============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1suyD1 ALA 501 HA 0.00 0.01 0.19 -0.75 4.34 3.79 1suyD1 ALA 501 HB3 0.00 -0.02 0.00 -0.04 1.41 1.35 1suyD1 MET 502 H 0.00 0.22 -0.02 -0.55 8.47 8.12 1suyD1 MET 502 HA 0.00 0.03 0.33 -0.75 4.52 4.13 1suyD1 MET 502 HB2 0.00 -0.11 0.05 -0.04 2.15 2.05 1suyD1 MET 502 HB3 0.00 0.05 0.29 -0.04 2.03 2.33 1suyD1 MET 502 HG2 0.00 -0.26 -1.50 -0.04 2.63 0.83 1suyD1 MET 502 HG3 0.00 -0.13 -0.27 -0.04 2.56 2.12 1suyD1 MET 502 HE3 0.00 -0.10 0.02 -0.04 2.10 1.99 1suyD1 ALA 503 H 0.00 0.19 -0.22 -0.55 8.40 7.82 1suyD1 ALA 503 HA 0.00 0.03 0.35 -0.75 4.34 3.96 1suyD1 ALA 503 HB3 0.00 -0.01 0.23 -0.04 1.41 1.59 1suyD1 GLY 504 H 0.00 0.24 -0.28 -0.55 8.43 7.84 1suyD1 GLY 504 HA2 0.00 0.06 0.27 -0.51 4.01 3.84 1suyD1 GLY 504 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 1suyD1 ILE 505 H 0.00 0.51 0.43 -0.55 8.25 8.65 1suyD1 ILE 505 HA 0.00 0.06 0.53 -0.75 4.18 4.02 1suyD1 ILE 505 HB 0.00 0.04 0.21 -0.04 1.89 2.10 1suyD1 ILE 505 HG12 0.00 0.02 -0.04 -0.04 1.49 1.42 1suyD1 ILE 505 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.10 1suyD1 ILE 505 HG23 0.00 0.00 -0.11 -0.04 0.93 0.79 1suyD1 ILE 505 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 1suyD1 ILE 506 H 0.00 0.27 0.19 -0.55 8.25 8.16 1suyD1 ILE 506 HA 0.00 -0.07 0.33 -0.75 4.18 3.69 1suyD1 ILE 506 HB 0.00 0.01 0.12 -0.04 1.89 1.98 1suyD1 ILE 506 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.41 1suyD1 ILE 506 HG13 0.00 0.18 0.10 -0.04 1.21 1.44 1suyD1 ILE 506 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1suyD1 ILE 506 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 1suyD1 SER 507 H 0.00 0.04 0.14 -0.55 8.46 8.10 1suyD1 SER 507 HA 0.00 0.23 0.89 -0.75 4.49 4.86 1suyD1 SER 507 HB2 0.00 0.15 0.07 -0.04 3.95 4.13 1suyD1 SER 507 HB3 0.00 -0.23 0.22 -0.04 3.93 3.88 1suyD1 GLY 508 H 0.00 0.14 0.10 -0.55 8.43 8.12 1suyD1 GLY 508 HA2 0.00 0.01 0.37 -0.51 4.01 3.89 1suyD1 GLY 508 HA3 0.00 0.20 0.69 -0.51 4.01 4.39 1suyD1 THR 509 H 0.00 0.20 -0.50 -0.55 8.28 7.44 1suyD1 THR 509 HA 0.00 0.02 0.21 -0.75 4.39 3.87 1suyD1 THR 509 HB 0.00 -0.04 0.18 -0.04 4.32 4.41 1suyD1 THR 509 HG23 0.00 -0.28 -0.72 -0.04 1.22 0.18 1suyD1 PRO 510 HA 0.00 -0.03 0.29 -0.51 4.44 4.19 1suyD1 PRO 510 HB2 0.00 0.04 -0.03 -0.04 2.28 2.26 1suyD1 PRO 510 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1suyD1 PRO 510 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 1suyD1 PRO 510 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 1suyD1 PRO 510 HD2 0.00 0.07 0.07 -0.04 3.68 