============================================================================= 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 -5.456 -3.863 3.284 -99.200 -91.000 PHE 20 1.000 -4.153 -4.781 -5.334 -99.200 -91.000 PHE 22 1.000 -2.325 -11.973 2.173 -99.200 -91.000 HIS 29 0.900 -2.694 -1.324 -8.212 -99.200 -91.000 HIS 33 0.900 -2.731 4.049 -9.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA12 GLY 518 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.61 2epyA12 GLY 518 HA3 -0.00 0.00 0.18 -0.51 4.01 3.68 2epyA12 SER 519 H -0.00 0.16 0.06 -0.55 8.46 8.14 2epyA12 SER 519 HA -0.00 -0.03 0.27 -0.75 4.49 3.98 2epyA12 SER 519 HB2 -0.00 -0.06 -0.16 -0.04 3.95 3.69 2epyA12 SER 519 HB3 -0.00 0.25 0.24 -0.04 3.93 4.38 2epyA12 SER 520 H -0.00 0.19 -0.18 -0.55 8.46 7.92 2epyA12 SER 520 HA -0.00 0.05 0.70 -0.75 4.49 4.49 2epyA12 SER 520 HB2 -0.00 0.04 -0.14 -0.04 3.95 3.81 2epyA12 SER 520 HB3 -0.00 -0.03 -0.06 -0.04 3.93 3.79 2epyA12 GLY 521 H -0.00 0.11 0.03 -0.55 8.43 8.02 2epyA12 GLY 521 HA2 -0.00 0.00 0.31 -0.51 4.01 3.80 2epyA12 GLY 521 HA3 -0.00 0.22 0.80 -0.51 4.01 4.51 2epyA12 SER 522 H -0.00 0.11 0.07 -0.55 8.46 8.10 2epyA12 SER 522 HA -0.00 0.16 0.90 -0.75 4.49 4.80 2epyA12 SER 522 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.80 2epyA12 SER 522 HB3 -0.00 0.02 0.08 -0.04 3.93 4.00 2epyA12 SER 523 H -0.00 0.14 0.10 -0.55 8.46 8.15 2epyA12 SER 523 HA -0.01 -0.01 0.30 -0.75 4.49 4.02 2epyA12 SER 523 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 2epyA12 SER 523 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.90 2epyA12 GLY 524 H -0.01 0.10 0.17 -0.55 8.43 8.15 2epyA12 GLY 524 HA2 0.00 0.18 0.99 -0.51 4.01 4.66 2epyA12 GLY 524 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 2epyA12 GLU 525 H 0.00 0.11 0.12 -0.55 8.60 8.28 2epyA12 GLU 525 HA -0.00 0.05 0.31 -0.75 4.29 3.89 2epyA12 GLU 525 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 2epyA12 GLU 525 HB3 -0.01 0.06 -0.07 -0.04 1.99 1.94 2epyA12 GLU 525 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.34 2epyA12 GLU 525 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2epyA12 LYS 526 H -0.00 0.15 0.10 -0.55 8.42 8.11 2epyA12 LYS 526 HA 0.01 0.09 0.71 -0.75 4.32 4.38 2epyA12 LYS 526 HB2 0.02 -0.06 -0.14 -0.04 1.87 1.64 2epyA12 LYS 526 HB3 -0.00 0.08 -0.01 -0.04 1.79 1.82 2epyA12 LYS 526 HG2 -0.01 -0.03 0.13 -0.04 1.46 1.51 2epyA12 LYS 526 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2epyA12 LYS 526 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 2epyA12 LYS 526 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 