============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 11 0.900 -5.394 -3.653 3.466 -99.200 -91.000 PHE 20 1.000 -4.500 -4.642 -5.229 -99.200 -91.000 PHE 22 1.000 -2.269 -11.875 1.808 -99.200 -91.000 HIS 29 0.900 -2.941 -1.348 -8.211 -99.200 -91.000 HIS 33 0.900 -2.964 4.059 -9.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA1 GLY 518 HA2 0.02 -0.02 0.09 -0.51 4.01 3.59 2epyA1 GLY 518 HA3 0.03 -0.01 0.18 -0.51 4.01 3.69 2epyA1 SER 519 H 0.00 0.20 -0.01 -0.55 8.46 8.10 2epyA1 SER 519 HA 0.00 0.09 0.80 -0.75 4.49 4.63 2epyA1 SER 519 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2epyA1 SER 519 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.89 2epyA1 SER 520 H -0.00 0.14 0.08 -0.55 8.46 8.13 2epyA1 SER 520 HA -0.01 -0.01 0.40 -0.75 4.49 4.12 2epyA1 SER 520 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 2epyA1 SER 520 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 2epyA1 GLY 521 H -0.03 0.04 0.17 -0.55 8.43 8.07 2epyA1 GLY 521 HA2 -0.02 0.01 0.27 -0.51 4.01 3.76 2epyA1 GLY 521 HA3 -0.03 0.15 0.57 -0.51 4.01 4.19 2epyA1 SER 522 H -0.03 0.08 0.16 -0.55 8.46 8.12 2epyA1 SER 522 HA -0.07 0.12 0.77 -0.75 4.49 4.57 2epyA1 SER 522 HB2 -0.05 0.06 0.00 -0.04 3.95 3.93 2epyA1 SER 522 HB3 -0.04 -0.01 0.09 -0.04 3.93 3.93 2epyA1 SER 523 H -0.06 0.18 0.20 -0.55 8.46 8.24 2epyA1 SER 523 HA -0.02 0.15 0.87 -0.75 4.49 4.73 2epyA1 SER 523 HB2 -0.03 0.03 0.09 -0.04 3.95 3.99 2epyA1 SER 523 HB3 -0.02 -0.04 -0.00 -0.04 3.93 3.83 2epyA1 GLY 524 H -0.02 0.07 0.11 -0.55 8.43 8.05 2epyA1 GLY 524 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.83 2epyA1 GLY 524 HA3 -0.02 0.07 0.36 -0.51 4.01 3.91 2epyA1 GLU 525 H -0.02 0.06 0.13 -0.55 8.60 8.22 2epyA1 GLU 525 HA -0.02 0.09 0.42 -0.75 4.29 4.02 2epyA1 GLU 525 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.11 2epyA1 GLU 525 HB3 -0.03 0.04 -0.12 -0.04 1.99 1.84 2epyA1 GLU 525 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.31 2epyA1 GLU 525 HG3 -0.02 0.04 0.00 -0.04 2.34 2.32 2epyA1 LYS 526 H -0.02 0.16 0.04 -0.55 8.42 8.05 2epyA1 LYS 526 HA -0.01 0.08 0.48 -0.75 4.32 4.12 2epyA1 LYS 526 HB2 -0.02 0.01 0.14 -0.04 1.87 1.97 2epyA1 LYS 526 HB3 -0.00 -0.02 -0.04 -0.04 1.79 1.68 2epyA1 LYS 526 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.29 2epyA1 LYS 526 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.40 2epyA1 LYS 526 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2epyA1 LYS 526 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 2epyA1 LYS 526 