============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 27 0.900 30.463 17.999 106.462 -99.200 -91.000 TYR 34 0.840 31.789 15.593 117.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1svfB1 GLN 440 HA 0.00 -0.07 0.19 -0.75 4.36 3.72 1svfB1 GLN 440 HB2 0.00 -0.03 -0.06 -0.04 2.15 2.02 1svfB1 GLN 440 HB3 0.00 0.03 0.01 -0.04 2.02 2.02 1svfB1 GLN 440 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 1svfB1 GLN 440 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 1svfB1 GLN 440 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1svfB1 GLN 440 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1svfB1 ILE 441 H 0.00 0.22 0.15 -0.55 8.25 8.07 1svfB1 ILE 441 HA 0.00 0.16 0.74 -0.75 4.18 4.33 1svfB1 ILE 441 HB 0.00 -0.01 0.08 -0.04 1.89 1.92 1svfB1 ILE 441 HG12 0.00 -0.03 -0.05 -0.04 1.49 1.37 1svfB1 ILE 441 HG13 0.00 -0.03 -0.26 -0.04 1.21 0.89 1svfB1 ILE 441 HG23 0.00 0.01 -0.15 -0.04 0.93 0.74 1svfB1 ILE 441 HD13 0.00 0.02 -0.09 -0.04 0.88 0.77 1svfB1 LEU 442 H 0.00 0.12 0.12 -0.55 8.37 8.07 1svfB1 LEU 442 HA 0.00 0.05 0.57 -0.75 4.35 4.21 1svfB1 LEU 442 HB2 0.00 -0.03 0.13 -0.04 1.64 1.70 1svfB1 LEU 442 HB3 0.00 0.01 0.08 -0.04 1.64 1.69 1svfB1 LEU 442 HG 0.00 0.17 0.02 -0.04 1.64 1.79 1svfB1 LEU 442 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1svfB1 LEU 442 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1svfB1 SER 443 H 0.00 0.08 0.19 -0.55 8.46 8.18 1svfB1 SER 443 HA 0.00 0.10 0.49 -0.75 4.49 4.33 1svfB1 SER 443 HB2 0.00 -0.00 0.05 -0.04 3.95 3.95 1svfB1 SER 443 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 1svfB1 ILE 444 H 0.00 0.17 0.10 -0.55 8.25 7.97 1svfB1 ILE 444 HA 0.00 0.16 0.92 -0.75 4.18 4.51 1svfB1 ILE 444 HB 0.00 -0.03 0.13 -0.04 1.89 1.95 1svfB1 ILE 444 HG12 0.00 0.06 -0.14 -0.04 1.49 1.37 1svfB1 ILE 444 HG13 0.00 -0.02 -0.16 -0.04 1.21 0.99 1svfB1 ILE 444 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 1svfB1 ILE 444 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 1svfB1 ASP 445 H 0.00 0.15 0.06 -0.55 8.40 8.06 1svfB1 ASP 445 HA 0.00 0.08 0.40 -0.75 4.63 4.35 1svfB1 ASP 445 HB2 0.00 -0.02 0.12 -0.04 2.71 2.77 1svfB1 ASP 445 HB3 0.00 -0.00 -0.03 -0.04 2.70 2.62 1svfB1 PRO 446 HA 0.00 0.01 0.50 -0.51 4.44 4.44 1svfB1 PRO 446 HB2 0.00 -0.03 0.06 -0.04 2.28 2.28 1svfB1 PRO 446 HB3 0.00 0.03 0.09 -0.04 2.02 2.09 1svfB1 PRO 446 HG2 0.00 0.00 0.10 -0.04 2.03 2.09 1svfB1 PRO 446 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 1svfB1 PRO 446 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 1svfB1 PRO 446 HD3 0.00 0.19 0.28 -0.04 3.65 4.08 1svfB1 LEU 447 H 0.00 0.10 0.19 -0.55 8.37 8.11 1svfB1 LEU 447 HA 0.00 0.07 0.45 -0.75 4.35 4.11 1svfB1 LEU 447 HB2 0.00 0.07 0.12 -0.04 1.64 1.79 1svfB1 LEU 447 HB3 0.00 -0.02 0.15 -0.04 1.64 1.73 1svfB1 LEU 447 HG 0.00 -0.11 -0.30 -0.04 1.64 1.18 1svfB1 LEU 447 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1svfB1 LEU 447 HD23 0.00 0.01 -0.02 -0.04 0.89 0.83 1svfB1 ASP 