============================================================================= 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 -5.389 -3.740 3.402 -99.200 -91.000 PHE 20 1.000 -4.416 -4.648 -5.246 -99.200 -91.000 PHE 22 1.000 -2.405 -11.987 1.744 -99.200 -91.000 HIS 29 0.900 -2.770 -1.300 -8.115 -99.200 -91.000 HIS 33 0.900 -2.731 4.216 -9.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA4 GLY 518 HA2 0.00 -0.01 0.16 -0.51 4.01 3.65 2epyA4 GLY 518 HA3 0.00 -0.09 0.20 -0.51 4.01 3.61 2epyA4 SER 519 H -0.00 0.13 0.01 -0.55 8.46 8.05 2epyA4 SER 519 HA -0.01 0.19 0.92 -0.75 4.49 4.84 2epyA4 SER 519 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 2epyA4 SER 519 HB3 -0.00 -0.01 0.22 -0.04 3.93 4.09 2epyA4 SER 520 H -0.01 0.34 -0.07 -0.55 8.46 8.17 2epyA4 SER 520 HA -0.02 0.00 0.45 -0.75 4.49 4.17 2epyA4 SER 520 HB2 -0.01 0.14 -0.21 -0.04 3.95 3.83 2epyA4 SER 520 HB3 -0.02 -0.00 -0.09 -0.04 3.93 3.78 2epyA4 GLY 521 H -0.03 0.14 -0.01 -0.55 8.43 7.98 2epyA4 GLY 521 HA2 -0.06 0.24 0.89 -0.51 4.01 4.57 2epyA4 GLY 521 HA3 -0.04 -0.01 0.35 -0.51 4.01 3.80 2epyA4 SER 522 H -0.06 0.13 0.10 -0.55 8.46 8.09 2epyA4 SER 522 HA -0.09 -0.02 0.40 -0.75 4.49 4.02 2epyA4 SER 522 HB2 -0.04 0.04 0.09 -0.04 3.95 4.00 2epyA4 SER 522 HB3 -0.04 0.06 -0.13 -0.04 3.93 3.77 2epyA4 SER 523 H -0.05 0.05 0.14 -0.55 8.46 8.06 2epyA4 SER 523 HA -0.02 0.14 0.45 -0.75 4.49 4.31 2epyA4 SER 523 HB2 -0.00 -0.14 0.15 -0.04 3.95 3.92 2epyA4 SER 523 HB3 0.01 0.02 -0.00 -0.04 3.93 3.92 2epyA4 GLY 524 H -0.02 -0.03 -0.16 -0.55 8.43 7.67 2epyA4 GLY 524 HA2 -0.01 0.26 0.66 -0.51 4.01 4.41 2epyA4 GLY 524 HA3 -0.01 -0.05 0.33 -0.51 4.01 3.77 2epyA4 GLU 525 H -0.01 0.13 0.11 -0.55 8.60 8.27 2epyA4 GLU 525 HA -0.02 0.16 0.59 -0.75 4.29 4.27 2epyA4 GLU 525 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.07 2epyA4 GLU 525 HB3 -0.02 0.07 -0.06 -0.04 1.99 1.94 2epyA4 GLU 525 HG2 -0.01 0.06 -0.04 -0.04 2.34 2.31 2epyA4 GLU 525 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.28 2epyA4 LYS 526 H -0.02 0.22 0.07 -0.55 8.42 8.14 2epyA4 LYS 526 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 2epyA4 LYS 526 HB2 -0.02 0.05 0.16 -0.04 1.87 2.01 2epyA4 LYS 526 HB3 -0.01 -0.00 -0.04 -0.04 1.79 1.70 2epyA4 LYS 526 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.28 2epyA4 LYS 526 HG3 -0.02 0.05 0.01 -0.04 1.46 1.45 2epyA4 LYS 526 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2epyA4 LYS 526 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 2epyA4 LYS 526 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 