============================================================================= 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 -5.347 -3.553 3.425 -99.200 -91.000 PHE 20 1.000 -4.471 -4.618 -5.184 -99.200 -91.000 PHE 22 1.000 -2.497 -12.035 1.772 -99.200 -91.000 HIS 29 0.900 -2.825 -1.330 -8.187 -99.200 -91.000 HIS 33 0.900 -2.918 3.922 -9.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA20 GLY 518 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2epyA20 GLY 518 HA3 -0.00 -0.02 0.19 -0.51 4.01 3.67 2epyA20 SER 519 H -0.00 0.13 0.04 -0.55 8.46 8.08 2epyA20 SER 519 HA -0.00 0.10 0.52 -0.75 4.49 4.36 2epyA20 SER 519 HB2 -0.00 0.02 0.12 -0.04 3.95 4.04 2epyA20 SER 519 HB3 -0.00 -0.03 0.22 -0.04 3.93 4.07 2epyA20 SER 520 H -0.00 0.49 0.35 -0.55 8.46 8.75 2epyA20 SER 520 HA -0.01 0.12 0.80 -0.75 4.49 4.65 2epyA20 SER 520 HB2 -0.01 0.03 -0.23 -0.04 3.95 3.70 2epyA20 SER 520 HB3 -0.01 0.08 -0.04 -0.04 3.93 3.92 2epyA20 GLY 521 H -0.01 0.02 0.13 -0.55 8.43 8.02 2epyA20 GLY 521 HA2 -0.01 0.06 0.26 -0.51 4.01 3.81 2epyA20 GLY 521 HA3 -0.01 0.17 0.62 -0.51 4.01 4.28 2epyA20 SER 522 H -0.02 0.06 0.16 -0.55 8.46 8.12 2epyA20 SER 522 HA -0.00 0.12 0.68 -0.75 4.49 4.53 2epyA20 SER 522 HB2 -0.04 0.00 0.23 -0.04 3.95 4.11 2epyA20 SER 522 HB3 -0.03 0.01 0.06 -0.04 3.93 3.92 2epyA20 SER 523 H -0.01 0.33 0.25 -0.55 8.46 8.49 2epyA20 SER 523 HA -0.04 0.03 0.39 -0.75 4.49 4.11 2epyA20 SER 523 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 2epyA20 SER 523 HB3 -0.03 0.17 -0.25 -0.04 3.93 3.78 2epyA20 GLY 524 H -0.02 0.21 0.03 -0.55 8.43 8.09 2epyA20 GLY 524 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 2epyA20 GLY 524 HA3 -0.00 0.15 0.89 -0.51 4.01 4.53 2epyA20 GLU 525 H 0.00 0.17 0.07 -0.55 8.60 8.29 2epyA20 GLU 525 HA -0.01 0.09 0.48 -0.75 4.29 4.10 2epyA20 GLU 525 HB2 0.00 0.00 0.14 -0.04 2.09 2.19 2epyA20 GLU 525 HB3 -0.00 0.01 -0.09 -0.04 1.99 1.86 2epyA20 GLU 525 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 2epyA20 GLU 525 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 2epyA20 LYS 526 H -0.01 0.22 0.09 -0.55 8.42 8.17 2epyA20 LYS 526 HA 0.02 0.07 0.59 -0.75 4.32 4.25 2epyA20 LYS 526 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 2epyA20 LYS 526 HB3 0.01 -0.04 -0.07 -0.04 1.79 1.65 2epyA20 LYS 526 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.37 2epyA20 LYS 526 HG3 -0.02 -0.01 -0.22 -0.04 1.46 1.17 2epyA20 LYS 526 HD2 -0.01 0.13 0.15 -0.04 1.69 1.92 2epyA20 LYS 526 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 2epyA20 LYS 526 