============================================================================= 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 -5.217 -3.524 3.293 -99.200 -91.000 PHE 20 1.000 -4.475 -4.641 -5.197 -99.200 -91.000 PHE 22 1.000 -2.415 -12.007 1.788 -99.200 -91.000 HIS 29 0.900 -2.864 -1.335 -8.133 -99.200 -91.000 HIS 33 0.900 -2.794 4.192 -9.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA13 GLY 518 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.62 2epyA13 GLY 518 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 2epyA13 SER 519 H -0.00 0.11 0.02 -0.55 8.46 8.05 2epyA13 SER 519 HA -0.00 0.19 0.86 -0.75 4.49 4.78 2epyA13 SER 519 HB2 -0.00 -0.04 0.20 -0.04 3.95 4.06 2epyA13 SER 519 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 2epyA13 SER 520 H -0.00 0.27 -0.02 -0.55 8.46 8.16 2epyA13 SER 520 HA -0.01 0.18 0.75 -0.75 4.49 4.65 2epyA13 SER 520 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.92 2epyA13 SER 520 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 2epyA13 GLY 521 H -0.02 0.10 0.14 -0.55 8.43 8.10 2epyA13 GLY 521 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.82 2epyA13 GLY 521 HA3 -0.01 0.24 0.89 -0.51 4.01 4.62 2epyA13 SER 522 H -0.02 0.27 0.19 -0.55 8.46 8.35 2epyA13 SER 522 HA -0.03 0.10 0.56 -0.75 4.49 4.38 2epyA13 SER 522 HB2 -0.05 0.03 -0.04 -0.04 3.95 3.85 2epyA13 SER 522 HB3 -0.06 -0.06 0.16 -0.04 3.93 3.93 2epyA13 SER 523 H -0.02 0.09 0.16 -0.55 8.46 8.14 2epyA13 SER 523 HA -0.00 0.09 0.46 -0.75 4.49 4.28 2epyA13 SER 523 HB2 0.01 0.03 0.15 -0.04 3.95 4.09 2epyA13 SER 523 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.96 2epyA13 GLY 524 H -0.01 0.13 0.14 -0.55 8.43 8.15 2epyA13 GLY 524 HA2 -0.01 0.18 0.51 -0.51 4.01 4.17 2epyA13 GLY 524 HA3 -0.01 0.02 0.41 -0.51 4.01 3.92 2epyA13 GLU 525 H -0.01 0.35 -0.88 -0.55 8.60 7.51 2epyA13 GLU 525 HA -0.01 0.20 0.66 -0.75 4.29 4.39 2epyA13 GLU 525 HB2 -0.01 -0.06 -0.11 -0.04 2.09 1.87 2epyA13 GLU 525 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.87 2epyA13 GLU 525 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.33 2epyA13 GLU 525 HG3 -0.01 0.05 -0.72 -0.04 2.34 1.62 2epyA13 LYS 526 H -0.01 0.21 -0.04 -0.55 8.42 8.03 2epyA13 LYS 526 HA 0.00 0.14 0.69 -0.75 4.32 4.40 2epyA13 LYS 526 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 2epyA13 LYS 526 HB3 -0.01 0.09 -0.12 -0.04 1.79 1.71 2epyA13 LYS 526 HG2 -0.01 0.07 -0.09 -0.04 1.46 1.39 2epyA13 LYS 526 HG3 -0.01 -0.08 -0.07 -0.04 1.46 1.25 2epyA13 LYS 526 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.62 2epyA13 LYS 526 HD3 -0.02 -0.01 -0.16 -0.04 1.68 1.45 2epyA13 LYS 526 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 2epyA13 LYS 526 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 2epyA13 LEU 527 H 0.01 0.11 -0.22 -0.55 8.37 7.73 2epyA13 LEU 527 HA -0.04 0.06 0.34 -0.75 4.35 3.96 2epyA13 LEU 527 HB2 0.13 0.06 0.08 -0.04 1.64 1.87 2epyA13 LEU 527 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 2epyA13 LEU 527 HG 0.01 -0.06 -0.01 -0.04 1.64 1.54 2epyA13 LEU 527 HD13 -0.08 0.02 0.05 -0.04 0.93 0.88 2epyA13 LEU 527 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2epyA13 HIS 528 H 0.17 0.24 -0.22 -0.55 8.41 8.05 2epyA13 HIS 528 HA 0.06 0.21 0.93 -0.75 4.63 5.08 2epyA13 HIS 528 HB2 0.14 0.06 0.03 -0.04 3.26 3.46 2epyA13 HIS 528 HB3 0.11 0.00 -0.03 -0.04 3.20 3.25 2epyA13 HIS 528 HD2 0.00 -0.08 -0.28 -0.04 6.97 6.57 2epyA13 HIS 528 HE1 0.02 0.04 0.02 -0.04 7.75 7.78 2epyA13 GLU 529 H 0.07 0.23 0.08 -0.55 8.60 8.44 2epyA13 GLU 529 HA 0.16 0.21 1.00 -0.75 4.29 4.91 2epyA13 GLU 529 HB2 0.04 -0.01 0.01 -0.04 2.09 2.09 2epyA13 GLU 529 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.97 2epyA13 GLU 529 HG2 0.07 -0.05 -0.05 -0.04 2.34 2.27 2epyA13 GLU 529 HG3 0.03 0.11 -0.07 -0.04 2.34 2.36 2epyA13 CYS 530 H 0.17 0.70 0.26 -0.55 8.50 9.09 2epyA13 CYS 530 HA 0.18 0.18 0.74 -0.75 4.58 4.93 2epyA13 CYS 530 HB2 0.43 0.11 0.10 -0.04 2.97 3.57 2epyA13 CYS 530 HB3 0.26 -0.46 0.33 -0.04 2.97 3.06 2epyA13 ASN 531 H 0.07 0.25 0.13 -0.55 8.53 8.43 2epyA13 ASN 531 HA 0.02 0.17 0.49 -0.75 4.76 4.69 2epyA13 ASN 531 HB2 0.03 0.02 0.09 -0.04 2.88 2.98 2epyA13 ASN 531 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 2epyA13 ASN 531 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.93 2epyA13 ASN 531 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 2epyA13 ASN 532 H 0.01 -0.09 -0.93 -0.55 8.53 6.97 2epyA13 ASN 532 HA -0.14 0.28 0.88 -0.75 4.76 5.03 2epyA13 ASN 532 HB2 -0.40 -0.16 -0.00 -0.04 2.88 2.28 2epyA13 ASN 532 HB3 -1.09 0.08 -0.07 -0.04 2.79 1.67 2epyA13 ASN 532 HD21 -0.29 0.02 0.01 -0.04 7.03 6.72 2epyA13 ASN 532 HD22 -0.11 0.02 -0.01 -0.04 7.74 7.60 2epyA13 CYS 533 H 0.05 -0.16 0.08 -0.55 8.50 7.93 2epyA13 CYS 533 HA 0.05 0.29 0.90 -0.75 4.58 5.06 2epyA13 CYS 533 HB2 0.18 0.07 -0.02 -0.04 2.97 3.16 2epyA13 CYS 533 HB3 0.35 0.06 -0.02 -0.04 2.97 3.32 2epyA13 GLY 534 H 0.13 -0.22 0.25 -0.55 8.43 8.04 2epyA13 GLY 534 HA2 0.05 0.13 0.34 -0.51 4.01 4.02 2epyA13 GLY 534 HA3 0.03 0.25 0.96 -0.51 4.01 4.75 2epyA13 LYS 535 H 0.13 -0.18 0.29 -0.55 8.42 8.10 2epyA13 LYS 535 HA -0.11 0.26 0.77 -0.75 4.32 4.49 2epyA13 LYS 535 HB2 