============================================================================= 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 -5.374 -3.568 3.333 -99.200 -91.000 PHE 20 1.000 -4.258 -4.637 -5.284 -99.200 -91.000 PHE 22 1.000 -2.036 -11.993 1.965 -99.200 -91.000 HIS 29 0.900 -2.743 -1.268 -8.189 -99.200 -91.000 HIS 33 0.900 -2.815 3.954 -8.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA19 GLY 518 HA2 0.04 -0.01 0.12 -0.51 4.01 3.65 2epyA19 GLY 518 HA3 0.05 -0.04 0.19 -0.51 4.01 3.70 2epyA19 SER 519 H 0.02 0.20 0.09 -0.55 8.46 8.22 2epyA19 SER 519 HA 0.01 0.07 0.77 -0.75 4.49 4.59 2epyA19 SER 519 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 2epyA19 SER 519 HB3 0.01 0.03 0.05 -0.04 3.93 3.97 2epyA19 SER 520 H 0.00 0.07 0.15 -0.55 8.46 8.14 2epyA19 SER 520 HA 0.00 0.20 0.84 -0.75 4.49 4.78 2epyA19 SER 520 HB2 -0.02 -0.04 0.15 -0.04 3.95 4.00 2epyA19 SER 520 HB3 -0.02 0.02 -0.08 -0.04 3.93 3.81 2epyA19 GLY 521 H -0.02 0.02 0.13 -0.55 8.43 8.02 2epyA19 GLY 521 HA2 -0.02 0.02 0.34 -0.51 4.01 3.85 2epyA19 GLY 521 HA3 -0.01 0.07 0.41 -0.51 4.01 3.96 2epyA19 SER 522 H -0.01 0.26 0.23 -0.55 8.46 8.39 2epyA19 SER 522 HA -0.03 0.09 0.72 -0.75 4.49 4.52 2epyA19 SER 522 HB2 -0.02 -0.02 -0.20 -0.04 3.95 3.67 2epyA19 SER 522 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.87 2epyA19 SER 523 H -0.02 0.12 0.11 -0.55 8.46 8.13 2epyA19 SER 523 HA -0.01 0.03 0.34 -0.75 4.49 4.09 2epyA19 SER 523 HB2 -0.01 -0.08 -0.26 -0.04 3.95 3.57 2epyA19 SER 523 HB3 -0.01 0.16 0.38 -0.04 3.93 4.43 2epyA19 GLY 524 H -0.01 -0.03 -0.14 -0.55 8.43 7.70 2epyA19 GLY 524 HA2 -0.01 0.27 0.83 -0.51 4.01 4.59 2epyA19 GLY 524 HA3 -0.01 0.08 0.20 -0.51 4.01 3.76 2epyA19 GLU 525 H -0.01 0.18 0.07 -0.55 8.60 8.30 2epyA19 GLU 525 HA -0.01 0.12 0.53 -0.75 4.29 4.18 2epyA19 GLU 525 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.21 2epyA19 GLU 525 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 2epyA19 GLU 525 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 2epyA19 GLU 525 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 2epyA19 LYS 526 H -0.01 0.27 0.09 -0.55 8.42 8.22 2epyA19 LYS 526 HA 0.01 0.02 0.36 -0.75 4.32 3.95 2epyA19 LYS 526 HB2 -0.00 0.04 0.13 -0.04 1.87 2.00 2epyA19 LYS 526 HB3 0.02 -0.04 -0.06 -0.04 1.79 1.67 2epyA19 LYS 526 HG2 -0.01 0.12 -0.03 -0.04 1.46 1.51 2epyA19 LYS 526 HG3 -0.00 0.04 -0.00 -0.04 1.46 1.45 2epyA19 LYS 526 HD2 -0.01 -0.07 -0.15 -0.04 1.69 1.41 2epyA19 LYS 526 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.48 2epyA19 LYS 526 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.92 2epyA19 LYS 526 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.84 