============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 11 0.840 37.786 13.914 21.904 -99.200 -91.000 TYR 14 0.840 48.040 22.199 16.819 -99.200 -91.000 PHE 20 1.000 42.842 18.886 14.310 -99.200 -91.000 PHE 30 1.000 49.060 9.793 14.768 -99.200 -91.000 HIS 58 0.900 46.167 0.943 16.276 -99.200 -91.000 PHE 63 1.000 42.822 10.751 10.353 -99.200 -91.000 PHE 68 1.000 36.717 16.036 5.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1czwE1 THR 501 HA -0.01 -0.03 0.13 -0.75 4.39 3.73 1czwE1 THR 501 HB -0.01 -0.03 -0.11 -0.04 4.32 4.12 1czwE1 THR 501 HG23 -0.01 0.02 -0.26 -0.04 1.22 0.93 1czwE1 PRO 502 HA -0.02 0.00 0.48 -0.51 4.44 4.39 1czwE1 PRO 502 HB2 -0.02 0.18 0.05 -0.04 2.28 2.45 1czwE1 PRO 502 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 1czwE1 PRO 502 HG2 -0.01 0.15 -0.02 -0.04 2.03 2.10 1czwE1 PRO 502 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 1czwE1 PRO 502 HD2 -0.01 -0.02 0.01 -0.04 3.68 3.61 1czwE1 PRO 502 HD3 -0.01 0.12 0.09 -0.04 3.65 3.81 1czwE1 ASP 503 H -0.03 0.06 0.15 -0.55 8.40 8.04 1czwE1 ASP 503 HA -0.06 0.05 0.55 -0.75 4.63 4.42 1czwE1 ASP 503 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.69 1czwE1 ASP 503 HB3 -0.05 -0.01 -0.10 -0.04 2.70 2.50 1czwE1 CYS 504 H -0.09 0.49 0.37 -0.55 8.50 8.73 1czwE1 CYS 504 HA -0.05 0.20 0.93 -0.75 4.58 4.90 1czwE1 CYS 504 HB2 -0.07 0.08 -0.04 -0.04 2.97 2.90 1czwE1 CYS 504 HB3 -0.12 0.07 0.06 -0.04 2.97 2.95 1czwE1 VAL 505 H -0.11 0.33 0.30 -0.55 8.24 8.21 1czwE1 VAL 505 HA -0.07 0.12 0.69 -0.75 4.13 4.13 1czwE1 VAL 505 HB -0.09 0.09 -0.38 -0.04 2.12 1.71 1czwE1 VAL 505 HG13 -0.16 -0.01 -0.13 -0.04 0.97 0.64 1czwE1 VAL 505 HG23 -0.07 0.05 -0.10 -0.04 0.95 0.78 1czwE1 THR 506 H -0.06 0.27 0.18 -0.55 8.28 8.12 1czwE1 THR 506 HA -0.09 0.43 0.98 -0.75 4.39 4.96 1czwE1 THR 506 HB -0.05 -0.03 0.09 -0.04 4.32 4.30 1czwE1 THR 506 HG23 -0.04 0.00 -0.12 -0.04 1.22 1.01 1czwE1 GLY 507 H -0.07 0.59 0.33 -0.55 8.43 8.73 1czwE1 GLY 507 HA2 -0.03 0.03 0.29 -0.51 4.01 3.79 1czwE1 GLY 507 HA3 -0.05 0.06 0.68 -0.51 4.01 4.20 1czwE1 LYS 508 H -0.02 0.09 0.19 -0.55 8.42 8.12 1czwE1 LYS 508 HA -0.01 0.37 0.74 -0.75 4.32 4.67 1czwE1 LYS 508 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 1czwE1 LYS 508 HB3 0.00 0.12 0.06 -0.04 1.79 1.93 1czwE1 LYS 508 HG2 -0.01 -0.15 0.05 -0.04 1.46 1.31 1czwE1 LYS 508 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1czwE1 LYS 508 HD2 0.01 0.09 -0.15 -0.04 1.69 1.60 1czwE1 LYS 508 HD3 0.00 0.04 -0.30 -0.04 1.68 1.39 1czwE1 LYS 508 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.83 1czwE1 LYS 508 HE3 0.00 -0.13 -0.05 -0.04 2.99 2.77 1czwE1 VAL 509 H 0.01 0.22 0.11 -0.55 8.24 8.03 1czwE1 VAL 509 HA -0.06 0.10 0.56 -0.75 4.13 3.98 1czwE1 VAL 509 HB 0.04 0.01 0.11 -0.04 2.12 2.23 1czwE1 VAL 509 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 1czwE1 VAL 509 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1czwE1 GLU 510 H -0.12 0.62 0.40 -0.55 8.60 8.95 1czwE1 GLU 510 HA 0.00 0.10 0.67 -0.75 4.29 4.31 1czwE1 GLU 510 HB2 -0.21 -0.02 0.09 -0.04 2.09 1.91 1czwE1 GLU 510 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.94 1czwE1 GLU 510 HG2 -0.07 0.00 0.02 -0.04 2.34 2.25 1czwE1 GLU 510 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 1czwE1 TYR 511 H -0.28 0.24 0.23 -0.55 8.29 7.92 1czwE1 TYR 511 HA 0.01 0.13 0.29 -0.75 4.56 4.24 1czwE1 TYR 511 HB2 -0.01 0.03 0.14 -0.04 3.06 3.18 1czwE1 TYR 511 HB3 -0.00 0.16 0.07 -0.04 2.98 3.16 1czwE1 TYR 511 HD2 -0.03 0.07 -0.41 -0.04 7.15 6.74 1czwE1 TYR 511 HE2 -0.02 -0.01 -0.18 -0.04 6.85 6.60 1czwE1 THR 512 H 0.15 0.25 0.18 -0.55 8.28 8.31 1czwE1 THR 512 HA -0.11 0.27 0.96 -0.75 4.39 4.76 1czwE1 THR 512 HB -0.65 0.01 0.05 -0.04 4.32 3.69 1czwE1 THR 512 HG23 0.13 -0.02 -0.19 -0.04 1.22 1.10 1czwE1 LYS 513 H -0.55 0.55 0.27 -0.55 8.42 8.14 1czwE1 LYS 513 HA -0.02 0.13 0.80 -0.75 4.32 4.47 1czwE1 LYS 513 HB2 0.06 0.07 -0.33 -0.04 1.87 1.63 1czwE1 LYS 513 HB3 -0.02 -0.10 -0.02 -0.04 1.79 1.61 1czwE1 LYS 513 HG2 0.00 0.04 -0.35 -0.04 1.46 1.12 1czwE1 LYS 513 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.45 1czwE1 LYS 513 HD2 0.01 0.02 -0.12 -0.04 1.69 1.56 1czwE1 LYS 513 HD3 0.02 -0.06 -0.14 -0.04 1.68 1.45 1czwE1 LYS 513 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 1czwE1 LYS 513 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1czwE1 TYR 514 H 0.16 0.20 0.14 -0.55 8.29 8.24 1czwE1 TYR 514 HA 0.22 0.16 0.87 -0.75 4.56 5.06 1czwE1 TYR 514 HB2 0.21 -0.02 0.09 -0.04 3.06 3.29 1czwE1 TYR 514 HB3 0.09 -0.01 0.13 -0.04 2.98 3.15 1czwE1 TYR 514 HD2 0.18 -0.06 -0.18 -0.04 7.15 7.05 1czwE1 TYR 514 HE2 0.05 -0.02 -0.03 -0.04 6.85 6.81 1czwE1 ASN 515 H -0.26 0.64 0.23 -0.55 8.53 8.59 1czwE1 ASN 515 HA 0.00 0.18 0.76 -0.75 4.76 4.95 1czwE1 ASN 515 HB2 -0.13 -0.05 -0.05 -0.04 2.88 2.60 1czwE1 ASN 515 HB3 -0.08 -0.08 0.01 -0.04 2.79 2.59 1czwE1 ASN 515 HD21 -0.02 0.01 -0.27 -0.04 7.03 6.71 1czwE1 ASN 515 HD22 -0.06 -0.09 -0.46 -0.04 7.74 7.09 1czwE1 ASP 516 H 0.00 0.17 0.15 -0.55 8.40 8.17 1czwE1 ASP 516 HA 0.08 0.12 0.33 -0.75 4.63 4.41 1czwE1 ASP 516 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1czwE1 ASP 516 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 