============================================================================= 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 10.977 -18.822 -4.936 -99.200 -91.000 TYR 14 0.840 13.804 -5.044 -2.570 -99.200 -91.000 PHE 20 1.000 9.068 -8.545 -5.377 -99.200 -91.000 PHE 30 1.000 15.455 -9.343 -14.320 -99.200 -91.000 HIS 58 0.900 15.957 -16.433 -20.366 -99.200 -91.000 PHE 63 1.000 7.858 -10.234 -14.179 -99.200 -91.000 PHE 68 1.000 -1.080 -8.317 -10.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1iE1 THR 501 HA -0.01 -0.03 0.13 -0.75 4.39 3.73 1d1iE1 THR 501 HB -0.01 -0.03 -0.10 -0.04 4.32 4.13 1d1iE1 THR 501 HG23 -0.01 0.02 -0.25 -0.04 1.22 0.93 1d1iE1 PRO 502 HA -0.02 0.03 0.50 -0.51 4.44 4.44 1d1iE1 PRO 502 HB2 -0.02 0.19 -0.02 -0.04 2.28 2.39 1d1iE1 PRO 502 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 1d1iE1 PRO 502 HG2 -0.02 0.15 -0.05 -0.04 2.03 2.06 1d1iE1 PRO 502 HG3 -0.01 0.02 0.05 -0.04 2.03 2.04 1d1iE1 PRO 502 HD2 -0.01 -0.03 -0.01 -0.04 3.68 3.58 1d1iE1 PRO 502 HD3 -0.01 0.12 0.08 -0.04 3.65 3.80 1d1iE1 ASP 503 H -0.03 0.07 0.13 -0.55 8.40 8.03 1d1iE1 ASP 503 HA -0.06 0.05 0.47 -0.75 4.63 4.34 1d1iE1 ASP 503 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.70 1d1iE1 ASP 503 HB3 -0.05 0.01 -0.14 -0.04 2.70 2.48 1d1iE1 CYS 504 H -0.09 0.62 0.39 -0.55 8.50 8.88 1d1iE1 CYS 504 HA -0.05 0.16 0.86 -0.75 4.58 4.79 1d1iE1 CYS 504 HB2 -0.07 0.09 0.01 -0.04 2.97 2.96 1d1iE1 CYS 504 HB3 -0.12 0.08 0.09 -0.04 2.97 2.98 1d1iE1 VAL 505 H -0.12 0.34 0.31 -0.55 8.24 8.22 1d1iE1 VAL 505 HA -0.07 0.21 0.89 -0.75 4.13 4.41 1d1iE1 VAL 505 HB -0.09 0.00 -0.20 -0.04 2.12 1.78 1d1iE1 VAL 505 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 1d1iE1 VAL 505 HG23 -0.16 -0.01 -0.12 -0.04 0.95 0.62 1d1iE1 THR 506 H -0.06 0.28 0.18 -0.55 8.28 8.12 1d1iE1 THR 506 HA -0.09 0.37 1.01 -0.75 4.39 4.92 1d1iE1 THR 506 HB -0.05 -0.02 0.07 -0.04 4.32 4.27 1d1iE1 THR 506 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.01 1d1iE1 GLY 507 H -0.07 0.63 0.36 -0.55 8.43 8.80 1d1iE1 GLY 507 HA2 -0.03 0.03 0.32 -0.51 4.01 3.81 1d1iE1 GLY 507 HA3 -0.05 0.06 0.66 -0.51 4.01 4.17 1d1iE1 LYS 508 H -0.02 0.10 0.18 -0.55 8.42 8.12 1d1iE1 LYS 508 HA -0.01 0.32 0.73 -0.75 4.32 4.61 1d1iE1 LYS 508 HB2 -0.01 -0.07 0.07 -0.04 1.87 1.82 1d1iE1 LYS 508 HB3 0.00 0.12 0.03 -0.04 1.79 1.90 1d1iE1 LYS 508 HG2 0.00 0.23 -0.16 -0.04 1.46 1.49 1d1iE1 LYS 508 HG3 -0.01 -0.18 -0.01 -0.04 1.46 1.22 1d1iE1 LYS 508 HD2 0.00 -0.07 0.01 -0.04 1.69 1.60 1d1iE1 LYS 508 HD3 0.01 0.11 0.00 -0.04 1.68 1.76 1d1iE1 LYS 508 HE2 -0.00 -0.12 -0.03 -0.04 2.99 2.80 