2epyA4 LYS 526 HE3 -0.02 -0.04 0.04 -0.04 2.99 2.93 2epyA4 LEU 527 H 0.02 0.29 0.11 -0.55 8.37 8.24 2epyA4 LEU 527 HA -0.05 0.12 0.48 -0.75 4.35 4.15 2epyA4 LEU 527 HB2 0.12 0.01 0.16 -0.04 1.64 1.89 2epyA4 LEU 527 HB3 0.02 0.01 0.04 -0.04 1.64 1.66 2epyA4 LEU 527 HG -0.00 0.12 0.12 -0.04 1.64 1.84 2epyA4 LEU 527 HD13 -0.10 -0.01 0.08 -0.04 0.93 0.85 2epyA4 LEU 527 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.64 2epyA4 HIS 528 H 0.16 0.26 0.08 -0.55 8.41 8.37 2epyA4 HIS 528 HA 0.06 0.22 0.90 -0.75 4.63 5.05 2epyA4 HIS 528 HB2 0.14 0.05 0.07 -0.04 3.26 3.48 2epyA4 HIS 528 HB3 0.12 0.02 -0.02 -0.04 3.20 3.27 2epyA4 HIS 528 HD2 0.04 0.06 0.02 -0.04 6.97 7.05 2epyA4 HIS 528 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 2epyA4 GLU 529 H 0.07 0.23 0.05 -0.55 8.60 8.41 2epyA4 GLU 529 HA 0.15 0.21 0.99 -0.75 4.29 4.89 2epyA4 GLU 529 HB2 0.03 -0.05 -0.05 -0.04 2.09 1.98 2epyA4 GLU 529 HB3 0.05 -0.00 -0.04 -0.04 1.99 1.95 2epyA4 GLU 529 HG2 0.07 -0.02 -0.08 -0.04 2.34 2.27 2epyA4 GLU 529 HG3 0.03 0.13 -0.07 -0.04 2.34 2.38 2epyA4 CYS 530 H 0.16 0.73 0.24 -0.55 8.50 9.08 2epyA4 CYS 530 HA 0.19 0.18 0.79 -0.75 4.58 4.98 2epyA4 CYS 530 HB2 0.44 0.12 0.08 -0.04 2.97 3.57 2epyA4 CYS 530 HB3 0.27 -0.44 0.33 -0.04 2.97 3.09 2epyA4 ASN 531 H 0.08 0.25 0.13 -0.55 8.53 8.44 2epyA4 ASN 531 HA 0.03 0.18 0.48 -0.75 4.76 4.69 2epyA4 ASN 531 HB2 0.03 -0.01 0.12 -0.04 2.88 2.97 2epyA4 ASN 531 HB3 0.01 0.06 0.19 -0.04 2.79 3.00 2epyA4 ASN 531 HD21 0.03 -0.00 0.02 -0.04 7.03 7.04 2epyA4 ASN 531 HD22 0.02 0.01 -0.02 -0.04 7.74 7.70 2epyA4 ASN 532 H 0.02 -0.16 -0.89 -0.55 8.53 6.95 2epyA4 ASN 532 HA -0.14 0.29 0.91 -0.75 4.76 5.07 2epyA4 ASN 532 HB2 -0.37 -0.16 0.06 -0.04 2.88 2.37 2epyA4 ASN 532 HB3 -1.15 0.09 -0.05 -0.04 2.79 1.64 2epyA4 ASN 532 HD21 0.02 -0.07 -0.00 -0.04 7.03 6.94 2epyA4 ASN 532 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.69 2epyA4 CYS 533 H 0.06 -0.18 0.08 -0.55 8.50 7.91 2epyA4 CYS 533 HA 0.04 0.30 0.91 -0.75 4.58 5.07 2epyA4 CYS 533 HB2 0.18 0.09 -0.01 -0.04 2.97 3.18 2epyA4 CYS 533 HB3 0.34 0.06 -0.01 -0.04 2.97 3.32 2epyA4 GLY 534 H 0.14 -0.25 0.25 -0.55 8.43 8.02 2epyA4 GLY 534 HA2 0.04 0.14 0.34 -0.51 4.01 4.02 2epyA4 GLY 534 HA3 0.03 0.26 0.95 -0.51 4.01 4.74 2epyA4 LYS 535 H 0.13 -0.20 0.28 -0.55 8.42 8.07 2epyA4 LYS 535 HA -0.11 0.25 0.70 -0.75 4.32 4.40 2epyA4 LYS 535 HB2 0.02 -0.12 0.13 -0.04 1.87 1.86 2epyA4 LYS 535 HB3 -0.53 0.07 0.05 -0.04 1.79 1.34 2epyA4 LYS 535 HG2 -0.15 0.09 0.03 -0.04 1.46 1.39 2epyA4 