============================================================================= 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 -5.746 -4.012 3.425 -99.200 -91.000 PHE 20 1.000 -4.288 -4.705 -5.254 -99.200 -91.000 PHE 22 1.000 -2.010 -11.959 2.209 -99.200 -91.000 HIS 29 0.900 -2.769 -1.350 -8.228 -99.200 -91.000 HIS 33 0.900 -2.774 4.190 -9.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA15 GLY 518 HA2 -0.01 0.01 0.01 -0.51 4.01 3.51 2epyA15 GLY 518 HA3 -0.01 -0.01 0.11 -0.51 4.01 3.59 2epyA15 SER 519 H -0.00 0.18 0.04 -0.55 8.46 8.14 2epyA15 SER 519 HA -0.00 0.08 0.43 -0.75 4.49 4.24 2epyA15 SER 519 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 2epyA15 SER 519 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 2epyA15 SER 520 H -0.00 0.14 -0.15 -0.55 8.46 7.90 2epyA15 SER 520 HA -0.00 0.11 0.67 -0.75 4.49 4.52 2epyA15 SER 520 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 2epyA15 SER 520 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 2epyA15 GLY 521 H -0.00 0.13 -0.01 -0.55 8.43 8.01 2epyA15 GLY 521 HA2 -0.00 0.00 0.29 -0.51 4.01 3.78 2epyA15 GLY 521 HA3 -0.00 0.23 0.94 -0.51 4.01 4.67 2epyA15 SER 522 H -0.00 0.15 0.12 -0.55 8.46 8.17 2epyA15 SER 522 HA -0.01 0.19 0.91 -0.75 4.49 4.83 2epyA15 SER 522 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 2epyA15 SER 522 HB3 -0.01 0.00 -0.05 -0.04 3.93 3.84 2epyA15 SER 523 H -0.01 0.27 0.09 -0.55 8.46 8.27 2epyA15 SER 523 HA -0.01 0.08 0.53 -0.75 4.49 4.34 2epyA15 SER 523 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2epyA15 SER 523 HB3 -0.00 0.14 -0.14 -0.04 3.93 3.88 2epyA15 GLY 524 H -0.01 0.27 0.19 -0.55 8.43 8.33 2epyA15 GLY 524 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 2epyA15 GLY 524 HA3 -0.01 0.14 0.70 -0.51 4.01 4.34 2epyA15 GLU 525 H -0.01 0.25 0.20 -0.55 8.60 8.50 2epyA15 GLU 525 HA -0.01 0.12 0.41 -0.75 4.29 4.06 2epyA15 GLU 525 HB2 -0.01 0.21 -0.14 -0.04 2.09 2.11 2epyA15 GLU 525 HB3 -0.01 -0.05 -0.15 -0.04 1.99 1.74 2epyA15 GLU 525 HG2 -0.02 0.04 -0.08 -0.04 2.34 2.24 2epyA15 GLU 525 HG3 -0.02 -0.02 -0.18 -0.04 2.34 2.08 2epyA15 LYS 526 H -0.01 0.23 0.02 -0.55 8.42 8.11 2epyA15 LYS 526 HA 0.00 0.08 0.66 -0.75 4.32 4.31 2epyA15 LYS 526 HB2 -0.01 0.05 0.13 -0.04 1.87 1.99 2epyA15 LYS 526 HB3 0.01 0.00 -0.05 -0.04 1.79 1.71 2epyA15 LYS 526 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.30 2epyA15 LYS 526 HG3 -0.01 -0.06 -0.17 -0.04 1.46 1.18 2epyA15 LYS 526 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.61 2epyA15 LYS 526 HD3 -0.01 0.06 -0.08 -0.04 1.68 1.61 2epyA15 LYS 526 