============================================================================= 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 -5.477 -3.671 3.365 -99.200 -91.000 PHE 20 1.000 -4.226 -4.790 -5.271 -99.200 -91.000 PHE 22 1.000 -2.441 -12.159 1.720 -99.200 -91.000 HIS 29 0.900 -2.713 -1.373 -8.215 -99.200 -91.000 HIS 33 0.900 -2.759 4.162 -9.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA2 GLY 518 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.59 2epyA2 GLY 518 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.67 2epyA2 SER 519 H -0.00 0.26 0.07 -0.55 8.46 8.24 2epyA2 SER 519 HA -0.00 0.02 0.59 -0.75 4.49 4.34 2epyA2 SER 519 HB2 -0.00 0.01 -0.15 -0.04 3.95 3.76 2epyA2 SER 519 HB3 -0.00 0.03 -0.11 -0.04 3.93 3.81 2epyA2 SER 520 H -0.00 0.11 0.14 -0.55 8.46 8.16 2epyA2 SER 520 HA -0.00 0.12 0.54 -0.75 4.49 4.39 2epyA2 SER 520 HB2 -0.00 0.02 0.03 -0.04 3.95 3.95 2epyA2 SER 520 HB3 -0.00 0.02 0.11 -0.04 3.93 4.01 2epyA2 GLY 521 H -0.00 0.08 0.11 -0.55 8.43 8.07 2epyA2 GLY 521 HA2 -0.00 0.26 0.85 -0.51 4.01 4.61 2epyA2 GLY 521 HA3 -0.00 -0.00 0.24 -0.51 4.01 3.73 2epyA2 SER 522 H -0.00 0.18 0.05 -0.55 8.46 8.13 2epyA2 SER 522 HA -0.00 0.20 0.84 -0.75 4.49 4.78 2epyA2 SER 522 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 2epyA2 SER 522 HB3 -0.00 0.03 0.01 -0.04 3.93 3.93 2epyA2 SER 523 H -0.01 0.25 0.00 -0.55 8.46 8.16 2epyA2 SER 523 HA -0.00 0.16 0.72 -0.75 4.49 4.61 2epyA2 SER 523 HB2 -0.00 -0.06 0.05 -0.04 3.95 3.89 2epyA2 SER 523 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.84 2epyA2 GLY 524 H -0.00 0.12 -0.01 -0.55 8.43 7.99 2epyA2 GLY 524 HA2 -0.01 0.10 0.44 -0.51 4.01 4.03 2epyA2 GLY 524 HA3 -0.00 0.10 0.31 -0.51 4.01 3.91 2epyA2 GLU 525 H -0.01 0.22 0.02 -0.55 8.60 8.29 2epyA2 GLU 525 HA 0.00 0.20 0.96 -0.75 4.29 4.70 2epyA2 GLU 525 HB2 0.02 -0.05 0.02 -0.04 2.09 2.05 2epyA2 GLU 525 HB3 0.01 0.08 -0.00 -0.04 1.99 2.04 2epyA2 GLU 525 HG2 0.00 -0.09 0.07 -0.04 2.34 2.27 2epyA2 GLU 525 HG3 0.00 0.01 0.12 -0.04 2.34 2.44 2epyA2 LYS 526 H 0.00 0.27 -0.06 -0.55 8.42 8.07 2epyA2 LYS 526 HA 0.02 0.14 0.67 -0.75 4.32 4.40 2epyA2 LYS 526 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 2epyA2 LYS 526 HB3 -0.00 0.08 -0.13 -0.04 1.79 1.70 2epyA2 LYS 526 HG2 -0.00 0.07 -0.14 -0.04 1.46 1.35 2epyA2 LYS 526 HG3 -0.00 -0.09 -0.25 -0.04 1.46 1.07 2epyA2 LYS 526 HD2 -0.01 0.05 -0.10 -0.04 1.69 1.59 2epyA2 LYS 526 HD3 -0.01 -0.01 -0.20 -0.04 1.68 1.41 2epyA2 LYS 526 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2epyA2 