtA1 SER 741 HB3 -0.04 -0.01 -0.20 -0.04 3.93 3.63 1zvtA1 PRO 742 HA -0.01 0.11 0.31 -0.51 4.44 4.33 1zvtA1 PRO 742 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 1zvtA1 PRO 742 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 1zvtA1 PRO 742 HG2 -0.01 0.14 -0.01 -0.04 2.03 2.11 1zvtA1 PRO 742 HG3 -0.01 -0.03 -0.08 -0.04 2.03 1.87 1zvtA1 PRO 742 HD2 -0.02 0.12 -0.30 -0.04 3.68 3.45 1zvtA1 PRO 742 HD3 -0.02 0.24 -0.03 -0.04 3.65 3.80