2epyA12 LYS 526 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 2epyA12 LYS 526 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 2epyA12 LEU 527 H 0.05 0.14 0.02 -0.55 8.37 8.04 2epyA12 LEU 527 HA -0.03 0.12 0.47 -0.75 4.35 4.16 2epyA12 LEU 527 HB2 0.20 0.05 0.02 -0.04 1.64 1.86 2epyA12 LEU 527 HB3 0.07 0.02 0.06 -0.04 1.64 1.76 2epyA12 LEU 527 HG 0.07 -0.07 0.10 -0.04 1.64 1.69 2epyA12 LEU 527 HD13 0.05 -0.04 0.12 -0.04 0.93 1.01 2epyA12 LEU 527 HD23 0.01 0.00 -0.19 -0.04 0.89 0.68 2epyA12 HIS 528 H 0.18 -0.01 -0.25 -0.55 8.41 7.79 2epyA12 HIS 528 HA 0.06 0.23 0.80 -0.75 4.63 4.96 2epyA12 HIS 528 HB2 0.15 0.32 0.03 -0.04 3.26 3.72 2epyA12 HIS 528 HB3 0.12 -0.04 0.00 -0.04 3.20 3.24 2epyA12 HIS 528 HD2 0.04 0.00 0.00 -0.04 6.97 6.97 2epyA12 HIS 528 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65 2epyA12 GLU 529 H 0.06 0.25 -0.04 -0.55 8.60 8.32 2epyA12 GLU 529 HA 0.12 0.25 0.96 -0.75 4.29 4.87 2epyA12 GLU 529 HB2 0.03 -0.06 -0.04 -0.04 2.09 1.98 2epyA12 GLU 529 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.97 2epyA12 GLU 529 HG2 0.06 0.03 -0.16 -0.04 2.34 2.22 2epyA12 GLU 529 HG3 0.03 0.11 -0.08 -0.04 2.34 2.36 2epyA12 CYS 530 H 0.17 0.56 0.16 -0.55 8.50 8.84 2epyA12 CYS 530 HA 0.18 0.12 0.52 -0.75 4.58 4.64 2epyA12 CYS 530 HB2 0.40 0.11 0.10 -0.04 2.97 3.54 2epyA12 CYS 530 HB3 0.24 -0.46 0.29 -0.04 2.97 3.01 2epyA12 ASN 531 H 0.07 0.21 0.15 -0.55 8.53 8.41 2epyA12 ASN 531 HA 0.02 0.19 0.56 -0.75 4.76 4.78 2epyA12 ASN 531 HB2 0.03 0.05 0.09 -0.04 2.88 3.00 2epyA12 ASN 531 HB3 0.01 -0.00 0.14 -0.04 2.79 2.90 2epyA12 ASN 531 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 2epyA12 ASN 531 HD22 -0.01 0.00 0.24 -0.04 7.74 7.93 2epyA12 ASN 532 H 0.00 -0.12 -0.78 -0.55 8.53 7.09 2epyA12 ASN 532 HA -0.14 0.28 0.86 -0.75 4.76 5.01 2epyA12 ASN 532 HB2 -0.39 -0.17 -0.01 -0.04 2.88 2.28 2epyA12 ASN 532 HB3 -1.15 0.08 -0.08 -0.04 2.79 1.60 2epyA12 ASN 532 HD21 -0.24 0.03 0.02 -0.04 7.03 6.80 2epyA12 ASN 532 HD22 -0.09 0.02 -0.02 -0.04 7.74 7.61 2epyA12 CYS 533 H 0.03 -0.20 0.07 -0.55 8.50 7.85 2epyA12 CYS 533 HA 0.03 0.31 0.93 -0.75 4.58 5.09 2epyA12 CYS 533 HB2 0.17 0.08 -0.02 -0.04 2.97 3.16 2epyA12 CYS 533 HB3 0.32 0.07 -0.04 -0.04 2.97 3.28 2epyA12 GLY 534 H 0.12 -0.25 0.23 -0.55 8.43 7.99 2epyA12 GLY 534 HA2 0.04 0.15 0.34 -0.51 4.01 4.03 2epyA12 GLY 534 HA3 0.03 0.26 0.96 -0.51 4.01 4.75 2epyA12 LYS 535 H 0.12 -0.21 0.27 -0.55 8.42 8.04 2epyA12 LYS 535 HA -0.10 0.27 0.73 -0.75 4.32 4.46 2epyA12 LYS 535 HB2 0.03 -0.11 0.14 -0.04 1.87 1.89 2epyA12 LYS 535 HB3 -0.44 0.02 0.11 -0.04 1.79 1.44 2epyA12 LYS 