============================================================================= 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 -5.533 -3.649 3.316 -99.200 -91.000 PHE 20 1.000 -4.126 -4.713 -5.364 -99.200 -91.000 PHE 22 1.000 -2.162 -11.994 1.981 -99.200 -91.000 HIS 29 0.900 -2.657 -1.329 -8.288 -99.200 -91.000 HIS 33 0.900 -2.820 4.083 -8.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA10 GLY 518 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.66 2epyA10 GLY 518 HA3 -0.00 -0.08 0.19 -0.51 4.01 3.61 2epyA10 SER 519 H -0.00 0.14 0.01 -0.55 8.46 8.06 2epyA10 SER 519 HA -0.00 0.19 0.93 -0.75 4.49 4.85 2epyA10 SER 519 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.95 2epyA10 SER 519 HB3 -0.00 0.02 -0.07 -0.04 3.93 3.84 2epyA10 SER 520 H -0.01 0.33 0.03 -0.55 8.46 8.27 2epyA10 SER 520 HA -0.01 0.06 0.53 -0.75 4.49 4.32 2epyA10 SER 520 HB2 -0.01 0.10 -0.29 -0.04 3.95 3.71 2epyA10 SER 520 HB3 -0.01 0.01 -0.09 -0.04 3.93 3.79 2epyA10 GLY 521 H -0.01 0.18 0.02 -0.55 8.43 8.08 2epyA10 GLY 521 HA2 -0.01 0.01 0.41 -0.51 4.01 3.91 2epyA10 GLY 521 HA3 -0.01 0.10 0.35 -0.51 4.01 3.94 2epyA10 SER 522 H -0.01 0.18 0.08 -0.55 8.46 8.16 2epyA10 SER 522 HA -0.01 0.18 0.93 -0.75 4.49 4.84 2epyA10 SER 522 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 2epyA10 SER 522 HB3 -0.01 0.07 -0.08 -0.04 3.93 3.88 2epyA10 SER 523 H -0.01 0.19 0.10 -0.55 8.46 8.20 2epyA10 SER 523 HA -0.01 -0.00 0.40 -0.75 4.49 4.12 2epyA10 SER 523 HB2 -0.01 -0.01 0.18 -0.04 3.95 4.08 2epyA10 SER 523 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 2epyA10 GLY 524 H -0.01 0.09 0.10 -0.55 8.43 8.06 2epyA10 GLY 524 HA2 -0.01 0.23 0.87 -0.51 4.01 4.59 2epyA10 GLY 524 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.81 2epyA10 GLU 525 H -0.01 0.18 0.11 -0.55 8.60 8.34 2epyA10 GLU 525 HA -0.01 0.21 0.94 -0.75 4.29 4.68 2epyA10 GLU 525 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.15 2epyA10 GLU 525 HB3 -0.01 0.02 -0.06 -0.04 1.99 1.90 2epyA10 GLU 525 HG2 -0.01 -0.02 -0.29 -0.04 2.34 1.98 2epyA10 GLU 525 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.25 2epyA10 LYS 526 H -0.01 0.25 0.00 -0.55 8.42 8.11 2epyA10 LYS 526 HA 0.00 0.07 0.68 -0.75 4.32 4.32 2epyA10 LYS 526 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 2epyA10 LYS 526 HB3 0.01 0.00 -0.13 -0.04 1.79 1.63 2epyA10 LYS 526 HG2 -0.01 0.00 -0.17 -0.04 1.46 1.24 2epyA10 LYS 526 HG3 -0.01 -0.00 -0.10 -0.04 1.46 1.30 2epyA10 LYS 526 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.60 2epyA10 LYS 526 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.58 2epyA10 