0.02 -0.11 0.13 -0.04 1.87 1.87 2epyA13 LYS 535 HB3 -0.50 0.07 0.07 -0.04 1.79 1.39 2epyA13 LYS 535 HG2 -0.14 0.08 0.03 -0.04 1.46 1.39 2epyA13 LYS 535 HG3 0.02 -0.03 -0.06 -0.04 1.46 1.35 2epyA13 LYS 535 HD2 -0.47 -0.02 -0.01 -0.04 1.69 1.14 2epyA13 LYS 535 HD3 -0.37 0.03 0.03 -0.04 1.68 1.32 2epyA13 LYS 535 HE2 -0.02 0.02 0.00 -0.04 2.99 2.96 2epyA13 LYS 535 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 2epyA13 ALA 536 H -0.46 0.24 0.22 -0.55 8.40 7.85 2epyA13 ALA 536 HA -0.01 0.20 0.96 -0.75 4.34 4.73 2epyA13 ALA 536 HB3 -0.10 0.03 -0.00 -0.04 1.41 1.30 2epyA13 PHE 537 H 0.19 0.58 0.17 -0.55 8.34 8.73 2epyA13 PHE 537 HA 0.05 0.15 0.85 -0.75 4.62 4.92 2epyA13 PHE 537 HB2 0.09 0.04 0.08 -0.04 3.15 3.32 2epyA13 PHE 537 HB3 0.08 -0.07 0.05 -0.04 3.06 3.08 2epyA13 PHE 537 HD2 0.03 0.09 -0.15 -0.04 7.28 7.21 2epyA13 PHE 537 HE2 -0.14 -0.02 -0.11 -0.04 7.38 7.06 2epyA13 PHE 537 HZ -1.08 0.02 -0.05 -0.04 7.32 6.17 2epyA13 SER 538 H 0.19 0.27 0.10 -0.55 8.46 8.47 2epyA13 SER 538 HA 0.07 0.04 0.56 -0.75 4.49 4.41 2epyA13 SER 538 HB2 0.17 0.05 0.11 -0.04 3.95 4.25 2epyA13 SER 538 HB3 -0.02 0.04 0.19 -0.04 3.93 4.10 2epyA13 PHE 539 H 0.27 0.11 -0.97 -0.55 8.34 7.19 2epyA13 PHE 539 HA 0.01 0.16 0.64 -0.75 4.62 4.68 2epyA13 PHE 539 HB2 0.05 -0.02 -0.05 -0.04 3.15 3.08 2epyA13 PHE 539 HB3 -0.02 -0.15 0.01 -0.04 3.06 2.86 2epyA13 PHE 539 HD2 0.02 -0.13 -0.13 -0.04 7.28 7.00 2epyA13 PHE 539 HE2 0.02 0.00 0.01 -0.04 7.38 7.37 2epyA13 PHE 539 HZ 0.01 0.02 0.02 -0.04 7.32 7.33 2epyA13 LYS 540 H -0.21 0.25 0.03 -0.55 8.42 7.94 2epyA13 LYS 540 HA -1.43 0.09 0.31 -0.75 4.32 2.54 2epyA13 LYS 540 HB2 -0.43 0.07 0.12 -0.04 1.87 1.59 2epyA13 LYS 540 HB3 -0.16 -0.06 0.11 -0.04 1.79 1.63 2epyA13 LYS 540 HG2 -0.12 0.02 -0.17 -0.04 1.46 1.15 2epyA13 LYS 540 HG3 -0.29 0.01 0.01 -0.04 1.46 1.15 2epyA13 LYS 540 HD2 0.20 0.02 0.01 -0.04 1.69 1.88 2epyA13 LYS 540 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2epyA13 LYS 540 HE2 0.18 0.00 -0.01 -0.04 2.99 3.13 2epyA13 LYS 540 HE3 0.11 0.03 -0.00 -0.04 2.99 3.08 2epyA13 SER 541 H -0.03 0.09 -0.21 -0.55 8.46 7.77 2epyA13 SER 541 HA -0.06 0.09 0.32 -0.75 4.49 4.09 2epyA13 SER 541 HB2 0.04 -0.07 0.05 -0.04 3.95 3.93 2epyA13 SER 541 HB3 -0.03 0.08 -0.06 -0.04 3.93 3.88 2epyA13 GLN 542 H 0.03 0.06 -0.25 -0.55 8.47 7.77 2epyA13 GLN 542 HA -0.07 0.05 0.35 -0.75 4.36 3.94 2epyA13 GLN 542 HB2 0.15 0.10 0.17 -0.04 2.15 2.53 2epyA13 GLN 542 HB3 0.14 0.02 0.00 -0.04 2.02 2.14 2epyA13 GLN 542 HG2 -0.01 0.04 0.04 -0.04 2.40 2.42 2epyA13 GLN 542 HG3 0.07 -0.06 0.04 -0.04 2.39 2.40 2epyA13 GLN 