LYS 526 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 2epyA2 LEU 527 H 0.04 0.12 -0.18 -0.55 8.37 7.81 2epyA2 LEU 527 HA -0.05 0.06 0.32 -0.75 4.35 3.92 2epyA2 LEU 527 HB2 0.20 0.13 -0.06 -0.04 1.64 1.87 2epyA2 LEU 527 HB3 0.03 0.02 0.09 -0.04 1.64 1.74 2epyA2 LEU 527 HG 0.08 -0.12 0.04 -0.04 1.64 1.59 2epyA2 LEU 527 HD13 0.04 -0.00 0.12 -0.04 0.93 1.05 2epyA2 LEU 527 HD23 0.01 -0.01 0.04 -0.04 0.89 0.88 2epyA2 HIS 528 H 0.16 -0.07 -0.74 -0.55 8.41 7.21 2epyA2 HIS 528 HA 0.07 0.17 0.76 -0.75 4.63 4.87 2epyA2 HIS 528 HB2 0.16 0.29 -0.01 -0.04 3.26 3.65 2epyA2 HIS 528 HB3 0.11 -0.03 -0.03 -0.04 3.20 3.22 2epyA2 HIS 528 HD2 0.04 0.01 -0.44 -0.04 6.97 6.54 2epyA2 HIS 528 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 2epyA2 GLU 529 H 0.08 0.22 0.08 -0.55 8.60 8.43 2epyA2 GLU 529 HA 0.15 0.26 1.06 -0.75 4.29 5.00 2epyA2 GLU 529 HB2 0.04 -0.01 0.00 -0.04 2.09 2.09 2epyA2 GLU 529 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 2epyA2 GLU 529 HG2 0.06 -0.04 -0.06 -0.04 2.34 2.26 2epyA2 GLU 529 HG3 0.03 0.11 -0.08 -0.04 2.34 2.37 2epyA2 CYS 530 H 0.16 0.71 0.24 -0.55 8.50 9.05 2epyA2 CYS 530 HA 0.17 0.16 0.69 -0.75 4.58 4.85 2epyA2 CYS 530 HB2 0.39 0.13 0.08 -0.04 2.97 3.52 2epyA2 CYS 530 HB3 0.25 -0.46 0.32 -0.04 2.97 3.04 2epyA2 ASN 531 H 0.07 0.24 0.13 -0.55 8.53 8.43 2epyA2 ASN 531 HA 0.02 0.18 0.50 -0.75 4.76 4.70 2epyA2 ASN 531 HB2 0.00 0.05 0.21 -0.04 2.88 3.10 2epyA2 ASN 531 HB3 0.02 0.04 0.06 -0.04 2.79 2.87 2epyA2 ASN 531 HD21 0.04 0.05 0.05 -0.04 7.03 7.14 2epyA2 ASN 531 HD22 0.04 -0.00 0.05 -0.04 7.74 7.79 2epyA2 ASN 532 H 0.01 -0.12 -0.90 -0.55 8.53 6.97 2epyA2 ASN 532 HA -0.15 0.29 0.90 -0.75 4.76 5.04 2epyA2 ASN 532 HB2 -0.40 -0.16 0.02 -0.04 2.88 2.30 2epyA2 ASN 532 HB3 -1.25 0.08 -0.07 -0.04 2.79 1.51 2epyA2 ASN 532 HD21 -0.28 0.03 0.01 -0.04 7.03 6.75 2epyA2 ASN 532 HD22 -0.10 0.02 -0.03 -0.04 7.74 7.59 2epyA2 CYS 533 H 0.05 -0.18 0.09 -0.55 8.50 7.91 2epyA2 CYS 533 HA 0.04 0.30 0.92 -0.75 4.58 5.09 2epyA2 CYS 533 HB2 0.17 0.08 -0.01 -0.04 2.97 3.17 2epyA2 CYS 533 HB3 0.34 0.07 -0.02 -0.04 2.97 3.32 2epyA2 GLY 534 H 0.13 -0.24 0.26 -0.55 8.43 8.03 2epyA2 GLY 534 HA2 0.05 0.14 0.35 -0.51 4.01 4.04 2epyA2 GLY 534 HA3 0.04 0.26 0.97 -0.51 4.01 4.76 2epyA2 LYS 535 H 0.13 -0.20 0.28 -0.55 8.42 8.07 2epyA2 LYS 535 HA -0.09 0.25 0.72 -0.75 4.32 4.45 2epyA2 LYS 535 HB2 0.03 -0.11 0.14 -0.04 1.87 1.89 2epyA2 LYS 535 HB3 -0.41 0.06 0.09 -0.04 1.79 1.50 2epyA2 LYS 535 HG2 -0.13 0.08 0.03 -0.04 1.46 1.40 2epyA2 LYS 535 