============================================================================= 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 -5.512 -3.608 3.424 -99.200 -91.000 PHE 20 1.000 -4.177 -4.748 -5.219 -99.200 -91.000 PHE 22 1.000 -2.437 -12.060 2.047 -99.200 -91.000 HIS 29 0.900 -2.711 -1.295 -8.292 -99.200 -91.000 HIS 33 0.900 -2.855 4.177 -9.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA8 GLY 518 HA2 -0.00 -0.00 0.18 -0.51 4.01 3.67 2epyA8 GLY 518 HA3 -0.00 -0.08 0.18 -0.51 4.01 3.61 2epyA8 SER 519 H -0.00 0.12 0.09 -0.55 8.46 8.13 2epyA8 SER 519 HA -0.00 0.02 0.33 -0.75 4.49 4.08 2epyA8 SER 519 HB2 -0.00 0.18 -0.18 -0.04 3.95 3.91 2epyA8 SER 519 HB3 -0.00 -0.05 0.20 -0.04 3.93 4.03 2epyA8 SER 520 H -0.00 0.00 -0.17 -0.55 8.46 7.75 2epyA8 SER 520 HA -0.00 0.12 0.61 -0.75 4.49 4.46 2epyA8 SER 520 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 2epyA8 SER 520 HB3 -0.00 0.02 -0.06 -0.04 3.93 3.85 2epyA8 GLY 521 H -0.00 0.14 0.12 -0.55 8.43 8.14 2epyA8 GLY 521 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 2epyA8 GLY 521 HA3 -0.00 0.10 0.35 -0.51 4.01 3.95 2epyA8 SER 522 H -0.00 0.12 0.12 -0.55 8.46 8.16 2epyA8 SER 522 HA -0.00 0.08 0.43 -0.75 4.49 4.24 2epyA8 SER 522 HB2 -0.00 0.06 0.12 -0.04 3.95 4.09 2epyA8 SER 522 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.87 2epyA8 SER 523 H -0.01 0.19 0.11 -0.55 8.46 8.20 2epyA8 SER 523 HA -0.00 0.20 0.86 -0.75 4.49 4.79 2epyA8 SER 523 HB2 -0.01 0.08 0.03 -0.04 3.95 4.02 2epyA8 SER 523 HB3 -0.01 0.01 0.18 -0.04 3.93 4.07 2epyA8 GLY 524 H -0.00 0.06 -0.42 -0.55 8.43 7.52 2epyA8 GLY 524 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.78 2epyA8 GLY 524 HA3 -0.01 0.25 0.80 -0.51 4.01 4.53 2epyA8 GLU 525 H -0.00 0.11 0.10 -0.55 8.60 8.26 2epyA8 GLU 525 HA -0.00 0.09 0.46 -0.75 4.29 4.08 2epyA8 GLU 525 HB2 -0.00 0.03 -0.01 -0.04 2.09 2.07 2epyA8 GLU 525 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 2epyA8 GLU 525 HG2 0.01 -0.04 0.12 -0.04 2.34 2.39 2epyA8 GLU 525 HG3 0.01 -0.06 -0.10 -0.04 2.34 2.15 2epyA8 LYS 526 H -0.01 0.19 0.03 -0.55 8.42 8.08 2epyA8 LYS 526 HA 0.01 0.14 0.80 -0.75 4.32 4.51 2epyA8 LYS 526 HB2 -0.00 0.03 0.10 -0.04 1.87 1.96 2epyA8 LYS 526 HB3 0.02 -0.05 -0.09 -0.04 1.79 1.62 2epyA8 LYS 526 HG2 -0.01 0.03 -0.12 -0.04 1.46 1.32 2epyA8 LYS 526 HG3 -0.01 0.07 -0.32 -0.04 1.46 1.15 2epyA8 LYS 526 HD2 -0.01 0.14 -0.10 -0.04 1.69 1.68 2epyA8 LYS 526 HD3 -0.01 -0.17 -0.02 -0.04 1.68 1.45 2epyA8 LYS 526 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 2epyA8 LYS 526 