542 HE21 0.06 0.02 0.01 -0.04 6.97 7.02 2epyA13 GLN 542 HE22 0.09 0.04 0.01 -0.04 7.69 7.78 2epyA13 LEU 543 H -0.18 0.41 -0.11 -0.55 8.37 7.94 2epyA13 LEU 543 HA -1.34 -0.03 0.29 -0.75 4.35 2.52 2epyA13 LEU 543 HB2 0.03 0.00 -0.01 -0.04 1.64 1.62 2epyA13 LEU 543 HB3 -0.11 0.18 0.09 -0.04 1.64 1.76 2epyA13 LEU 543 HG 0.01 -0.00 -0.32 -0.04 1.64 1.29 2epyA13 LEU 543 HD13 0.16 -0.02 -0.29 -0.04 0.93 0.73 2epyA13 LEU 543 HD23 0.24 -0.02 -0.20 -0.04 0.89 0.88 2epyA13 ILE 544 H -0.15 0.51 -0.26 -0.55 8.25 7.80 2epyA13 ILE 544 HA -0.05 -0.02 0.39 -0.75 4.18 3.74 2epyA13 ILE 544 HB -0.07 0.16 0.13 -0.04 1.89 2.07 2epyA13 ILE 544 HG12 -0.03 -0.04 -0.01 -0.04 1.49 1.38 2epyA13 ILE 544 HG13 -0.09 0.24 0.03 -0.04 1.21 1.35 2epyA13 ILE 544 HG23 -0.03 -0.02 -0.01 -0.04 0.93 0.83 2epyA13 ILE 544 HD13 -0.04 -0.04 -0.09 -0.04 0.88 0.66 2epyA13 ILE 545 H -0.13 0.53 -0.10 -0.55 8.25 8.01 2epyA13 ILE 545 HA -0.06 0.04 0.47 -0.75 4.18 3.87 2epyA13 ILE 545 HB -0.08 0.09 0.18 -0.04 1.89 2.04 2epyA13 ILE 545 HG12 -0.04 -0.02 0.00 -0.04 1.49 1.38 2epyA13 ILE 545 HG13 -0.06 0.19 0.02 -0.04 1.21 1.31 2epyA13 ILE 545 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2epyA13 ILE 545 HD13 -0.04 -0.04 -0.09 -0.04 0.88 0.67 2epyA13 HIS 546 H -0.18 0.55 -0.08 -0.55 8.41 8.16 2epyA13 HIS 546 HA -0.08 0.09 0.49 -0.75 4.63 4.38 2epyA13 HIS 546 HB2 -0.08 -0.01 0.05 -0.04 3.26 3.18 2epyA13 HIS 546 HB3 -0.72 0.07 0.14 -0.04 3.20 2.64 2epyA13 HIS 546 HD2 0.10 0.01 -0.07 -0.04 6.97 6.96 2epyA13 HIS 546 HE1 0.11 0.04 -0.05 -0.04 7.75 7.80 2epyA13 GLN 547 H -0.09 0.73 0.02 -0.55 8.47 8.59 2epyA13 GLN 547 HA -0.07 -0.06 0.33 -0.75 4.36 3.80 2epyA13 GLN 547 HB2 -0.02 0.19 0.11 -0.04 2.15 2.38 2epyA13 GLN 547 HB3 0.04 -0.03 0.03 -0.04 2.02 2.02 2epyA13 GLN 547 HG2 0.16 -0.12 0.04 -0.04 2.40 2.44 2epyA13 GLN 547 HG3 0.12 0.08 0.06 -0.04 2.39 2.61 2epyA13 GLN 547 HE21 0.12 -0.09 -0.04 -0.04 6.97 6.91 2epyA13 GLN 547 HE22 0.07 0.02 -0.05 -0.04 7.69 7.69 2epyA13 ARG 548 H -0.14 0.21 -1.17 -0.55 8.46 6.81 2epyA13 ARG 548 HA -0.06 -0.00 0.40 -0.75 4.34 3.93 2epyA13 ARG 548 HB2 -0.09 0.25 0.15 -0.04 1.90 2.17 2epyA13 ARG 548 HB3 -0.06 -0.07 0.08 -0.04 1.80 1.71 2epyA13 ARG 548 HG2 -0.05 -0.08 0.08 -0.04 1.67 1.58 2epyA13 ARG 548 HG3 -0.06 0.12 0.20 -0.04 1.67 1.89 2epyA13 ARG 548 HD2 -0.04 -0.08 0.05 -0.04 3.22 3.11 2epyA13 ARG 548 HD3 -0.04 0.01 0.08 -0.04 3.22 3.23 2epyA13 ILE 549 H -0.31 0.72 -0.18 -0.55 8.25 7.93 2epyA13 ILE 549 HA -0.15 0.03 0.37 -0.75 4.18 3.68 2epyA13 ILE 549 HB -0.22 -0.02 0.03 -0.04 1.89 1.63 2epyA13 ILE 549 HG12 -0.96 0.21 -0.01 -0.04 