535 HG2 -0.15 0.09 0.03 -0.04 1.46 1.39 2epyA12 LYS 535 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.36 2epyA12 LYS 535 HD2 -0.58 -0.02 -0.00 -0.04 1.69 1.04 2epyA12 LYS 535 HD3 -0.42 0.02 0.03 -0.04 1.68 1.27 2epyA12 LYS 535 HE2 -0.08 0.02 -0.00 -0.04 2.99 2.90 2epyA12 LYS 535 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2epyA12 ALA 536 H -0.49 0.25 0.19 -0.55 8.40 7.81 2epyA12 ALA 536 HA 0.05 0.29 0.82 -0.75 4.34 4.74 2epyA12 ALA 536 HB3 -0.06 0.01 -0.09 -0.04 1.41 1.23 2epyA12 PHE 537 H 0.29 0.74 0.19 -0.55 8.34 9.00 2epyA12 PHE 537 HA 0.05 0.16 0.97 -0.75 4.62 5.04 2epyA12 PHE 537 HB2 0.06 0.09 0.25 -0.04 3.15 3.51 2epyA12 PHE 537 HB3 0.05 -0.09 0.09 -0.04 3.06 3.07 2epyA12 PHE 537 HD2 0.02 0.07 -0.10 -0.04 7.28 7.23 2epyA12 PHE 537 HE2 -0.14 -0.02 -0.08 -0.04 7.38 7.10 2epyA12 PHE 537 HZ -0.97 0.03 -0.03 -0.04 7.32 6.30 2epyA12 SER 538 H 0.12 0.25 0.08 -0.55 8.46 8.37 2epyA12 SER 538 HA 0.15 -0.04 0.36 -0.75 4.49 4.20 2epyA12 SER 538 HB2 0.28 -0.02 0.08 -0.04 3.95 4.25 2epyA12 SER 538 HB3 0.19 0.05 0.06 -0.04 3.93 4.18 2epyA12 PHE 539 H 0.39 -0.06 -0.67 -0.55 8.34 7.45 2epyA12 PHE 539 HA 0.01 0.18 0.83 -0.75 4.62 4.89 2epyA12 PHE 539 HB2 0.04 -0.00 0.05 -0.04 3.15 3.19 2epyA12 PHE 539 HB3 -0.03 -0.17 -0.03 -0.04 3.06 2.79 2epyA12 PHE 539 HD2 0.01 -0.10 -0.10 -0.04 7.28 7.06 2epyA12 PHE 539 HE2 0.01 0.03 -0.02 -0.04 7.38 7.37 2epyA12 PHE 539 HZ 0.01 0.04 -0.01 -0.04 7.32 7.33 2epyA12 LYS 540 H -0.22 0.18 0.17 -0.55 8.42 7.99 2epyA12 LYS 540 HA -1.21 0.16 0.45 -0.75 4.32 2.97 2epyA12 LYS 540 HB2 -0.52 0.10 0.12 -0.04 1.87 1.53 2epyA12 LYS 540 HB3 -0.20 -0.08 0.19 -0.04 1.79 1.66 2epyA12 LYS 540 HG2 -0.15 -0.03 -0.26 -0.04 1.46 0.98 2epyA12 LYS 540 HG3 -0.15 0.05 0.01 -0.04 1.46 1.33 2epyA12 LYS 540 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 2epyA12 LYS 540 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2epyA12 LYS 540 HE2 0.15 0.03 -0.00 -0.04 2.99 3.13 2epyA12 LYS 540 HE3 0.05 0.03 -0.00 -0.04 2.99 3.02 2epyA12 SER 541 H -0.04 0.12 0.04 -0.55 8.46 8.03 2epyA12 SER 541 HA -0.05 0.10 0.33 -0.75 4.49 4.12 2epyA12 SER 541 HB2 0.00 0.09 -0.01 -0.04 3.95 3.99 2epyA12 SER 541 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 2epyA12 GLN 542 H 0.05 0.02 -0.40 -0.55 8.47 7.60 2epyA12 GLN 542 HA -0.06 0.08 0.31 -0.75 4.36 3.93 2epyA12 GLN 542 HB2 0.16 0.12 0.04 -0.04 2.15 2.42 2epyA12 GLN 542 HB3 0.15 0.04 -0.02 -0.04 2.02 2.15 2epyA12 GLN 542 HG2 -0.01 0.05 0.01 -0.04 2.40 2.42 2epyA12 GLN 542 HG3 0.06 -0.08 -0.00 -0.04 2.39 2.33 2epyA12 GLN 542 HE21 0.08 0.03 0.00 -0.04 6.97 7.03 2epyA12 GLN 