LYS 526 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.80 2epyA10 LYS 526 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.92 2epyA10 LEU 527 H 0.02 0.21 0.04 -0.55 8.37 8.10 2epyA10 LEU 527 HA -0.07 0.08 0.36 -0.75 4.35 3.96 2epyA10 LEU 527 HB2 0.15 0.03 0.05 -0.04 1.64 1.83 2epyA10 LEU 527 HB3 0.03 0.02 0.08 -0.04 1.64 1.73 2epyA10 LEU 527 HG 0.04 -0.07 0.15 -0.04 1.64 1.72 2epyA10 LEU 527 HD13 -0.01 -0.02 0.14 -0.04 0.93 1.01 2epyA10 LEU 527 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 2epyA10 HIS 528 H 0.15 0.03 -0.24 -0.55 8.41 7.80 2epyA10 HIS 528 HA 0.06 0.21 0.81 -0.75 4.63 4.95 2epyA10 HIS 528 HB2 0.14 0.28 -0.03 -0.04 3.26 3.62 2epyA10 HIS 528 HB3 0.11 -0.02 -0.05 -0.04 3.20 3.19 2epyA10 HIS 528 HD2 0.01 0.06 -0.35 -0.04 6.97 6.65 2epyA10 HIS 528 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 2epyA10 GLU 529 H 0.09 0.24 0.07 -0.55 8.60 8.46 2epyA10 GLU 529 HA 0.14 0.30 1.06 -0.75 4.29 5.03 2epyA10 GLU 529 HB2 0.04 -0.03 -0.11 -0.04 2.09 1.95 2epyA10 GLU 529 HB3 0.05 -0.01 -0.05 -0.04 1.99 1.94 2epyA10 GLU 529 HG2 0.07 -0.07 -0.20 -0.04 2.34 2.10 2epyA10 GLU 529 HG3 0.04 0.15 -0.09 -0.04 2.34 2.39 2epyA10 CYS 530 H 0.16 0.68 0.13 -0.55 8.50 8.92 2epyA10 CYS 530 HA 0.17 0.18 0.75 -0.75 4.58 4.92 2epyA10 CYS 530 HB2 0.39 0.11 0.06 -0.04 2.97 3.49 2epyA10 CYS 530 HB3 0.25 -0.48 0.34 -0.04 2.97 3.04 2epyA10 ASN 531 H 0.07 0.28 0.15 -0.55 8.53 8.48 2epyA10 ASN 531 HA 0.02 0.15 0.33 -0.75 4.76 4.51 2epyA10 ASN 531 HB2 0.02 -0.02 0.09 -0.04 2.88 2.93 2epyA10 ASN 531 HB3 0.00 0.06 0.09 -0.04 2.79 2.90 2epyA10 ASN 531 HD21 0.01 0.00 0.01 -0.04 7.03 7.02 2epyA10 ASN 531 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 2epyA10 ASN 532 H 0.00 -0.20 -0.77 -0.55 8.53 7.01 2epyA10 ASN 532 HA -0.19 0.23 0.68 -0.75 4.76 4.72 2epyA10 ASN 532 HB2 -0.37 -0.16 0.09 -0.04 2.88 2.39 2epyA10 ASN 532 HB3 -1.76 0.08 -0.04 -0.04 2.79 1.04 2epyA10 ASN 532 HD21 0.12 -0.08 0.04 -0.04 7.03 7.07 2epyA10 ASN 532 HD22 0.00 0.06 -0.02 -0.04 7.74 7.74 2epyA10 CYS 533 H 0.07 -0.17 0.04 -0.55 8.50 7.89 2epyA10 CYS 533 HA 0.05 0.29 0.89 -0.75 4.58 5.05 2epyA10 CYS 533 HB2 0.18 0.08 -0.01 -0.04 2.97 3.18 2epyA10 CYS 533 HB3 0.40 0.04 -0.01 -0.04 2.97 3.35 2epyA10 GLY 534 H 0.14 -0.27 0.26 -0.55 8.43 8.02 2epyA10 GLY 534 HA2 0.05 0.14 0.32 -0.51 4.01 4.00 2epyA10 GLY 534 HA3 0.04 0.24 0.93 -0.51 4.01 4.71 2epyA10 LYS 535 H 0.13 -0.21 0.26 -0.55 8.42 8.04 2epyA10 LYS 535 HA -0.09 0.24 0.62 -0.75 4.32 4.34 2epyA10 LYS 535 HB2 0.03 -0.11 0.13 -0.04 1.87 1.89 2epyA10 LYS 535 HB3 -0.46 0.02 0.10 -0.04 1.79 1.42 2epyA10 LYS 535 