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2epyA1 LYS 526 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 2epyA1 LEU 527 H 0.01 0.34 -0.01 -0.55 8.37 8.17 2epyA1 LEU 527 HA -0.06 0.10 0.45 -0.75 4.35 4.08 2epyA1 LEU 527 HB2 0.12 0.02 0.10 -0.04 1.64 1.83 2epyA1 LEU 527 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 2epyA1 LEU 527 HG -0.02 0.12 0.07 -0.04 1.64 1.77 2epyA1 LEU 527 HD13 -0.12 0.01 0.07 -0.04 0.93 0.85 2epyA1 LEU 527 HD23 -0.04 -0.02 -0.17 -0.04 0.89 0.62 2epyA1 HIS 528 H 0.15 0.27 0.02 -0.55 8.41 8.31 2epyA1 HIS 528 HA 0.06 0.20 0.84 -0.75 4.63 4.97 2epyA1 HIS 528 HB2 0.13 0.04 0.03 -0.04 3.26 3.42 2epyA1 HIS 528 HB3 0.10 0.01 -0.04 -0.04 3.20 3.23 2epyA1 HIS 528 HD2 0.04 0.05 0.02 -0.04 6.97 7.03 2epyA1 HIS 528 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2epyA1 GLU 529 H 0.07 0.22 0.04 -0.55 8.60 8.39 2epyA1 GLU 529 HA 0.16 0.18 0.97 -0.75 4.29 4.85 2epyA1 GLU 529 HB2 0.04 -0.04 -0.03 -0.04 2.09 2.02 2epyA1 GLU 529 HB3 0.05 -0.01 -0.05 -0.04 1.99 1.94 2epyA1 GLU 529 HG2 0.07 -0.00 0.00 -0.04 2.34 2.37 2epyA1 GLU 529 HG3 0.03 0.01 -0.06 -0.04 2.34 2.27 2epyA1 CYS 530 H 0.19 0.73 0.21 -0.55 8.50 9.07 2epyA1 CYS 530 HA 0.19 0.14 0.65 -0.75 4.58 4.81 2epyA1 CYS 530 HB2 0.46 0.11 0.08 -0.04 2.97 3.58 2epyA1 CYS 530 HB3 0.28 -0.44 0.31 -0.04 2.97 3.07 2epyA1 ASN 531 H 0.09 0.23 0.13 -0.55 8.53 8.43 2epyA1 ASN 531 HA 0.03 0.18 0.53 -0.75 4.76 4.75 2epyA1 ASN 531 HB2 0.02 0.00 0.12 -0.04 2.88 2.99 2epyA1 ASN 531 HB3 0.01 0.05 0.16 -0.04 2.79 2.97 2epyA1 ASN 531 HD21 0.02 0.02 -0.01 -0.04 7.03 7.01 2epyA1 ASN 531 HD22 0.02 0.00 -0.04 -0.04 7.74 7.69 2epyA1 ASN 532 H 0.03 -0.10 -0.84 -0.55 8.53 7.07 2epyA1 ASN 532 HA -0.13 0.28 0.89 -0.75 4.76 5.04 2epyA1 ASN 532 HB2 -0.27 -0.16 0.01 -0.04 2.88 2.42 2epyA1 ASN 532 HB3 -1.08 0.09 -0.06 -0.04 2.79 1.70 2epyA1 ASN 532 HD21 0.03 -0.10 -0.07 -0.04 7.03 6.84 2epyA1 ASN 532 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.66 2epyA1 CYS 533 H 0.05 -0.16 0.08 -0.55 8.50 7.93 2epyA1 CYS 533 HA 0.02 0.29 0.89 -0.75 4.58 5.03 2epyA1 CYS 533 HB2 0.18 0.13 0.00 -0.04 2.97 3.23 2epyA1 CYS 533 HB3 0.33 0.05 -0.00 -0.04 2.97 3.30 2epyA1 GLY 534 H 0.14 -0.25 0.23 -0.55 8.43 8.01 2epyA1 GLY 534 HA2 0.05 0.14 0.33 -0.51 4.01 4.02 2epyA1 GLY 534 HA3 0.04 0.25 0.94 -0.51 4.01 4.73 2epyA1 LYS 535 H 0.14 -0.21 0.26 -0.55 8.42 8.06 2epyA1 LYS 535 HA -0.10 0.26 0.69 -0.75 4.32 4.41 2epyA1 LYS 535 HB2 0.06 -0.12 0.14 -0.04 1.87 1.91 2epyA1 LYS 535 HB3 -0.47 0.05 0.09 -0.04 1.79 1.42 2epyA1 LYS 535 HG2 -0.13 