============================================================================= 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 -5.270 -3.415 3.329 -99.200 -91.000 PHE 20 1.000 -4.401 -4.584 -5.252 -99.200 -91.000 PHE 22 1.000 -2.423 -11.947 1.816 -99.200 -91.000 HIS 29 0.900 -2.739 -1.222 -8.180 -99.200 -91.000 HIS 33 0.900 -2.705 4.102 -8.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA16 GLY 518 HA2 -0.00 -0.09 0.18 -0.51 4.01 3.59 2epyA16 GLY 518 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.62 2epyA16 SER 519 H -0.00 0.15 0.01 -0.55 8.46 8.07 2epyA16 SER 519 HA -0.00 0.11 0.81 -0.75 4.49 4.66 2epyA16 SER 519 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 2epyA16 SER 519 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 2epyA16 SER 520 H 0.00 0.15 0.09 -0.55 8.46 8.15 2epyA16 SER 520 HA 0.00 0.15 0.69 -0.75 4.49 4.57 2epyA16 SER 520 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 2epyA16 SER 520 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 2epyA16 GLY 521 H 0.01 0.24 0.23 -0.55 8.43 8.36 2epyA16 GLY 521 HA2 0.02 0.05 0.30 -0.51 4.01 3.87 2epyA16 GLY 521 HA3 0.02 0.16 0.75 -0.51 4.01 4.43 2epyA16 SER 522 H 0.04 0.18 0.08 -0.55 8.46 8.22 2epyA16 SER 522 HA 0.02 0.18 0.63 -0.75 4.49 4.57 2epyA16 SER 522 HB2 0.12 0.00 0.13 -0.04 3.95 4.15 2epyA16 SER 522 HB3 0.10 -0.02 0.17 -0.04 3.93 4.15 2epyA16 SER 523 H 0.00 0.29 -0.77 -0.55 8.46 7.44 2epyA16 SER 523 HA -0.01 0.14 0.76 -0.75 4.49 4.62 2epyA16 SER 523 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 2epyA16 SER 523 HB3 -0.01 -0.01 -0.11 -0.04 3.93 3.76 2epyA16 GLY 524 H -0.02 0.20 0.06 -0.55 8.43 8.11 2epyA16 GLY 524 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 2epyA16 GLY 524 HA3 -0.02 0.09 0.69 -0.51 4.01 4.26 2epyA16 GLU 525 H -0.03 0.13 0.08 -0.55 8.60 8.24 2epyA16 GLU 525 HA -0.02 0.13 0.51 -0.75 4.29 4.16 2epyA16 GLU 525 HB2 -0.03 -0.00 0.04 -0.04 2.09 2.06 2epyA16 GLU 525 HB3 -0.03 0.04 -0.06 -0.04 1.99 1.90 2epyA16 GLU 525 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.31 2epyA16 GLU 525 HG3 -0.02 0.04 -0.00 -0.04 2.34 2.31 2epyA16 LYS 526 H -0.02 0.18 0.05 -0.55 8.42 8.08 2epyA16 LYS 526 HA -0.01 0.07 0.48 -0.75 4.32 4.10 2epyA16 LYS 526 HB2 -0.00 -0.02 -0.03 -0.04 1.87 1.77 2epyA16 LYS 526 HB3 -0.02 0.06 0.01 -0.04 1.79 1.80 2epyA16 LYS 526 HG2 -0.02 -0.01 0.10 -0.04 1.46 1.50 2epyA16 LYS 526 HG3 -0.02 0.01 0.12 -0.04 1.46 1.53 2epyA16 LYS 526 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 2epyA16 LYS 526 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2epyA16 