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 2epyA8 LEU 527 H 0.04 0.19 -0.18 -0.55 8.37 7.87 2epyA8 LEU 527 HA -0.05 0.06 0.31 -0.75 4.35 3.92 2epyA8 LEU 527 HB2 0.18 0.03 -0.02 -0.04 1.64 1.80 2epyA8 LEU 527 HB3 0.06 0.04 0.05 -0.04 1.64 1.76 2epyA8 LEU 527 HG 0.08 -0.07 0.04 -0.04 1.64 1.65 2epyA8 LEU 527 HD13 0.07 -0.02 0.14 -0.04 0.93 1.07 2epyA8 LEU 527 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 2epyA8 HIS 528 H 0.17 0.00 -0.40 -0.55 8.41 7.65 2epyA8 HIS 528 HA 0.07 0.22 0.84 -0.75 4.63 5.00 2epyA8 HIS 528 HB2 0.16 0.28 0.02 -0.04 3.26 3.69 2epyA8 HIS 528 HB3 0.12 -0.02 -0.01 -0.04 3.20 3.25 2epyA8 HIS 528 HD2 0.03 0.02 -0.35 -0.04 6.97 6.63 2epyA8 HIS 528 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 2epyA8 GLU 529 H 0.08 0.24 0.02 -0.55 8.60 8.39 2epyA8 GLU 529 HA 0.14 0.23 0.95 -0.75 4.29 4.86 2epyA8 GLU 529 HB2 0.04 -0.01 -0.00 -0.04 2.09 2.07 2epyA8 GLU 529 HB3 0.05 -0.02 -0.07 -0.04 1.99 1.91 2epyA8 GLU 529 HG2 0.06 -0.09 -0.01 -0.04 2.34 2.26 2epyA8 GLU 529 HG3 0.03 0.06 -0.08 -0.04 2.34 2.31 2epyA8 CYS 530 H 0.16 0.68 0.21 -0.55 8.50 9.00 2epyA8 CYS 530 HA 0.18 0.18 0.73 -0.75 4.58 4.91 2epyA8 CYS 530 HB2 0.41 0.11 0.07 -0.04 2.97 3.53 2epyA8 CYS 530 HB3 0.26 -0.48 0.32 -0.04 2.97 3.03 2epyA8 ASN 531 H 0.07 0.25 0.11 -0.55 8.53 8.42 2epyA8 ASN 531 HA 0.02 0.17 0.48 -0.75 4.76 4.68 2epyA8 ASN 531 HB2 0.02 -0.01 0.13 -0.04 2.88 2.98 2epyA8 ASN 531 HB3 0.00 0.05 0.20 -0.04 2.79 3.00 2epyA8 ASN 531 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 2epyA8 ASN 531 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 2epyA8 ASN 532 H -0.00 -0.08 -0.92 -0.55 8.53 6.98 2epyA8 ASN 532 HA -0.15 0.28 0.87 -0.75 4.76 5.00 2epyA8 ASN 532 HB2 -0.46 -0.16 -0.02 -0.04 2.88 2.20 2epyA8 ASN 532 HB3 -1.26 0.07 -0.07 -0.04 2.79 1.49 2epyA8 ASN 532 HD21 -0.26 0.02 0.03 -0.04 7.03 6.77 2epyA8 ASN 532 HD22 -0.10 0.03 -0.02 -0.04 7.74 7.60 2epyA8 CYS 533 H 0.04 -0.18 0.10 -0.55 8.50 7.90 2epyA8 CYS 533 HA 0.04 0.30 0.94 -0.75 4.58 5.12 2epyA8 CYS 533 HB2 0.18 0.08 -0.00 -0.04 2.97 3.18 2epyA8 CYS 533 HB3 0.35 0.06 -0.03 -0.04 2.97 3.31 2epyA8 GLY 534 H 0.13 -0.24 0.28 -0.55 8.43 8.05 2epyA8 GLY 534 HA2 0.04 0.13 0.36 -0.51 4.01 4.03 2epyA8 GLY 534 HA3 0.03 0.26 0.97 -0.51 4.01 4.76 2epyA8 LYS 535 H 0.13 -0.21 0.28 -0.55 8.42 8.07 2epyA8 LYS 535 HA -0.10 0.25 0.68 -0.75 4.32 4.40 2epyA8 LYS 535 HB2 0.05 -0.11 0.14 -0.04 1.87 1.91 2epyA8 LYS 535 HB3 -0.41 0.05 0.10 -0.04 1.79 1.49 2epyA8 LYS 535 HG2 -0.15 0.09 0.03 -0.04 1.46 1.39 2epyA8 LYS 535 