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.96 2epyA20 LYS 526 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2epyA20 LEU 527 H 0.05 0.27 -0.11 -0.55 8.37 8.02 2epyA20 LEU 527 HA -0.05 0.12 0.44 -0.75 4.35 4.11 2epyA20 LEU 527 HB2 0.16 -0.00 -0.00 -0.04 1.64 1.76 2epyA20 LEU 527 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 2epyA20 LEU 527 HG 0.03 0.02 0.03 -0.04 1.64 1.68 2epyA20 LEU 527 HD13 -0.06 0.03 0.02 -0.04 0.93 0.87 2epyA20 LEU 527 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.61 2epyA20 HIS 528 H 0.17 0.17 -0.10 -0.55 8.41 8.11 2epyA20 HIS 528 HA 0.06 0.20 0.82 -0.75 4.63 4.96 2epyA20 HIS 528 HB2 0.13 0.05 0.04 -0.04 3.26 3.44 2epyA20 HIS 528 HB3 0.09 0.02 -0.02 -0.04 3.20 3.25 2epyA20 HIS 528 HD2 0.00 -0.08 -0.30 -0.04 6.97 6.55 2epyA20 HIS 528 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 2epyA20 GLU 529 H 0.07 0.21 0.04 -0.55 8.60 8.37 2epyA20 GLU 529 HA 0.16 0.23 0.95 -0.75 4.29 4.88 2epyA20 GLU 529 HB2 0.04 -0.01 -0.03 -0.04 2.09 2.05 2epyA20 GLU 529 HB3 0.05 -0.00 -0.03 -0.04 1.99 1.96 2epyA20 GLU 529 HG2 0.06 0.15 -0.06 -0.04 2.34 2.45 2epyA20 GLU 529 HG3 0.03 0.01 -0.10 -0.04 2.34 2.24 2epyA20 CYS 530 H 0.17 0.71 0.29 -0.55 8.50 9.11 2epyA20 CYS 530 HA 0.16 0.18 0.79 -0.75 4.58 4.95 2epyA20 CYS 530 HB2 0.40 0.13 0.11 -0.04 2.97 3.57 2epyA20 CYS 530 HB3 0.24 -0.46 0.36 -0.04 2.97 3.07 2epyA20 ASN 531 H 0.07 0.26 0.11 -0.55 8.53 8.42 2epyA20 ASN 531 HA 0.02 0.16 0.48 -0.75 4.76 4.66 2epyA20 ASN 531 HB2 0.02 0.00 0.14 -0.04 2.88 3.00 2epyA20 ASN 531 HB3 0.01 0.05 0.20 -0.04 2.79 3.01 2epyA20 ASN 531 HD21 0.02 0.00 0.03 -0.04 7.03 7.05 2epyA20 ASN 531 HD22 0.02 0.00 -0.01 -0.04 7.74 7.72 2epyA20 ASN 532 H -0.00 -0.02 -0.91 -0.55 8.53 7.05 2epyA20 ASN 532 HA -0.14 0.27 0.86 -0.75 4.76 5.00 2epyA20 ASN 532 HB2 -0.20 -0.05 -0.15 -0.04 2.88 2.44 2epyA20 ASN 532 HB3 -1.03 -0.08 0.02 -0.04 2.79 1.66 2epyA20 ASN 532 HD21 -0.17 0.04 0.02 -0.04 7.03 6.88 2epyA20 ASN 532 HD22 -0.40 -0.00 -0.14 -0.04 7.74 7.16 2epyA20 CYS 533 H -0.02 -0.15 0.11 -0.55 8.50 7.89 2epyA20 CYS 533 HA 0.00 0.30 0.93 -0.75 4.58 5.06 2epyA20 CYS 533 HB2 0.16 0.08 0.01 -0.04 2.97 3.18 2epyA20 CYS 533 HB3 0.26 0.06 -0.01 -0.04 2.97 3.24 2epyA20 GLY 534 H 0.11 -0.21 0.28 -0.55 8.43 8.07 2epyA20 GLY 534 HA2 0.04 0.12 0.34 -0.51 4.01 4.00 2epyA20 GLY 534 HA3 0.03 0.26 0.96 -0.51 4.01 4.75 2epyA20 LYS 535 H 0.12 -0.18 0.28 -0.55 8.42 8.08 2epyA20 LYS 535 HA -0.10 0.23 0.72 -0.75 4.32 4.42 2epyA20 LYS 535 HB2 0.01 -0.10 0.14 -0.04 1.87 1.87 2epyA20 LYS 535 HB3 -0.50 0.07 -0.00 -0.04 1.79 1.32 2epyA20 LYS 535 HG2 -0.13 0.08 0.02 -0.04 1.46 1.39 2epyA20 LYS 535 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.37 2epyA20 LYS 535 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 2epyA20 LYS 535 HD3 -0.43 -0.03 -0.02 -0.04 1.68 1.16 2epyA20 LYS 535 HE2 -0.21 0.03 0.03 -0.04 2.99 2.80 2epyA20 LYS 535 HE3 -0.14 0.02 0.01 -0.04 2.99 2.83 2epyA20 ALA 536 H -0.35 0.23 0.19 -0.55 8.40 7.93 2epyA20 ALA 536 HA 0.05 0.22 0.99 -0.75 4.34 4.85 2epyA20 ALA 536 HB3 -0.06 0.02 -0.07 -0.04 1.41 1.26 2epyA20 PHE 537 H 0.27 0.73 0.23 -0.55 8.34 9.02 2epyA20 PHE 537 HA 0.05 0.19 0.91 -0.75 4.62 5.02 2epyA20 PHE 537 HB2 0.08 0.03 0.07 -0.04 3.15 3.29 2epyA20 PHE 537 HB3 0.08 -0.05 0.02 -0.04 3.06 3.07 2epyA20 PHE 537 HD2 0.02 0.10 -0.16 -0.04 7.28 7.20 2epyA20 PHE 537 HE2 -0.13 -0.01 -0.14 -0.04 7.38 7.06 2epyA20 PHE 537 HZ -1.07 0.02 -0.07 -0.04 7.32 6.16 2epyA20 SER 538 H 0.20 0.26 0.08 -0.55 8.46 8.45 2epyA20 SER 538 HA 0.11 0.04 0.60 -0.75 4.49 4.49 2epyA20 SER 538 HB2 0.11 0.04 0.09 -0.04 3.95 4.16 2epyA20 SER 538 HB3 0.26 0.03 0.11 -0.04 3.93 4.30 2epyA20 PHE 539 H 0.29 0.10 -0.99 -0.55 8.34 7.18 2epyA20 PHE 539 HA 0.02 0.17 0.61 -0.75 4.62 4.66 2epyA20 PHE 539 HB2 0.05 -0.03 -0.06 -0.04 3.15 3.07 2epyA20 PHE 539 HB3 -0.01 -0.15 0.01 -0.04 3.06 2.87 2epyA20 PHE 539 HD2 0.02 -0.15 -0.21 -0.04 7.28 6.90 2epyA20 PHE 539 HE2 0.02 0.00 0.01 -0.04 7.38 7.37 2epyA20 PHE 539 HZ 0.02 0.02 0.02 -0.04 7.32 7.33 2epyA20 LYS 540 H -0.25 0.26 0.02 -0.55 8.42 7.90 2epyA20 LYS 540 HA -1.23 0.09 0.30 -0.75 4.32 2.73 2epyA20 LYS 540 HB2 -0.58 0.08 0.11 -0.04 1.87 1.44 2epyA20 LYS 540 HB3 -0.19 -0.06 0.10 -0.04 1.79 1.60 2epyA20 LYS 540 HG2 -0.14 0.01 -0.20 -0.04 1.46 1.09 2epyA20 LYS 540 HG3 -0.31 0.01 0.00 -0.04 1.46 1.12 2epyA20 LYS 540 HD2 0.07 0.04 -0.02 -0.04 1.69 1.74 2epyA20 LYS 540 HD3 0.13 0.02 0.01 -0.04 1.68 1.80 2epyA20 LYS 540 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2epyA20 LYS 540 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2epyA20 SER 541 H -0.04 0.09 -0.24 -0.55 8.46 7.73 2epyA20 SER 541 HA -0.05 0.08 0.32 -0.75 4.49 4.09 2epyA20 SER 541 HB2 -0.01 0.07 -0.03 -0.04 3.95 3.94 2epyA20 SER 541 HB3 0.01 0.04 0.06 -0.04 3.93 4.01 2epyA20 GLN 542 H 0.05 0.08 -0.22 -0.55 8.47 7.84 2epyA20 GLN 542 HA -0.04 0.05 0.34 -0.75 4.36 3.96 2epyA20 GLN 542 HB2 0.18 0.09 0.16 -0.04 2.15 2.53 2epyA20 GLN 542 HB3 0.22 0.01 -0.01 -0.04 2.02 2.19 2epyA20 GLN 542 HG2 0.00 0.04 0.03 -0.04 2.40 2.43 2epyA20 GLN 542 HG3 0.08 -0.05 0.04 -0.04 2.39 2.42 2epyA20 GLN 542 HE21 0.12 0.02 0.00 -0.04 6.97 7.07 2epyA20 GLN 542 HE22 