1.49 0.68 2epyA13 ILE 549 HG13 -1.16 0.02 -0.39 -0.04 1.21 -0.36 2epyA13 ILE 549 HG23 -0.17 0.05 0.08 -0.04 0.93 0.85 2epyA13 ILE 549 HD13 -0.29 -0.04 -0.07 -0.04 0.88 0.44 2epyA13 HIS 550 H -0.24 0.45 -0.41 -0.55 8.41 7.67 2epyA13 HIS 550 HA -0.04 0.12 0.65 -0.75 4.63 4.61 2epyA13 HIS 550 HB2 -0.06 0.13 0.10 -0.04 3.26 3.39 2epyA13 HIS 550 HB3 -0.02 -0.04 0.04 -0.04 3.20 3.13 2epyA13 HIS 550 HD2 -0.09 -0.05 0.02 -0.04 6.97 6.81 2epyA13 HIS 550 HE1 0.05 0.02 -0.12 -0.04 7.75 7.65 2epyA13 THR 551 H -0.01 0.26 -0.10 -0.55 8.28 7.88 2epyA13 THR 551 HA 0.02 0.11 0.90 -0.75 4.39 4.66 2epyA13 THR 551 HB 0.01 -0.03 -0.01 -0.04 4.32 4.25 2epyA13 THR 551 HG23 -0.02 0.05 0.06 -0.04 1.22 1.28 2epyA13 GLY 552 H 0.00 0.13 0.07 -0.55 8.43 8.08 2epyA13 GLY 552 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.82 2epyA13 GLY 552 HA3 -0.01 0.03 0.44 -0.51 4.01 3.96 2epyA13 GLU 553 H -0.03 0.74 0.19 -0.55 8.60 8.96 2epyA13 GLU 553 HA -0.02 -0.11 0.30 -0.75 4.29 3.70 2epyA13 GLU 553 HB2 -0.06 0.11 0.01 -0.04 2.09 2.11 2epyA13 GLU 553 HB3 -0.05 -0.07 -0.07 -0.04 1.99 1.77 2epyA13 GLU 553 HG2 -0.04 0.01 0.11 -0.04 2.34 2.38 2epyA13 GLU 553 HG3 -0.07 -0.07 -0.43 -0.04 2.34 1.73 2epyA13 SER 554 H -0.02 0.10 0.08 -0.55 8.46 8.07 2epyA13 SER 554 HA -0.01 0.15 0.87 -0.75 4.49 4.75 2epyA13 SER 554 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.01 2epyA13 SER 554 HB3 -0.00 -0.06 0.05 -0.04 3.93 3.88 2epyA13 GLY 555 H -0.01 0.19 -0.06 -0.55 8.43 8.01 2epyA13 GLY 555 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 2epyA13 GLY 555 HA3 -0.01 0.18 0.77 -0.51 4.01 4.44 2epyA13 PRO 556 HA -0.00 0.15 0.43 -0.51 4.44 4.51 2epyA13 PRO 556 HB2 0.02 -0.10 0.03 -0.04 2.28 2.18 2epyA13 PRO 556 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 2epyA13 PRO 556 HG2 0.01 -0.10 0.16 -0.04 2.03 2.07 2epyA13 PRO 556 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 2epyA13 PRO 556 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 2epyA13 PRO 556 HD3 0.01 0.13 0.19 -0.04 3.65 3.93 2epyA13 SER 557 H 0.01 0.11 -0.01 -0.55 8.46 8.02 2epyA13 SER 557 HA 0.01 -0.01 0.24 -0.75 4.49 3.98 2epyA13 SER 557 HB2 0.00 -0.03 -0.23 -0.04 3.95 3.65 2epyA13 SER 557 HB3 0.00 0.15 0.04 -0.04 3.93 4.08 2epyA13 SER 558 H 0.01 -0.08 -0.33 -0.55 8.46 7.52 2epyA13 SER 558 HA 0.01 0.25 0.93 -0.75 4.49 4.93 2epyA13 SER 558 HB2 0.02 -0.11 0.02 -0.04 3.95 3.84 2epyA13 SER 558 HB3 0.02 -0.02 -0.05 -0.04 3.93 3.84 2epyA13 GLY 559 H 0.02 0.14 0.00 -0.55 8.43 8.04 2epyA13 GLY 559 HA2 0.01 0.12 0.17 -0.51 4.01 3.79 2epyA13 GLY 559 HA3 0.01 0.15 0.23 -0.51 4.01 3.89