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 2epyA2 LYS 535 HD2 -0.31 0.01 -0.01 -0.04 1.69 1.33 2epyA2 LYS 535 HD3 -0.45 0.02 0.03 -0.04 1.68 1.23 2epyA2 LYS 535 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2epyA2 LYS 535 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 2epyA2 ALA 536 H -0.47 0.25 0.23 -0.55 8.40 7.86 2epyA2 ALA 536 HA 0.06 0.31 0.93 -0.75 4.34 4.90 2epyA2 ALA 536 HB3 -0.06 0.00 -0.03 -0.04 1.41 1.28 2epyA2 PHE 537 H 0.27 0.74 0.18 -0.55 8.34 8.99 2epyA2 PHE 537 HA 0.05 0.12 0.88 -0.75 4.62 4.91 2epyA2 PHE 537 HB2 0.07 0.09 0.19 -0.04 3.15 3.46 2epyA2 PHE 537 HB3 0.06 -0.10 0.08 -0.04 3.06 3.06 2epyA2 PHE 537 HD2 0.01 0.06 -0.15 -0.04 7.28 7.15 2epyA2 PHE 537 HE2 -0.15 -0.01 -0.12 -0.04 7.38 7.06 2epyA2 PHE 537 HZ -1.02 0.03 -0.04 -0.04 7.32 6.24 2epyA2 SER 538 H 0.15 0.25 0.08 -0.55 8.46 8.38 2epyA2 SER 538 HA 0.17 -0.07 0.29 -0.75 4.49 4.13 2epyA2 SER 538 HB2 0.14 0.03 0.10 -0.04 3.95 4.18 2epyA2 SER 538 HB3 0.27 0.00 0.09 -0.04 3.93 4.26 2epyA2 PHE 539 H 0.42 -0.04 -0.70 -0.55 8.34 7.47 2epyA2 PHE 539 HA 0.03 0.20 0.87 -0.75 4.62 4.96 2epyA2 PHE 539 HB2 0.05 -0.01 0.03 -0.04 3.15 3.18 2epyA2 PHE 539 HB3 -0.02 -0.14 -0.05 -0.04 3.06 2.82 2epyA2 PHE 539 HD2 0.02 -0.12 -0.18 -0.04 7.28 6.96 2epyA2 PHE 539 HE2 0.02 0.03 -0.03 -0.04 7.38 7.35 2epyA2 PHE 539 HZ 0.02 0.04 -0.02 -0.04 7.32 7.32 2epyA2 LYS 540 H -0.17 0.18 0.14 -0.55 8.42 8.01 2epyA2 LYS 540 HA -1.12 0.16 0.40 -0.75 4.32 3.01 2epyA2 LYS 540 HB2 -0.55 0.10 0.11 -0.04 1.87 1.49 2epyA2 LYS 540 HB3 -0.20 -0.09 0.18 -0.04 1.79 1.64 2epyA2 LYS 540 HG2 -0.15 -0.01 -0.21 -0.04 1.46 1.05 2epyA2 LYS 540 HG3 -0.34 0.02 -0.02 -0.04 1.46 1.08 2epyA2 LYS 540 HD2 0.14 0.05 0.02 -0.04 1.69 1.85 2epyA2 LYS 540 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2epyA2 LYS 540 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 2epyA2 LYS 540 HE3 0.05 0.03 -0.00 -0.04 2.99 3.03 2epyA2 SER 541 H -0.06 0.12 0.01 -0.55 8.46 7.99 2epyA2 SER 541 HA -0.06 0.10 0.31 -0.75 4.49 4.09 2epyA2 SER 541 HB2 -0.00 0.09 -0.02 -0.04 3.95 3.97 2epyA2 SER 541 HB3 0.01 0.05 0.10 -0.04 3.93 4.04 2epyA2 GLN 542 H 0.06 0.00 -0.43 -0.55 8.47 7.56 2epyA2 GLN 542 HA -0.06 0.07 0.28 -0.75 4.36 3.89 2epyA2 GLN 542 HB2 0.14 0.11 0.03 -0.04 2.15 2.40 2epyA2 GLN 542 HB3 0.11 0.06 -0.04 -0.04 2.02 2.12 2epyA2 GLN 542 HG2 -0.02 0.05 -0.00 -0.04 2.40 2.39 2epyA2 GLN 542 HG3 0.09 -0.09 -0.02 -0.04 2.39 2.33 2epyA2 GLN 542 HE21 -0.81 -0.01 -0.02 -0.04 6.97 6.09 2epyA2 GLN 542 HE22 -0.48 0.03 -0.01 -0.04 7.69 7.19 2epyA2 