542 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 2epyA12 LEU 543 H -0.15 0.42 -0.17 -0.55 8.37 7.93 2epyA12 LEU 543 HA -1.51 -0.04 0.36 -0.75 4.35 2.41 2epyA12 LEU 543 HB2 0.12 0.04 0.12 -0.04 1.64 1.88 2epyA12 LEU 543 HB3 -0.09 0.23 0.20 -0.04 1.64 1.94 2epyA12 LEU 543 HG 0.01 0.00 -0.36 -0.04 1.64 1.25 2epyA12 LEU 543 HD13 0.21 -0.04 -0.17 -0.04 0.93 0.89 2epyA12 LEU 543 HD23 0.23 -0.00 -0.24 -0.04 0.89 0.84 2epyA12 ILE 544 H -0.14 0.49 -0.16 -0.55 8.25 7.88 2epyA12 ILE 544 HA -0.05 -0.03 0.38 -0.75 4.18 3.72 2epyA12 ILE 544 HB -0.06 0.14 0.11 -0.04 1.89 2.04 2epyA12 ILE 544 HG12 -0.02 -0.02 0.00 -0.04 1.49 1.41 2epyA12 ILE 544 HG13 -0.07 0.15 0.02 -0.04 1.21 1.26 2epyA12 ILE 544 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2epyA12 ILE 544 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 2epyA12 ILE 545 H -0.14 0.52 -0.23 -0.55 8.25 7.85 2epyA12 ILE 545 HA -0.07 0.04 0.44 -0.75 4.18 3.84 2epyA12 ILE 545 HB -0.09 0.14 0.15 -0.04 1.89 2.05 2epyA12 ILE 545 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.39 2epyA12 ILE 545 HG13 -0.06 0.16 -0.02 -0.04 1.21 1.25 2epyA12 ILE 545 HG23 -0.03 -0.02 0.00 -0.04 0.93 0.84 2epyA12 ILE 545 HD13 -0.03 -0.05 -0.10 -0.04 0.88 0.66 2epyA12 HIS 546 H -0.22 0.43 -0.18 -0.55 8.41 7.89 2epyA12 HIS 546 HA -0.10 0.11 0.55 -0.75 4.63 4.44 2epyA12 HIS 546 HB2 -0.15 -0.01 0.06 -0.04 3.26 3.12 2epyA12 HIS 546 HB3 -0.81 0.10 0.21 -0.04 3.20 2.66 2epyA12 HIS 546 HD2 0.12 -0.01 -0.04 -0.04 6.97 7.00 2epyA12 HIS 546 HE1 0.10 0.05 -0.05 -0.04 7.75 7.80 2epyA12 GLN 547 H -0.10 0.70 0.08 -0.55 8.47 8.60 2epyA12 GLN 547 HA -0.12 -0.05 0.36 -0.75 4.36 3.79 2epyA12 GLN 547 HB2 -0.02 0.19 0.11 -0.04 2.15 2.39 2epyA12 GLN 547 HB3 0.04 -0.06 0.07 -0.04 2.02 2.03 2epyA12 GLN 547 HG2 0.17 -0.10 0.05 -0.04 2.40 2.47 2epyA12 GLN 547 HG3 0.15 0.06 0.05 -0.04 2.39 2.61 2epyA12 GLN 547 HE21 0.13 -0.11 -0.07 -0.04 6.97 6.88 2epyA12 GLN 547 HE22 0.08 0.05 -0.07 -0.04 7.69 7.70 2epyA12 ARG 548 H -0.15 0.20 -1.18 -0.55 8.46 6.79 2epyA12 ARG 548 HA -0.07 -0.06 0.29 -0.75 4.34 3.75 2epyA12 ARG 548 HB2 -0.09 0.18 0.03 -0.04 1.90 1.98 2epyA12 ARG 548 HB3 -0.06 0.08 0.03 -0.04 1.80 1.80 2epyA12 ARG 548 HG2 -0.05 -0.11 0.03 -0.04 1.67 1.50 2epyA12 ARG 548 HG3 -0.07 0.10 0.11 -0.04 1.67 1.76 2epyA12 ARG 548 HD2 -0.05 0.08 0.12 -0.04 3.22 3.32 2epyA12 ARG 548 HD3 -0.04 -0.00 0.04 -0.04 3.22 3.18 2epyA12 ILE 549 H -0.34 0.61 -0.41 -0.55 8.25 7.56 2epyA12 ILE 549 HA -0.14 0.16 0.46 -0.75 4.18 3.90 2epyA12 ILE 549 HB -0.21 -0.03 0.05 -0.04 1.89 1.66 2epyA12 ILE 549 HG12 -0.97 0.17 0.00 -0.04 1.49 0.65 2epyA12 