1czwE1 ASP 517 H -0.06 0.02 -0.27 -0.55 8.40 7.55 1czwE1 ASP 517 HA -0.01 0.22 0.72 -0.75 4.63 4.80 1czwE1 ASP 517 HB2 -0.04 0.05 0.16 -0.04 2.71 2.84 1czwE1 ASP 517 HB3 -0.05 0.01 0.04 -0.04 2.70 2.67 1czwE1 ASP 518 H -0.09 0.48 -0.46 -0.55 8.40 7.78 1czwE1 ASP 518 HA -0.45 0.09 0.31 -0.75 4.63 3.83 1czwE1 ASP 518 HB2 -0.01 0.16 0.05 -0.04 2.71 2.87 1czwE1 ASP 518 HB3 0.02 -0.07 0.19 -0.04 2.70 2.80 1czwE1 THR 519 H -0.14 -0.10 -0.42 -0.55 8.28 7.07 1czwE1 THR 519 HA -0.00 0.20 0.86 -0.75 4.39 4.69 1czwE1 THR 519 HB 0.19 0.07 0.03 -0.04 4.32 4.57 1czwE1 THR 519 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1czwE1 PHE 520 H 0.18 0.55 0.32 -0.55 8.34 8.83 1czwE1 PHE 520 HA -0.04 0.25 1.03 -0.75 4.62 5.10 1czwE1 PHE 520 HB2 -0.03 0.01 -0.19 -0.04 3.15 2.90 1czwE1 PHE 520 HB3 0.02 -0.07 0.06 -0.04 3.06 3.03 1czwE1 PHE 520 HD2 0.12 -0.02 -0.12 -0.04 7.28 7.21 1czwE1 PHE 520 HE2 0.17 -0.03 -0.12 -0.04 7.38 7.36 1czwE1 PHE 520 HZ 0.12 -0.01 -0.08 -0.04 7.32 7.31 1czwE1 THR 521 H -0.21 0.64 0.35 -0.55 8.28 8.51 1czwE1 THR 521 HA 0.14 0.31 1.05 -0.75 4.39 5.14 1czwE1 THR 521 HB -0.02 -0.05 0.06 -0.04 4.32 4.27 1czwE1 THR 521 HG23 0.08 0.02 -0.22 -0.04 1.22 1.06 1czwE1 VAL 522 H 0.09 0.68 0.35 -0.55 8.24 8.81 1czwE1 VAL 522 HA -0.10 0.22 0.94 -0.75 4.13 4.43 1czwE1 VAL 522 HB 0.17 -0.03 -0.24 -0.04 2.12 1.98 1czwE1 VAL 522 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.77 1czwE1 VAL 522 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1czwE1 LYS 523 H -0.37 0.57 0.29 -0.55 8.42 8.36 1czwE1 LYS 523 HA -0.22 0.34 1.19 -0.75 4.32 4.87 1czwE1 LYS 523 HB2 -1.03 -0.03 -0.02 -0.04 1.87 0.74 1czwE1 LYS 523 HB3 -0.87 -0.15 0.16 -0.04 1.79 0.89 1czwE1 LYS 523 HG2 -0.21 0.04 -0.36 -0.04 1.46 0.89 1czwE1 LYS 523 HG3 -0.18 0.15 -0.19 -0.04 1.46 1.20 1czwE1 LYS 523 HD2 -0.07 -0.06 -0.13 -0.04 1.69 1.40 1czwE1 LYS 523 HD3 -0.10 -0.03 -0.11 -0.04 1.68 1.40 1czwE1 LYS 523 HE2 -0.05 0.03 -0.40 -0.04 2.99 2.53 1czwE1 LYS 523 HE3 0.03 -0.06 -0.19 -0.04 2.99 2.73 1czwE1 VAL 524 H -0.15 0.53 0.09 -0.55 8.24 8.16 1czwE1 VAL 524 HA -0.11 0.23 0.81 -0.75 4.13 4.31 1czwE1 VAL 524 HB -0.15 -0.05 -0.11 -0.04 2.12 1.76 1czwE1 VAL 524 HG13 -0.10 0.04 -0.41 -0.04 0.97 0.46 1czwE1 VAL 524 HG23 -0.13 -0.01 -0.37 -0.04 0.95 0.40 1czwE1 GLY 525 H -0.07 0.22 0.08 -0.55 8.43 8.11 1czwE1 GLY 525 HA2 -0.04 0.06 0.37 -0.51 4.01 3.89 1czwE1 GLY 525 HA3 -0.05 -0.00 0.50 -0.51 4.01 3.95 1czwE1 ASP 526 H -0.04 0.13 0.23 -0.55 8.40 8.17 1czwE1 ASP 526 HA -0.02 0.20 0.68 -0.75 4.63 4.74 1czwE1 ASP 526 HB2 -0.01 0.00 0.14 -0.04 2.71 2.81 1czwE1 ASP 526 HB3 -0.01 -0.01 0.00 -0.04 2.70 2.64 1czwE1 LYS 527 H -0.06 0.53 -0.05 -0.55 8.42 8.29 1czwE1 LYS 527 HA -0.02 0.14 0.88 -0.75 4.32 4.57 1czwE1 LYS 527 HB2 -0.08 0.03 -0.03 -0.04 1.87 1.75 1czwE1 LYS 527 HB3 -0.06 0.01 -0.22 -0.04 1.79 1.48 1czwE1 LYS 527 HG2 -0.04 -0.09 -0.18 -0.04 1.46 1.11 1czwE1 LYS 527 HG3 -0.06 0.04 -0.20 -0.04 1.46 1.21 1czwE1 LYS 527 HD2 -0.02 -0.07 -0.31 -0.04 1.69 1.25 1czwE1 LYS 527 HD3 -0.00 0.04 -0.15 -0.04 1.68 1.53 1czwE1 LYS 527 HE2 -0.01 0.09 -0.21 -0.04 2.99 2.81 1czwE1 LYS 527 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 1czwE1 GLU 528 H 0.00 0.14 0.13 -0.55 8.60 8.33 1czwE1 GLU 528 HA -0.06 0.28 0.93 -0.75 4.29 4.68 1czwE1 GLU 528 HB2 0.03 0.02 0.01 -0.04 2.09 2.12 1czwE1 GLU 528 HB3 0.06 -0.12 0.19 -0.04 1.99 2.08 1czwE1 GLU 528 HG2 0.05 0.07 -0.08 -0.04 2.34 2.34 1czwE1 GLU 528 HG3 0.02 0.02 -0.08 -0.04 2.34 2.26 1czwE1 LEU 529 H 0.01 0.56 0.27 -0.55 8.37 8.67 1czwE1 LEU 529 HA 0.10 0.25 0.97 -0.75 4.35 4.92 1czwE1 LEU 529 HB2 -0.08 -0.06 -0.03 -0.04 1.64 1.43 1czwE1 LEU 529 HB3 0.26 0.06 -0.05 -0.04 1.64 1.87 1czwE1 LEU 529 HG -0.10 0.02 -0.22 -0.04 1.64 1.30 1czwE1 LEU 529 HD13 -0.08 -0.03 -0.22 -0.04 0.93 0.56 1czwE1 LEU 529 HD23 -0.20 -0.03 -0.24 -0.04 0.89 0.38 1czwE1 PHE 530 H 0.01 0.67 0.33 -0.55 8.34 8.80 1czwE1 PHE 530 HA 0.12 0.28 1.10 -0.75 4.62 5.36 1czwE1 PHE 530 HB2 -0.01 -0.04 -0.09 -0.04 3.15 2.96 1czwE1 PHE 530 HB3 0.02 -0.03 -0.22 -0.04 3.06 2.79 1czwE1 PHE 530 HD2 -0.02 0.04 -0.33 -0.04 7.28 6.92 1czwE1 PHE 530 HE2 -0.02 0.10 -0.10 -0.04 7.38 7.32 1czwE1 PHE 530 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 1czwE1 THR 531 H 0.04 0.62 0.41 -0.55 8.28 8.79 1czwE1 THR 531 HA -0.63 0.18 1.00 -0.75 4.39 4.18 1czwE1 THR 531 HB -1.79 0.05 -0.07 -0.04 4.32 2.47 1czwE1 THR 531 HG23 -0.07 0.03 -0.05 -0.04 1.22 1.09 1czwE1 ASN 532 H -0.16 0.23 0.20 -0.55 8.53 8.25 1czwE1 ASN 532 HA 0.03 0.23 0.97 -0.75 4.76 5.24 1czwE1 ASN 532 HB2 0.03 0.06 0.19 -0.04 2.88 3.12 1czwE1 ASN 532 HB3 0.13 0.01 0.03 -0.04 2.79 2.92 1czwE1 ASN 532 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1czwE1 ASN 532 HD22 0.06 0.03 0.01 -0.04 7.74 7.80 1czwE1 ARG 533 H -0.12 0.09 -0.03 -0.55 8.46 7.85 1czwE1 ARG 533 HA -0.04 0.18 0.83 -0.75 4.34 4.56 1czwE1 ARG 533 HB2 -0.07 -0.03 0.22 -0.04 1.90 1.98 1czwE1 ARG 533 HB3 -0.03 -0.01 0.10 -0.04 1.80 1.82 1czwE1 ARG 533 HG2 -0.12 -0.05 0.14 -0.04 1.67 1.60 1czwE1 ARG 533 HG3 -0.06 0.10 0.13 -0.04 1.67 1.80 1czwE1 ARG 533 HD2 -0.03 -0.00 0.07 -0.04 3.22 3.22 1czwE1 ARG 533 HD3 -0.05 0.00 -0.09 -0.04 3.22 3.05 1czwE1 ALA 534 H -0.02 0.28 0.16 -0.55 