1d1iE1 LYS 508 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1d1iE1 VAL 509 H 0.01 0.23 0.09 -0.55 8.24 8.02 1d1iE1 VAL 509 HA -0.06 0.11 0.56 -0.75 4.13 3.98 1d1iE1 VAL 509 HB 0.04 0.01 0.10 -0.04 2.12 2.23 1d1iE1 VAL 509 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.74 1d1iE1 VAL 509 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1d1iE1 GLU 510 H -0.11 0.59 0.38 -0.55 8.60 8.92 1d1iE1 GLU 510 HA 0.01 0.09 0.62 -0.75 4.29 4.26 1d1iE1 GLU 510 HB2 -0.06 0.01 0.09 -0.04 2.09 2.09 1d1iE1 GLU 510 HB3 -0.20 -0.06 0.11 -0.04 1.99 1.80 1d1iE1 GLU 510 HG2 0.17 -0.01 -0.13 -0.04 2.34 2.33 1d1iE1 GLU 510 HG3 0.05 -0.00 0.04 -0.04 2.34 2.38 1d1iE1 TYR 511 H -0.27 0.22 0.22 -0.55 8.29 7.91 1d1iE1 TYR 511 HA 0.01 0.14 0.35 -0.75 4.56 4.31 1d1iE1 TYR 511 HB2 -0.01 0.04 0.12 -0.04 3.06 3.17 1d1iE1 TYR 511 HB3 0.00 0.14 -0.01 -0.04 2.98 3.06 1d1iE1 TYR 511 HD2 -0.02 0.06 -0.37 -0.04 7.15 6.77 1d1iE1 TYR 511 HE2 -0.01 -0.01 -0.17 -0.04 6.85 6.62 1d1iE1 THR 512 H 0.15 0.26 0.19 -0.55 8.28 8.33 1d1iE1 THR 512 HA -0.09 0.32 1.02 -0.75 4.39 4.88 1d1iE1 THR 512 HB -0.55 -0.01 0.04 -0.04 4.32 3.76 1d1iE1 THR 512 HG23 0.16 -0.02 -0.18 -0.04 1.22 1.14 1d1iE1 LYS 513 H -0.51 0.54 0.28 -0.55 8.42 8.18 1d1iE1 LYS 513 HA -0.03 0.12 0.80 -0.75 4.32 4.46 1d1iE1 LYS 513 HB2 0.04 0.08 -0.21 -0.04 1.87 1.73 1d1iE1 LYS 513 HB3 -0.01 -0.07 -0.04 -0.04 1.79 1.63 1d1iE1 LYS 513 HG2 -0.01 -0.06 -0.46 -0.04 1.46 0.88 1d1iE1 LYS 513 HG3 0.01 0.06 -0.01 -0.04 1.46 1.48 1d1iE1 LYS 513 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.57 1d1iE1 LYS 513 HD3 0.01 -0.05 -0.13 -0.04 1.68 1.47 1d1iE1 LYS 513 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 1d1iE1 LYS 513 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1d1iE1 TYR 514 H 0.15 0.19 0.15 -0.55 8.29 8.23 1d1iE1 TYR 514 HA 0.16 0.18 0.92 -0.75 4.56 5.06 1d1iE1 TYR 514 HB2 0.21 -0.02 0.07 -0.04 3.06 3.28 1d1iE1 TYR 514 HB3 0.09 -0.01 0.08 -0.04 2.98 3.09 1d1iE1 TYR 514 HD2 0.19 -0.04 -0.19 -0.04 7.15 7.07 1d1iE1 TYR 514 HE2 0.06 -0.01 -0.02 -0.04 6.85 6.84 1d1iE1 ASN 515 H -0.33 0.57 0.23 -0.55 8.53 8.46 1d1iE1 ASN 515 HA 0.02 0.21 0.54 -0.75 4.76 4.78 1d1iE1 ASN 515 HB2 -0.11 -0.06 -0.08 -0.04 2.88 2.60 1d1iE1 ASN 515 HB3 -0.06 -0.09 -0.01 -0.04 2.79 2.58 1d1iE1 ASN 515 HD21 -0.02 0.01 -0.29 -0.04 7.03 6.69 1d1iE1 ASN 515 HD22 -0.06 -0.09 -0.44 -0.04 7.74 7.12 1d1iE1 ASP 516 H 0.01 0.17 0.14 -0.55 8.40 8.18 1d1iE1 ASP 516 HA 0.09 0.12 0.24 -0.75 4.63 4.33 1d1iE1 ASP 516 HB2 0.03 0.02 0.13 -0.04 2.71 2.85 1d1iE1 ASP 516 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1d1iE1 