HG2 -0.14 0.09 0.04 -0.04 1.46 1.41 2epyA10 LYS 535 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2epyA10 LYS 535 HD2 -0.47 -0.02 -0.00 -0.04 1.69 1.15 2epyA10 LYS 535 HD3 -0.44 0.01 0.03 -0.04 1.68 1.24 2epyA10 LYS 535 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 2epyA10 LYS 535 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2epyA10 ALA 536 H -0.46 0.24 0.20 -0.55 8.40 7.83 2epyA10 ALA 536 HA 0.05 0.33 0.97 -0.75 4.34 4.93 2epyA10 ALA 536 HB3 -0.07 0.00 -0.04 -0.04 1.41 1.27 2epyA10 PHE 537 H 0.27 0.83 0.20 -0.55 8.34 9.09 2epyA10 PHE 537 HA 0.05 0.15 0.95 -0.75 4.62 5.02 2epyA10 PHE 537 HB2 0.06 0.06 0.19 -0.04 3.15 3.42 2epyA10 PHE 537 HB3 0.06 -0.08 0.09 -0.04 3.06 3.09 2epyA10 PHE 537 HD2 0.02 0.03 -0.17 -0.04 7.28 7.11 2epyA10 PHE 537 HE2 -0.14 -0.02 -0.11 -0.04 7.38 7.07 2epyA10 PHE 537 HZ -1.03 0.03 -0.05 -0.04 7.32 6.23 2epyA10 SER 538 H 0.12 0.24 0.09 -0.55 8.46 8.37 2epyA10 SER 538 HA 0.11 -0.03 0.39 -0.75 4.49 4.21 2epyA10 SER 538 HB2 0.25 -0.02 0.10 -0.04 3.95 4.24 2epyA10 SER 538 HB3 0.11 0.05 0.08 -0.04 3.93 4.12 2epyA10 PHE 539 H 0.38 -0.05 -0.67 -0.55 8.34 7.45 2epyA10 PHE 539 HA 0.04 0.19 0.85 -0.75 4.62 4.93 2epyA10 PHE 539 HB2 0.05 -0.01 0.06 -0.04 3.15 3.21 2epyA10 PHE 539 HB3 -0.01 -0.17 -0.03 -0.04 3.06 2.80 2epyA10 PHE 539 HD2 0.02 -0.09 -0.05 -0.04 7.28 7.13 2epyA10 PHE 539 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 2epyA10 PHE 539 HZ 0.02 0.04 -0.00 -0.04 7.32 7.33 2epyA10 LYS 540 H -0.14 0.19 0.17 -0.55 8.42 8.09 2epyA10 LYS 540 HA -1.12 0.15 0.41 -0.75 4.32 3.00 2epyA10 LYS 540 HB2 -0.48 0.10 0.12 -0.04 1.87 1.57 2epyA10 LYS 540 HB3 -0.16 -0.07 0.18 -0.04 1.79 1.70 2epyA10 LYS 540 HG2 -0.13 -0.01 -0.22 -0.04 1.46 1.07 2epyA10 LYS 540 HG3 -0.31 0.01 -0.01 -0.04 1.46 1.10 2epyA10 LYS 540 HD2 0.18 0.04 0.01 -0.04 1.69 1.88 2epyA10 LYS 540 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2epyA10 LYS 540 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 2epyA10 LYS 540 HE3 0.05 0.03 -0.01 -0.04 2.99 3.03 2epyA10 SER 541 H -0.01 0.11 -0.00 -0.55 8.46 8.02 2epyA10 SER 541 HA -0.05 0.11 0.33 -0.75 4.49 4.12 2epyA10 SER 541 HB2 -0.01 0.09 -0.01 -0.04 3.95 3.98 2epyA10 SER 541 HB3 0.02 0.05 0.10 -0.04 3.93 4.07 2epyA10 GLN 542 H 0.06 0.02 -0.40 -0.55 8.47 7.60 2epyA10 GLN 542 HA -0.06 0.07 0.31 -0.75 4.36 3.92 2epyA10 GLN 542 HB2 0.18 0.14 0.08 -0.04 2.15 2.51 2epyA10 GLN 542 HB3 0.18 0.04 -0.02 -0.04 2.02 2.18 2epyA10 GLN 542 HG2 -0.01 0.05 0.02 -0.04 2.40 2.41 2epyA10 GLN 542 HG3 0.07 -0.08 0.01 -0.04 2.39 2.35 2epyA10 GLN 542 HE21 -0.06 0.03 0.00 -0.04 6.97 6.90 