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2epyA8 LYS 535 HD2 -0.78 -0.02 0.00 -0.04 1.69 0.85 2epyA8 LYS 535 HD3 -0.44 0.03 0.04 -0.04 1.68 1.26 2epyA8 LYS 535 HE2 -0.04 0.02 0.01 -0.04 2.99 2.93 2epyA8 LYS 535 HE3 -0.08 0.03 0.00 -0.04 2.99 2.90 2epyA8 ALA 536 H -0.51 0.25 0.21 -0.55 8.40 7.81 2epyA8 ALA 536 HA 0.05 0.27 0.83 -0.75 4.34 4.73 2epyA8 ALA 536 HB3 -0.07 0.01 -0.11 -0.04 1.41 1.19 2epyA8 PHE 537 H 0.26 0.65 0.14 -0.55 8.34 8.83 2epyA8 PHE 537 HA 0.05 0.13 0.87 -0.75 4.62 4.91 2epyA8 PHE 537 HB2 0.08 0.09 0.19 -0.04 3.15 3.47 2epyA8 PHE 537 HB3 0.06 -0.08 0.09 -0.04 3.06 3.09 2epyA8 PHE 537 HD2 0.02 0.08 -0.14 -0.04 7.28 7.20 2epyA8 PHE 537 HE2 -0.10 -0.03 -0.11 -0.04 7.38 7.10 2epyA8 PHE 537 HZ -0.94 0.00 -0.03 -0.04 7.32 6.31 2epyA8 SER 538 H 0.14 0.25 0.09 -0.55 8.46 8.40 2epyA8 SER 538 HA 0.17 -0.03 0.34 -0.75 4.49 4.21 2epyA8 SER 538 HB2 0.14 0.05 0.13 -0.04 3.95 4.22 2epyA8 SER 538 HB3 0.22 0.00 0.12 -0.04 3.93 4.24 2epyA8 PHE 539 H 0.40 -0.04 -0.80 -0.55 8.34 7.35 2epyA8 PHE 539 HA 0.03 0.21 0.93 -0.75 4.62 5.04 2epyA8 PHE 539 HB2 0.05 -0.01 0.03 -0.04 3.15 3.18 2epyA8 PHE 539 HB3 -0.01 -0.14 -0.06 -0.04 3.06 2.81 2epyA8 PHE 539 HD2 0.02 -0.12 -0.24 -0.04 7.28 6.91 2epyA8 PHE 539 HE2 0.02 0.03 -0.03 -0.04 7.38 7.35 2epyA8 PHE 539 HZ 0.02 0.04 -0.01 -0.04 7.32 7.32 2epyA8 LYS 540 H -0.21 0.20 0.13 -0.55 8.42 7.99 2epyA8 LYS 540 HA -0.94 0.14 0.39 -0.75 4.32 3.16 2epyA8 LYS 540 HB2 -0.74 0.10 0.12 -0.04 1.87 1.31 2epyA8 LYS 540 HB3 -0.23 -0.08 0.20 -0.04 1.79 1.63 2epyA8 LYS 540 HG2 -0.14 -0.01 -0.18 -0.04 1.46 1.08 2epyA8 LYS 540 HG3 -0.29 0.00 -0.05 -0.04 1.46 1.08 2epyA8 LYS 540 HD2 0.08 0.04 0.00 -0.04 1.69 1.78 2epyA8 LYS 540 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 2epyA8 LYS 540 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2epyA8 LYS 540 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2epyA8 SER 541 H -0.07 0.13 0.00 -0.55 8.46 7.98 2epyA8 SER 541 HA -0.06 0.09 0.31 -0.75 4.49 4.08 2epyA8 SER 541 HB2 0.07 -0.07 0.06 -0.04 3.95 3.97 2epyA8 SER 541 HB3 0.01 0.09 -0.06 -0.04 3.93 3.92 2epyA8 GLN 542 H 0.06 0.01 -0.45 -0.55 8.47 7.55 2epyA8 GLN 542 HA -0.05 0.06 0.31 -0.75 4.36 3.92 2epyA8 GLN 542 HB2 0.15 0.17 0.08 -0.04 2.15 2.50 2epyA8 GLN 542 HB3 0.13 0.03 -0.00 -0.04 2.02 2.14 2epyA8 GLN 542 HG2 0.00 0.05 0.01 -0.04 2.40 2.42 2epyA8 GLN 542 HG3 0.14 -0.10 -0.02 -0.04 2.39 2.37 2epyA8 GLN 542 HE21 -0.63 0.00 -0.02 -0.04 6.97 6.28 2epyA8 GLN 542 HE22 -0.47 0.03 -0.01 -0.04 7.69 7.20 2epyA8 LEU 543 H -0.16 