============================================================================= 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 -5.534 -3.895 3.351 -99.200 -91.000 PHE 20 1.000 -4.220 -4.729 -5.301 -99.200 -91.000 PHE 22 1.000 -2.061 -11.941 2.142 -99.200 -91.000 HIS 29 0.900 -2.717 -1.306 -8.250 -99.200 -91.000 HIS 33 0.900 -2.707 4.192 -9.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA11 GLY 518 HA2 0.00 -0.09 0.21 -0.51 4.01 3.62 2epyA11 GLY 518 HA3 0.00 -0.00 0.17 -0.51 4.01 3.67 2epyA11 SER 519 H 0.00 0.05 0.08 -0.55 8.46 8.04 2epyA11 SER 519 HA -0.00 -0.03 0.37 -0.75 4.49 4.08 2epyA11 SER 519 HB2 -0.00 -0.10 0.11 -0.04 3.95 3.92 2epyA11 SER 519 HB3 -0.00 0.03 0.15 -0.04 3.93 4.07 2epyA11 SER 520 H -0.00 0.01 0.22 -0.55 8.46 8.14 2epyA11 SER 520 HA -0.00 0.25 0.77 -0.75 4.49 4.75 2epyA11 SER 520 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2epyA11 SER 520 HB3 -0.00 0.07 0.08 -0.04 3.93 4.03 2epyA11 GLY 521 H -0.00 -0.10 0.09 -0.55 8.43 7.87 2epyA11 GLY 521 HA2 -0.00 -0.01 0.24 -0.51 4.01 3.74 2epyA11 GLY 521 HA3 -0.00 0.27 0.94 -0.51 4.01 4.71 2epyA11 SER 522 H -0.00 0.09 0.17 -0.55 8.46 8.18 2epyA11 SER 522 HA -0.01 0.12 0.61 -0.75 4.49 4.46 2epyA11 SER 522 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.95 2epyA11 SER 522 HB3 -0.01 0.09 -0.31 -0.04 3.93 3.66 2epyA11 SER 523 H -0.01 0.18 0.07 -0.55 8.46 8.16 2epyA11 SER 523 HA -0.01 0.07 0.72 -0.75 4.49 4.52 2epyA11 SER 523 HB2 -0.01 0.01 0.18 -0.04 3.95 4.09 2epyA11 SER 523 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 2epyA11 GLY 524 H -0.01 0.19 0.19 -0.55 8.43 8.25 2epyA11 GLY 524 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 2epyA11 GLY 524 HA3 -0.01 0.07 0.45 -0.51 4.01 4.00 2epyA11 GLU 525 H -0.01 0.17 0.04 -0.55 8.60 8.24 2epyA11 GLU 525 HA -0.01 0.09 0.40 -0.75 4.29 4.02 2epyA11 GLU 525 HB2 -0.00 -0.05 -0.04 -0.04 2.09 1.96 2epyA11 GLU 525 HB3 -0.00 0.22 -0.04 -0.04 1.99 2.13 2epyA11 GLU 525 HG2 -0.00 -0.05 0.10 -0.04 2.34 2.34 2epyA11 GLU 525 HG3 0.01 0.02 -0.05 -0.04 2.34 2.27 2epyA11 LYS 526 H -0.01 0.26 -0.05 -0.55 8.42 8.07 2epyA11 LYS 526 HA 0.01 0.12 0.83 -0.75 4.32 4.52 2epyA11 LYS 526 HB2 0.01 0.00 -0.03 -0.04 1.87 1.81 2epyA11 LYS 526 HB3 -0.01 0.04 -0.10 -0.04 1.79 1.68 2epyA11 LYS 526 HG2 -0.01 0.03 0.10 -0.04 1.46 1.53 2epyA11 LYS 526 HG3 -0.01 0.05 0.00 -0.04 1.46 1.46 2epyA11 LYS 526 HD2 -0.01 -0.18 -0.10 -0.04 1.69 1.36 2epyA11 LYS 526 HD3 -0.01 0.06 -0.04 -0.04 1.68 1.65 2epyA11 LYS 526 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 2epyA11 LYS 526 