3.78 1suyD1 PRO 510 HD3 0.00 0.16 0.06 -0.04 3.65 3.83 1suyD1 THR 511 H 0.00 0.06 0.15 -0.55 8.28 7.94 1suyD1 THR 511 HA 0.00 -0.01 0.36 -0.75 4.39 3.98 1suyD1 THR 511 HB 0.00 0.15 0.27 -0.04 4.32 4.69 1suyD1 THR 511 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 1suyD1 ARG 512 H 0.00 -0.11 0.05 -0.55 8.46 7.84 1suyD1 ARG 512 HA 0.00 0.20 0.89 -0.75 4.34 4.68 1suyD1 ARG 512 HB2 0.00 -0.08 0.02 -0.04 1.90 1.80 1suyD1 ARG 512 HB3 0.00 0.40 -0.12 -0.04 1.80 2.04 1suyD1 ARG 512 HG2 0.00 0.12 -0.09 -0.04 1.67 1.65 1suyD1 ARG 512 HG3 0.00 -0.32 0.11 -0.04 1.67 1.42 1suyD1 ARG 512 HD2 0.00 0.04 -0.05 -0.04 3.22 3.17 1suyD1 ARG 512 HD3 0.00 -0.08 -0.10 -0.04 3.22 3.00 1suyD1 ILE 513 H 0.00 -0.00 0.14 -0.55 8.25 7.84 1suyD1 ILE 513 HA 0.00 0.18 0.84 -0.75 4.18 4.45 1suyD1 ILE 513 HB 0.00 0.03 0.01 -0.04 1.89 1.89 1suyD1 ILE 513 HG12 0.00 -0.01 -0.11 -0.04 1.49 1.33 1suyD1 ILE 513 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.12 1suyD1 ILE 513 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1suyD1 ILE 513 HD13 0.00 0.01 -0.01 -0.04 0.88 0.83 1suyD1 SER 514 H 0.00 0.18 0.11 -0.55 8.46 8.20 1suyD1 SER 514 HA 0.00 0.12 0.69 -0.75 4.49 4.54 1suyD1 SER 514 HB2 0.00 -0.01 0.18 -0.04 3.95 4.08 1suyD1 SER 514 HB3 0.00 -0.00 0.03 -0.04 3.93 3.92 1suyD1 VAL 515 H 0.00 0.25 0.20 -0.55 8.24 8.14 1suyD1 VAL 515 HA 0.00 0.09 0.90 -0.75 4.13 4.36 1suyD1 VAL 515 HB 0.00 0.07 0.08 -0.04 2.12 2.23 1suyD1 VAL 515 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 1suyD1 VAL 515 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 1suyD1 ASP 516 H 0.00 0.03 0.17 -0.55 8.40 8.05 1suyD1 ASP 516 HA 0.00 0.25 0.83 -0.75 4.63 4.95 1suyD1 ASP 516 HB2 0.00 0.06 0.00 -0.04 2.71 2.73 1suyD1 ASP 516 HB3 0.00 -0.05 -0.02 -0.04 2.70 2.59 1suyD1 GLU 517 H 0.00 0.13 0.12 -0.55 8.60 8.31 1suyD1 GLU 517 HA 0.00 0.13 0.33 -0.75 4.29 4.00 1suyD1 GLU 517 HB2 0.00 0.01 0.20 -0.04 2.09 2.26 1suyD1 GLU 517 HB3 0.00 -0.23 0.24 -0.04 1.99 1.96 1suyD1 GLU 517 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 1suyD1 GLU 517 HG3 0.00 0.02 0.09 -0.04 2.34 2.41 1suyD1 LYS 518 H 0.00 0.08 0.04 -0.55 8.42 7.99 1suyD1 LYS 518 HA 0.00 0.08 0.30 -0.75 4.32 3.95 1suyD1 LYS 518 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 1suyD1 LYS 518 HB3 0.00 -0.08 0.03 -0.04 1.79 1.70 1suyD1 LYS 518 HG2 0.00 0.00 -0.59 -0.04 1.46 0.83 1suyD1 LYS 518 HG3 0.00 0.04 0.00 -0.04 1.46 1.46 1suyD1 LYS 518 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1suyD1 LYS 518 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 1suyD1 LYS 