0.48 -0.11 -0.55 8.37 8.03 2epyA8 LEU 543 HA -1.64 -0.04 0.35 -0.75 4.35 2.27 2epyA8 LEU 543 HB2 0.07 0.04 0.08 -0.04 1.64 1.78 2epyA8 LEU 543 HB3 -0.11 0.22 0.20 -0.04 1.64 1.91 2epyA8 LEU 543 HG -0.02 -0.00 -0.38 -0.04 1.64 1.20 2epyA8 LEU 543 HD13 0.13 -0.04 -0.21 -0.04 0.93 0.77 2epyA8 LEU 543 HD23 0.20 -0.00 -0.22 -0.04 0.89 0.82 2epyA8 ILE 544 H -0.15 0.49 -0.14 -0.55 8.25 7.90 2epyA8 ILE 544 HA -0.06 -0.02 0.34 -0.75 4.18 3.68 2epyA8 ILE 544 HB -0.07 0.15 0.09 -0.04 1.89 2.01 2epyA8 ILE 544 HG12 -0.03 -0.01 -0.01 -0.04 1.49 1.39 2epyA8 ILE 544 HG13 -0.09 0.10 -0.04 -0.04 1.21 1.14 2epyA8 ILE 544 HG23 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2epyA8 ILE 544 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.67 2epyA8 ILE 545 H -0.14 0.49 -0.34 -0.55 8.25 7.71 2epyA8 ILE 545 HA -0.06 0.04 0.43 -0.75 4.18 3.83 2epyA8 ILE 545 HB -0.09 0.17 0.15 -0.04 1.89 2.08 2epyA8 ILE 545 HG12 -0.04 -0.02 -0.03 -0.04 1.49 1.36 2epyA8 ILE 545 HG13 -0.06 0.22 -0.04 -0.04 1.21 1.30 2epyA8 ILE 545 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2epyA8 ILE 545 HD13 -0.03 -0.05 -0.11 -0.04 0.88 0.66 2epyA8 HIS 546 H -0.21 0.45 -0.10 -0.55 8.41 8.00 2epyA8 HIS 546 HA -0.09 0.10 0.54 -0.75 4.63 4.43 2epyA8 HIS 546 HB2 -0.05 -0.01 0.07 -0.04 3.26 3.24 2epyA8 HIS 546 HB3 -0.71 0.11 0.20 -0.04 3.20 2.76 2epyA8 HIS 546 HD2 0.15 -0.00 -0.07 -0.04 6.97 7.00 2epyA8 HIS 546 HE1 0.07 0.04 -0.04 -0.04 7.75 7.78 2epyA8 GLN 547 H -0.09 0.74 0.06 -0.55 8.47 8.64 2epyA8 GLN 547 HA -0.09 -0.06 0.32 -0.75 4.36 3.77 2epyA8 GLN 547 HB2 -0.02 0.18 0.06 -0.04 2.15 2.32 2epyA8 GLN 547 HB3 0.04 -0.02 0.01 -0.04 2.02 2.01 2epyA8 GLN 547 HG2 0.18 -0.11 0.02 -0.04 2.40 2.45 2epyA8 GLN 547 HG3 0.14 0.05 0.00 -0.04 2.39 2.54 2epyA8 GLN 547 HE21 0.13 -0.13 -0.02 -0.04 6.97 6.90 2epyA8 GLN 547 HE22 0.08 0.05 -0.05 -0.04 7.69 7.73 2epyA8 ARG 548 H -0.14 0.23 -1.17 -0.55 8.46 6.83 2epyA8 ARG 548 HA -0.06 0.03 0.23 -0.75 4.34 3.78 2epyA8 ARG 548 HB2 -0.09 0.20 0.05 -0.04 1.90 2.01 2epyA8 ARG 548 HB3 -0.06 -0.13 -0.01 -0.04 1.80 1.57 2epyA8 ARG 548 HG2 -0.05 -0.07 0.01 -0.04 1.67 1.52 2epyA8 ARG 548 HG3 -0.07 0.15 0.11 -0.04 1.67 1.81 2epyA8 ARG 548 HD2 -0.04 -0.09 0.05 -0.04 3.22 3.09 2epyA8 ARG 548 HD3 -0.05 0.05 0.05 -0.04 3.22 3.23 2epyA8 ILE 549 H -0.31 0.76 -0.22 -0.55 8.25 7.93 2epyA8 ILE 549 HA -0.14 0.00 0.43 -0.75 4.18 3.72 2epyA8 ILE 549 HB -0.20 -0.03 0.09 -0.04 1.89 1.70 2epyA8 ILE 549 HG12 -0.97 0.20 0.01 -0.04 1.49 0.70 2epyA8 ILE 549 HG13 -1.00 0.01 -0.33 -0.04 1.21 -0.15 2epyA8 ILE 