LYS 526 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2epyA16 LYS 526 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 2epyA16 LEU 527 H 0.00 0.35 -0.01 -0.55 8.37 8.16 2epyA16 LEU 527 HA -0.06 0.07 0.34 -0.75 4.35 3.95 2epyA16 LEU 527 HB2 0.12 0.01 0.11 -0.04 1.64 1.84 2epyA16 LEU 527 HB3 0.03 -0.01 0.03 -0.04 1.64 1.64 2epyA16 LEU 527 HG -0.03 0.09 0.08 -0.04 1.64 1.74 2epyA16 LEU 527 HD13 -0.13 -0.01 0.06 -0.04 0.93 0.81 2epyA16 LEU 527 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 2epyA16 HIS 528 H 0.16 0.27 -0.06 -0.55 8.41 8.23 2epyA16 HIS 528 HA 0.06 0.21 0.87 -0.75 4.63 5.02 2epyA16 HIS 528 HB2 0.13 0.07 0.05 -0.04 3.26 3.47 2epyA16 HIS 528 HB3 0.11 -0.01 -0.03 -0.04 3.20 3.23 2epyA16 HIS 528 HD2 0.02 -0.07 -0.27 -0.04 6.97 6.60 2epyA16 HIS 528 HE1 0.03 0.03 0.01 -0.04 7.75 7.78 2epyA16 GLU 529 H 0.07 0.25 0.04 -0.55 8.60 8.40 2epyA16 GLU 529 HA 0.15 0.16 0.97 -0.75 4.29 4.82 2epyA16 GLU 529 HB2 0.03 -0.04 -0.02 -0.04 2.09 2.02 2epyA16 GLU 529 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 2epyA16 GLU 529 HG2 0.06 0.00 -0.09 -0.04 2.34 2.27 2epyA16 GLU 529 HG3 0.02 0.07 -0.04 -0.04 2.34 2.35 2epyA16 CYS 530 H 0.18 0.69 0.16 -0.55 8.50 8.99 2epyA16 CYS 530 HA 0.19 0.14 0.65 -0.75 4.58 4.80 2epyA16 CYS 530 HB2 0.44 0.11 0.09 -0.04 2.97 3.57 2epyA16 CYS 530 HB3 0.27 -0.44 0.31 -0.04 2.97 3.07 2epyA16 ASN 531 H 0.08 0.24 0.17 -0.55 8.53 8.47 2epyA16 ASN 531 HA 0.03 0.19 0.49 -0.75 4.76 4.71 2epyA16 ASN 531 HB2 0.02 0.00 0.06 -0.04 2.88 2.92 2epyA16 ASN 531 HB3 0.01 0.05 0.14 -0.04 2.79 2.95 2epyA16 ASN 531 HD21 0.03 -0.01 0.04 -0.04 7.03 7.04 2epyA16 ASN 531 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 2epyA16 ASN 532 H 0.03 -0.19 -0.65 -0.55 8.53 7.18 2epyA16 ASN 532 HA -0.14 0.27 0.83 -0.75 4.76 4.97 2epyA16 ASN 532 HB2 -0.33 -0.16 0.09 -0.04 2.88 2.44 2epyA16 ASN 532 HB3 -1.13 0.09 -0.05 -0.04 2.79 1.66 2epyA16 ASN 532 HD21 -0.05 0.05 -0.10 -0.04 7.03 6.89 2epyA16 ASN 532 HD22 -0.06 -0.18 -0.57 -0.04 7.74 6.89 2epyA16 CYS 533 H 0.10 -0.18 0.04 -0.55 8.50 7.91 2epyA16 CYS 533 HA 0.05 0.29 0.89 -0.75 4.58 5.06 2epyA16 CYS 533 HB2 0.18 0.08 -0.01 -0.04 2.97 3.17 2epyA16 CYS 533 HB3 0.36 0.06 -0.02 -0.04 2.97 3.33 2epyA16 GLY 534 H 0.14 -0.26 0.22 -0.55 8.43 7.99 2epyA16 GLY 534 HA2 0.05 0.17 0.33 -0.51 4.01 4.05 2epyA16 GLY 534 HA3 0.04 0.24 0.94 -0.51 4.01 4.71 2epyA16 LYS 535 H 0.13 -0.23 0.26 -0.55 8.42 8.03 2epyA16 LYS 535 HA -0.11 0.24 0.63 -0.75 4.32 4.33 2epyA16 LYS 535 HB2 0.04 -0.12 0.14 -0.04 1.87 1.89 2epyA16 LYS 535 HB3 -0.50 0.06 0.10 -0.04 1.79 