0.10 0.03 -0.04 1.46 1.41 2epyA1 LYS 535 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.41 2epyA1 LYS 535 HD2 -0.52 -0.03 -0.00 -0.04 1.69 1.10 2epyA1 LYS 535 HD3 -0.42 0.01 0.03 -0.04 1.68 1.26 2epyA1 LYS 535 HE2 -0.07 0.05 0.00 -0.04 2.99 2.93 2epyA1 LYS 535 HE3 0.05 0.03 -0.02 -0.04 2.99 3.02 2epyA1 ALA 536 H -0.49 0.26 0.22 -0.55 8.40 7.85 2epyA1 ALA 536 HA 0.01 0.17 0.93 -0.75 4.34 4.70 2epyA1 ALA 536 HB3 -0.09 0.02 -0.06 -0.04 1.41 1.24 2epyA1 PHE 537 H 0.21 0.65 0.25 -0.55 8.34 8.89 2epyA1 PHE 537 HA 0.04 0.18 0.85 -0.75 4.62 4.94 2epyA1 PHE 537 HB2 0.08 0.02 0.07 -0.04 3.15 3.28 2epyA1 PHE 537 HB3 0.08 -0.06 0.05 -0.04 3.06 3.09 2epyA1 PHE 537 HD2 0.03 0.07 -0.15 -0.04 7.28 7.20 2epyA1 PHE 537 HE2 -0.12 -0.03 -0.11 -0.04 7.38 7.08 2epyA1 PHE 537 HZ -1.13 0.02 -0.04 -0.04 7.32 6.13 2epyA1 SER 538 H 0.16 0.26 0.12 -0.55 8.46 8.45 2epyA1 SER 538 HA 0.03 0.07 0.67 -0.75 4.49 4.50 2epyA1 SER 538 HB2 0.05 0.02 0.14 -0.04 3.95 4.11 2epyA1 SER 538 HB3 -0.14 0.01 0.24 -0.04 3.93 4.00 2epyA1 PHE 539 H 0.25 0.11 -0.87 -0.55 8.34 7.28 2epyA1 PHE 539 HA 0.03 0.17 0.67 -0.75 4.62 4.73 2epyA1 PHE 539 HB2 0.05 -0.01 -0.04 -0.04 3.15 3.11 2epyA1 PHE 539 HB3 -0.01 -0.17 0.01 -0.04 3.06 2.85 2epyA1 PHE 539 HD2 0.02 -0.10 -0.06 -0.04 7.28 7.10 2epyA1 PHE 539 HE2 0.02 0.01 0.02 -0.04 7.38 7.38 2epyA1 PHE 539 HZ 0.02 0.02 0.03 -0.04 7.32 7.34 2epyA1 LYS 540 H -0.10 0.26 0.05 -0.55 8.42 8.07 2epyA1 LYS 540 HA -1.09 0.10 0.31 -0.75 4.32 2.88 2epyA1 LYS 540 HB2 -0.35 0.07 0.12 -0.04 1.87 1.67 2epyA1 LYS 540 HB3 -0.13 -0.05 0.10 -0.04 1.79 1.67 2epyA1 LYS 540 HG2 -0.17 0.01 -0.15 -0.04 1.46 1.11 2epyA1 LYS 540 HG3 -0.43 0.03 0.03 -0.04 1.46 1.05 2epyA1 LYS 540 HD2 0.05 0.04 -0.01 -0.04 1.69 1.73 2epyA1 LYS 540 HD3 0.06 0.02 0.01 -0.04 1.68 1.73 2epyA1 LYS 540 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2epyA1 LYS 540 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.84 2epyA1 SER 541 H -0.01 0.09 -0.20 -0.55 8.46 7.80 2epyA1 SER 541 HA -0.06 0.10 0.34 -0.75 4.49 4.11 2epyA1 SER 541 HB2 -0.05 0.08 -0.02 -0.04 3.95 3.92 2epyA1 SER 541 HB3 -0.02 0.04 0.07 -0.04 3.93 3.98 2epyA1 GLN 542 H 0.03 0.04 -0.26 -0.55 8.47 7.74 2epyA1 GLN 542 HA -0.06 0.06 0.34 -0.75 4.36 3.94 2epyA1 GLN 542 HB2 0.18 0.09 0.17 -0.04 2.15 2.55 2epyA1 GLN 542 HB3 0.17 0.03 -0.01 -0.04 2.02 2.17 2epyA1 GLN 542 HG2 -0.00 0.04 0.03 -0.04 2.40 2.42 2epyA1 GLN 542 HG3 0.07 -0.06 0.04 -0.04 2.39 2.39 2epyA1 GLN 542 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.92 2epyA1 GLN 542 HE22 