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 2epyA11 LEU 527 H 0.03 0.15 -0.22 -0.55 8.37 7.79 2epyA11 LEU 527 HA -0.05 0.12 0.43 -0.75 4.35 4.10 2epyA11 LEU 527 HB2 0.16 0.10 0.00 -0.04 1.64 1.87 2epyA11 LEU 527 HB3 0.03 0.03 0.07 -0.04 1.64 1.72 2epyA11 LEU 527 HG 0.03 -0.10 -0.01 -0.04 1.64 1.51 2epyA11 LEU 527 HD13 -0.03 0.00 0.10 -0.04 0.93 0.96 2epyA11 LEU 527 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 2epyA11 HIS 528 H 0.17 -0.02 -0.30 -0.55 8.41 7.70 2epyA11 HIS 528 HA 0.06 0.22 0.82 -0.75 4.63 4.98 2epyA11 HIS 528 HB2 0.15 0.31 0.03 -0.04 3.26 3.71 2epyA11 HIS 528 HB3 0.11 -0.03 -0.00 -0.04 3.20 3.24 2epyA11 HIS 528 HD2 0.04 0.02 0.01 -0.04 6.97 6.99 2epyA11 HIS 528 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2epyA11 GLU 529 H 0.07 0.24 0.01 -0.55 8.60 8.36 2epyA11 GLU 529 HA 0.15 0.26 0.98 -0.75 4.29 4.92 2epyA11 GLU 529 HB2 0.04 -0.02 -0.03 -0.04 2.09 2.04 2epyA11 GLU 529 HB3 0.05 -0.01 -0.05 -0.04 1.99 1.94 2epyA11 GLU 529 HG2 0.07 -0.07 0.04 -0.04 2.34 2.34 2epyA11 GLU 529 HG3 0.03 0.00 -0.08 -0.04 2.34 2.25 2epyA11 CYS 530 H 0.17 0.66 0.25 -0.55 8.50 9.03 2epyA11 CYS 530 HA 0.17 0.18 0.72 -0.75 4.58 4.90 2epyA11 CYS 530 HB2 0.42 0.11 0.07 -0.04 2.97 3.53 2epyA11 CYS 530 HB3 0.27 -0.46 0.33 -0.04 2.97 3.07 2epyA11 ASN 531 H 0.07 0.25 0.12 -0.55 8.53 8.42 2epyA11 ASN 531 HA 0.02 0.17 0.48 -0.75 4.76 4.68 2epyA11 ASN 531 HB2 0.03 0.03 0.08 -0.04 2.88 2.98 2epyA11 ASN 531 HB3 0.01 0.01 0.14 -0.04 2.79 2.91 2epyA11 ASN 531 HD21 0.00 -0.01 0.06 -0.04 7.03 7.04 2epyA11 ASN 531 HD22 -0.00 0.01 0.04 -0.04 7.74 7.75 2epyA11 ASN 532 H 0.01 -0.04 -0.93 -0.55 8.53 7.03 2epyA11 ASN 532 HA -0.14 0.28 0.86 -0.75 4.76 5.01 2epyA11 ASN 532 HB2 -0.26 -0.04 -0.16 -0.04 2.88 2.39 2epyA11 ASN 532 HB3 -0.89 -0.09 0.01 -0.04 2.79 1.78 2epyA11 ASN 532 HD21 -0.16 -0.03 -0.05 -0.04 7.03 6.74 2epyA11 ASN 532 HD22 -0.15 0.05 -0.03 -0.04 7.74 7.58 2epyA11 CYS 533 H 0.06 -0.16 0.09 -0.55 8.50 7.94 2epyA11 CYS 533 HA 0.04 0.30 0.92 -0.75 4.58 5.09 2epyA11 CYS 533 HB2 0.18 0.08 -0.01 -0.04 2.97 3.17 2epyA11 CYS 533 HB3 0.34 0.05 -0.02 -0.04 2.97 3.31 2epyA11 GLY 534 H 0.14 -0.23 0.26 -0.55 8.43 8.05 2epyA11 GLY 534 HA2 0.05 0.13 0.35 -0.51 4.01 4.04 2epyA11 GLY 534 HA3 0.04 0.26 0.98 -0.51 4.01 4.78 2epyA11 LYS 535 H 0.15 -0.17 0.30 -0.55 8.42 8.15 2epyA11 LYS 535 HA -0.07 0.29 0.85 -0.75 4.32 4.63 2epyA11 LYS 535 HB2 0.10 -0.10 0.13 -0.04 1.87 1.96 2epyA11 LYS 535 HB3 -0.35 0.04 0.12 -0.04 1.79 1.56 2epyA11 LYS 535 HG2 -0.13 0.09 0.04 -0.04 1.46 1.42 2epyA11 LYS 535 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.34 