1.40 2epyA16 LYS 535 HG2 -0.14 0.09 0.03 -0.04 1.46 1.40 2epyA16 LYS 535 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 2epyA16 LYS 535 HD2 -0.58 -0.02 -0.00 -0.04 1.69 1.05 2epyA16 LYS 535 HD3 -0.41 0.03 0.03 -0.04 1.68 1.28 2epyA16 LYS 535 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2epyA16 LYS 535 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 2epyA16 ALA 536 H -0.52 0.25 0.21 -0.55 8.40 7.80 2epyA16 ALA 536 HA -0.02 0.17 0.91 -0.75 4.34 4.65 2epyA16 ALA 536 HB3 -0.11 0.02 -0.06 -0.04 1.41 1.23 2epyA16 PHE 537 H 0.19 0.65 0.21 -0.55 8.34 8.84 2epyA16 PHE 537 HA 0.04 0.18 0.85 -0.75 4.62 4.93 2epyA16 PHE 537 HB2 0.08 0.01 0.07 -0.04 3.15 3.27 2epyA16 PHE 537 HB3 0.07 -0.04 0.04 -0.04 3.06 3.09 2epyA16 PHE 537 HD2 0.03 0.08 -0.14 -0.04 7.28 7.22 2epyA16 PHE 537 HE2 -0.12 -0.02 -0.10 -0.04 7.38 7.10 2epyA16 PHE 537 HZ -1.05 0.02 -0.04 -0.04 7.32 6.21 2epyA16 SER 538 H 0.13 0.28 0.12 -0.55 8.46 8.44 2epyA16 SER 538 HA 0.01 0.03 0.63 -0.75 4.49 4.41 2epyA16 SER 538 HB2 -0.01 0.05 0.19 -0.04 3.95 4.15 2epyA16 SER 538 HB3 -0.20 -0.01 0.24 -0.04 3.93 3.93 2epyA16 PHE 539 H 0.23 0.11 -0.98 -0.55 8.34 7.15 2epyA16 PHE 539 HA 0.02 0.16 0.63 -0.75 4.62 4.67 2epyA16 PHE 539 HB2 0.05 -0.02 -0.06 -0.04 3.15 3.09 2epyA16 PHE 539 HB3 -0.01 -0.17 0.02 -0.04 3.06 2.86 2epyA16 PHE 539 HD2 0.02 -0.09 -0.03 -0.04 7.28 7.14 2epyA16 PHE 539 HE2 0.02 -0.00 0.03 -0.04 7.38 7.39 2epyA16 PHE 539 HZ 0.02 0.01 0.03 -0.04 7.32 7.34 2epyA16 LYS 540 H -0.11 0.26 0.04 -0.55 8.42 8.06 2epyA16 LYS 540 HA -1.28 0.09 0.31 -0.75 4.32 2.68 2epyA16 LYS 540 HB2 -0.38 0.08 0.12 -0.04 1.87 1.64 2epyA16 LYS 540 HB3 -0.14 -0.05 0.10 -0.04 1.79 1.66 2epyA16 LYS 540 HG2 -0.13 0.01 -0.17 -0.04 1.46 1.13 2epyA16 LYS 540 HG3 -0.36 0.01 0.02 -0.04 1.46 1.09 2epyA16 LYS 540 HD2 0.21 0.03 0.01 -0.04 1.69 1.90 2epyA16 LYS 540 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 2epyA16 LYS 540 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2epyA16 LYS 540 HE3 0.13 0.02 -0.01 -0.04 2.99 3.09 2epyA16 SER 541 H -0.03 0.09 -0.23 -0.55 8.46 7.75 2epyA16 SER 541 HA -0.07 0.08 0.33 -0.75 4.49 4.08 2epyA16 SER 541 HB2 -0.04 -0.06 0.04 -0.04 3.95 3.86 2epyA16 SER 541 HB3 -0.06 0.07 -0.04 -0.04 3.93 3.87 2epyA16 GLN 542 H 0.02 0.08 -0.21 -0.55 8.47 7.82 2epyA16 GLN 542 HA -0.06 0.05 0.35 -0.75 4.36 3.95 2epyA16 GLN 542 HB2 0.18 0.09 0.17 -0.04 2.15 2.54 2epyA16 GLN 542 HB3 0.18 0.02 -0.00 -0.04 2.02 2.17 2epyA16 GLN 542 HG2 0.02 0.03 0.04 -0.04 2.40 2.46 2epyA16 GLN 542 HG3 0.12 -0.05 0.05 -0.04 2.39 2.46 2epyA16 GLN 542 