ASP 517 H -0.04 0.01 -0.30 -0.55 8.40 7.52 1d1iE1 ASP 517 HA 0.00 0.25 0.81 -0.75 4.63 4.93 1d1iE1 ASP 517 HB2 -0.03 0.05 0.16 -0.04 2.71 2.85 1d1iE1 ASP 517 HB3 -0.04 0.01 0.03 -0.04 2.70 2.66 1d1iE1 ASP 518 H -0.04 0.51 -0.32 -0.55 8.40 8.00 1d1iE1 ASP 518 HA -0.26 0.08 0.30 -0.75 4.63 3.99 1d1iE1 ASP 518 HB2 0.01 0.20 0.06 -0.04 2.71 2.94 1d1iE1 ASP 518 HB3 0.03 -0.07 0.18 -0.04 2.70 2.81 1d1iE1 THR 519 H -0.11 -0.09 -0.46 -0.55 8.28 7.06 1d1iE1 THR 519 HA -0.01 0.22 0.83 -0.75 4.39 4.67 1d1iE1 THR 519 HB 0.19 0.04 -0.07 -0.04 4.32 4.44 1d1iE1 THR 519 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1d1iE1 PHE 520 H 0.16 0.45 0.29 -0.55 8.34 8.69 1d1iE1 PHE 520 HA -0.07 0.26 1.05 -0.75 4.62 5.11 1d1iE1 PHE 520 HB2 -0.08 0.02 -0.21 -0.04 3.15 2.84 1d1iE1 PHE 520 HB3 -0.01 -0.06 0.08 -0.04 3.06 3.04 1d1iE1 PHE 520 HD2 0.07 -0.02 -0.14 -0.04 7.28 7.14 1d1iE1 PHE 520 HE2 0.17 -0.02 -0.13 -0.04 7.38 7.35 1d1iE1 PHE 520 HZ 0.12 -0.00 -0.09 -0.04 7.32 7.30 1d1iE1 THR 521 H -0.29 0.68 0.36 -0.55 8.28 8.49 1d1iE1 THR 521 HA 0.12 0.30 1.10 -0.75 4.39 5.16 1d1iE1 THR 521 HB -0.03 -0.05 0.05 -0.04 4.32 4.25 1d1iE1 THR 521 HG23 0.07 0.00 -0.25 -0.04 1.22 1.01 1d1iE1 VAL 522 H 0.10 0.72 0.41 -0.55 8.24 8.92 1d1iE1 VAL 522 HA -0.10 0.27 1.00 -0.75 4.13 4.54 1d1iE1 VAL 522 HB 0.16 -0.03 -0.17 -0.04 2.12 2.05 1d1iE1 VAL 522 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 1d1iE1 VAL 522 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 1d1iE1 LYS 523 H -0.37 0.51 0.28 -0.55 8.42 8.29 1d1iE1 LYS 523 HA -0.23 0.34 0.99 -0.75 4.32 4.66 1d1iE1 LYS 523 HB2 -0.97 -0.02 -0.02 -0.04 1.87 0.82 1d1iE1 LYS 523 HB3 -1.11 -0.14 0.19 -0.04 1.79 0.70 1d1iE1 LYS 523 HG2 -0.28 -0.03 -0.11 -0.04 1.46 1.01 1d1iE1 LYS 523 HG3 -0.21 0.07 -0.36 -0.04 1.46 0.91 1d1iE1 LYS 523 HD2 -0.12 0.08 -0.49 -0.04 1.69 1.12 1d1iE1 LYS 523 HD3 -0.02 -0.06 -0.18 -0.04 1.68 1.38 1d1iE1 LYS 523 HE2 -0.04 0.17 -0.30 -0.04 2.99 2.78 1d1iE1 LYS 523 HE3 0.01 -0.03 -0.32 -0.04 2.99 2.61 1d1iE1 VAL 524 H -0.15 0.57 0.10 -0.55 8.24 8.22 1d1iE1 VAL 524 HA -0.11 0.25 0.76 -0.75 4.13 4.27 1d1iE1 VAL 524 HB -0.16 -0.04 -0.11 -0.04 2.12 1.78 1d1iE1 VAL 524 HG13 -0.10 0.03 -0.41 -0.04 0.97 0.45 1d1iE1 VAL 524 HG23 -0.14 -0.01 -0.35 -0.04 0.95 0.41 1d1iE1 GLY 525 H -0.07 0.20 0.06 -0.55 8.43 8.08 1d1iE1 GLY 525 HA2 -0.04 0.06 0.37 -0.51 4.01 3.89 1d1iE1 GLY 525 HA3 -0.05 0.01 0.48 -0.51 4.01 3.93 1d1iE1 ASP 526 H -0.04 0.15 0.18 -0.55 8.40 8.14 1d1iE1 ASP 526 HA -0.02 0.19 0.67 -0.75 4.63 4.72 1d1iE1 ASP 526 HB2 -0.00 0.00 0.16 -0.04 2.71 2.82 1d1iE1 ASP 526 HB3 -0.01 -0.01 0.00 -0.04 2.70 2.64 1d1iE1 LYS 527 H -0.06 0.52 -0.19 -0.55 8.42 8.13 1d1iE1 LYS 527 HA -0.01 0.18 1.05 -0.75 4.32 4.79 1d1iE1 LYS 527 HB2 -0.07 0.03 -0.08 -0.04 1.87 1.70 1d1iE1 LYS 527 HB3 -0.03 0.04 -0.22 -0.04 1.79 1.54 1d1iE1 LYS 527 HG2 -0.03 -0.12 -0.33 -0.04 1.46 0.94 1d1iE1 LYS 527 HG3 -0.05 0.03 -0.21 -0.04 1.46 1.20 1d1iE1 LYS 527 HD2 -0.01 -0.04 -0.37 -0.04 1.69 1.23 1d1iE1 LYS 527 HD3 0.01 0.02 -0.15 -0.04 1.68 1.52 1d1iE1 LYS 527 HE2 -0.01 0.04 -0.26 -0.04 2.99 2.72 1d1iE1 LYS 527 HE3 0.03 0.05 -0.15 -0.04 2.99 2.88 1d1iE1 GLU 528 H 0.02 0.13 0.18 -0.55 8.60 8.38 1d1iE1 GLU 528 HA -0.05 0.29 0.93 -0.75 4.29 4.70 1d1iE1 GLU 528 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 1d1iE1 GLU 528 HB3 0.07 -0.09 0.10 -0.04 1.99 2.03 1d1iE1 GLU 528 HG2 0.06 0.07 -0.10 -0.04 2.34 2.32 1d1iE1 GLU 528 HG3 0.05 0.01 -0.09 -0.04 2.34 2.27 1d1iE1 LEU 529 H 0.03 0.70 0.37 -0.55 8.37 8.92 1d1iE1 LEU 529 HA 0.12 0.21 0.99 -0.75 4.35 4.93 1d1iE1 LEU 529 HB2 -0.05 -0.06 -0.04 -0.04 1.64 1.44 1d1iE1 LEU 529 HB3 0.29 0.05 -0.07 -0.04 1.64 1.86 1d1iE1 LEU 529 HG -0.09 0.01 -0.20 -0.04 1.64 1.31 1d1iE1 LEU 529 HD13 -0.06 0.00 -0.09 -0.04 0.93 0.75 1d1iE1 LEU 529 HD23 -0.18 -0.03 -0.25 -0.04 0.89 0.39 1d1iE1 PHE 530 H 0.03 0.61 0.27 -0.55 8.34 8.71 1d1iE1 PHE 530 HA 0.10 0.32 1.26 -0.75 4.62 5.54 1d1iE1 PHE 530 HB2 -0.02 -0.03 -0.13 -0.04 3.15 2.92 1d1iE1 PHE 530 HB3 0.01 -0.03 -0.23 -0.04 3.06 2.77 1d1iE1 PHE 530 HD2 -0.03 0.03 -0.38 -0.04 7.28 6.87 1d1iE1 PHE 530 HE2 -0.02 0.07 -0.09 -0.04 7.38 7.30 1d1iE1 PHE 530 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1d1iE1 THR 531 H -0.01 0.59 0.41 -0.55 8.28 8.72 1d1iE1 THR 531 HA -0.66 0.19 1.17 -0.75 4.39 4.33 1d1iE1 THR 531 HB -1.87 0.05 -0.10 -0.04 4.32 2.36 1d1iE1 THR 531 HG23 -0.10 0.03 -0.02 -0.04 1.22 1.08 1d1iE1 ASN 532 H -0.16 0.22 0.19 -0.55 8.53 8.24 1d1iE1 ASN 532 HA 0.04 0.19 0.84 -0.75 4.76 5.07 1d1iE1 ASN 532 HB2 0.03 0.05 0.16 -0.04 2.88 3.09 1d1iE1 ASN 532 HB3 0.13 0.01 0.06 -0.04 2.79 2.94 1d1iE1 ASN 532 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 1d1iE1 ASN 532 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1d1iE1 ARG 533 H -0.13 0.10 -0.14 -0.55 8.46 7.73 1d1iE1 ARG 533 HA -0.04 0.14 0.73 -0.75 4.34 4.42 1d1iE1 ARG 533 HB2 -0.08 0.01 0.20 -0.04 1.90 1.99 1d1iE1 ARG 533 HB3 -0.03 -0.03 0.11 -0.04 1.80 1.81 1d1iE1 ARG 533 HG2 -0.12 -0.04 0.14 -0.04 1.67 1.60 1d1iE1 ARG 533 HG3 -0.06 0.09 0.12 -0.04 1.67 1.78 1d1iE1 ARG 533 HD2 -0.03 0.02 0.05 -0.04 3.22 3.22 1d1iE1 ARG 533 HD3 -0.04 0.05 -0.11 -0.04 3.22 3.07 1d1iE1 ALA 534 H -0.02 