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2epyA15 LYS 526 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2epyA15 LEU 527 H 0.02 0.26 -0.06 -0.55 8.37 8.04 2epyA15 LEU 527 HA -0.06 0.09 0.37 -0.75 4.35 3.99 2epyA15 LEU 527 HB2 0.14 0.08 0.04 -0.04 1.64 1.86 2epyA15 LEU 527 HB3 0.02 0.02 0.07 -0.04 1.64 1.71 2epyA15 LEU 527 HG 0.02 -0.02 0.09 -0.04 1.64 1.69 2epyA15 LEU 527 HD13 -0.03 -0.03 0.12 -0.04 0.93 0.95 2epyA15 LEU 527 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.68 2epyA15 HIS 528 H 0.16 -0.02 -0.27 -0.55 8.41 7.74 2epyA15 HIS 528 HA 0.06 0.21 0.81 -0.75 4.63 4.95 2epyA15 HIS 528 HB2 0.14 0.31 0.03 -0.04 3.26 3.71 2epyA15 HIS 528 HB3 0.10 -0.02 -0.02 -0.04 3.20 3.22 2epyA15 HIS 528 HD2 0.03 0.01 0.02 -0.04 6.97 6.99 2epyA15 HIS 528 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 2epyA15 GLU 529 H 0.07 0.23 0.02 -0.55 8.60 8.38 2epyA15 GLU 529 HA 0.16 0.27 0.99 -0.75 4.29 4.96 2epyA15 GLU 529 HB2 0.04 -0.04 -0.04 -0.04 2.09 2.01 2epyA15 GLU 529 HB3 0.05 -0.01 -0.03 -0.04 1.99 1.96 2epyA15 GLU 529 HG2 0.08 -0.06 -0.01 -0.04 2.34 2.31 2epyA15 GLU 529 HG3 0.04 0.05 -0.09 -0.04 2.34 2.30 2epyA15 CYS 530 H 0.18 0.64 0.21 -0.55 8.50 8.98 2epyA15 CYS 530 HA 0.16 0.17 0.68 -0.75 4.58 4.84 2epyA15 CYS 530 HB2 0.40 0.12 0.06 -0.04 2.97 3.51 2epyA15 CYS 530 HB3 0.26 -0.46 0.32 -0.04 2.97 3.05 2epyA15 ASN 531 H 0.07 0.24 0.12 -0.55 8.53 8.42 2epyA15 ASN 531 HA 0.02 0.17 0.48 -0.75 4.76 4.68 2epyA15 ASN 531 HB2 0.01 0.01 0.12 -0.04 2.88 2.98 2epyA15 ASN 531 HB3 0.01 0.05 0.16 -0.04 2.79 2.96 2epyA15 ASN 531 HD21 0.04 -0.02 0.05 -0.04 7.03 7.06 2epyA15 ASN 531 HD22 0.04 0.03 0.03 -0.04 7.74 7.79 2epyA15 ASN 532 H 0.02 -0.10 -0.94 -0.55 8.53 6.96 2epyA15 ASN 532 HA -0.15 0.28 0.89 -0.75 4.76 5.02 2epyA15 ASN 532 HB2 -0.24 -0.05 -0.13 -0.04 2.88 2.42 2epyA15 ASN 532 HB3 -0.93 -0.09 0.02 -0.04 2.79 1.75 2epyA15 ASN 532 HD21 -0.59 0.00 -0.33 -0.04 7.03 6.07 2epyA15 ASN 532 HD22 -0.31 0.05 -0.03 -0.04 7.74 7.42 2epyA15 CYS 533 H 0.06 -0.17 0.08 -0.55 8.50 7.93 2epyA15 CYS 533 HA 0.03 0.30 0.91 -0.75 4.58 5.06 2epyA15 CYS 533 HB2 0.17 0.08 -0.02 -0.04 2.97 3.16 2epyA15 CYS 533 HB3 0.33 0.07 -0.02 -0.04 2.97 3.30 2epyA15 GLY 534 H 0.14 -0.25 0.24 -0.55 8.43 8.02 2epyA15 GLY 534 HA2 0.05 0.14 0.35 -0.51 4.01 4.04 2epyA15 GLY 534 HA3 0.04 0.26 0.96 -0.51 4.01 4.77 2epyA15 LYS 535 H 0.15 -0.19 0.28 -0.55 8.42 8.11 2epyA15 LYS 535 HA -0.06 0.28 0.78 -0.75 4.32 4.56 2epyA15 LYS 535 HB2 0.08 -0.10 0.13 -0.04 1.87 1.94 2epyA15 LYS 535 HB3 -0.34 0.04 0.13 -0.04 1.79 1.58 2epyA15 LYS 535 HG2 -0.12 0.08 0.03 -0.04 1.46 