8.40 8.28 1czwE1 ALA 534 HA -0.04 0.12 0.31 -0.75 4.34 3.98 1czwE1 ALA 534 HB3 -0.01 0.03 0.11 -0.04 1.41 1.51 1czwE1 ASN 535 H -0.02 0.10 -0.21 -0.55 8.53 7.85 1czwE1 ASN 535 HA -0.03 0.08 0.37 -0.75 4.76 4.43 1czwE1 ASN 535 HB2 -0.01 -0.01 -0.01 -0.04 2.88 2.82 1czwE1 ASN 535 HB3 -0.01 0.04 -0.01 -0.04 2.79 2.76 1czwE1 ASN 535 HD21 -0.01 0.03 0.02 -0.04 7.03 7.04 1czwE1 ASN 535 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73 1czwE1 LEU 536 H -0.03 0.41 -0.35 -0.55 8.37 7.86 1czwE1 LEU 536 HA 0.05 0.09 0.58 -0.75 4.35 4.31 1czwE1 LEU 536 HB2 -0.01 0.18 0.08 -0.04 1.64 1.85 1czwE1 LEU 536 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.68 1czwE1 LEU 536 HG 0.06 -0.04 -0.04 -0.04 1.64 1.58 1czwE1 LEU 536 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 1czwE1 LEU 536 HD23 0.26 0.01 -0.06 -0.04 0.89 1.06 1czwE1 GLN 537 H -0.17 0.48 -0.27 -0.55 8.47 7.96 1czwE1 GLN 537 HA -1.01 0.04 0.29 -0.75 4.36 2.93 1czwE1 GLN 537 HB2 -0.23 0.05 0.14 -0.04 2.15 2.07 1czwE1 GLN 537 HB3 -0.62 -0.02 -0.02 -0.04 2.02 1.33 1czwE1 GLN 537 HG2 -0.72 -0.04 -0.05 -0.04 2.40 1.54 1czwE1 GLN 537 HG3 -0.23 0.04 0.06 -0.04 2.39 2.22 1czwE1 GLN 537 HE21 -0.00 0.12 -0.03 -0.04 6.97 7.02 1czwE1 GLN 537 HE22 -0.04 -0.05 -0.16 -0.04 7.69 7.40 1czwE1 SER 538 H -0.12 0.23 -0.06 -0.55 8.46 7.96 1czwE1 SER 538 HA -0.06 0.09 0.47 -0.75 4.49 4.24 1czwE1 SER 538 HB2 -0.04 0.02 0.05 -0.04 3.95 3.94 1czwE1 SER 538 HB3 -0.05 0.02 0.06 -0.04 3.93 3.92 1czwE1 LEU 539 H -0.06 0.20 -0.36 -0.55 8.37 7.60 1czwE1 LEU 539 HA -0.15 0.07 0.44 -0.75 4.35 3.96 1czwE1 LEU 539 HB2 0.04 0.05 0.09 -0.04 1.64 1.78 1czwE1 LEU 539 HB3 -0.43 -0.01 -0.00 -0.04 1.64 1.15 1czwE1 LEU 539 HG -0.06 0.18 0.10 -0.04 1.64 1.83 1czwE1 LEU 539 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1czwE1 LEU 539 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.65 1czwE1 LEU 540 H 0.10 0.66 -0.12 -0.55 8.37 8.46 1czwE1 LEU 540 HA 0.34 0.02 0.38 -0.75 4.35 4.33 1czwE1 LEU 540 HB2 0.34 0.13 0.08 -0.04 1.64 2.15 1czwE1 LEU 540 HB3 0.36 -0.04 -0.07 -0.04 1.64 1.85 1czwE1 LEU 540 HG 0.36 -0.00 -0.03 -0.04 1.64 1.93 1czwE1 LEU 540 HD13 0.45 -0.01 -0.17 -0.04 0.93 1.16 1czwE1 LEU 540 HD23 0.23 -0.01 -0.12 -0.04 0.89 0.94 1czwE1 LEU 541 H 0.11 0.52 -0.13 -0.55 8.37 8.32 1czwE1 LEU 541 HA 0.19 0.02 0.44 -0.75 4.35 4.25 1czwE1 LEU 541 HB2 0.19 0.05 0.09 -0.04 1.64 1.94 1czwE1 LEU 541 HB3 0.07 0.05 0.09 -0.04 1.64 1.81 1czwE1 LEU 541 HG 0.09 -0.02 -0.05 -0.04 1.64 1.62 1czwE1 LEU 541 HD13 0.19 -0.00 -0.00 -0.04 0.93 1.07 1czwE1 LEU 541 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.89 