448 H 0.00 0.21 0.13 -0.55 8.40 8.19 1svfB1 ASP 448 HA 0.00 0.13 0.96 -0.75 4.63 4.97 1svfB1 ASP 448 HB2 0.00 0.16 -0.12 -0.04 2.71 2.72 1svfB1 ASP 448 HB3 0.00 0.04 0.18 -0.04 2.70 2.88 1svfB1 ILE 449 H 0.00 0.26 0.06 -0.55 8.25 8.02 1svfB1 ILE 449 HA 0.00 0.23 0.92 -0.75 4.18 4.58 1svfB1 ILE 449 HB 0.00 -0.04 0.19 -0.04 1.89 2.01 1svfB1 ILE 449 HG12 0.00 0.02 -0.04 -0.04 1.49 1.43 1svfB1 ILE 449 HG13 0.00 -0.01 -0.17 -0.04 1.21 0.99 1svfB1 ILE 449 HG23 0.00 0.02 -0.09 -0.04 0.93 0.82 1svfB1 ILE 449 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 1svfB1 SER 450 H 0.00 0.16 -0.06 -0.55 8.46 8.02 1svfB1 SER 450 HA 0.00 0.10 0.40 -0.75 4.49 4.24 1svfB1 SER 450 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 1svfB1 SER 450 HB3 0.00 0.05 0.12 -0.04 3.93 4.07 1svfB1 GLN 451 H 0.00 0.13 -0.23 -0.55 8.47 7.82 1svfB1 GLN 451 HA 0.00 0.12 0.47 -0.75 4.36 4.20 1svfB1 GLN 451 HB2 0.00 0.01 0.06 -0.04 2.15 2.17 1svfB1 GLN 451 HB3 0.00 0.06 -0.00 -0.04 2.02 2.04 1svfB1 GLN 451 HG2 0.00 0.04 0.00 -0.04 2.40 2.40 1svfB1 GLN 451 HG3 0.00 -0.06 0.00 -0.04 2.39 2.29 1svfB1 GLN 451 HE21 0.00 0.04 0.00 -0.04 6.97 6.97 1svfB1 GLN 451 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1svfB1 ASN 452 H 0.00 0.11 -0.19 -0.55 8.53 7.91 1svfB1 ASN 452 HA 0.00 0.08 0.43 -0.75 4.76 4.52 1svfB1 ASN 452 HB2 0.00 0.11 0.17 -0.04 2.88 3.12 1svfB1 ASN 452 HB3 0.00 0.02 0.01 -0.04 2.79 2.78 1svfB1 ASN 452 HD21 0.00 0.04 0.05 -0.04 7.03 7.09 1svfB1 ASN 452 HD22 0.00 -0.01 0.10 -0.04 7.74 7.79 1svfB1 LEU 453 H 0.00 0.49 -0.11 -0.55 8.37 8.20 1svfB1 LEU 453 HA 0.00 0.04 0.44 -0.75 4.35 4.08 1svfB1 LEU 453 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 1svfB1 LEU 453 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 1svfB1 LEU 453 HG 0.00 0.11 0.05 -0.04 1.64 1.75 1svfB1 LEU 453 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1svfB1 LEU 453 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 1svfB1 ALA 454 H 0.00 0.49 -0.18 -0.55 8.40 8.16 1svfB1 ALA 454 HA -0.00 0.02 0.46 -0.75 4.34 4.06 1svfB1 ALA 454 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 1svfB1 ALA 455 H 0.00 0.50 -0.18 -0.55 8.40 8.18 1svfB1 ALA 455 HA 0.00 0.00 0.44 -0.75 4.34 4.03 1svfB1 ALA 455 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1svfB1 VAL 456 H 0.00 0.47 -0.18 -0.55 8.24 7.98 1svfB1 VAL 456 HA 0.00 0.01 0.43 -0.75 4.13 3.83 1svfB1 VAL 456 HB 0.00 0.16 0.23 -0.04 2.12 2.47 1svfB1 VAL 456 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.82 1svfB1 VAL 456 HG23 0.00 0.06 0.05 -0.04 0.95 1.02 1svfB1 ASN 457 H -0.00 0.54 -0.07 -0.55 8.53 8.46 1svfB1 ASN 457 HA -0.00 0.01 0.42 -0.75 4.76 4.43 1svfB1 ASN 457 HB2 -0.00 0.11 0.16 -0.04 2.88 3.10 1svfB1 ASN 457 HB3 -0.00 -0.04 0.06 -0.04 2.79 2.77 1svfB1 ASN 457 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.92 1svfB1 ASN 457 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 1svfB1 LYS 458 H -0.00 0.51 -0.20 -0.55 8.42 8.17 1svfB1 LYS 458 HA -0.01 0.03 0.51 -0.75 4.32 4.10 1svfB1 LYS 458 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 1svfB1 LYS 458 HB3 -0.00 0.09 0.16 -0.04 1.79 2.00 1svfB1 LYS 458 HG2 -0.01 -0.02 -0.17 -0.04 1.46 1.22 1svfB1 LYS 458 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1svfB1 LYS 458 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 1svfB1 LYS 458 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1svfB1 LYS 458 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1svfB1 LYS 458 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1svfB1 SER 459 H 0.00 0.62 -0.06 -0.55 8.46 8.47 1svfB1 SER 459 HA 0.00 0.01 0.49 -0.75 4.49 4.24 1svfB1 SER 459 HB2 0.01 0.15 0.22 -0.04 3.95 4.28 1svfB1 SER 459 HB3 0.01 -0.06 0.05 -0.04 3.93 3.89 1svfB1 LEU 460 H 0.00 0.56 -0.11 -0.55 8.37 8.27 1svfB1 LEU 460 HA 0.01 0.02 0.49 -0.75 4.35 4.11 1svfB1 LEU 460 HB2 -0.00 0.10 0.13 -0.04 1.64 1.83 1svfB1 LEU 460 HB3 0.00 -0.05 0.05 -0.04 1.64 1.60 1svfB1 LEU 460 HG 0.00 0.27 0.08 -0.04 1.64 1.95 1svfB1 LEU 460 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1svfB1 LEU 460 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1svfB1 SER 461 H -0.01 0.45 -0.25 -0.55 8.46 8.09 1svfB1 SER 461 HA -0.02 0.01 0.48 -0.75 4.49 4.21 1svfB1 SER 461 HB2 -0.02 0.08 0.17 -0.04 3.95 4.14 1svfB1 SER 461 HB3 -0.02 0.14 0.21 -0.04 3.93 4.22 1svfB1 ASP 462 H -0.03 0.54 -0.12 -0.55 8.40 8.24 1svfB1 ASP 462 HA -0.16 0.00 0.45 -0.75 4.63 4.17 1svfB1 ASP 462 HB2 -0.02 0.15 0.20 -0.04 2.71 3.00 1svfB1 ASP 462 HB3 -0.11 -0.06 0.05 -0.04 2.70 2.54 1svfB1 ALA 463 H -0.01 0.47 -0.23 -0.55 8.40 8.09 1svfB1 ALA 463 HA 0.11 0.01 0.45 -0.75 4.34 4.15 1svfB1 ALA 463 HB3 0.03 0.04 0.13 -0.04 1.41 1.58 1svfB1 LEU 464 H -0.01 0.56 -0.10 -0.55 8.37 8.27 1svfB1 LEU 464 HA 0.01 -0.00 0.44 -0.75 4.35 4.05 1svfB1 LEU 464 HB2 -0.02 0.13 0.18 -0.04 1.64 1.90 1svfB1 LEU 464 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.60 1svfB1 LEU 464 HG 0.00 0.20 0.12 -0.04 1.64 1.92 1svfB1 LEU 464 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.87 1svfB1 LEU 464 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 1svfB1 GLN 465 H -0.07 0.50 -0.22 -0.55 8.47 8.13 1svfB1 GLN 465 HA -0.03 0.02 0.48 -0.75 4.36 4.07 1svfB1 GLN 465 HB2 -0.08 0.01 0.12 -0.04 2.15 2.16 1svfB1 GLN 465 HB3 -0.21 0.14 0.21 -0.04 2.02 2.13 1svfB1 GLN 465 HG2 -0.13 -0.00 -0.23 -0.04 2.40 2.00 1svfB1 GLN 465 HG3 -0.05 -0.05 0.03 -0.04 2.39 2.28 1svfB1 GLN 465 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.88 1svfB1 GLN 465 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1svfB1 HIS 466 H -0.08 0.58 -0.09 -0.55 8.41 8.27 1svfB1 HIS 466 HA 0.03 -0.00 0.48 -0.75 4.63 4.38 1svfB1 HIS 466 HB2 0.02 0.16 0.23 -0.04 3.26 3.63 1svfB1 HIS 466 HB3 0.02 -0.06 0.04 -0.04 3.20 3.16 1svfB1 HIS 466 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.86 1svfB1 HIS 466 HE1 0.02 -0.02 0.00 -0.04 7.75 7.70 1svfB1 LEU 467 H 0.08 0.54 -0.13 -0.55 8.37 8.32 1svfB1 LEU 467 HA 0.06 