518 HE2 0.00 -0.02 -0.23 -0.04 2.99 2.70 1suyD1 LYS 518 HE3 0.00 -0.07 -0.13 -0.04 2.99 2.75 1suyD1 THR 519 H 0.00 -0.10 -2.31 -0.55 8.28 5.32 1suyD1 THR 519 HA 0.00 -0.38 0.31 -0.75 4.39 3.57 1suyD1 THR 519 HB 0.00 0.29 0.18 -0.04 4.32 4.75 1suyD1 THR 519 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 1suyD1 GLU 520 H 0.00 0.00 0.09 -0.55 8.60 8.14 1suyD1 GLU 520 HA 0.00 -0.10 0.34 -0.75 4.29 3.78 1suyD1 GLU 520 HB2 0.00 0.01 -0.02 -0.04 2.09 2.04 1suyD1 GLU 520 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 1suyD1 GLU 520 HG2 0.00 0.04 0.04 -0.04 2.34 2.37 1suyD1 GLU 520 HG3 0.00 -0.02 0.07 -0.04 2.34 2.36 1suyD1 LEU 521 H 0.00 -0.06 0.12 -0.55 8.37 7.89 1suyD1 LEU 521 HA 0.00 0.23 0.62 -0.75 4.35 4.45 1suyD1 LEU 521 HB2 0.00 0.18 -0.16 -0.04 1.64 1.62 1suyD1 LEU 521 HB3 0.00 -0.51 0.29 -0.04 1.64 1.39 1suyD1 LEU 521 HG 0.00 0.32 0.19 -0.04 1.64 2.11 1suyD1 LEU 521 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 1suyD1 LEU 521 HD23 0.00 -0.03 0.07 -0.04 0.89 0.89 1suyD1 ALA 522 H 0.00 0.26 0.16 -0.55 8.40 8.27 1suyD1 ALA 522 HA 0.00 0.16 0.47 -0.75 4.34 4.22 1suyD1 ALA 522 HB3 0.00 0.04 0.11 -0.04 1.41 1.51 1suyD1 ARG 523 H 0.00 0.00 -0.65 -0.55 8.46 7.26 1suyD1 ARG 523 HA 0.00 0.07 0.31 -0.75 4.34 3.97 1suyD1 ARG 523 HB2 0.00 0.06 0.08 -0.04 1.90 2.00 1suyD1 ARG 523 HB3 0.00 -0.11 0.06 -0.04 1.80 1.70 1suyD1 ARG 523 HG2 0.00 0.15 -0.59 -0.04 1.67 1.19 1suyD1 ARG 523 HG3 0.00 0.03 -0.17 -0.04 1.67 1.49 1suyD1 ARG 523 HD2 0.00 -0.31 0.06 -0.04 3.22 2.92 1suyD1 ARG 523 HD3 0.00 0.12 -0.03 -0.04 3.22 3.27 1suyD1 ILE 524 H 0.00 0.09 -1.05 -0.55 8.25 6.75 1suyD1 ILE 524 HA 0.00 0.09 0.43 -0.75 4.18 3.95 1suyD1 ILE 524 HB 0.00 -0.03 0.17 -0.04 1.89 1.99 1suyD1 ILE 524 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1suyD1 ILE 524 HG13 0.00 0.01 -0.41 -0.04 1.21 0.77 1suyD1 ILE 524 HG23 0.00 -0.00 -0.00 -0.04 0.93 0.88 1suyD1 ILE 524 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1suyD1 ALA 525 H 0.00 0.34 -0.73 -0.55 8.40 7.47 1suyD1 ALA 525 HA 0.00 0.04 0.38 -0.75 4.34 4.00 1suyD1 ALA 525 HB3 0.00 -0.03 -0.02 -0.04 1.41 1.32 1suyD1 LYS 526 H 0.00 3.54 1.79 -0.55 8.42 13.20 1suyD1 LYS 526 HA 0.00 0.02 0.38 -0.75 4.32 3.97 1suyD1 LYS 526 HB2 0.00 -0.00 -0.29 -0.04 1.87 1.54 1suyD1 LYS 526 HB3 0.00 -0.07 0.42 -0.04 1.79 2.09 1suyD1 LYS 526 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 1suyD1 LYS 526 HG3 0.00 -0.01 0.18 -0.04 1.46 1.58 1suyD1 LYS 526 HD2 0.00 0.03 0.08 -0.04 1.69 1.75 1suyD1 LYS 526 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1suyD1 