ILE 549 HG13 -1.07 0.01 -0.37 -0.04 1.21 -0.27 2epyA12 ILE 549 HG23 -0.17 0.05 0.03 -0.04 0.93 0.81 2epyA12 ILE 549 HD13 -0.27 -0.04 -0.06 -0.04 0.88 0.47 2epyA12 HIS 550 H -0.26 0.43 -0.21 -0.55 8.41 7.83 2epyA12 HIS 550 HA -0.04 0.15 0.66 -0.75 4.63 4.65 2epyA12 HIS 550 HB2 -0.06 -0.00 0.22 -0.04 3.26 3.38 2epyA12 HIS 550 HB3 -0.02 0.01 -0.00 -0.04 3.20 3.14 2epyA12 HIS 550 HD2 -0.09 -0.06 0.03 -0.04 6.97 6.81 2epyA12 HIS 550 HE1 0.06 0.04 -0.13 -0.04 7.75 7.68 2epyA12 THR 551 H 0.06 0.32 0.11 -0.55 8.28 8.22 2epyA12 THR 551 HA 0.03 -0.00 0.33 -0.75 4.39 3.99 2epyA12 THR 551 HB 0.01 -0.03 0.09 -0.04 4.32 4.36 2epyA12 THR 551 HG23 -0.02 -0.02 -0.00 -0.04 1.22 1.13 2epyA12 GLY 552 H -0.02 0.21 -0.71 -0.55 8.43 7.37 2epyA12 GLY 552 HA2 -0.01 0.07 0.22 -0.51 4.01 3.77 2epyA12 GLY 552 HA3 -0.00 0.12 0.86 -0.51 4.01 4.48 2epyA12 GLU 553 H -0.01 -0.02 -0.27 -0.55 8.60 7.76 2epyA12 GLU 553 HA -0.01 -0.08 0.32 -0.75 4.29 3.76 2epyA12 GLU 553 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 2epyA12 GLU 553 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.95 2epyA12 GLU 553 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.25 2epyA12 GLU 553 HG3 -0.03 0.40 -0.22 -0.04 2.34 2.45 2epyA12 SER 554 H -0.01 -0.05 0.16 -0.55 8.46 8.01 2epyA12 SER 554 HA -0.02 0.14 0.41 -0.75 4.49 4.27 2epyA12 SER 554 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 2epyA12 SER 554 HB3 -0.01 -0.05 0.17 -0.04 3.93 3.99 2epyA12 GLY 555 H -0.02 0.18 0.20 -0.55 8.43 8.24 2epyA12 GLY 555 HA2 -0.02 0.05 0.37 -0.51 4.01 3.90 2epyA12 GLY 555 HA3 -0.03 0.15 0.28 -0.51 4.01 3.90 2epyA12 PRO 556 HA -0.01 -0.00 0.48 -0.51 4.44 4.40 2epyA12 PRO 556 HB2 -0.01 0.01 0.14 -0.04 2.28 2.38 2epyA12 PRO 556 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 2epyA12 PRO 556 HG2 -0.01 0.06 0.16 -0.04 2.03 2.19 2epyA12 PRO 556 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 2epyA12 PRO 556 HD2 -0.02 0.19 0.18 -0.04 3.68 3.98 2epyA12 PRO 556 HD3 -0.02 0.12 0.16 -0.04 3.65 3.87 2epyA12 SER 557 H -0.01 0.21 0.25 -0.55 8.46 8.36 2epyA12 SER 557 HA -0.01 0.24 0.84 -0.75 4.49 4.81 2epyA12 SER 557 HB2 -0.01 0.06 -0.14 -0.04 3.95 3.81 2epyA12 SER 557 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 2epyA12 SER 558 H -0.00 0.12 -0.16 -0.55 8.46 7.87 2epyA12 SER 558 HA -0.00 0.01 0.29 -0.75 4.49 4.03 2epyA12 SER 558 HB2 -0.00 -0.01 -0.11 -0.04 3.95 3.78 2epyA12 SER 558 HB3 -0.00 0.12 0.09 -0.04 3.93 4.10 2epyA12 GLY 559 H -0.01 -0.04 -0.40 -0.55 8.43 7.44 2epyA12 GLY 559 HA2 -0.00 0.25 0.47 -0.51 4.01 4.22 2epyA12 GLY 559 HA3 -0.00 0.03 0.12 -0.51 4.01 3.64