0.27 0.18 -0.55 8.40 8.28 1d1iE1 ALA 534 HA -0.04 0.14 0.39 -0.75 4.34 4.08 1d1iE1 ALA 534 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1d1iE1 ASN 535 H -0.02 0.09 -0.20 -0.55 8.53 7.86 1d1iE1 ASN 535 HA -0.03 0.08 0.26 -0.75 4.76 4.32 1d1iE1 ASN 535 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.87 1d1iE1 ASN 535 HB3 -0.01 0.04 0.04 -0.04 2.79 2.81 1d1iE1 ASN 535 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 1d1iE1 ASN 535 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 1d1iE1 LEU 536 H -0.03 0.34 -0.40 -0.55 8.37 7.73 1d1iE1 LEU 536 HA 0.04 0.07 0.45 -0.75 4.35 4.16 1d1iE1 LEU 536 HB2 -0.01 0.19 0.07 -0.04 1.64 1.85 1d1iE1 LEU 536 HB3 0.11 -0.02 -0.02 -0.04 1.64 1.67 1d1iE1 LEU 536 HG 0.06 -0.05 -0.03 -0.04 1.64 1.58 1d1iE1 LEU 536 HD13 0.06 0.04 -0.04 -0.04 0.93 0.95 1d1iE1 LEU 536 HD23 0.27 0.00 -0.04 -0.04 0.89 1.08 1d1iE1 GLN 537 H -0.16 0.56 -0.26 -0.55 8.47 8.06 1d1iE1 GLN 537 HA -0.91 0.03 0.29 -0.75 4.36 3.01 1d1iE1 GLN 537 HB2 -0.21 0.05 0.16 -0.04 2.15 2.11 1d1iE1 GLN 537 HB3 -0.56 -0.02 -0.00 -0.04 2.02 1.39 1d1iE1 GLN 537 HG2 -0.72 -0.05 -0.04 -0.04 2.40 1.55 1d1iE1 GLN 537 HG3 -0.23 0.04 0.06 -0.04 2.39 2.21 1d1iE1 GLN 537 HE21 -0.01 0.08 0.03 -0.04 6.97 7.03 1d1iE1 GLN 537 HE22 -0.06 -0.02 -0.09 -0.04 7.69 7.48 1d1iE1 SER 538 H -0.12 0.22 -0.05 -0.55 8.46 7.97 1d1iE1 SER 538 HA -0.06 0.08 0.36 -0.75 4.49 4.12 1d1iE1 SER 538 HB2 -0.04 0.02 0.02 -0.04 3.95 3.90 1d1iE1 SER 538 HB3 -0.05 0.02 0.07 -0.04 3.93 3.93 1d1iE1 LEU 539 H -0.06 0.21 -0.26 -0.55 8.37 7.71 1d1iE1 LEU 539 HA -0.13 0.04 0.42 -0.75 4.35 3.93 1d1iE1 LEU 539 HB2 0.06 0.07 0.10 -0.04 1.64 1.83 1d1iE1 LEU 539 HB3 -0.36 -0.01 0.01 -0.04 1.64 1.24 1d1iE1 LEU 539 HG -0.05 0.21 0.11 -0.04 1.64 1.86 1d1iE1 LEU 539 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1d1iE1 LEU 539 HD23 -0.16 -0.02 -0.02 -0.04 0.89 0.66 1d1iE1 LEU 540 H 0.09 0.69 -0.12 -0.55 8.37 8.48 1d1iE1 LEU 540 HA 0.32 0.01 0.40 -0.75 4.35 4.33 1d1iE1 LEU 540 HB2 0.25 0.12 0.07 -0.04 1.64 2.04 1d1iE1 LEU 540 HB3 0.34 -0.05 -0.07 -0.04 1.64 1.82 1d1iE1 LEU 540 HG 0.33 -0.01 -0.03 -0.04 1.64 1.89 1d1iE1 LEU 540 HD13 0.41 -0.01 -0.17 -0.04 0.93 1.12 1d1iE1 LEU 540 HD23 0.19 -0.01 -0.12 -0.04 0.89 0.90 1d1iE1 LEU 541 H 0.07 0.56 -0.10 -0.55 8.37 8.35 1d1iE1 LEU 541 HA 0.18 0.02 0.45 -0.75 4.35 4.24 1d1iE1 LEU 541 HB2 0.17 0.03 0.08 -0.04 1.64 1.88 1d1iE1 LEU 541 HB3 0.06 0.05 0.08 -0.04 1.64 1.79 1d1iE1 LEU 541 HG 0.09 -0.02 -0.07 -0.04 1.64 1.60 1d1iE1 LEU 541 HD13 0.18 -0.01 0.01 -0.04 0.93 1.07 1d1iE1 LEU 541 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 