2epyA19 LEU 527 H 0.02 0.41 0.05 -0.55 8.37 8.30 2epyA19 LEU 527 HA -0.07 0.06 0.29 -0.75 4.35 3.87 2epyA19 LEU 527 HB2 0.14 0.01 0.02 -0.04 1.64 1.77 2epyA19 LEU 527 HB3 0.03 0.01 0.05 -0.04 1.64 1.69 2epyA19 LEU 527 HG 0.03 0.00 0.13 -0.04 1.64 1.76 2epyA19 LEU 527 HD13 -0.01 -0.00 0.13 -0.04 0.93 1.00 2epyA19 LEU 527 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.73 2epyA19 HIS 528 H 0.16 0.01 -0.34 -0.55 8.41 7.69 2epyA19 HIS 528 HA 0.06 0.22 0.82 -0.75 4.63 4.97 2epyA19 HIS 528 HB2 0.14 0.31 0.04 -0.04 3.26 3.71 2epyA19 HIS 528 HB3 0.10 -0.04 -0.00 -0.04 3.20 3.21 2epyA19 HIS 528 HD2 0.02 0.07 -0.36 -0.04 6.97 6.66 2epyA19 HIS 528 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72 2epyA19 GLU 529 H 0.07 0.26 -0.01 -0.55 8.60 8.37 2epyA19 GLU 529 HA 0.17 0.22 0.96 -0.75 4.29 4.88 2epyA19 GLU 529 HB2 0.05 -0.05 -0.03 -0.04 2.09 2.02 2epyA19 GLU 529 HB3 0.05 -0.01 -0.03 -0.04 1.99 1.96 2epyA19 GLU 529 HG2 0.07 -0.03 -0.08 -0.04 2.34 2.26 2epyA19 GLU 529 HG3 0.04 0.09 -0.08 -0.04 2.34 2.35 2epyA19 CYS 530 H 0.19 0.64 0.19 -0.55 8.50 8.97 2epyA19 CYS 530 HA 0.16 0.16 0.66 -0.75 4.58 4.81 2epyA19 CYS 530 HB2 0.41 0.12 0.09 -0.04 2.97 3.54 2epyA19 CYS 530 HB3 0.26 -0.46 0.31 -0.04 2.97 3.03 2epyA19 ASN 531 H 0.06 0.24 0.15 -0.55 8.53 8.44 2epyA19 ASN 531 HA 0.02 0.19 0.50 -0.75 4.76 4.72 2epyA19 ASN 531 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 2epyA19 ASN 531 HB3 0.00 0.05 0.18 -0.04 2.79 2.98 2epyA19 ASN 531 HD21 0.01 0.00 0.02 -0.04 7.03 7.03 2epyA19 ASN 531 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2epyA19 ASN 532 H -0.00 -0.20 -0.73 -0.55 8.53 7.04 2epyA19 ASN 532 HA -0.15 0.30 0.90 -0.75 4.76 5.05 2epyA19 ASN 532 HB2 -0.43 -0.16 0.06 -0.04 2.88 2.31 2epyA19 ASN 532 HB3 -1.17 0.08 -0.05 -0.04 2.79 1.61 2epyA19 ASN 532 HD21 -0.06 0.02 -0.09 -0.04 7.03 6.86 2epyA19 ASN 532 HD22 -0.10 0.23 -0.14 -0.04 7.74 7.69 2epyA19 CYS 533 H 0.02 -0.21 0.05 -0.55 8.50 7.81 2epyA19 CYS 533 HA 0.02 0.31 0.92 -0.75 4.58 5.08 2epyA19 CYS 533 HB2 0.17 0.08 -0.01 -0.04 2.97 3.17 2epyA19 CYS 533 HB3 0.32 0.06 -0.04 -0.04 2.97 3.27 2epyA19 GLY 534 H 0.13 -0.26 0.24 -0.55 8.43 7.99 2epyA19 GLY 534 HA2 0.05 0.17 0.35 -0.51 4.01 4.07 2epyA19 GLY 534 HA3 0.04 0.25 0.96 -0.51 4.01 4.75 2epyA19 LYS 535 H 0.15 -0.21 0.27 -0.55 8.42 8.08 2epyA19 LYS 535 HA -0.06 0.27 0.74 -0.75 4.32 4.51 2epyA19 LYS 535 HB2 0.10 -0.11 0.13 -0.04 1.87 1.95 2epyA19 LYS 535 HB3 -0.36 0.03 0.13 -0.04 1.79 1.55 2epyA19 LYS 535 HG2 -0.10 0.09 0.02 -0.04 1.46 1.43 2epyA19 LYS 535 HG3 0.04 -0.03 -0.04 -0.04 1.46 1.38 2epyA19 LYS 535 HD2 -0.06 0.05 -0.01 -0.04 1.69 1.63 2epyA19 LYS 535 HD3 -0.47 -0.03 0.01 -0.04 