2epyA11 LYS 535 HD2 -0.42 -0.02 -0.01 -0.04 1.69 1.21 2epyA11 LYS 535 HD3 -0.43 0.01 0.03 -0.04 1.68 1.25 2epyA11 LYS 535 HE2 -0.11 0.02 0.01 -0.04 2.99 2.87 2epyA11 LYS 535 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2epyA11 ALA 536 H -0.45 0.26 0.23 -0.55 8.40 7.89 2epyA11 ALA 536 HA 0.10 0.32 0.87 -0.75 4.34 4.88 2epyA11 ALA 536 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.27 2epyA11 PHE 537 H 0.29 0.67 0.19 -0.55 8.34 8.94 2epyA11 PHE 537 HA 0.05 0.13 0.89 -0.75 4.62 4.93 2epyA11 PHE 537 HB2 0.07 0.09 0.22 -0.04 3.15 3.49 2epyA11 PHE 537 HB3 0.07 -0.09 0.09 -0.04 3.06 3.09 2epyA11 PHE 537 HD2 0.03 0.08 -0.14 -0.04 7.28 7.20 2epyA11 PHE 537 HE2 -0.10 -0.03 -0.11 -0.04 7.38 7.10 2epyA11 PHE 537 HZ -1.06 0.01 -0.04 -0.04 7.32 6.20 2epyA11 SER 538 H 0.12 0.24 0.10 -0.55 8.46 8.38 2epyA11 SER 538 HA 0.09 -0.06 0.34 -0.75 4.49 4.10 2epyA11 SER 538 HB2 0.22 -0.02 0.07 -0.04 3.95 4.18 2epyA11 SER 538 HB3 0.04 0.05 0.05 -0.04 3.93 4.03 2epyA11 PHE 539 H 0.36 -0.04 -0.56 -0.55 8.34 7.54 2epyA11 PHE 539 HA 0.02 0.19 0.81 -0.75 4.62 4.89 2epyA11 PHE 539 HB2 0.04 -0.00 0.06 -0.04 3.15 3.21 2epyA11 PHE 539 HB3 -0.02 -0.18 -0.02 -0.04 3.06 2.79 2epyA11 PHE 539 HD2 0.01 -0.08 -0.02 -0.04 7.28 7.15 2epyA11 PHE 539 HE2 0.01 0.04 -0.01 -0.04 7.38 7.38 2epyA11 PHE 539 HZ 0.01 0.05 -0.01 -0.04 7.32 7.33 2epyA11 LYS 540 H -0.12 0.19 0.17 -0.55 8.42 8.11 2epyA11 LYS 540 HA -1.06 0.17 0.46 -0.75 4.32 3.14 2epyA11 LYS 540 HB2 -0.57 0.10 0.12 -0.04 1.87 1.47 2epyA11 LYS 540 HB3 -0.16 -0.06 0.16 -0.04 1.79 1.68 2epyA11 LYS 540 HG2 -0.16 -0.02 -0.23 -0.04 1.46 1.01 2epyA11 LYS 540 HG3 -0.30 0.04 0.02 -0.04 1.46 1.17 2epyA11 LYS 540 HD2 0.08 0.03 0.02 -0.04 1.69 1.78 2epyA11 LYS 540 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2epyA11 LYS 540 HE2 0.12 0.01 -0.01 -0.04 2.99 3.07 2epyA11 LYS 540 HE3 0.08 0.03 -0.00 -0.04 2.99 3.05 2epyA11 SER 541 H 0.01 0.11 0.01 -0.55 8.46 8.04 2epyA11 SER 541 HA -0.05 0.12 0.34 -0.75 4.49 4.14 2epyA11 SER 541 HB2 -0.02 0.08 -0.01 -0.04 3.95 3.96 2epyA11 SER 541 HB3 0.02 0.06 0.10 -0.04 3.93 4.06 2epyA11 GLN 542 H 0.04 0.02 -0.40 -0.55 8.47 7.59 2epyA11 GLN 542 HA -0.06 0.08 0.31 -0.75 4.36 3.94 2epyA11 GLN 542 HB2 0.17 0.10 0.05 -0.04 2.15 2.43 2epyA11 GLN 542 HB3 0.15 0.05 -0.02 -0.04 2.02 2.16 2epyA11 GLN 542 HG2 -0.03 0.05 0.00 -0.04 2.40 2.38 2epyA11 GLN 542 HG3 0.06 -0.09 0.00 -0.04 2.39 2.32 2epyA11 GLN 542 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 2epyA11 GLN 542 HE22 0.02 0.04 0.01 -0.04 7.69 7.71 2epyA11 LEU 543 H -0.14 0.41 -0.16 -0.55 8.37 7.94 2epyA11 LEU 543 HA -1.59 -0.04 0.30 -0.75 4.35 2.27 2epyA11 LEU 543 HB2 0.06 0.05 0.09 -0.04 1.64 1.80 2epyA11 LEU 543 HB3 -0.11 0.20 0.16 -0.04 1.64 1.85 2epyA11 LEU 543 HG -0.03 -0.01 -0.38 -0.04 1.64 1.18 2epyA11 LEU 543 HD13 0.18 -0.03 -0.21 -0.04 0.93 0.83 2epyA11 LEU 543 HD23 0.19 0.00 -0.20 -0.04 0.89 0.84 2epyA11 ILE 544 H -0.15 0.46 -0.29 -0.55 8.25 7.72 2epyA11 ILE 544 HA -0.07 -0.02 0.36 -0.75 4.18 3.70 2epyA11 ILE 544 HB -0.07 0.17 0.12 -0.04 1.89 2.08 2epyA11 ILE 544 HG12 -0.03 -0.03 0.00 -0.04 1.49 1.39 2epyA11 ILE 544 HG13 -0.08 0.20 0.06 -0.04 1.21 1.34 2epyA11 ILE 544 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.78 2epyA11 ILE 544 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.70 2epyA11 ILE 545 H -0.13 0.50 -0.14 -0.55 8.25 7.93 2epyA11 ILE 545 HA -0.07 0.02 0.40 -0.75 4.18 3.79 2epyA11 ILE 545 HB -0.08 0.11 0.15 -0.04 1.89 2.04 2epyA11 ILE 545 HG12 -0.05 -0.03 0.01 -0.04 1.49 1.39 2epyA11 ILE 545 HG13 -0.07 0.24 0.06 -0.04 1.21 1.40 2epyA11 ILE 545 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 2epyA11 ILE 545 HD13 -0.04 -0.05 -0.10 -0.04 0.88 0.65 2epyA11 HIS 546 H -0.20 0.47 -0.20 -0.55 8.41 7.93 2epyA11 HIS 546 HA -0.09 0.07 0.51 -0.75 4.63 4.36 2epyA11 HIS 546 HB2 -0.09 -0.02 0.05 -0.04 3.26 3.16 2epyA11 HIS 546 HB3 -0.76 0.11 0.17 -0.04 3.20 2.67 2epyA11 HIS 546 HD2 0.09 0.00 -0.05 -0.04 6.97 6.97 2epyA11 HIS 546 HE1 0.08 0.04 -0.05 -0.04 7.75 7.77 2epyA11 GLN 547 H -0.13 0.74 0.08 -0.55 8.47 8.61 2epyA11 GLN 547 HA -0.17 -0.07 0.34 -0.75 4.36 3.71 2epyA11 GLN 547 HB2 -0.04 0.18 0.11 -0.04 2.15 2.37 2epyA11 GLN 547 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 2epyA11 GLN 547 HG2 0.17 -0.11 0.04 -0.04 2.40 2.46 2epyA11 GLN 547 HG3 0.11 0.05 0.03 -0.04 2.39 2.54 2epyA11 GLN 547 HE21 0.12 -0.20 0.03 -0.04 6.97 6.87 2epyA11 GLN 547 HE22 0.07 0.06 -0.01 -0.04 7.69 7.77 2epyA11 ARG 548 H -0.15 0.24 -1.12 -0.55 8.46 6.88 2epyA11 ARG 548 HA -0.07 0.01 0.26 -0.75 4.34 3.79 2epyA11 ARG 548 HB2 -0.09 0.21 0.07 -0.04 1.90 2.04 2epyA11 ARG 548 HB3 -0.06 -0.08 -0.03 -0.04 1.80 1.58 2epyA11 ARG 548 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.54 2epyA11 ARG 548 HG3 -0.07 0.10 0.17 -0.04 1.67 1.84 2epyA11 ARG 548 HD2 -0.04 -0.02 0.06 -0.04 3.22 3.18 2epyA11 ARG 548 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 2epyA11 ILE 549 H -0.30 0.73 -0.22 -0.55 8.25 7.91 2epyA11 ILE 549 HA -0.13 0.00 0.36 -0.75 4.18 3.65 2epyA11 ILE 549 HB -0.19 -0.02 0.05 -0.04 1.89 1.69 2epyA11 ILE 549 HG12 -0.95 0.20 0.02 -0.04 1.49 0.71 2epyA11 ILE 549 