1czwE1 SER 542 H 0.03 0.60 -0.21 -0.55 8.46 8.33 1czwE1 SER 542 HA 0.02 0.01 0.42 -0.75 4.49 4.19 1czwE1 SER 542 HB2 -0.06 0.11 0.11 -0.04 3.95 4.06 1czwE1 SER 542 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.82 1czwE1 ALA 543 H 0.08 0.49 -0.21 -0.55 8.40 8.21 1czwE1 ALA 543 HA 0.09 -0.01 0.39 -0.75 4.34 4.05 1czwE1 ALA 543 HB3 0.26 0.03 0.03 -0.04 1.41 1.69 1czwE1 GLN 544 H 0.11 0.47 -0.27 -0.55 8.47 8.23 1czwE1 GLN 544 HA 0.06 0.02 0.50 -0.75 4.36 4.18 1czwE1 GLN 544 HB2 0.10 -0.04 0.06 -0.04 2.15 2.23 1czwE1 GLN 544 HB3 0.10 0.12 0.20 -0.04 2.02 2.39 1czwE1 GLN 544 HG2 0.06 0.02 -0.25 -0.04 2.40 2.20 1czwE1 GLN 544 HG3 0.06 0.12 -0.06 -0.04 2.39 2.46 1czwE1 GLN 544 HE21 0.10 -0.13 -0.03 -0.04 6.97 6.87 1czwE1 GLN 544 HE22 0.07 0.12 -0.11 -0.04 7.69 7.73 1czwE1 ILE 545 H 0.06 0.60 0.03 -0.55 8.25 8.40 1czwE1 ILE 545 HA 0.04 0.01 0.43 -0.75 4.18 3.91 1czwE1 ILE 545 HB 0.03 0.06 0.16 -0.04 1.89 2.10 1czwE1 ILE 545 HG12 0.04 -0.04 0.04 -0.04 1.49 1.50 1czwE1 ILE 545 HG13 0.06 0.10 0.09 -0.04 1.21 1.42 1czwE1 ILE 545 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 1czwE1 ILE 545 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.77 1czwE1 THR 546 H 0.04 0.41 -0.36 -0.55 8.28 7.82 1czwE1 THR 546 HA 0.02 0.17 0.81 -0.75 4.39 4.64 1czwE1 THR 546 HB 0.02 -0.05 0.13 -0.04 4.32 4.37 1czwE1 THR 546 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 1czwE1 GLY 547 H 0.04 0.39 -0.34 -0.55 8.43 7.97 1czwE1 GLY 547 HA2 0.03 0.03 0.36 -0.51 4.01 3.91 1czwE1 GLY 547 HA3 0.02 -0.03 0.33 -0.51 4.01 3.82 1czwE1 MET 548 H 0.05 0.40 -0.03 -0.55 8.47 8.34 1czwE1 MET 548 HA 0.04 0.14 0.51 -0.75 4.52 4.45 1czwE1 MET 548 HB2 0.12 -0.10 0.03 -0.04 2.15 2.16 1czwE1 MET 548 HB3 0.11 -0.00 0.02 -0.04 2.03 2.11 1czwE1 MET 548 HG2 0.06 0.03 -0.04 -0.04 2.63 2.64 1czwE1 MET 548 HG3 0.05 0.04 -0.07 -0.04 2.56 2.54 1czwE1 MET 548 HE3 0.05 -0.02 -0.12 -0.04 2.10 1.96 1czwE1 THR 549 H 0.03 0.47 0.18 -0.55 8.28 8.41 1czwE1 THR 549 HA -0.01 0.16 0.60 -0.75 4.39 4.39 1czwE1 THR 549 HB 0.00 -0.05 0.15 -0.04 4.32 4.38 1czwE1 THR 549 HG23 -0.03 -0.03 -0.13 -0.04 1.22 0.99 1czwE1 VAL 550 H -0.05 0.68 0.28 -0.55 8.24 8.61 1czwE1 VAL 550 HA -0.14 0.39 1.14 -0.75 4.13 4.76 1czwE1 VAL 550 HB -0.28 -0.02 -0.04 -0.04 2.12 1.74 1czwE1 VAL 550 HG13 0.01 0.00 -0.22 -0.04 0.97 0.72 1czwE1 VAL 550 HG23 -0.11 0.02 -0.13 -0.04 0.95 0.68 1czwE1 THR 551 H -0.19 0.47 0.29 -0.55 8.28 8.29 1czwE1 THR 551 HA -0.13 0.33 1.06 -0.75 4.39 4.89 1czwE1 THR 551 HB -0.11 -0.09 0.16 -0.04 4.32 4.25 1czwE1 THR 551 HG23 -0.08 0.01 -0.15 -0.04 1.22 0.96 1czwE1 ILE 552 H -0.19 0.54 0.24 -0.55 8.25 8.29 1czwE1 ILE 552 HA -0.29 0.19 0.87 -0.75 4.18 4.20 1czwE1 ILE 552 HB -0.30 -0.08 0.09 -0.04 1.89 1.55 1czwE1 ILE 552 HG12 -0.31 0.00 -0.17 -0.04 1.49 0.97 1czwE1 ILE 552 HG13 -0.44 -0.00 -0.14 -0.04 1.21 0.59 1czwE1 ILE 552 HG23 -0.69 0.01 -0.20 -0.04 0.93 0.01 1czwE1 ILE 552 HD13 -0.74 0.00 -0.18 -0.04 0.88 -0.08 1czwE1 LYS 553 H -0.10 0.59 0.23 -0.55 8.42 8.59 1czwE1 LYS 553 HA -0.07 0.15 0.98 -0.75 4.32 4.62 1czwE1 LYS 553 HB2 -0.03 -0.13 0.06 -0.04 1.87 1.72 1czwE1 LYS 553 HB3 -0.03 0.16 -0.27 -0.04 1.79 1.61 1czwE1 LYS 553 HG2 -0.05 0.02 -0.27 -0.04 1.46 1.12 1czwE1 LYS 553 HG3 -0.07 -0.10 -0.31 -0.04 1.46 0.93 1czwE1 LYS 553 HD2 -0.03 -0.12 -0.14 -0.04 1.69 1.36 1czwE1 LYS 553 HD3 -0.02 0.17 -0.10 -0.04 1.68 1.69 1czwE1 LYS 553 HE2 -0.04 -0.08 -0.11 -0.04 2.99 2.71 1czwE1 LYS 553 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.82 1czwE1 THR 554 H -0.05 0.57 0.06 -0.55 8.28 8.31 1czwE1 THR 554 HA -0.01 0.02 0.55 -0.75 4.39 4.19 1czwE1 THR 554 HB 0.02 0.02 -0.18 -0.04 4.32 4.14 1czwE1 THR 554 HG23 -0.08 -0.00 -0.47 -0.04 1.22 0.63 1czwE1 ASN 555 H -0.01 0.12 0.15 -0.55 8.53 8.23 1czwE1 ASN 555 HA -0.00 0.20 0.74 -0.75 4.76 4.95 1czwE1 ASN 555 HB2 0.00 -0.04 0.14 -0.04 2.88 2.95 1czwE1 ASN 555 HB3 0.02 0.03 0.07 -0.04 2.79 2.86 1czwE1 ASN 555 HD21 -0.00 0.03 0.03 -0.04 7.03 7.05 1czwE1 ASN 555 HD22 0.00 0.02 0.10 -0.04 7.74 7.82 1czwE1 ALA 556 H -0.03 0.07 -0.02 -0.55 8.40 7.88 1czwE1 ALA 556 HA 0.08 0.14 0.48 -0.75 4.34 4.29 1czwE1 ALA 556 HB3 -0.10 0.05 0.22 -0.04 1.41 1.54 1czwE1 CYS 557 H 0.01 0.55 -0.35 -0.55 8.50 8.16 1czwE1 CYS 557 HA -0.11 0.06 0.40 -0.75 4.58 4.17 1czwE1 CYS 557 HB2 -0.03 0.17 -0.03 -0.04 2.97 3.03 1czwE1 CYS 557 HB3 0.00 0.00 0.19 -0.04 2.97 3.12 1czwE1 HIS 558 H -0.37 0.61 0.19 -0.55 8.41 8.30 1czwE1 HIS 558 HA 0.00 0.08 0.54 -0.75 4.63 4.50 1czwE1 HIS 558 HB2 0.02 -0.01 0.06 -0.04 3.26 3.29 1czwE1 HIS 558 HB3 0.01 0.09 -0.15 -0.04 3.20 3.11 1czwE1 HIS 558 HD2 0.01 0.01 -0.31 -0.04 6.97 6.64 1czwE1 HIS 558 HE1 0.07 0.01 -0.19 -0.04 7.75 7.59 1czwE1 ASN 559 H 0.12 0.13 0.16 -0.55 8.53 8.39 1czwE1 ASN 559 HA 0.05 0.04 0.61 -0.75 4.76 4.71 1czwE1 ASN 559 HB2 0.09 -0.00 0.18 -0.04 2.88 3.10 1czwE1 ASN 559 HB3 0.08 0.04 0.04 -0.04 2.79 2.90 1czwE1 ASN 559 HD21 0.03 0.10 0.08 -0.04 7.03 7.20 1czwE1 ASN 559 HD22 0.04 -0.01 0.07 -0.04 7.74 7.80 1czwE1 GLY 560 H 0.10 0.64 0.40 -0.55 8.43 9.02 1czwE1 GLY 560 HA2 0.19 -0.05 0.33 -0.51 4.01 3.96 1czwE1 GLY 560 HA3 0.17 0.07 0.61 -0.51 4.01 4.35 1czwE1 GLY 561 H -0.09 0.51 -0.03 -0.55 8.43 8.26 1czwE1 GLY 561 HA2 -0.08 -0.05 