1d1iE1 SER 542 H 0.03 0.58 -0.19 -0.55 8.46 8.34 1d1iE1 SER 542 HA 0.02 -0.00 0.41 -0.75 4.49 4.17 1d1iE1 SER 542 HB2 -0.05 0.14 0.17 -0.04 3.95 4.17 1d1iE1 SER 542 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.81 1d1iE1 ALA 543 H 0.09 0.55 -0.12 -0.55 8.40 8.37 1d1iE1 ALA 543 HA 0.09 -0.02 0.40 -0.75 4.34 4.05 1d1iE1 ALA 543 HB3 0.26 0.03 0.04 -0.04 1.41 1.71 1d1iE1 GLN 544 H 0.11 0.54 -0.18 -0.55 8.47 8.39 1d1iE1 GLN 544 HA 0.06 -0.00 0.46 -0.75 4.36 4.12 1d1iE1 GLN 544 HB2 0.11 -0.05 0.06 -0.04 2.15 2.23 1d1iE1 GLN 544 HB3 0.10 0.12 0.18 -0.04 2.02 2.38 1d1iE1 GLN 544 HG2 0.07 0.02 -0.25 -0.04 2.40 2.20 1d1iE1 GLN 544 HG3 0.06 0.13 -0.06 -0.04 2.39 2.48 1d1iE1 GLN 544 HE21 0.11 -0.16 -0.02 -0.04 6.97 6.86 1d1iE1 GLN 544 HE22 0.08 0.14 -0.11 -0.04 7.69 7.76 1d1iE1 ILE 545 H 0.06 0.57 -0.04 -0.55 8.25 8.29 1d1iE1 ILE 545 HA 0.04 0.01 0.39 -0.75 4.18 3.87 1d1iE1 ILE 545 HB 0.03 0.05 0.18 -0.04 1.89 2.11 1d1iE1 ILE 545 HG12 0.04 -0.04 0.04 -0.04 1.49 1.49 1d1iE1 ILE 545 HG13 0.06 0.08 0.08 -0.04 1.21 1.39 1d1iE1 ILE 545 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 1d1iE1 ILE 545 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.79 1d1iE1 THR 546 H 0.04 0.51 -0.16 -0.55 8.28 8.11 1d1iE1 THR 546 HA 0.02 0.11 0.55 -0.75 4.39 4.32 1d1iE1 THR 546 HB 0.02 -0.05 0.11 -0.04 4.32 4.35 1d1iE1 THR 546 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1d1iE1 GLY 547 H 0.04 0.37 -0.32 -0.55 8.43 7.97 1d1iE1 GLY 547 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 1d1iE1 GLY 547 HA3 0.02 0.01 0.45 -0.51 4.01 3.98 1d1iE1 MET 548 H 0.05 0.34 0.01 -0.55 8.47 8.32 1d1iE1 MET 548 HA 0.04 0.09 0.37 -0.75 4.52 4.27 1d1iE1 MET 548 HB2 0.12 -0.11 0.04 -0.04 2.15 2.16 1d1iE1 MET 548 HB3 0.11 0.10 0.02 -0.04 2.03 2.21 1d1iE1 MET 548 HG2 0.05 0.02 -0.05 -0.04 2.63 2.62 1d1iE1 MET 548 HG3 0.05 0.01 -0.05 -0.04 2.56 2.53 1d1iE1 MET 548 HE3 0.06 -0.01 -0.11 -0.04 2.10 1.99 1d1iE1 THR 549 H 0.03 0.32 0.18 -0.55 8.28 8.26 1d1iE1 THR 549 HA -0.01 0.15 0.66 -0.75 4.39 4.44 1d1iE1 THR 549 HB -0.00 -0.07 0.11 -0.04 4.32 4.32 1d1iE1 THR 549 HG23 -0.03 -0.03 -0.13 -0.04 1.22 1.00 1d1iE1 VAL 550 H -0.06 0.67 0.32 -0.55 8.24 8.62 1d1iE1 VAL 550 HA -0.13 0.35 1.23 -0.75 4.13 4.83 1d1iE1 VAL 550 HB -0.31 -0.02 -0.03 -0.04 2.12 1.72 1d1iE1 VAL 550 HG13 -0.03 0.00 -0.22 -0.04 0.97 0.68 1d1iE1 VAL 550 HG23 -0.13 0.01 -0.15 -0.04 0.95 0.64 1d1iE1 THR 551 H -0.20 0.50 0.33 -0.55 8.28 8.36 1d1iE1 THR 551 HA -0.13 0.29 1.13 -0.75 4.39 4.92 1d1iE1 THR 551 HB -0.10 -0.08 0.10 -0.04 4.32 4.19 1d1iE1 THR 551 HG23 -0.09 0.00 -0.21 -0.04 