HG13 -1.00 0.04 -0.27 -0.04 1.21 -0.06 2epyA11 ILE 549 HG23 -0.16 0.04 0.09 -0.04 0.93 0.86 2epyA11 ILE 549 HD13 -0.30 -0.03 -0.05 -0.04 0.88 0.45 2epyA11 HIS 550 H -0.35 0.32 -0.31 -0.55 8.41 7.53 2epyA11 HIS 550 HA -0.04 0.09 0.52 -0.75 4.63 4.44 2epyA11 HIS 550 HB2 -0.06 0.06 0.20 -0.04 3.26 3.42 2epyA11 HIS 550 HB3 -0.03 0.01 0.01 -0.04 3.20 3.15 2epyA11 HIS 550 HD2 -0.11 -0.04 0.06 -0.04 6.97 6.84 2epyA11 HIS 550 HE1 0.05 0.03 -0.10 -0.04 7.75 7.68 2epyA11 THR 551 H 0.05 0.31 0.05 -0.55 8.28 8.15 2epyA11 THR 551 HA 0.02 -0.02 0.34 -0.75 4.39 3.98 2epyA11 THR 551 HB 0.01 -0.08 0.08 -0.04 4.32 4.29 2epyA11 THR 551 HG23 -0.02 0.04 -0.08 -0.04 1.22 1.11 2epyA11 GLY 552 H -0.02 0.11 -1.00 -0.55 8.43 6.97 2epyA11 GLY 552 HA2 -0.02 -0.00 0.30 -0.51 4.01 3.78 2epyA11 GLY 552 HA3 -0.01 0.13 0.83 -0.51 4.01 4.45 2epyA11 GLU 553 H -0.03 0.16 0.14 -0.55 8.60 8.32 2epyA11 GLU 553 HA -0.03 0.18 0.90 -0.75 4.29 4.59 2epyA11 GLU 553 HB2 -0.04 0.02 -0.03 -0.04 2.09 2.00 2epyA11 GLU 553 HB3 -0.03 -0.13 -0.04 -0.04 1.99 1.75 2epyA11 GLU 553 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.20 2epyA11 GLU 553 HG3 -0.06 0.26 -0.46 -0.04 2.34 2.04 2epyA11 SER 554 H -0.02 0.06 0.11 -0.55 8.46 8.07 2epyA11 SER 554 HA -0.01 0.18 0.62 -0.75 4.49 4.53 2epyA11 SER 554 HB2 -0.01 -0.11 0.10 -0.04 3.95 3.88 2epyA11 SER 554 HB3 -0.01 0.06 -0.02 -0.04 3.93 3.92 2epyA11 GLY 555 H -0.01 -0.02 0.02 -0.55 8.43 7.86 2epyA11 GLY 555 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.78 2epyA11 GLY 555 HA3 -0.01 0.26 0.88 -0.51 4.01 4.64 2epyA11 PRO 556 HA -0.01 0.10 0.46 -0.51 4.44 4.48 2epyA11 PRO 556 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.27 2epyA11 PRO 556 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2epyA11 PRO 556 HG2 -0.01 -0.02 0.14 -0.04 2.03 2.10 2epyA11 PRO 556 HG3 -0.01 0.06 0.10 -0.04 2.03 2.13 2epyA11 PRO 556 HD2 -0.01 0.17 0.22 -0.04 3.68 4.02 2epyA11 PRO 556 HD3 -0.01 0.00 0.20 -0.04 3.65 3.80 2epyA11 SER 557 H -0.01 0.11 0.03 -0.55 8.46 8.05 2epyA11 SER 557 HA -0.00 0.25 0.87 -0.75 4.49 4.85 2epyA11 SER 557 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.90 2epyA11 SER 557 HB3 -0.00 0.03 -0.10 -0.04 3.93 3.82 2epyA11 SER 558 H -0.00 0.18 0.05 -0.55 8.46 8.15 2epyA11 SER 558 HA -0.00 0.15 0.84 -0.75 4.49 4.72 2epyA11 SER 558 HB2 -0.00 0.02 0.01 -0.04 3.95 3.94 2epyA11 SER 558 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.06 2epyA11 GLY 559 H -0.00 0.19 -0.02 -0.55 8.43 8.06 2epyA11 GLY 559 HA2 0.00 0.25 0.71 -0.51 4.01 4.46 2epyA11 GLY 559 HA3 0.00 0.04 0.11 -0.51 4.01 3.65