2epyA10 GLN 542 HE22 -0.03 0.03 0.01 -0.04 7.69 7.67 2epyA10 LEU 543 H -0.14 0.45 -0.13 -0.55 8.37 8.01 2epyA10 LEU 543 HA -1.60 -0.05 0.30 -0.75 4.35 2.25 2epyA10 LEU 543 HB2 0.14 -0.02 0.02 -0.04 1.64 1.75 2epyA10 LEU 543 HB3 -0.10 0.23 0.15 -0.04 1.64 1.87 2epyA10 LEU 543 HG -0.01 0.03 -0.38 -0.04 1.64 1.24 2epyA10 LEU 543 HD13 0.14 -0.05 -0.26 -0.04 0.93 0.72 2epyA10 LEU 543 HD23 0.20 -0.01 -0.19 -0.04 0.89 0.85 2epyA10 ILE 544 H -0.15 0.48 -0.24 -0.55 8.25 7.79 2epyA10 ILE 544 HA -0.06 -0.02 0.37 -0.75 4.18 3.71 2epyA10 ILE 544 HB -0.07 0.14 0.12 -0.04 1.89 2.05 2epyA10 ILE 544 HG12 -0.03 -0.03 -0.00 -0.04 1.49 1.39 2epyA10 ILE 544 HG13 -0.09 0.19 0.03 -0.04 1.21 1.30 2epyA10 ILE 544 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.79 2epyA10 ILE 544 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.67 2epyA10 ILE 545 H -0.14 0.57 -0.12 -0.55 8.25 8.01 2epyA10 ILE 545 HA -0.07 0.04 0.42 -0.75 4.18 3.81 2epyA10 ILE 545 HB -0.09 0.11 0.17 -0.04 1.89 2.03 2epyA10 ILE 545 HG12 -0.04 -0.01 -0.00 -0.04 1.49 1.39 2epyA10 ILE 545 HG13 -0.06 0.17 0.00 -0.04 1.21 1.27 2epyA10 ILE 545 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.76 2epyA10 ILE 545 HD13 -0.04 -0.05 -0.12 -0.04 0.88 0.63 2epyA10 HIS 546 H -0.23 0.54 -0.12 -0.55 8.41 8.05 2epyA10 HIS 546 HA -0.10 0.07 0.46 -0.75 4.63 4.31 2epyA10 HIS 546 HB2 -0.13 -0.02 0.05 -0.04 3.26 3.12 2epyA10 HIS 546 HB3 -0.83 0.10 0.16 -0.04 3.20 2.59 2epyA10 HIS 546 HD2 0.11 0.00 -0.06 -0.04 6.97 6.98 2epyA10 HIS 546 HE1 0.08 0.05 -0.04 -0.04 7.75 7.79 2epyA10 GLN 547 H -0.09 0.71 0.02 -0.55 8.47 8.56 2epyA10 GLN 547 HA -0.08 -0.09 0.34 -0.75 4.36 3.78 2epyA10 GLN 547 HB2 -0.02 0.24 0.12 -0.04 2.15 2.44 2epyA10 GLN 547 HB3 0.04 -0.04 0.02 -0.04 2.02 2.01 2epyA10 GLN 547 HG2 0.17 -0.14 0.06 -0.04 2.40 2.45 2epyA10 GLN 547 HG3 0.14 0.07 0.05 -0.04 2.39 2.61 2epyA10 GLN 547 HE21 0.11 -0.19 0.03 -0.04 6.97 6.89 2epyA10 GLN 547 HE22 0.07 0.06 -0.01 -0.04 7.69 7.76 2epyA10 ARG 548 H -0.13 0.28 -1.06 -0.55 8.46 6.99 2epyA10 ARG 548 HA -0.06 0.03 0.23 -0.75 4.34 3.78 2epyA10 ARG 548 HB2 -0.09 0.20 0.11 -0.04 1.90 2.07 2epyA10 ARG 548 HB3 -0.06 -0.06 -0.00 -0.04 1.80 1.63 2epyA10 ARG 548 HG2 -0.05 -0.06 0.03 -0.04 1.67 1.55 2epyA10 ARG 548 HG3 -0.07 0.12 0.17 -0.04 1.67 1.85 2epyA10 ARG 548 HD2 -0.04 -0.09 0.04 -0.04 3.22 3.08 2epyA10 ARG 548 HD3 -0.05 0.01 0.07 -0.04 3.22 3.21 2epyA10 ILE 549 H -0.30 0.73 -0.30 -0.55 8.25 7.84 2epyA10 ILE 549 HA -0.14 -0.03 0.40 -0.75 4.18 3.66 2epyA10 ILE 549 HB -0.22 -0.04 0.06 -0.04 1.89 1.65 2epyA10 ILE 549 HG12 -0.91 0.22 0.01 -0.04 1.49 0.77 2epyA10 