1.22 0.88 1d1iE1 ILE 552 H -0.19 0.59 0.29 -0.55 8.25 8.38 1d1iE1 ILE 552 HA -0.27 0.27 1.09 -0.75 4.18 4.51 1d1iE1 ILE 552 HB -0.34 -0.06 0.07 -0.04 1.89 1.52 1d1iE1 ILE 552 HG12 -0.65 0.04 -0.15 -0.04 1.49 0.69 1d1iE1 ILE 552 HG13 -0.36 -0.08 -0.32 -0.04 1.21 0.41 1d1iE1 ILE 552 HG23 -0.64 0.01 -0.23 -0.04 0.93 0.03 1d1iE1 ILE 552 HD13 -0.62 -0.00 -0.19 -0.04 0.88 0.03 1d1iE1 LYS 553 H -0.10 0.59 0.22 -0.55 8.42 8.57 1d1iE1 LYS 553 HA -0.07 0.19 0.93 -0.75 4.32 4.61 1d1iE1 LYS 553 HB2 -0.03 -0.13 -0.01 -0.04 1.87 1.66 1d1iE1 LYS 553 HB3 -0.03 0.12 -0.35 -0.04 1.79 1.49 1d1iE1 LYS 553 HG2 -0.05 0.04 -0.42 -0.04 1.46 0.99 1d1iE1 LYS 553 HG3 -0.07 -0.14 -0.44 -0.04 1.46 0.77 1d1iE1 LYS 553 HD2 -0.05 -0.08 -0.18 -0.04 1.69 1.35 1d1iE1 LYS 553 HD3 -0.03 -0.07 -0.14 -0.04 1.68 1.39 1d1iE1 LYS 553 HE2 -0.02 -0.09 -0.07 -0.04 2.99 2.77 1d1iE1 LYS 553 HE3 -0.02 0.37 -0.03 -0.04 2.99 3.27 1d1iE1 THR 554 H -0.05 0.60 0.12 -0.55 8.28 8.40 1d1iE1 THR 554 HA -0.02 0.00 0.58 -0.75 4.39 4.20 1d1iE1 THR 554 HB 0.02 0.02 -0.10 -0.04 4.32 4.21 1d1iE1 THR 554 HG23 -0.08 0.00 -0.39 -0.04 1.22 0.71 1d1iE1 ASN 555 H -0.02 0.13 0.15 -0.55 8.53 8.25 1d1iE1 ASN 555 HA -0.01 0.20 0.72 -0.75 4.76 4.91 1d1iE1 ASN 555 HB2 -0.00 -0.03 0.14 -0.04 2.88 2.95 1d1iE1 ASN 555 HB3 0.01 0.02 0.10 -0.04 2.79 2.88 1d1iE1 ASN 555 HD21 -0.00 0.05 0.03 -0.04 7.03 7.06 1d1iE1 ASN 555 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 1d1iE1 ALA 556 H -0.05 0.11 -0.13 -0.55 8.40 7.77 1d1iE1 ALA 556 HA 0.01 0.17 0.62 -0.75 4.34 4.38 1d1iE1 ALA 556 HB3 -0.13 0.04 0.18 -0.04 1.41 1.46 1d1iE1 CYS 557 H -0.02 0.38 -0.36 -0.55 8.50 7.95 1d1iE1 CYS 557 HA -0.12 0.09 0.52 -0.75 4.58 4.32 1d1iE1 CYS 557 HB2 -0.05 0.14 -0.07 -0.04 2.97 2.96 1d1iE1 CYS 557 HB3 -0.01 0.01 0.15 -0.04 2.97 3.08 1d1iE1 HIS 558 H -0.28 0.57 0.18 -0.55 8.41 8.33 1d1iE1 HIS 558 HA 0.01 0.09 0.56 -0.75 4.63 4.54 1d1iE1 HIS 558 HB2 0.02 -0.00 0.03 -0.04 3.26 3.27 1d1iE1 HIS 558 HB3 0.01 0.09 -0.18 -0.04 3.20 3.08 1d1iE1 HIS 558 HD2 0.02 0.02 -0.29 -0.04 6.97 6.68 1d1iE1 HIS 558 HE1 0.07 0.01 -0.17 -0.04 7.75 7.62 1d1iE1 ASN 559 H 0.13 0.13 0.16 -0.55 8.53 8.39 1d1iE1 ASN 559 HA 0.07 0.05 0.55 -0.75 4.76 4.67 1d1iE1 ASN 559 HB2 0.08 -0.00 0.21 -0.04 2.88 3.13 1d1iE1 ASN 559 HB3 0.08 0.03 0.06 -0.04 2.79 2.92 1d1iE1 ASN 559 HD21 0.03 0.22 0.15 -0.04 7.03 7.39 1d1iE1 ASN 559 HD22 0.04 -0.03 0.12 -0.04 7.74 7.84 1d1iE1 GLY 560 H 0.11 0.73 0.44 -0.55 8.43 9.16 1d1iE1 GLY 560 HA2 0.18 -0.06 0.29 -0.51 4.01 3.91 1d1iE1 GLY 560 HA3 0.17 0.07 0.53 -0.51 4.01 4.26 1d1iE1 GLY 561 H 0.01 0.44 0.07 -0.55 8.43 