1.42 2epyA15 LYS 535 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 2epyA15 LYS 535 HD2 -0.51 -0.03 -0.00 -0.04 1.69 1.11 2epyA15 LYS 535 HD3 -0.34 0.02 0.04 -0.04 1.68 1.36 2epyA15 LYS 535 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 2epyA15 LYS 535 HE3 0.09 0.01 -0.03 -0.04 2.99 3.02 2epyA15 ALA 536 H -0.44 0.26 0.23 -0.55 8.40 7.90 2epyA15 ALA 536 HA 0.12 0.33 0.90 -0.75 4.34 4.93 2epyA15 ALA 536 HB3 -0.06 0.00 -0.07 -0.04 1.41 1.24 2epyA15 PHE 537 H 0.28 0.62 0.19 -0.55 8.34 8.87 2epyA15 PHE 537 HA 0.05 0.11 0.83 -0.75 4.62 4.85 2epyA15 PHE 537 HB2 0.07 0.08 0.20 -0.04 3.15 3.46 2epyA15 PHE 537 HB3 0.06 -0.10 0.09 -0.04 3.06 3.08 2epyA15 PHE 537 HD2 0.02 0.06 -0.19 -0.04 7.28 7.12 2epyA15 PHE 537 HE2 -0.12 -0.04 -0.12 -0.04 7.38 7.06 2epyA15 PHE 537 HZ -1.13 0.02 -0.04 -0.04 7.32 6.13 2epyA15 SER 538 H 0.11 0.23 0.13 -0.55 8.46 8.38 2epyA15 SER 538 HA 0.08 -0.03 0.40 -0.75 4.49 4.20 2epyA15 SER 538 HB2 0.21 -0.02 0.10 -0.04 3.95 4.19 2epyA15 SER 538 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 2epyA15 PHE 539 H 0.35 -0.03 -0.49 -0.55 8.34 7.62 2epyA15 PHE 539 HA 0.03 0.19 0.80 -0.75 4.62 4.88 2epyA15 PHE 539 HB2 0.05 -0.00 0.06 -0.04 3.15 3.22 2epyA15 PHE 539 HB3 -0.01 -0.17 -0.03 -0.04 3.06 2.80 2epyA15 PHE 539 HD2 0.02 -0.08 -0.00 -0.04 7.28 7.18 2epyA15 PHE 539 HE2 0.01 0.03 -0.00 -0.04 7.38 7.38 2epyA15 PHE 539 HZ 0.01 0.04 -0.00 -0.04 7.32 7.33 2epyA15 LYS 540 H -0.09 0.18 0.17 -0.55 8.42 8.12 2epyA15 LYS 540 HA -0.95 0.17 0.46 -0.75 4.32 3.24 2epyA15 LYS 540 HB2 -0.51 0.09 0.13 -0.04 1.87 1.54 2epyA15 LYS 540 HB3 -0.15 -0.08 0.17 -0.04 1.79 1.69 2epyA15 LYS 540 HG2 -0.20 -0.04 -0.17 -0.04 1.46 1.01 2epyA15 LYS 540 HG3 -0.27 0.06 0.02 -0.04 1.46 1.23 2epyA15 LYS 540 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 2epyA15 LYS 540 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2epyA15 LYS 540 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.88 2epyA15 LYS 540 HE3 -0.05 -0.03 -0.15 -0.04 2.99 2.72 2epyA15 SER 541 H 0.01 0.11 0.03 -0.55 8.46 8.06 2epyA15 SER 541 HA -0.05 0.11 0.33 -0.75 4.49 4.13 2epyA15 SER 541 HB2 -0.02 0.08 -0.01 -0.04 3.95 3.96 2epyA15 SER 541 HB3 0.01 0.06 0.10 -0.04 3.93 4.06 2epyA15 GLN 542 H 0.05 0.01 -0.43 -0.55 8.47 7.56 2epyA15 GLN 542 HA -0.04 0.07 0.31 -0.75 4.36 3.94 2epyA15 GLN 542 HB2 0.18 0.12 0.05 -0.04 2.15 2.46 2epyA15 GLN 542 HB3 0.21 0.05 -0.02 -0.04 2.02 2.22 2epyA15 GLN 542 HG2 -0.01 0.05 0.01 -0.04 2.40 2.40 2epyA15 GLN 542 HG3 0.07 -0.09 -0.00 -0.04 2.39 2.33 2epyA15 GLN 542 HE21 0.14 0.02 0.00 -0.04 6.97 7.09 2epyA15 GLN 