0.23 0.02 -0.01 -0.04 7.69 7.89 2epyA20 LEU 543 H -0.18 0.38 -0.14 -0.55 8.37 7.89 2epyA20 LEU 543 HA -1.54 -0.03 0.30 -0.75 4.35 2.32 2epyA20 LEU 543 HB2 -0.04 -0.01 0.00 -0.04 1.64 1.55 2epyA20 LEU 543 HB3 -0.14 0.18 0.08 -0.04 1.64 1.72 2epyA20 LEU 543 HG -0.04 -0.01 -0.31 -0.04 1.64 1.24 2epyA20 LEU 543 HD13 0.05 -0.03 -0.26 -0.04 0.93 0.65 2epyA20 LEU 543 HD23 0.18 -0.01 -0.21 -0.04 0.89 0.81 2epyA20 ILE 544 H -0.16 0.53 -0.23 -0.55 8.25 7.83 2epyA20 ILE 544 HA -0.07 -0.02 0.38 -0.75 4.18 3.72 2epyA20 ILE 544 HB -0.07 0.15 0.12 -0.04 1.89 2.05 2epyA20 ILE 544 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.36 2epyA20 ILE 544 HG13 -0.10 0.24 0.03 -0.04 1.21 1.34 2epyA20 ILE 544 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2epyA20 ILE 544 HD13 -0.05 -0.04 -0.10 -0.04 0.88 0.65 2epyA20 ILE 545 H -0.12 0.54 -0.14 -0.55 8.25 7.98 2epyA20 ILE 545 HA -0.06 0.03 0.46 -0.75 4.18 3.86 2epyA20 ILE 545 HB -0.06 0.10 0.16 -0.04 1.89 2.05 2epyA20 ILE 545 HG12 -0.04 -0.03 -0.01 -0.04 1.49 1.37 2epyA20 ILE 545 HG13 -0.06 0.19 -0.00 -0.04 1.21 1.30 2epyA20 ILE 545 HG23 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2epyA20 ILE 545 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.67 2epyA20 HIS 546 H -0.17 0.52 -0.11 -0.55 8.41 8.11 2epyA20 HIS 546 HA -0.07 0.09 0.48 -0.75 4.63 4.37 2epyA20 HIS 546 HB2 -0.01 -0.02 0.04 -0.04 3.26 3.23 2epyA20 HIS 546 HB3 -0.69 0.08 0.15 -0.04 3.20 2.70 2epyA20 HIS 546 HD2 0.08 0.01 -0.06 -0.04 6.97 6.96 2epyA20 HIS 546 HE1 0.13 0.04 -0.04 -0.04 7.75 7.83 2epyA20 GLN 547 H -0.10 0.70 0.02 -0.55 8.47 8.54 2epyA20 GLN 547 HA -0.15 -0.07 0.34 -0.75 4.36 3.72 2epyA20 GLN 547 HB2 -0.04 0.19 0.08 -0.04 2.15 2.33 2epyA20 GLN 547 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.98 2epyA20 GLN 547 HG2 0.17 -0.10 0.03 -0.04 2.40 2.46 2epyA20 GLN 547 HG3 0.12 0.06 0.06 -0.04 2.39 2.59 2epyA20 GLN 547 HE21 0.10 -0.14 -0.01 -0.04 6.97 6.89 2epyA20 GLN 547 HE22 0.06 0.02 -0.04 -0.04 7.69 7.69 2epyA20 ARG 548 H -0.15 0.22 -1.15 -0.55 8.46 6.82 2epyA20 ARG 548 HA -0.08 -0.04 0.25 -0.75 4.34 3.71 2epyA20 ARG 548 HB2 -0.10 0.18 0.06 -0.04 1.90 2.00 2epyA20 ARG 548 HB3 -0.07 -0.10 0.07 -0.04 1.80 1.66 2epyA20 ARG 548 HG2 -0.05 -0.11 0.04 -0.04 1.67 1.50 2epyA20 ARG 548 HG3 -0.07 0.11 0.11 -0.04 1.67 1.78 2epyA20 ARG 548 HD2 -0.04 -0.12 0.10 -0.04 3.22 3.11 2epyA20 ARG 548 HD3 -0.05 0.06 0.10 -0.04 3.22 3.29 2epyA20 ILE 549 H -0.37 0.50 -0.61 -0.55 8.25 7.22 2epyA20 ILE 549 HA -0.16 0.15 0.64 -0.75 4.18 4.06 2epyA20 ILE 549 HB -0.24 -0.03 0.07 -0.04 1.89 1.65 2epyA20 