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 2epyA16 GLN 542 HE22 0.22 0.03 -0.00 -0.04 7.69 7.90 2epyA16 LEU 543 H -0.17 0.42 -0.15 -0.55 8.37 7.92 2epyA16 LEU 543 HA -1.37 -0.02 0.31 -0.75 4.35 2.52 2epyA16 LEU 543 HB2 0.04 0.01 -0.00 -0.04 1.64 1.65 2epyA16 LEU 543 HB3 -0.12 0.19 0.09 -0.04 1.64 1.77 2epyA16 LEU 543 HG -0.00 0.00 -0.33 -0.04 1.64 1.27 2epyA16 LEU 543 HD13 0.18 -0.02 -0.22 -0.04 0.93 0.82 2epyA16 LEU 543 HD23 0.22 -0.01 -0.22 -0.04 0.89 0.84 2epyA16 ILE 544 H -0.16 0.54 -0.19 -0.55 8.25 7.90 2epyA16 ILE 544 HA -0.06 -0.02 0.39 -0.75 4.18 3.73 2epyA16 ILE 544 HB -0.07 0.14 0.12 -0.04 1.89 2.04 2epyA16 ILE 544 HG12 -0.03 -0.04 -0.00 -0.04 1.49 1.37 2epyA16 ILE 544 HG13 -0.10 0.23 0.05 -0.04 1.21 1.35 2epyA16 ILE 544 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.81 2epyA16 ILE 544 HD13 -0.05 -0.04 -0.11 -0.04 0.88 0.65 2epyA16 ILE 545 H -0.13 0.54 -0.17 -0.55 8.25 7.94 2epyA16 ILE 545 HA -0.07 0.04 0.45 -0.75 4.18 3.84 2epyA16 ILE 545 HB -0.08 0.12 0.17 -0.04 1.89 2.06 2epyA16 ILE 545 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.37 2epyA16 ILE 545 HG13 -0.07 0.18 -0.01 -0.04 1.21 1.27 2epyA16 ILE 545 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.83 2epyA16 ILE 545 HD13 -0.05 -0.04 -0.09 -0.04 0.88 0.66 2epyA16 HIS 546 H -0.19 0.49 -0.13 -0.55 8.41 8.03 2epyA16 HIS 546 HA -0.09 0.11 0.53 -0.75 4.63 4.43 2epyA16 HIS 546 HB2 -0.09 0.01 0.06 -0.04 3.26 3.20 2epyA16 HIS 546 HB3 -0.72 0.07 0.17 -0.04 3.20 2.68 2epyA16 HIS 546 HD2 0.10 -0.01 -0.04 -0.04 6.97 6.97 2epyA16 HIS 546 HE1 0.07 0.05 -0.04 -0.04 7.75 7.78 2epyA16 GLN 547 H -0.10 0.74 0.07 -0.55 8.47 8.63 2epyA16 GLN 547 HA -0.11 -0.06 0.35 -0.75 4.36 3.78 2epyA16 GLN 547 HB2 -0.03 0.18 0.11 -0.04 2.15 2.37 2epyA16 GLN 547 HB3 0.03 -0.04 0.04 -0.04 2.02 2.01 2epyA16 GLN 547 HG2 0.17 -0.12 0.06 -0.04 2.40 2.47 2epyA16 GLN 547 HG3 0.12 0.07 0.07 -0.04 2.39 2.62 2epyA16 GLN 547 HE21 0.11 -0.19 0.03 -0.04 6.97 6.88 2epyA16 GLN 547 HE22 0.07 0.05 -0.02 -0.04 7.69 7.74 2epyA16 ARG 548 H -0.14 0.22 -1.14 -0.55 8.46 6.85 2epyA16 ARG 548 HA -0.06 -0.02 0.29 -0.75 4.34 3.79 2epyA16 ARG 548 HB2 -0.09 0.24 0.04 -0.04 1.90 2.04 2epyA16 ARG 548 HB3 -0.06 -0.09 -0.03 -0.04 1.80 1.58 2epyA16 ARG 548 HG2 -0.05 -0.08 0.02 -0.04 1.67 1.52 2epyA16 ARG 548 HG3 -0.07 0.13 0.15 -0.04 1.67 1.84 2epyA16 ARG 548 HD2 -0.04 0.04 0.05 -0.04 3.22 3.23 2epyA16 ARG 548 HD3 -0.04 -0.06 -0.00 -0.04 3.22 3.08 2epyA16 ILE 549 H -0.29 0.73 -0.20 -0.55 8.25 7.95 2epyA16 ILE 549 HA -0.13 0.28 0.42 -0.75 4.18 4.00 2epyA16 ILE 549 HB -0.19 -0.02 0.08 -0.04 1.89 1.72 2epyA16 ILE 549 HG12 -0.93 0.17 0.01 -0.04 1.49 0.70 2epyA16 ILE 549 HG13 -0.89 0.02 -0.34 -0.04 1.21 -0.04 2epyA16 ILE 549 HG23 -0.16 0.04 0.05 -0.04 0.93 0.82 2epyA16 ILE 549 HD13 -0.28 -0.04 -0.04 -0.04 0.88 0.48 2epyA16 HIS 550 H -0.28 0.34 -0.37 -0.55 8.41 7.55 2epyA16 HIS 550 HA -0.04 0.10 0.54 -0.75 4.63 4.48 2epyA16 HIS 550 HB2 -0.06 0.09 0.22 -0.04 3.26 3.47 2epyA16 HIS 550 HB3 -0.03 0.00 0.00 -0.04 3.20 3.14 2epyA16 HIS 550 HD2 -0.01 0.09 -0.07 -0.04 6.97 6.94 2epyA16 HIS 550 HE1 0.22 -0.18 -0.01 -0.04 7.75 7.73 2epyA16 THR 551 H 0.06 0.32 0.08 -0.55 8.28 8.18 2epyA16 THR 551 HA 0.02 -0.01 0.34 -0.75 4.39 3.98 2epyA16 THR 551 HB 0.01 -0.05 0.08 -0.04 4.32 4.31 2epyA16 THR 551 HG23 -0.02 0.03 -0.07 -0.04 1.22 1.12 2epyA16 GLY 552 H -0.02 0.32 -0.45 -0.55 8.43 7.73 2epyA16 GLY 552 HA2 -0.01 0.07 0.20 -0.51 4.01 3.76 2epyA16 GLY 552 HA3 -0.01 0.08 0.78 -0.51 4.01 4.35 2epyA16 GLU 553 H -0.05 0.30 0.17 -0.55 8.60 8.48 2epyA16 GLU 553 HA -0.03 0.12 0.86 -0.75 4.29 4.49 2epyA16 GLU 553 HB2 -0.04 -0.02 -0.16 -0.04 2.09 1.83 2epyA16 GLU 553 HB3 -0.06 -0.12 -0.56 -0.04 1.99 1.20 2epyA16 GLU 553 HG2 -0.04 -0.04 -0.06 -0.04 2.34 2.16 2epyA16 GLU 553 HG3 -0.04 0.23 -0.14 -0.04 2.34 2.36 2epyA16 SER 554 H -0.02 0.10 0.10 -0.55 8.46 8.09 2epyA16 SER 554 HA -0.02 0.08 0.61 -0.75 4.49 4.40 2epyA16 SER 554 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.94 2epyA16 SER 554 HB3 -0.01 0.06 0.04 -0.04 3.93 3.97 2epyA16 GLY 555 H -0.02 0.08 0.18 -0.55 8.43 8.12 2epyA16 GLY 555 HA2 -0.02 0.07 0.43 -0.51 4.01 3.98 2epyA16 GLY 555 HA3 -0.01 0.00 0.35 -0.51 4.01 3.85 2epyA16 PRO 556 HA -0.00 0.04 0.40 -0.51 4.44 4.37 2epyA16 PRO 556 HB2 0.01 0.06 0.09 -0.04 2.28 2.40 2epyA16 PRO 556 HB3 0.00 -0.01 0.12 -0.04 2.02 2.10 2epyA16 PRO 556 HG2 0.03 0.10 0.01 -0.04 2.03 2.13 2epyA16 PRO 556 HG3 0.03 -0.01 0.05 -0.04 2.03 2.06 2epyA16 PRO 556 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 2epyA16 PRO 556 HD3 -0.00 0.18 0.20 -0.04 3.65 3.98 2epyA16 SER 557 H 0.00 0.03 0.11 -0.55 8.46 8.06 2epyA16 SER 557 HA 0.00 0.12 0.42 -0.75 4.49 4.28 2epyA16 SER 557 HB2 0.00 -0.12 0.10 -0.04 3.95 3.89 2epyA16 SER 557 HB3 0.00 0.04 0.10 -0.04 3.93 4.02 2epyA16 SER 558 H 0.01 0.04 0.12 -0.55 8.46 8.08 2epyA16 SER 558 HA 0.01 0.17 0.55 -0.75 4.49 4.47 2epyA16 SER 558 HB2 0.01 -0.13 0.16 -0.04 3.95 3.95 2epyA16 SER 558 HB3 0.01 0.08 0.02 -0.04 3.93 4.00 2epyA16 GLY 559 H 0.01 -0.02 0.00 -0.55 8.43 7.87 2epyA16 GLY 559 HA2 0.00 0.03 0.14 -0.51 4.01 3.67 2epyA16 GLY 559 HA3 0.01 0.24 0.47 -0.51 4.01 4.22