542 HE22 0.10 0.04 0.02 -0.04 7.69 7.80 2epyA15 LEU 543 H -0.14 0.41 -0.15 -0.55 8.37 7.95 2epyA15 LEU 543 HA -1.72 -0.03 0.29 -0.75 4.35 2.14 2epyA15 LEU 543 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 2epyA15 LEU 543 HB3 -0.12 0.19 0.15 -0.04 1.64 1.82 2epyA15 LEU 543 HG -0.05 -0.01 -0.38 -0.04 1.64 1.16 2epyA15 LEU 543 HD13 0.12 -0.03 -0.23 -0.04 0.93 0.75 2epyA15 LEU 543 HD23 0.18 -0.00 -0.25 -0.04 0.89 0.77 2epyA15 ILE 544 H -0.15 0.47 -0.28 -0.55 8.25 7.74 2epyA15 ILE 544 HA -0.07 -0.01 0.37 -0.75 4.18 3.72 2epyA15 ILE 544 HB -0.07 0.15 0.13 -0.04 1.89 2.06 2epyA15 ILE 544 HG12 -0.03 -0.02 -0.01 -0.04 1.49 1.39 2epyA15 ILE 544 HG13 -0.09 0.19 0.02 -0.04 1.21 1.30 2epyA15 ILE 544 HG23 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2epyA15 ILE 544 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 2epyA15 ILE 545 H -0.12 0.55 -0.11 -0.55 8.25 8.02 2epyA15 ILE 545 HA -0.06 0.02 0.42 -0.75 4.18 3.81 2epyA15 ILE 545 HB -0.07 0.13 0.15 -0.04 1.89 2.06 2epyA15 ILE 545 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 2epyA15 ILE 545 HG13 -0.06 0.20 0.03 -0.04 1.21 1.34 2epyA15 ILE 545 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2epyA15 ILE 545 HD13 -0.04 -0.05 -0.11 -0.04 0.88 0.65 2epyA15 HIS 546 H -0.19 0.47 -0.25 -0.55 8.41 7.90 2epyA15 HIS 546 HA -0.08 0.06 0.51 -0.75 4.63 4.36 2epyA15 HIS 546 HB2 -0.09 -0.03 0.04 -0.04 3.26 3.15 2epyA15 HIS 546 HB3 -0.75 0.13 0.17 -0.04 3.20 2.71 2epyA15 HIS 546 HD2 0.07 -0.01 -0.06 -0.04 6.97 6.92 2epyA15 HIS 546 HE1 0.09 0.06 -0.06 -0.04 7.75 7.80 2epyA15 GLN 547 H -0.11 0.66 0.06 -0.55 8.47 8.53 2epyA15 GLN 547 HA -0.14 -0.05 0.33 -0.75 4.36 3.74 2epyA15 GLN 547 HB2 -0.03 0.19 0.12 -0.04 2.15 2.38 2epyA15 GLN 547 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 2epyA15 GLN 547 HG2 0.18 -0.10 0.03 -0.04 2.40 2.47 2epyA15 GLN 547 HG3 0.11 0.06 0.04 -0.04 2.39 2.56 2epyA15 GLN 547 HE21 0.08 -0.19 0.01 -0.04 6.97 6.83 2epyA15 GLN 547 HE22 0.05 0.06 -0.01 -0.04 7.69 7.75 2epyA15 ARG 548 H -0.15 0.19 -1.17 -0.55 8.46 6.78 2epyA15 ARG 548 HA -0.07 0.02 0.35 -0.75 4.34 3.88 2epyA15 ARG 548 HB2 -0.10 0.19 0.10 -0.04 1.90 2.06 2epyA15 ARG 548 HB3 -0.07 -0.10 0.06 -0.04 1.80 1.65 2epyA15 ARG 548 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.58 2epyA15 ARG 548 HG3 -0.07 0.10 0.17 -0.04 1.67 1.83 2epyA15 ARG 548 HD2 -0.04 -0.02 0.09 -0.04 3.22 3.21 2epyA15 ARG 548 HD3 -0.04 -0.05 0.06 -0.04 3.22 3.15 2epyA15 ILE 549 H -0.33 0.67 -0.31 -0.55 8.25 7.73 2epyA15 ILE 549 HA -0.14 -0.08 0.15 -0.75 4.18 3.36 2epyA15 ILE 549 HB -0.21 0.04 -0.11 -0.04 