0.51 -0.51 4.01 3.88 1czwE1 GLY 561 HA3 -0.43 0.35 0.46 -0.51 4.01 3.88 1czwE1 GLY 562 H -0.16 0.04 0.26 -0.55 8.43 8.02 1czwE1 GLY 562 HA2 -1.20 0.30 0.90 -0.51 4.01 3.49 1czwE1 GLY 562 HA3 -0.78 -0.05 0.39 -0.51 4.01 3.06 1czwE1 PHE 563 H -0.63 0.50 0.47 -0.55 8.34 8.13 1czwE1 PHE 563 HA -0.15 0.08 0.69 -0.75 4.62 4.49 1czwE1 PHE 563 HB2 -0.11 0.04 0.09 -0.04 3.15 3.12 1czwE1 PHE 563 HB3 -0.15 0.08 -0.26 -0.04 3.06 2.68 1czwE1 PHE 563 HD2 -0.13 -0.00 -0.30 -0.04 7.28 6.81 1czwE1 PHE 563 HE2 -0.02 0.01 -0.38 -0.04 7.38 6.95 1czwE1 PHE 563 HZ 0.06 0.00 -0.22 -0.04 7.32 7.12 1czwE1 SER 564 H 0.09 0.13 0.28 -0.55 8.46 8.41 1czwE1 SER 564 HA -0.12 0.09 0.64 -0.75 4.49 4.34 1czwE1 SER 564 HB2 -0.03 0.01 0.18 -0.04 3.95 4.06 1czwE1 SER 564 HB3 -0.10 0.01 0.04 -0.04 3.93 3.84 1czwE1 GLU 565 H 0.15 0.13 0.26 -0.55 8.60 8.60 1czwE1 GLU 565 HA 0.04 0.20 1.01 -0.75 4.29 4.79 1czwE1 GLU 565 HB2 0.02 0.10 0.21 -0.04 2.09 2.38 1czwE1 GLU 565 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 1czwE1 GLU 565 HG2 0.01 0.04 0.03 -0.04 2.34 2.39 1czwE1 GLU 565 HG3 0.01 -0.09 -0.18 -0.04 2.34 2.05 1czwE1 VAL 566 H -0.01 0.30 0.16 -0.55 8.24 8.14 1czwE1 VAL 566 HA -0.20 0.31 1.04 -0.75 4.13 4.53 1czwE1 VAL 566 HB -0.39 -0.03 -0.08 -0.04 2.12 1.58 1czwE1 VAL 566 HG13 -0.57 0.02 -0.18 -0.04 0.97 0.20 1czwE1 VAL 566 HG23 0.13 -0.01 -0.34 -0.04 0.95 0.70 1czwE1 ILE 567 H -0.25 0.56 0.33 -0.55 8.25 8.34 1czwE1 ILE 567 HA -0.08 0.14 0.86 -0.75 4.18 4.35 1czwE1 ILE 567 HB -0.10 -0.07 0.15 -0.04 1.89 1.82 1czwE1 ILE 567 HG12 -0.03 0.04 -0.03 -0.04 1.49 1.42 1czwE1 ILE 567 HG13 -0.08 -0.04 -0.19 -0.04 1.21 0.86 1czwE1 ILE 567 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.74 1czwE1 ILE 567 HD13 -0.04 0.00 -0.06 -0.04 0.88 0.75 1czwE1 PHE 568 H 0.14 0.22 0.11 -0.55 8.34 8.26 1czwE1 PHE 568 HA -0.00 0.20 0.87 -0.75 4.62 4.94 1czwE1 PHE 568 HB2 0.01 -0.01 0.11 -0.04 3.15 3.22 1czwE1 PHE 568 HB3 0.01 0.04 -0.04 -0.04 3.06 3.02 1czwE1 PHE 568 HD2 0.01 0.02 -0.07 -0.04 7.28 7.21 1czwE1 PHE 568 HE2 0.04 0.01 -0.18 -0.04 7.38 7.20 1czwE1 PHE 568 HZ 0.05 -0.04 -0.16 -0.04 7.32 7.13 1czwE1 ARG 569 H 0.08 0.67 0.16 -0.55 8.46 8.81 1czwE1 ARG 569 HA 0.06 0.23 0.75 -0.75 4.34 4.62 1czwE1 ARG 569 HB2 0.01 0.06 -0.08 -0.04 1.90 1.85 1czwE1 ARG 569 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 1czwE1 ARG 569 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 1czwE1 ARG 569 HG3 0.02 0.02 -0.09 -0.04 1.67 1.58 1czwE1 ARG 569 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 1czwE1 ARG 569 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15