LYS 535 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.37 2epyA4 LYS 535 HD2 -0.28 -0.01 -0.02 -0.04 1.69 1.34 2epyA4 LYS 535 HD3 -0.38 -0.01 -0.00 -0.04 1.68 1.25 2epyA4 LYS 535 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2epyA4 LYS 535 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2epyA4 ALA 536 H -0.49 0.26 0.18 -0.55 8.40 7.80 2epyA4 ALA 536 HA -0.03 0.21 0.96 -0.75 4.34 4.73 2epyA4 ALA 536 HB3 -0.11 -0.01 -0.08 -0.04 1.41 1.17 2epyA4 PHE 537 H 0.17 0.61 0.23 -0.55 8.34 8.80 2epyA4 PHE 537 HA 0.05 0.15 0.82 -0.75 4.62 4.88 2epyA4 PHE 537 HB2 0.09 0.03 0.07 -0.04 3.15 3.30 2epyA4 PHE 537 HB3 0.08 -0.05 0.04 -0.04 3.06 3.09 2epyA4 PHE 537 HD2 0.03 0.07 -0.16 -0.04 7.28 7.18 2epyA4 PHE 537 HE2 -0.14 -0.01 -0.13 -0.04 7.38 7.06 2epyA4 PHE 537 HZ -1.04 0.03 -0.06 -0.04 7.32 6.20 2epyA4 SER 538 H 0.18 0.26 0.12 -0.55 8.46 8.47 2epyA4 SER 538 HA 0.05 0.07 0.66 -0.75 4.49 4.53 2epyA4 SER 538 HB2 0.12 0.02 0.16 -0.04 3.95 4.21 2epyA4 SER 538 HB3 -0.08 0.06 0.26 -0.04 3.93 4.13 2epyA4 PHE 539 H 0.26 0.11 -0.97 -0.55 8.34 7.19 2epyA4 PHE 539 HA 0.02 0.17 0.64 -0.75 4.62 4.70 2epyA4 PHE 539 HB2 0.05 -0.03 -0.05 -0.04 3.15 3.09 2epyA4 PHE 539 HB3 -0.01 -0.15 0.03 -0.04 3.06 2.88 2epyA4 PHE 539 HD2 0.02 -0.12 -0.10 -0.04 7.28 7.04 2epyA4 PHE 539 HE2 0.02 0.01 0.02 -0.04 7.38 7.38 2epyA4 PHE 539 HZ 0.02 0.02 0.03 -0.04 7.32 7.34 2epyA4 LYS 540 H -0.16 0.26 0.04 -0.55 8.42 8.00 2epyA4 LYS 540 HA -1.30 0.09 0.31 -0.75 4.32 2.66 2epyA4 LYS 540 HB2 -0.44 0.07 0.12 -0.04 1.87 1.58 2epyA4 LYS 540 HB3 -0.16 -0.05 0.10 -0.04 1.79 1.64 2epyA4 LYS 540 HG2 -0.13 0.02 -0.15 -0.04 1.46 1.16 2epyA4 LYS 540 HG3 -0.37 -0.00 0.01 -0.04 1.46 1.06 2epyA4 LYS 540 HD2 0.12 0.04 -0.01 -0.04 1.69 1.80 2epyA4 LYS 540 HD3 0.21 0.02 0.02 -0.04 1.68 1.88 2epyA4 LYS 540 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2epyA4 LYS 540 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 2epyA4 SER 541 H -0.02 0.09 -0.25 -0.55 8.46 7.73 2epyA4 SER 541 HA -0.06 0.09 0.33 -0.75 4.49 4.10 2epyA4 SER 541 HB2 0.03 -0.06 0.05 -0.04 3.95 3.93 2epyA4 SER 541 HB3 -0.03 0.07 -0.06 -0.04 3.93 3.86 2epyA4 GLN 542 H 0.03 0.08 -0.20 -0.55 8.47 7.84 2epyA4 GLN 542 HA -0.08 0.05 0.35 -0.75 4.36 3.93 2epyA4 GLN 542 HB2 0.16 0.08 0.17 -0.04 2.15 2.52 2epyA4 GLN 542 HB3 0.10 0.02 -0.01 -0.04 2.02 2.09 2epyA4 GLN 542 HG2 -0.02 0.04 0.04 -0.04 2.40 2.41 2epyA4 GLN 542 HG3 0.06 -0.05 0.05 -0.04 2.39 2.41 2epyA4 GLN 542 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 2epyA4 GLN 542 HE22 0.14 