1.89 1.57 2epyA15 ILE 549 HG12 -0.99 0.14 -0.03 -0.04 1.49 0.57 2epyA15 ILE 549 HG13 -1.08 0.06 -0.33 -0.04 1.21 -0.19 2epyA15 ILE 549 HG23 -0.18 0.03 -0.02 -0.04 0.93 0.72 2epyA15 ILE 549 HD13 -0.31 -0.03 -0.10 -0.04 0.88 0.40 2epyA15 HIS 550 H -0.33 0.35 -0.27 -0.55 8.41 7.62 2epyA15 HIS 550 HA -0.04 0.09 0.54 -0.75 4.63 4.46 2epyA15 HIS 550 HB2 -0.06 0.09 0.08 -0.04 3.26 3.34 2epyA15 HIS 550 HB3 -0.03 -0.04 0.05 -0.04 3.20 3.14 2epyA15 HIS 550 HD2 -0.09 -0.06 0.04 -0.04 6.97 6.82 2epyA15 HIS 550 HE1 0.05 0.03 -0.11 -0.04 7.75 7.67 2epyA15 THR 551 H -0.02 0.26 -0.28 -0.55 8.28 7.69 2epyA15 THR 551 HA 0.01 0.09 0.91 -0.75 4.39 4.65 2epyA15 THR 551 HB 0.01 -0.04 -0.04 -0.04 4.32 4.21 2epyA15 THR 551 HG23 -0.02 0.00 0.05 -0.04 1.22 1.21 2epyA15 GLY 552 H -0.00 0.11 0.09 -0.55 8.43 8.08 2epyA15 GLY 552 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.80 2epyA15 GLY 552 HA3 -0.01 -0.08 0.47 -0.51 4.01 3.88 2epyA15 GLU 553 H -0.02 0.04 0.29 -0.55 8.60 8.36 2epyA15 GLU 553 HA -0.02 -0.02 0.31 -0.75 4.29 3.80 2epyA15 GLU 553 HB2 -0.03 -0.18 0.12 -0.04 2.09 1.96 2epyA15 GLU 553 HB3 -0.02 -0.04 0.15 -0.04 1.99 2.04 2epyA15 GLU 553 HG2 -0.06 0.19 -0.37 -0.04 2.34 2.06 2epyA15 GLU 553 HG3 -0.04 -0.12 -0.01 -0.04 2.34 2.12 2epyA15 SER 554 H -0.03 0.02 0.01 -0.55 8.46 7.91 2epyA15 SER 554 HA -0.07 0.38 0.89 -0.75 4.49 4.94 2epyA15 SER 554 HB2 -0.02 -0.08 0.06 -0.04 3.95 3.87 2epyA15 SER 554 HB3 -0.02 -0.01 0.20 -0.04 3.93 4.06 2epyA15 GLY 555 H -0.06 0.10 -0.20 -0.55 8.43 7.72 2epyA15 GLY 555 HA2 -0.04 -0.05 0.34 -0.51 4.01 3.75 2epyA15 GLY 555 HA3 -0.03 0.18 0.50 -0.51 4.01 4.15 2epyA15 PRO 556 HA -0.01 0.14 0.31 -0.51 4.44 4.37 2epyA15 PRO 556 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 2epyA15 PRO 556 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 2epyA15 PRO 556 HG2 -0.01 -0.08 0.13 -0.04 2.03 2.03 2epyA15 PRO 556 HG3 -0.02 0.07 0.07 -0.04 2.03 2.12 2epyA15 PRO 556 HD2 -0.03 0.12 0.19 -0.04 3.68 3.92 2epyA15 PRO 556 HD3 -0.03 0.05 0.12 -0.04 3.65 3.75 2epyA15 SER 557 H -0.01 0.08 -0.04 -0.55 8.46 7.95 2epyA15 SER 557 HA -0.00 0.05 0.33 -0.75 4.49 4.12 2epyA15 SER 557 HB2 0.01 -0.06 0.07 -0.04 3.95 3.93 2epyA15 SER 557 HB3 0.00 0.02 0.00 -0.04 3.93 3.92 2epyA15 SER 558 H 0.01 0.02 -0.27 -0.55 8.46 7.68 2epyA15 SER 558 HA 0.01 0.06 0.70 -0.75 4.49 4.51 2epyA15 SER 558 HB2 0.03 0.04 0.00 -0.04 3.95 3.98 2epyA15 SER 558 HB3 0.03 -0.07 0.01 -0.04 3.93 3.87 2epyA15 GLY 559 H 0.01 0.13 0.06 -0.55 8.43 8.07 2epyA15 GLY 559 HA2 0.00 0.33 0.77 -0.51 4.01 4.60 2epyA15 GLY 559 HA3 0.00 0.07 0.14 -0.51 4.01 3.71