LEU 543 H -0.16 0.43 -0.15 -0.55 8.37 7.94 2epyA2 LEU 543 HA -1.66 -0.03 0.30 -0.75 4.35 2.22 2epyA2 LEU 543 HB2 0.07 0.03 0.05 -0.04 1.64 1.75 2epyA2 LEU 543 HB3 -0.12 0.22 0.17 -0.04 1.64 1.88 2epyA2 LEU 543 HG -0.02 -0.00 -0.42 -0.04 1.64 1.15 2epyA2 LEU 543 HD13 0.16 -0.03 -0.29 -0.04 0.93 0.73 2epyA2 LEU 543 HD23 0.18 -0.00 -0.20 -0.04 0.89 0.83 2epyA2 ILE 544 H -0.15 0.47 -0.21 -0.55 8.25 7.80 2epyA2 ILE 544 HA -0.06 -0.04 0.35 -0.75 4.18 3.69 2epyA2 ILE 544 HB -0.07 0.16 0.11 -0.04 1.89 2.05 2epyA2 ILE 544 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.38 2epyA2 ILE 544 HG13 -0.09 0.15 -0.00 -0.04 1.21 1.23 2epyA2 ILE 544 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 2epyA2 ILE 544 HD13 -0.04 -0.04 -0.09 -0.04 0.88 0.66 2epyA2 ILE 545 H -0.13 0.55 -0.18 -0.55 8.25 7.93 2epyA2 ILE 545 HA -0.06 0.00 0.39 -0.75 4.18 3.75 2epyA2 ILE 545 HB -0.09 0.15 0.11 -0.04 1.89 2.03 2epyA2 ILE 545 HG12 -0.04 -0.03 -0.02 -0.04 1.49 1.36 2epyA2 ILE 545 HG13 -0.06 0.15 -0.03 -0.04 1.21 1.22 2epyA2 ILE 545 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 2epyA2 ILE 545 HD13 -0.03 -0.05 -0.12 -0.04 0.88 0.64 2epyA2 HIS 546 H -0.20 0.43 -0.24 -0.55 8.41 7.85 2epyA2 HIS 546 HA -0.09 0.21 0.50 -0.75 4.63 4.50 2epyA2 HIS 546 HB2 -0.13 0.02 0.05 -0.04 3.26 3.17 2epyA2 HIS 546 HB3 -0.74 0.10 0.18 -0.04 3.20 2.70 2epyA2 HIS 546 HD2 0.11 -0.02 -0.08 -0.04 6.97 6.94 2epyA2 HIS 546 HE1 0.09 0.01 -0.04 -0.04 7.75 7.76 2epyA2 GLN 547 H -0.08 0.68 0.06 -0.55 8.47 8.59 2epyA2 GLN 547 HA -0.08 -0.07 0.34 -0.75 4.36 3.81 2epyA2 GLN 547 HB2 -0.02 0.21 0.11 -0.04 2.15 2.41 2epyA2 GLN 547 HB3 0.05 -0.07 0.05 -0.04 2.02 2.01 2epyA2 GLN 547 HG2 0.18 -0.12 0.04 -0.04 2.40 2.46 2epyA2 GLN 547 HG3 0.14 0.08 0.02 -0.04 2.39 2.59 2epyA2 GLN 547 HE21 0.12 -0.13 -0.02 -0.04 6.97 6.90 2epyA2 GLN 547 HE22 0.07 0.04 -0.04 -0.04 7.69 7.72 2epyA2 ARG 548 H -0.14 0.25 -1.13 -0.55 8.46 6.89 2epyA2 ARG 548 HA -0.06 -0.08 0.26 -0.75 4.34 3.70 2epyA2 ARG 548 HB2 -0.09 0.20 0.02 -0.04 1.90 1.99 2epyA2 ARG 548 HB3 -0.06 -0.01 -0.11 -0.04 1.80 1.58 2epyA2 ARG 548 HG2 -0.05 -0.12 -0.02 -0.04 1.67 1.43 2epyA2 ARG 548 HG3 -0.07 0.12 0.06 -0.04 1.67 1.74 2epyA2 ARG 548 HD2 -0.04 -0.11 0.00 -0.04 3.22 3.03 2epyA2 ARG 548 HD3 -0.05 0.11 0.10 -0.04 3.22 3.34 2epyA2 ILE 549 H -0.32 0.71 -0.30 -0.55 8.25 7.79 2epyA2 ILE 549 HA -0.15 0.10 0.43 -0.75 4.18 3.81 2epyA2 ILE 549 HB -0.22 -0.05 0.09 -0.04 1.89 1.66 2epyA2 ILE 549 HG12 -0.97 0.20 0.01 -0.04 1.49 0.69 2epyA2 ILE 549 HG13 -1.10 0.02 -0.32 -0.04 1.21 -0.23 2epyA2 ILE 549 HG23 -0.19 0.03 0.08 -0.04 0.93 0.81 2epyA2 ILE 549 HD13 -0.36 -0.04 -0.04 -0.04 0.88 0.41 2epyA2 HIS 550 H -0.27 0.41 -0.29 -0.55 8.41 7.71 2epyA2 HIS 550 HA -0.04 0.12 0.61 -0.75 4.63 4.57 2epyA2 HIS 550 HB2 -0.05 0.01 0.21 -0.04 3.26 3.39 2epyA2 HIS 550 HB3 -0.02 0.00 -0.00 -0.04 3.20 3.14 2epyA2 HIS 550 HD2 -0.06 -0.05 0.05 -0.04 6.97 6.86 2epyA2 HIS 550 HE1 0.05 0.04 -0.11 -0.04 7.75 7.68 2epyA2 THR 551 H 0.07 0.30 0.08 -0.55 8.28 8.17 2epyA2 THR 551 HA 0.03 -0.02 0.33 -0.75 4.39 3.97 2epyA2 THR 551 HB 0.01 -0.03 0.07 -0.04 4.32 4.34 2epyA2 THR 551 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 2epyA2 GLY 552 H -0.02 0.34 -0.60 -0.55 8.43 7.61 2epyA2 GLY 552 HA2 -0.01 0.08 0.26 -0.51 4.01 3.83 2epyA2 GLY 552 HA3 -0.00 0.05 0.74 -0.51 4.01 4.29 2epyA2 GLU 553 H -0.01 0.03 -0.09 -0.55 8.60 7.98 2epyA2 GLU 553 HA -0.02 -0.04 0.32 -0.75 4.29 3.80 2epyA2 GLU 553 HB2 -0.02 0.01 0.00 -0.04 2.09 2.05 2epyA2 GLU 553 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2epyA2 GLU 553 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.22 2epyA2 GLU 553 HG3 -0.03 0.05 -0.32 -0.04 2.34 2.00 2epyA2 SER 554 H -0.02 0.02 0.15 -0.55 8.46 8.06 2epyA2 SER 554 HA -0.03 0.15 0.57 -0.75 4.49 4.43 2epyA2 SER 554 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 2epyA2 SER 554 HB3 -0.02 -0.06 0.18 -0.04 3.93 3.99 2epyA2 GLY 555 H -0.05 0.24 0.15 -0.55 8.43 8.23 2epyA2 GLY 555 HA2 -0.03 0.14 0.92 -0.51 4.01 4.53 2epyA2 GLY 555 HA3 -0.05 0.09 0.24 -0.51 4.01 3.78 2epyA2 PRO 556 HA -0.01 0.04 0.40 -0.51 4.44 4.36 2epyA2 PRO 556 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.27 2epyA2 PRO 556 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 2epyA2 PRO 556 HG2 -0.02 0.04 -0.03 -0.04 2.03 1.98 2epyA2 PRO 556 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 2epyA2 PRO 556 HD2 -0.03 0.14 0.20 -0.04 3.68 3.96 2epyA2 PRO 556 HD3 -0.02 0.15 0.17 -0.04 3.65 3.92 2epyA2 SER 557 H 0.01 0.09 0.14 -0.55 8.46 8.15 2epyA2 SER 557 HA 0.03 0.01 0.35 -0.75 4.49 4.12 2epyA2 SER 557 HB2 0.03 0.15 -0.39 -0.04 3.95 3.70 2epyA2 SER 557 HB3 0.09 -0.02 0.20 -0.04 3.93 4.16 2epyA2 SER 558 H 0.01 -0.06 -0.15 -0.55 8.46 7.72 2epyA2 SER 558 HA 0.02 0.15 0.41 -0.75 4.49 4.31 2epyA2 SER 558 HB2 0.00 -0.07 0.02 -0.04 3.95 3.86 2epyA2 SER 558 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.93 2epyA2 GLY 559 H 0.02 0.18 0.06 -0.55 8.43 8.14 2epyA2 GLY 559 HA2 0.03 0.04 0.13 -0.51 4.01 3.70 2epyA2 GLY 559 HA3 0.05 0.20 0.48 -0.51 4.01 4.22