0.04 -0.01 -0.04 7.69 7.81 2epyA4 LEU 543 H -0.17 0.38 -0.14 -0.55 8.37 7.90 2epyA4 LEU 543 HA -1.29 -0.02 0.27 -0.75 4.35 2.55 2epyA4 LEU 543 HB2 0.08 -0.00 -0.02 -0.04 1.64 1.66 2epyA4 LEU 543 HB3 -0.10 0.20 0.07 -0.04 1.64 1.77 2epyA4 LEU 543 HG 0.02 0.01 -0.33 -0.04 1.64 1.30 2epyA4 LEU 543 HD13 0.22 -0.03 -0.25 -0.04 0.93 0.83 2epyA4 LEU 543 HD23 0.23 -0.01 -0.20 -0.04 0.89 0.87 2epyA4 ILE 544 H -0.15 0.48 -0.30 -0.55 8.25 7.73 2epyA4 ILE 544 HA -0.06 -0.02 0.40 -0.75 4.18 3.74 2epyA4 ILE 544 HB -0.07 0.17 0.14 -0.04 1.89 2.09 2epyA4 ILE 544 HG12 -0.03 -0.04 -0.00 -0.04 1.49 1.37 2epyA4 ILE 544 HG13 -0.09 0.25 0.06 -0.04 1.21 1.38 2epyA4 ILE 544 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.81 2epyA4 ILE 544 HD13 -0.04 -0.04 -0.09 -0.04 0.88 0.67 2epyA4 ILE 545 H -0.13 0.54 -0.05 -0.55 8.25 8.06 2epyA4 ILE 545 HA -0.07 0.03 0.43 -0.75 4.18 3.82 2epyA4 ILE 545 HB -0.09 0.09 0.16 -0.04 1.89 2.01 2epyA4 ILE 545 HG12 -0.05 -0.02 0.00 -0.04 1.49 1.38 2epyA4 ILE 545 HG13 -0.07 0.14 0.01 -0.04 1.21 1.26 2epyA4 ILE 545 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2epyA4 ILE 545 HD13 -0.05 -0.04 -0.09 -0.04 0.88 0.66 2epyA4 HIS 546 H -0.19 0.52 -0.18 -0.55 8.41 8.01 2epyA4 HIS 546 HA -0.09 0.10 0.48 -0.75 4.63 4.37 2epyA4 HIS 546 HB2 -0.16 -0.01 0.03 -0.04 3.26 3.09 2epyA4 HIS 546 HB3 -0.74 0.07 0.13 -0.04 3.20 2.62 2epyA4 HIS 546 HD2 0.12 -0.00 -0.05 -0.04 6.97 7.00 2epyA4 HIS 546 HE1 0.09 0.06 -0.05 -0.04 7.75 7.81 2epyA4 GLN 547 H -0.11 0.70 0.05 -0.55 8.47 8.57 2epyA4 GLN 547 HA -0.18 -0.06 0.37 -0.75 4.36 3.73 2epyA4 GLN 547 HB2 -0.03 0.20 0.12 -0.04 2.15 2.40 2epyA4 GLN 547 HB3 0.03 -0.06 0.07 -0.04 2.02 2.02 2epyA4 GLN 547 HG2 0.18 -0.12 0.07 -0.04 2.40 2.48 2epyA4 GLN 547 HG3 0.14 0.08 0.09 -0.04 2.39 2.66 2epyA4 GLN 547 HE21 0.12 -0.19 0.04 -0.04 6.97 6.89 2epyA4 GLN 547 HE22 0.07 0.05 -0.01 -0.04 7.69 7.76 2epyA4 ARG 548 H -0.15 0.22 -1.21 -0.55 8.46 6.78 2epyA4 ARG 548 HA -0.07 -0.06 0.26 -0.75 4.34 3.71 2epyA4 ARG 548 HB2 -0.09 0.21 0.04 -0.04 1.90 2.02 2epyA4 ARG 548 HB3 -0.06 -0.08 0.05 -0.04 1.80 1.66 2epyA4 ARG 548 HG2 -0.05 -0.11 0.02 -0.04 1.67 1.49 2epyA4 ARG 548 HG3 -0.08 0.14 0.12 -0.04 1.67 1.81 2epyA4 ARG 548 HD2 -0.05 0.10 0.18 -0.04 3.22 3.41 2epyA4 ARG 548 HD3 -0.04 -0.06 0.04 -0.04 3.22 3.12 2epyA4 ILE 549 H -0.33 0.54 -0.51 -0.55 8.25 7.41 2epyA4 ILE 549 HA -0.14 0.20 0.53 -0.75 4.18 4.01 2epyA4 ILE 549 HB -0.21 -0.01 0.06 -0.04 1.89 1.69 2epyA4 ILE 549 HG12 -0.92 0.18 0.02 -0.04 1.49 0.73 2epyA4 ILE 549 HG13 -1.09 0.01 -0.26 -0.04 1.21 -0.17 2epyA4 ILE 549 HG23 -0.16 0.05 0.05 -0.04 0.93 0.83 2epyA4 ILE 549 HD13 -0.30 -0.03 -0.05 -0.04 0.88 0.45 2epyA4 HIS 550 H -0.29 0.35 -0.09 -0.55 8.41 7.83 2epyA4 HIS 550 HA -0.04 0.14 0.59 -0.75 4.63 4.56 2epyA4 HIS 550 HB2 -0.06 -0.00 0.21 -0.04 3.26 3.37 2epyA4 HIS 550 HB3 -0.02 0.01 0.00 -0.04 3.20 3.15 2epyA4 HIS 550 HD2 -0.09 -0.05 0.07 -0.04 6.97 6.85 2epyA4 HIS 550 HE1 0.05 0.05 -0.10 -0.04 7.75 7.70 2epyA4 THR 551 H 0.05 0.32 0.06 -0.55 8.28 8.17 2epyA4 THR 551 HA 0.02 -0.00 0.31 -0.75 4.39 3.97 2epyA4 THR 551 HB 0.01 -0.03 0.06 -0.04 4.32 4.31 2epyA4 THR 551 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.98 2epyA4 GLY 552 H -0.02 0.18 -0.92 -0.55 8.43 7.12 2epyA4 GLY 552 HA2 -0.01 0.10 0.20 -0.51 4.01 3.80 2epyA4 GLY 552 HA3 -0.01 0.02 0.75 -0.51 4.01 4.26 2epyA4 GLU 553 H -0.02 0.10 0.01 -0.55 8.60 8.14 2epyA4 GLU 553 HA -0.02 -0.06 0.29 -0.75 4.29 3.75 2epyA4 GLU 553 HB2 -0.04 0.49 -0.25 -0.04 2.09 2.25 2epyA4 GLU 553 HB3 -0.03 -0.08 0.26 -0.04 1.99 2.10 2epyA4 GLU 553 HG2 -0.03 -0.04 -0.04 -0.04 2.34 2.18 2epyA4 GLU 553 HG3 -0.04 -0.03 0.00 -0.04 2.34 2.23 2epyA4 SER 554 H -0.01 0.10 -0.07 -0.55 8.46 7.93 2epyA4 SER 554 HA -0.01 0.14 0.86 -0.75 4.49 4.72 2epyA4 SER 554 HB2 -0.01 0.14 -0.26 -0.04 3.95 3.77 2epyA4 SER 554 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 2epyA4 GLY 555 H -0.01 0.23 0.11 -0.55 8.43 8.21 2epyA4 GLY 555 HA2 -0.01 0.19 0.65 -0.51 4.01 4.33 2epyA4 GLY 555 HA3 -0.01 0.00 0.33 -0.51 4.01 3.82 2epyA4 PRO 556 HA -0.00 0.12 0.42 -0.51 4.44 4.47 2epyA4 PRO 556 HB2 -0.00 0.02 0.09 -0.04 2.28 2.35 2epyA4 PRO 556 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2epyA4 PRO 556 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.99 2epyA4 PRO 556 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2epyA4 PRO 556 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 2epyA4 PRO 556 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 2epyA4 SER 557 H -0.01 -0.11 -0.84 -0.55 8.46 6.96 2epyA4 SER 557 HA -0.01 0.10 0.46 -0.75 4.49 4.29 2epyA4 SER 557 HB2 -0.01 -0.00 0.01 -0.04 3.95 3.91 2epyA4 SER 557 HB3 -0.01 -0.02 -0.02 -0.04 3.93 3.84 2epyA4 SER 558 H -0.01 0.14 0.09 -0.55 8.46 8.13 2epyA4 SER 558 HA -0.00 0.20 0.94 -0.75 4.49 4.86 2epyA4 SER 558 HB2 -0.00 0.04 0.02 -0.04 3.95 3.96 2epyA4 SER 558 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.89 2epyA4 GLY 559 H -0.01 0.21 -0.00 -0.55 8.43 8.08 2epyA4 GLY 559 HA2 -0.01 0.23 0.72 -0.51 4.01 4.44 2epyA4 GLY 559 HA3 -0.01 0.07 0.12 -0.51 4.01 3.69