0.01 0.49 -0.75 4.35 4.16 1svfB1 LEU 467 HB2 0.03 0.13 0.17 -0.04 1.64 1.93 1svfB1 LEU 467 HB3 0.03 -0.05 0.04 -0.04 1.64 1.62 1svfB1 LEU 467 HG 0.05 0.19 0.05 -0.04 1.64 1.89 1svfB1 LEU 467 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.88 1svfB1 LEU 467 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 1svfB1 ALA 468 H 0.03 0.49 -0.24 -0.55 8.40 8.13 1svfB1 ALA 468 HA 0.01 0.00 0.46 -0.75 4.34 4.06 1svfB1 ALA 468 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 1svfB1 GLN 469 H 0.05 0.46 -0.15 -0.55 8.47 8.29 1svfB1 GLN 469 HA -0.04 0.02 0.47 -0.75 4.36 4.06 1svfB1 GLN 469 HB2 0.14 0.13 0.18 -0.04 2.15 2.56 1svfB1 GLN 469 HB3 0.09 -0.05 0.05 -0.04 2.02 2.07 1svfB1 GLN 469 HG2 0.01 -0.05 0.04 -0.04 2.40 2.35 1svfB1 GLN 469 HG3 0.04 0.27 0.10 -0.04 2.39 2.76 1svfB1 GLN 469 HE21 0.08 -0.02 -0.01 -0.04 6.97 6.97 1svfB1 GLN 469 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 1svfB1 SER 470 H 0.09 0.53 -0.14 -0.55 8.46 8.40 1svfB1 SER 470 HA 0.22 0.01 0.45 -0.75 4.49 4.41 1svfB1 SER 470 HB2 0.08 0.03 0.14 -0.04 3.95 4.16 1svfB1 SER 470 HB3 0.07 0.14 0.21 -0.04 3.93 4.31 1svfB1 ASP 471 H 0.04 0.59 -0.13 -0.55 8.40 8.35 1svfB1 ASP 471 HA 0.04 -0.01 0.41 -0.75 4.63 4.31 1svfB1 ASP 471 HB2 0.01 0.15 0.16 -0.04 2.71 2.98 1svfB1 ASP 471 HB3 0.01 -0.05 0.04 -0.04 2.70 2.66 1svfB1 THR 472 H -0.02 0.38 -0.38 -0.55 8.28 7.72 1svfB1 THR 472 HA -0.05 0.01 0.43 -0.75 4.39 4.03 1svfB1 THR 472 HB -0.23 0.18 0.19 -0.04 4.32 4.42 1svfB1 THR 472 HG23 -0.19 -0.02 -0.08 -0.04 1.22 0.89 1svfB1 TYR 473 H 0.01 0.44 -0.11 -0.55 8.29 8.08 1svfB1 TYR 473 HA 0.00 0.04 0.46 -0.75 4.56 4.31 1svfB1 TYR 473 HB2 0.00 0.15 0.20 -0.04 3.06 3.38 1svfB1 TYR 473 HB3 0.00 -0.04 0.01 -0.04 2.98 2.90 1svfB1 TYR 473 HD2 0.01 0.02 0.02 -0.04 7.15 7.15 1svfB1 TYR 473 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 1svfB1 LEU 474 H 0.11 0.46 -0.14 -0.55 8.37 8.26 1svfB1 LEU 474 HA 0.06 0.02 0.41 -0.75 4.35 4.09 1svfB1 LEU 474 HB2 0.04 0.12 0.15 -0.04 1.64 1.91 1svfB1 LEU 474 HB3 0.03 -0.06 0.04 -0.04 1.64 1.62 1svfB1 LEU 474 HG 0.07 0.22 0.04 -0.04 1.64 1.94 1svfB1 LEU 474 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1svfB1 LEU 474 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 1svfB1 SER 475 H 0.03 0.48 -0.29 -0.55 8.46 8.13 1svfB1 SER 475 HA 0.01 0.00 0.45 -0.75 4.49 4.21 1svfB1 SER 475 HB2 -0.01 0.16 0.13 -0.04 3.95 4.19 1svfB1 SER 475 HB3 -0.00 -0.07 0.09 -0.04 3.93 3.91 1svfB1 ALA 476 H 0.04 0.37 -0.54 -0.55 8.40 7.72 1svfB1 ALA 476 HA 0.02 0.04 0.52 -0.75 4.34 4.16 1svfB1 ALA 476 HB3 0.05 0.03 0.12 -0.04 1.41 1.58 1svfB1 ILE 477 H 0.03 0.34 -0.68 -0.55 8.25 7.39 1svfB1 ILE 477 HA 0.02 0.14 0.64 -0.75 4.18 4.23 1svfB1 ILE 477 HB 0.02 0.20 0.14 -0.04 1.89 2.21 1svfB1 ILE 477 HG12 0.03 -0.03 -0.08 -0.04 1.49 1.36 1svfB1 ILE 477 HG13 0.04 0.10 -0.12 -0.04 1.21 1.19 1svfB1 ILE 477 HG23 0.01 -0.03 0.04 -0.04 0.93 0.92 1svfB1 ILE 477 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84