ILE 549 HG13 -1.01 0.03 -0.25 -0.04 1.21 -0.07 2epyA10 ILE 549 HG23 -0.18 0.06 0.08 -0.04 0.93 0.86 2epyA10 ILE 549 HD13 -0.38 -0.03 -0.05 -0.04 0.88 0.38 2epyA10 HIS 550 H -0.28 0.44 -0.19 -0.55 8.41 7.83 2epyA10 HIS 550 HA -0.04 0.08 0.57 -0.75 4.63 4.48 2epyA10 HIS 550 HB2 -0.06 0.11 0.17 -0.04 3.26 3.44 2epyA10 HIS 550 HB3 -0.02 -0.01 0.02 -0.04 3.20 3.15 2epyA10 HIS 550 HD2 -0.01 0.08 -0.05 -0.04 6.97 6.95 2epyA10 HIS 550 HE1 0.24 -0.16 -0.01 -0.04 7.75 7.77 2epyA10 THR 551 H 0.02 0.41 -0.10 -0.55 8.28 8.06 2epyA10 THR 551 HA 0.02 0.06 0.46 -0.75 4.39 4.17 2epyA10 THR 551 HB 0.01 -0.08 0.03 -0.04 4.32 4.24 2epyA10 THR 551 HG23 -0.02 0.05 -0.11 -0.04 1.22 1.09 2epyA10 GLY 552 H 0.00 0.46 -0.91 -0.55 8.43 7.43 2epyA10 GLY 552 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 2epyA10 GLY 552 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.75 2epyA10 GLU 553 H -0.04 0.10 0.02 -0.55 8.60 8.13 2epyA10 GLU 553 HA -0.03 0.11 0.28 -0.75 4.29 3.89 2epyA10 GLU 553 HB2 -0.03 -0.11 0.08 -0.04 2.09 1.99 2epyA10 GLU 553 HB3 -0.03 -0.03 -0.08 -0.04 1.99 1.82 2epyA10 GLU 553 HG2 -0.05 -0.01 -0.15 -0.04 2.34 2.09 2epyA10 GLU 553 HG3 -0.07 0.21 -0.41 -0.04 2.34 2.03 2epyA10 SER 554 H -0.02 -0.02 -0.24 -0.55 8.46 7.63 2epyA10 SER 554 HA -0.01 -0.03 0.25 -0.75 4.49 3.94 2epyA10 SER 554 HB2 -0.01 0.16 -0.26 -0.04 3.95 3.80 2epyA10 SER 554 HB3 -0.01 0.12 0.30 -0.04 3.93 4.30 2epyA10 GLY 555 H -0.01 -0.06 -0.17 -0.55 8.43 7.64 2epyA10 GLY 555 HA2 -0.01 0.22 0.79 -0.51 4.01 4.50 2epyA10 GLY 555 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 2epyA10 PRO 556 HA -0.01 0.06 0.43 -0.51 4.44 4.40 2epyA10 PRO 556 HB2 -0.01 0.04 -0.11 -0.04 2.28 2.16 2epyA10 PRO 556 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2epyA10 PRO 556 HG2 -0.01 0.03 0.06 -0.04 2.03 2.08 2epyA10 PRO 556 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2epyA10 PRO 556 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 2epyA10 PRO 556 HD3 -0.01 0.15 0.16 -0.04 3.65 3.91 2epyA10 SER 557 H -0.01 0.14 0.11 -0.55 8.46 8.16 2epyA10 SER 557 HA -0.01 0.10 0.58 -0.75 4.49 4.41 2epyA10 SER 557 HB2 -0.00 -0.01 0.22 -0.04 3.95 4.12 2epyA10 SER 557 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.94 2epyA10 SER 558 H -0.01 0.36 0.04 -0.55 8.46 8.31 2epyA10 SER 558 HA -0.00 0.04 0.53 -0.75 4.49 4.31 2epyA10 SER 558 HB2 -0.00 0.13 -0.15 -0.04 3.95 3.88 2epyA10 SER 558 HB3 -0.00 0.01 -0.11 -0.04 3.93 3.79 2epyA10 GLY 559 H -0.00 0.18 0.00 -0.55 8.43 8.06 2epyA10 GLY 559 HA2 -0.00 0.19 0.44 -0.51 4.01 4.13 2epyA10 GLY 559 HA3 -0.00 0.05 0.19 -0.51 4.01 3.73