549 HG23 -0.17 0.06 0.10 -0.04 0.93 0.89 2epyA8 ILE 549 HD13 -0.31 -0.03 -0.04 -0.04 0.88 0.45 2epyA8 HIS 550 H -0.28 0.41 -0.34 -0.55 8.41 7.66 2epyA8 HIS 550 HA -0.04 0.11 0.62 -0.75 4.63 4.57 2epyA8 HIS 550 HB2 -0.06 0.14 0.14 -0.04 3.26 3.44 2epyA8 HIS 550 HB3 -0.02 -0.00 0.02 -0.04 3.20 3.15 2epyA8 HIS 550 HD2 -0.07 -0.04 0.03 -0.04 6.97 6.84 2epyA8 HIS 550 HE1 0.06 0.04 -0.11 -0.04 7.75 7.69 2epyA8 THR 551 H 0.01 0.38 -0.09 -0.55 8.28 8.03 2epyA8 THR 551 HA 0.02 0.12 0.60 -0.75 4.39 4.37 2epyA8 THR 551 HB 0.02 -0.06 0.02 -0.04 4.32 4.25 2epyA8 THR 551 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.10 2epyA8 GLY 552 H -0.00 0.23 -0.95 -0.55 8.43 7.16 2epyA8 GLY 552 HA2 -0.02 0.01 0.25 -0.51 4.01 3.74 2epyA8 GLY 552 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 2epyA8 GLU 553 H -0.05 0.07 0.01 -0.55 8.60 8.09 2epyA8 GLU 553 HA -0.04 -0.04 0.25 -0.75 4.29 3.70 2epyA8 GLU 553 HB2 -0.07 -0.05 -0.48 -0.04 2.09 1.45 2epyA8 GLU 553 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.88 2epyA8 GLU 553 HG2 -0.03 -0.02 -0.40 -0.04 2.34 1.85 2epyA8 GLU 553 HG3 -0.05 -0.01 -0.13 -0.04 2.34 2.11 2epyA8 SER 554 H -0.02 0.11 0.14 -0.55 8.46 8.14 2epyA8 SER 554 HA -0.01 0.14 0.71 -0.75 4.49 4.57 2epyA8 SER 554 HB2 -0.01 -0.04 0.23 -0.04 3.95 4.09 2epyA8 SER 554 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.96 2epyA8 GLY 555 H -0.02 0.45 -0.07 -0.55 8.43 8.26 2epyA8 GLY 555 HA2 -0.01 0.16 0.73 -0.51 4.01 4.38 2epyA8 GLY 555 HA3 -0.01 0.02 0.12 -0.51 4.01 3.62 2epyA8 PRO 556 HA -0.01 0.10 0.43 -0.51 4.44 4.45 2epyA8 PRO 556 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.24 2epyA8 PRO 556 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2epyA8 PRO 556 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.07 2epyA8 PRO 556 HG3 -0.01 0.05 0.07 -0.04 2.03 2.11 2epyA8 PRO 556 HD2 -0.01 0.12 0.21 -0.04 3.68 3.96 2epyA8 PRO 556 HD3 -0.01 0.17 0.13 -0.04 3.65 3.91 2epyA8 SER 557 H -0.01 0.11 -0.15 -0.55 8.46 7.86 2epyA8 SER 557 HA -0.00 0.10 0.65 -0.75 4.49 4.48 2epyA8 SER 557 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.91 2epyA8 SER 557 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.01 2epyA8 SER 558 H -0.01 0.24 0.10 -0.55 8.46 8.25 2epyA8 SER 558 HA -0.01 0.08 0.27 -0.75 4.49 4.07 2epyA8 SER 558 HB2 -0.01 0.07 0.12 -0.04 3.95 4.09 2epyA8 SER 558 HB3 -0.00 -0.04 -0.00 -0.04 3.93 3.84 2epyA8 GLY 559 H -0.01 0.13 0.06 -0.55 8.43 8.06 2epyA8 GLY 559 HA2 0.00 0.01 0.15 -0.51 4.01 3.67 2epyA8 GLY 559 HA3 0.00 0.26 0.72 -0.51 4.01 4.49