ILE 549 HG12 -1.08 0.20 0.03 -0.04 1.49 0.60 2epyA20 ILE 549 HG13 -1.38 0.02 -0.20 -0.04 1.21 -0.39 2epyA20 ILE 549 HG23 -0.20 0.04 0.05 -0.04 0.93 0.77 2epyA20 ILE 549 HD13 -0.36 -0.04 -0.05 -0.04 0.88 0.40 2epyA20 HIS 550 H -0.38 0.40 0.00 -0.55 8.41 7.89 2epyA20 HIS 550 HA -0.04 0.12 0.59 -0.75 4.63 4.55 2epyA20 HIS 550 HB2 -0.05 0.04 0.12 -0.04 3.26 3.33 2epyA20 HIS 550 HB3 -0.02 -0.01 0.18 -0.04 3.20 3.30 2epyA20 HIS 550 HD2 -0.06 -0.05 0.03 -0.04 6.97 6.86 2epyA20 HIS 550 HE1 0.07 0.03 -0.09 -0.04 7.75 7.72 2epyA20 THR 551 H -0.05 0.29 -0.90 -0.55 8.28 7.08 2epyA20 THR 551 HA 0.01 0.12 0.67 -0.75 4.39 4.44 2epyA20 THR 551 HB 0.01 0.04 -0.25 -0.04 4.32 4.08 2epyA20 THR 551 HG23 -0.03 0.04 -0.17 -0.04 1.22 1.01 2epyA20 GLY 552 H -0.00 0.11 0.06 -0.55 8.43 8.05 2epyA20 GLY 552 HA2 -0.01 0.12 0.60 -0.51 4.01 4.21 2epyA20 GLY 552 HA3 -0.01 -0.06 0.38 -0.51 4.01 3.81 2epyA20 GLU 553 H -0.03 0.63 -0.40 -0.55 8.60 8.26 2epyA20 GLU 553 HA -0.02 -0.03 0.61 -0.75 4.29 4.09 2epyA20 GLU 553 HB2 -0.04 0.00 0.08 -0.04 2.09 2.09 2epyA20 GLU 553 HB3 -0.04 0.11 0.03 -0.04 1.99 2.05 2epyA20 GLU 553 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 2epyA20 GLU 553 HG3 -0.03 -0.10 0.08 -0.04 2.34 2.25 2epyA20 SER 554 H -0.02 0.06 0.16 -0.55 8.46 8.12 2epyA20 SER 554 HA -0.01 -0.05 0.33 -0.75 4.49 4.01 2epyA20 SER 554 HB2 -0.02 0.12 -0.33 -0.04 3.95 3.67 2epyA20 SER 554 HB3 -0.02 -0.00 0.23 -0.04 3.93 4.10 2epyA20 GLY 555 H -0.01 0.01 -0.40 -0.55 8.43 7.49 2epyA20 GLY 555 HA2 -0.01 -0.06 0.24 -0.51 4.01 3.68 2epyA20 GLY 555 HA3 -0.01 0.19 0.73 -0.51 4.01 4.41 2epyA20 PRO 556 HA -0.01 -0.03 0.46 -0.51 4.44 4.36 2epyA20 PRO 556 HB2 -0.00 0.10 0.04 -0.04 2.28 2.37 2epyA20 PRO 556 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.05 2epyA20 PRO 556 HG2 -0.00 0.04 0.12 -0.04 2.03 2.15 2epyA20 PRO 556 HG3 -0.00 -0.00 0.09 -0.04 2.03 2.07 2epyA20 PRO 556 HD2 -0.01 0.11 0.18 -0.04 3.68 3.92 2epyA20 PRO 556 HD3 -0.01 0.07 0.15 -0.04 3.65 3.81 2epyA20 SER 557 H -0.01 0.06 0.20 -0.55 8.46 8.17 2epyA20 SER 557 HA -0.01 0.06 0.34 -0.75 4.49 4.13 2epyA20 SER 557 HB2 -0.00 -0.09 0.06 -0.04 3.95 3.88 2epyA20 SER 557 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.84 2epyA20 SER 558 H -0.00 0.19 0.20 -0.55 8.46 8.29 2epyA20 SER 558 HA 0.00 0.16 0.89 -0.75 4.49 4.79 2epyA20 SER 558 HB2 -0.00 -0.00 0.07 -0.04 3.95 3.97 2epyA20 SER 558 HB3 0.00 -0.08 0.01 -0.04 3.93 3.82 2epyA20 GLY 559 H 0.00 0.16 0.04 -0.55 8.43 8.09 2epyA20 GLY 559 HA2 0.01 0.17 0.41 -0.51 4.01 4.08 2epyA20 GLY 559 HA3 0.01 0.08 0.14 -0.51 4.01 3.73