LYS 526 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1suyD1 LYS 526 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 1suyD1 GLY 527 H 0.00 0.10 -0.05 -0.55 8.43 7.93 1suyD1 GLY 527 HA2 0.00 0.02 0.23 -0.51 4.01 3.75 1suyD1 GLY 527 HA3 0.00 0.14 0.44 -0.51 4.01 4.08 1suyD1 MET 528 H 0.00 0.07 -0.51 -0.55 8.47 7.48 1suyD1 MET 528 HA 0.00 0.20 0.63 -0.75 4.52 4.59 1suyD1 MET 528 HB2 0.00 0.06 0.05 -0.04 2.15 2.22 1suyD1 MET 528 HB3 0.00 -0.02 -0.01 -0.04 2.03 1.96 1suyD1 MET 528 HG2 0.00 0.04 -0.06 -0.04 2.63 2.56 1suyD1 MET 528 HG3 0.00 0.08 -0.08 -0.04 2.56 2.51 1suyD1 MET 528 HE3 0.00 0.01 0.03 -0.04 2.10 2.09 1suyD1 GLN 529 H 0.00 0.06 -0.06 -0.55 8.47 7.92 1suyD1 GLN 529 HA 0.00 0.09 0.32 -0.75 4.36 4.01 1suyD1 GLN 529 HB2 0.00 0.01 0.13 -0.04 2.15 2.24 1suyD1 GLN 529 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 1suyD1 GLN 529 HG2 0.00 0.03 0.09 -0.04 2.40 2.48 1suyD1 GLN 529 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 1suyD1 GLN 529 HE21 0.00 0.02 0.01 -0.04 6.97 6.95 1suyD1 GLN 529 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1suyD1 ASP 530 H 0.00 1.20 -0.01 -0.55 8.40 9.05 1suyD1 ASP 530 HA 0.00 0.16 0.74 -0.75 4.63 4.78 1suyD1 ASP 530 HB2 0.00 0.07 -0.17 -0.04 2.71 2.57 1suyD1 ASP 530 HB3 0.00 0.01 -0.09 -0.04 2.70 2.58 1suyD1 LEU 531 H 0.00 0.15 0.18 -0.55 8.37 8.15 1suyD1 LEU 531 HA 0.00 0.04 0.33 -0.75 4.35 3.97 1suyD1 LEU 531 HB2 0.00 0.04 0.20 -0.04 1.64 1.84 1suyD1 LEU 531 HB3 0.00 -0.01 0.23 -0.04 1.64 1.82 1suyD1 LEU 531 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 1suyD1 LEU 531 HD13 0.00 0.02 -0.04 -0.04 0.93 0.87 1suyD1 LEU 531 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 1suyD1 GLU 532 H 0.00 0.35 0.32 -0.55 8.60 8.72 1suyD1 GLU 532 HA 0.00 -0.03 0.33 -0.75 4.29 3.83 1suyD1 GLU 532 HB2 0.00 -0.29 0.04 -0.04 2.09 1.79 1suyD1 GLU 532 HB3 0.00 -0.09 0.17 -0.04 1.99 2.03 1suyD1 GLU 532 HG2 0.00 -12.44 5.03 -0.04 2.34 -5.11 1suyD1 GLU 532 HG3 0.00 -0.60 -0.48 -0.04 2.34 1.22 1suyD1 SER 533 H 0.00 0.08 -0.04 -0.55 8.46 7.95 1suyD1 SER 533 HA 0.00 -0.07 0.33 -0.75 4.49 4.00 1suyD1 SER 533 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 1suyD1 SER 533 HB3 0.00 0.09 -0.10 -0.04 3.93 3.88 1suyD1 GLU 534 H 0.00 0.00 0.08 -0.55 8.60 8.13 1suyD1 GLU 534 HA 0.00 0.29 0.77 -0.75 4.29 4.60 1suyD1 GLU 534 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1suyD1 GLU 534 HB3 0.00 0.08 0.03 -0.04 1.99 2.06 1suyD1 GLU 534 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 1suyD1 GLU 534 HG3 0.00 0.06 -0.05 -0.04 2.34 2.30