0.08 0.03 -0.00 -0.04 7.69 7.75 2epyA1 LEU 543 H -0.16 0.48 -0.14 -0.55 8.37 8.01 2epyA1 LEU 543 HA -1.43 -0.01 0.31 -0.75 4.35 2.45 2epyA1 LEU 543 HB2 0.01 0.01 -0.00 -0.04 1.64 1.61 2epyA1 LEU 543 HB3 -0.13 0.19 0.09 -0.04 1.64 1.75 2epyA1 LEU 543 HG -0.02 -0.00 -0.34 -0.04 1.64 1.23 2epyA1 LEU 543 HD13 0.11 -0.03 -0.27 -0.04 0.93 0.71 2epyA1 LEU 543 HD23 0.19 -0.01 -0.22 -0.04 0.89 0.82 2epyA1 ILE 544 H -0.16 0.50 -0.21 -0.55 8.25 7.84 2epyA1 ILE 544 HA -0.07 -0.01 0.38 -0.75 4.18 3.73 2epyA1 ILE 544 HB -0.07 0.14 0.12 -0.04 1.89 2.04 2epyA1 ILE 544 HG12 -0.04 -0.04 0.00 -0.04 1.49 1.37 2epyA1 ILE 544 HG13 -0.10 0.23 0.08 -0.04 1.21 1.38 2epyA1 ILE 544 HG23 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2epyA1 ILE 544 HD13 -0.05 -0.04 -0.11 -0.04 0.88 0.64 2epyA1 ILE 545 H -0.13 0.53 -0.16 -0.55 8.25 7.94 2epyA1 ILE 545 HA -0.07 0.03 0.43 -0.75 4.18 3.82 2epyA1 ILE 545 HB -0.08 0.13 0.15 -0.04 1.89 2.05 2epyA1 ILE 545 HG12 -0.05 -0.02 -0.00 -0.04 1.49 1.38 2epyA1 ILE 545 HG13 -0.07 0.17 0.00 -0.04 1.21 1.28 2epyA1 ILE 545 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2epyA1 ILE 545 HD13 -0.05 -0.05 -0.10 -0.04 0.88 0.64 2epyA1 HIS 546 H -0.18 0.42 -0.25 -0.55 8.41 7.85 2epyA1 HIS 546 HA -0.09 0.11 0.59 -0.75 4.63 4.49 2epyA1 HIS 546 HB2 -0.08 -0.01 0.05 -0.04 3.26 3.18 2epyA1 HIS 546 HB3 -0.73 0.09 0.17 -0.04 3.20 2.70 2epyA1 HIS 546 HD2 0.10 -0.01 -0.05 -0.04 6.97 6.96 2epyA1 HIS 546 HE1 0.09 0.06 -0.04 -0.04 7.75 7.82 2epyA1 GLN 547 H -0.11 0.72 0.10 -0.55 8.47 8.63 2epyA1 GLN 547 HA -0.16 -0.06 0.34 -0.75 4.36 3.74 2epyA1 GLN 547 HB2 -0.04 0.15 0.11 -0.04 2.15 2.34 2epyA1 GLN 547 HB3 0.02 -0.02 0.02 -0.04 2.02 2.00 2epyA1 GLN 547 HG2 0.17 -0.10 0.04 -0.04 2.40 2.46 2epyA1 GLN 547 HG3 0.11 0.07 0.04 -0.04 2.39 2.56 2epyA1 GLN 547 HE21 0.12 -0.18 0.02 -0.04 6.97 6.89 2epyA1 GLN 547 HE22 0.07 0.05 -0.02 -0.04 7.69 7.75 2epyA1 ARG 548 H -0.15 0.17 -1.18 -0.55 8.46 6.76 2epyA1 ARG 548 HA -0.07 -0.02 0.26 -0.75 4.34 3.77 2epyA1 ARG 548 HB2 -0.09 0.19 0.03 -0.04 1.90 1.99 2epyA1 ARG 548 HB3 -0.06 -0.07 -0.00 -0.04 1.80 1.62 2epyA1 ARG 548 HG2 -0.05 -0.07 -0.01 -0.04 1.67 1.49 2epyA1 ARG 548 HG3 -0.07 0.14 0.10 -0.04 1.67 1.79 2epyA1 ARG 548 HD2 -0.04 -0.08 0.00 -0.04 3.22 3.06 2epyA1 ARG 548 HD3 -0.04 -0.07 0.01 -0.04 3.22 3.07 2epyA1 ILE 549 H -0.31 0.68 -0.20 -0.55 8.25 7.87 2epyA1 ILE 549 HA -0.14 0.05 0.43 -0.75 4.18 3.77 2epyA1 ILE 549 HB -0.20 -0.03 0.07 -0.04 1.89 1.69 2epyA1 ILE 549 HG12 -0.97 0.17 0.04 -0.04 1.49 0.69 2epyA1 ILE 549 HG13 -1.03 0.03 -0.31 -0.04 1.21 -0.14 2epyA1 ILE 549 HG23 -0.16 0.04 0.10 -0.04 0.93 0.87 2epyA1 ILE 549 HD13 -0.31 -0.04 -0.04 -0.04 0.88 0.45 2epyA1 HIS 550 H -0.31 0.25 -0.30 -0.55 8.41 7.51 2epyA1 HIS 550 HA -0.04 0.08 0.58 -0.75 4.63 4.50 2epyA1 HIS 550 HB2 -0.06 0.10 0.11 -0.04 3.26 3.38 2epyA1 HIS 550 HB3 -0.03 -0.03 0.03 -0.04 3.20 3.13 2epyA1 HIS 550 HD2 -0.09 -0.06 0.03 -0.04 6.97 6.81 2epyA1 HIS 550 HE1 0.05 0.05 -0.09 -0.04 7.75 7.72 2epyA1 THR 551 H -0.01 0.25 -0.11 -0.55 8.28 7.87 2epyA1 THR 551 HA 0.02 0.12 0.76 -0.75 4.39 4.53 2epyA1 THR 551 HB 0.01 -0.05 -0.01 -0.04 4.32 4.23 2epyA1 THR 551 HG23 -0.02 0.04 -0.17 -0.04 1.22 1.03 2epyA1 GLY 552 H -0.00 0.07 0.12 -0.55 8.43 8.06 2epyA1 GLY 552 HA2 -0.01 0.13 0.73 -0.51 4.01 4.35 2epyA1 GLY 552 HA3 -0.01 -0.02 0.36 -0.51 4.01 3.84 2epyA1 GLU 553 H -0.02 0.19 0.17 -0.55 8.60 8.39 2epyA1 GLU 553 HA -0.02 0.10 0.51 -0.75 4.29 4.13 2epyA1 GLU 553 HB2 -0.02 0.00 0.02 -0.04 2.09 2.05 2epyA1 GLU 553 HB3 -0.02 -0.10 0.08 -0.04 1.99 1.90 2epyA1 GLU 553 HG2 -0.04 -0.06 -0.01 -0.04 2.34 2.19 2epyA1 GLU 553 HG3 -0.04 0.24 -0.03 -0.04 2.34 2.47 2epyA1 SER 554 H -0.02 0.16 0.07 -0.55 8.46 8.13 2epyA1 SER 554 HA -0.01 0.13 0.75 -0.75 4.49 4.61 2epyA1 SER 554 HB2 -0.01 0.00 0.02 -0.04 3.95 3.92 2epyA1 SER 554 HB3 -0.01 0.10 -0.16 -0.04 3.93 3.82 2epyA1 GLY 555 H -0.01 0.25 0.08 -0.55 8.43 8.20 2epyA1 GLY 555 HA2 -0.01 0.08 0.53 -0.51 4.01 4.10 2epyA1 GLY 555 HA3 -0.01 0.04 0.34 -0.51 4.01 3.88 2epyA1 PRO 556 HA -0.01 0.05 0.45 -0.51 4.44 4.42 2epyA1 PRO 556 HB2 -0.01 0.11 -0.03 -0.04 2.28 2.32 2epyA1 PRO 556 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2epyA1 PRO 556 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.99 2epyA1 PRO 556 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2epyA1 PRO 556 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 2epyA1 PRO 556 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 2epyA1 SER 557 H -0.00 0.09 0.16 -0.55 8.46 8.16 2epyA1 SER 557 HA -0.01 0.13 0.63 -0.75 4.49 4.50 2epyA1 SER 557 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 2epyA1 SER 557 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94 2epyA1 SER 558 H -0.01 0.28 0.18 -0.55 8.46 8.37 2epyA1 SER 558 HA -0.00 0.07 0.54 -0.75 4.49 4.34 2epyA1 SER 558 HB2 -0.00 0.11 -0.13 -0.04 3.95 3.88 2epyA1 SER 558 HB3 -0.01 0.04 -0.14 -0.04 3.93 3.78 2epyA1 GLY 559 H -0.00 0.15 0.03 -0.55 8.43 8.06 2epyA1 GLY 559 HA2 -0.00 0.04 0.20 -0.51 4.01 3.74 2epyA1 GLY 559 HA3 -0.00 0.15 0.27 -0.51 4.01 3.91