8.40 1d1iE1 GLY 561 HA2 0.00 -0.02 0.50 -0.51 4.01 3.98 1d1iE1 GLY 561 HA3 -0.41 0.31 0.43 -0.51 4.01 3.82 1d1iE1 GLY 562 H -0.12 0.05 0.25 -0.55 8.43 8.07 1d1iE1 GLY 562 HA2 -1.24 0.31 0.84 -0.51 4.01 3.41 1d1iE1 GLY 562 HA3 -0.69 -0.05 0.39 -0.51 4.01 3.15 1d1iE1 PHE 563 H -0.65 0.53 0.44 -0.55 8.34 8.11 1d1iE1 PHE 563 HA -0.16 0.07 0.69 -0.75 4.62 4.47 1d1iE1 PHE 563 HB2 -0.12 0.07 0.08 -0.04 3.15 3.13 1d1iE1 PHE 563 HB3 -0.16 0.09 -0.30 -0.04 3.06 2.64 1d1iE1 PHE 563 HD2 -0.13 0.01 -0.37 -0.04 7.28 6.75 1d1iE1 PHE 563 HE2 -0.03 0.03 -0.37 -0.04 7.38 6.97 1d1iE1 PHE 563 HZ 0.05 0.00 -0.21 -0.04 7.32 7.12 1d1iE1 SER 564 H 0.06 0.11 0.28 -0.55 8.46 8.36 1d1iE1 SER 564 HA -0.15 0.10 0.62 -0.75 4.49 4.31 1d1iE1 SER 564 HB2 -0.03 -0.00 0.15 -0.04 3.95 4.03 1d1iE1 SER 564 HB3 -0.09 -0.00 0.08 -0.04 3.93 3.87 1d1iE1 GLU 565 H 0.13 0.12 0.27 -0.55 8.60 8.58 1d1iE1 GLU 565 HA 0.05 0.20 0.95 -0.75 4.29 4.74 1d1iE1 GLU 565 HB2 0.01 0.11 0.20 -0.04 2.09 2.37 1d1iE1 GLU 565 HB3 -0.00 0.05 0.00 -0.04 1.99 2.00 1d1iE1 GLU 565 HG2 0.02 0.05 -0.07 -0.04 2.34 2.29 1d1iE1 GLU 565 HG3 0.02 -0.16 -0.03 -0.04 2.34 2.13 1d1iE1 VAL 566 H -0.01 0.33 0.24 -0.55 8.24 8.25 1d1iE1 VAL 566 HA -0.20 0.31 1.12 -0.75 4.13 4.61 1d1iE1 VAL 566 HB -0.38 -0.04 -0.11 -0.04 2.12 1.55 1d1iE1 VAL 566 HG13 -0.64 0.01 -0.23 -0.04 0.97 0.07 1d1iE1 VAL 566 HG23 0.10 0.01 -0.38 -0.04 0.95 0.64 1d1iE1 ILE 567 H -0.25 0.60 0.36 -0.55 8.25 8.40 1d1iE1 ILE 567 HA -0.07 0.14 0.88 -0.75 4.18 4.37 1d1iE1 ILE 567 HB -0.10 -0.06 0.13 -0.04 1.89 1.82 1d1iE1 ILE 567 HG12 -0.02 0.04 -0.05 -0.04 1.49 1.41 1d1iE1 ILE 567 HG13 -0.07 -0.06 -0.26 -0.04 1.21 0.77 1d1iE1 ILE 567 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 1d1iE1 ILE 567 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.72 1d1iE1 PHE 568 H 0.18 0.21 0.14 -0.55 8.34 8.31 1d1iE1 PHE 568 HA -0.01 0.23 0.94 -0.75 4.62 5.03 1d1iE1 PHE 568 HB2 0.00 -0.02 0.12 -0.04 3.15 3.21 1d1iE1 PHE 568 HB3 0.00 0.04 -0.03 -0.04 3.06 3.03 1d1iE1 PHE 568 HD2 0.01 0.03 -0.05 -0.04 7.28 7.23 1d1iE1 PHE 568 HE2 0.03 0.01 -0.18 -0.04 7.38 7.21 1d1iE1 PHE 568 HZ 0.04 -0.04 -0.16 -0.04 7.32 7.13 1d1iE1 ARG 569 H 0.07 0.75 0.17 -0.55 8.46 8.89 1d1iE1 ARG 569 HA 0.06 0.25 0.80 -0.75 4.34 4.69 1d1iE1 ARG 569 HB2 0.01 0.01 0.06 -0.04 1.90 1.95 1d1iE1 ARG 569 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1d1iE1 ARG 569 HG2 0.01 0.04 -0.18 -0.04 1.67 1.50 1d1iE1 ARG 569 HG3 -0.00 -0.04 -0.41 -0.04 1.67 1.18 1d1iE1 ARG 569 HD2 -0.02 -0.01 -0.14 -0.04 3.22 3.02 1d1iE1 ARG 569 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12