1.68 1.14 2epyA19 LYS 535 HE2 -0.20 0.03 0.04 -0.04 2.99 2.82 2epyA19 LYS 535 HE3 -0.17 0.02 0.02 -0.04 2.99 2.82 2epyA19 ALA 536 H -0.43 0.26 0.20 -0.55 8.40 7.88 2epyA19 ALA 536 HA 0.13 0.28 0.80 -0.75 4.34 4.80 2epyA19 ALA 536 HB3 -0.04 0.02 -0.12 -0.04 1.41 1.22 2epyA19 PHE 537 H 0.33 0.67 0.14 -0.55 8.34 8.92 2epyA19 PHE 537 HA 0.05 0.13 0.88 -0.75 4.62 4.92 2epyA19 PHE 537 HB2 0.07 0.10 0.21 -0.04 3.15 3.49 2epyA19 PHE 537 HB3 0.07 -0.09 0.08 -0.04 3.06 3.08 2epyA19 PHE 537 HD2 0.02 0.09 -0.15 -0.04 7.28 7.20 2epyA19 PHE 537 HE2 -0.12 -0.03 -0.12 -0.04 7.38 7.07 2epyA19 PHE 537 HZ -1.15 0.01 -0.04 -0.04 7.32 6.10 2epyA19 SER 538 H 0.12 0.22 0.07 -0.55 8.46 8.33 2epyA19 SER 538 HA 0.10 0.00 0.36 -0.75 4.49 4.19 2epyA19 SER 538 HB2 0.23 -0.02 0.06 -0.04 3.95 4.17 2epyA19 SER 538 HB3 0.05 0.06 0.05 -0.04 3.93 4.04 2epyA19 PHE 539 H 0.37 -0.04 -0.57 -0.55 8.34 7.54 2epyA19 PHE 539 HA 0.03 0.19 0.82 -0.75 4.62 4.91 2epyA19 PHE 539 HB2 0.05 -0.00 0.06 -0.04 3.15 3.22 2epyA19 PHE 539 HB3 -0.01 -0.19 -0.03 -0.04 3.06 2.78 2epyA19 PHE 539 HD2 0.02 -0.08 -0.03 -0.04 7.28 7.15 2epyA19 PHE 539 HE2 0.02 0.04 -0.01 -0.04 7.38 7.39 2epyA19 PHE 539 HZ 0.01 0.05 -0.01 -0.04 7.32 7.33 2epyA19 LYS 540 H -0.11 0.19 0.16 -0.55 8.42 8.12 2epyA19 LYS 540 HA -1.09 0.16 0.43 -0.75 4.32 3.07 2epyA19 LYS 540 HB2 -0.50 0.10 0.12 -0.04 1.87 1.55 2epyA19 LYS 540 HB3 -0.16 -0.07 0.17 -0.04 1.79 1.69 2epyA19 LYS 540 HG2 -0.19 -0.03 -0.26 -0.04 1.46 0.94 2epyA19 LYS 540 HG3 -0.31 0.05 0.01 -0.04 1.46 1.17 2epyA19 LYS 540 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 2epyA19 LYS 540 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 2epyA19 LYS 540 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.88 2epyA19 LYS 540 HE3 0.06 0.02 -0.02 -0.04 2.99 3.02 2epyA19 SER 541 H 0.00 0.12 0.01 -0.55 8.46 8.04 2epyA19 SER 541 HA -0.05 0.11 0.33 -0.75 4.49 4.12 2epyA19 SER 541 HB2 -0.01 0.08 -0.00 -0.04 3.95 3.97 2epyA19 SER 541 HB3 0.02 0.05 0.10 -0.04 3.93 4.06 2epyA19 GLN 542 H 0.06 0.02 -0.39 -0.55 8.47 7.62 2epyA19 GLN 542 HA -0.03 0.07 0.30 -0.75 4.36 3.95 2epyA19 GLN 542 HB2 0.19 0.12 0.05 -0.04 2.15 2.47 2epyA19 GLN 542 HB3 0.21 0.05 -0.02 -0.04 2.02 2.21 2epyA19 GLN 542 HG2 -0.02 0.04 0.01 -0.04 2.40 2.39 2epyA19 GLN 542 HG3 0.06 -0.08 0.00 -0.04 2.39 2.33 2epyA19 GLN 542 HE21 -0.47 -0.03 0.00 -0.04 6.97 6.44 2epyA19 GLN 542 HE22 -0.05 0.06 0.01 -0.04 7.69 7.67 2epyA19 LEU 543 H -0.13 0.44 -0.17 -0.55 8.37 7.96 2epyA19 LEU 543 HA -1.68 -0.04 0.32 -0.75 4.35 2.19 2epyA19 LEU 543 HB2 -0.03 0.06 0.10 -0.04 1.64 1.73 2epyA19 LEU 543 HB3 -0.15 0.21 0.17 -0.04 1.64 1.83 2epyA19 LEU 543 HG -0.08 -0.04 -0.39 -0.04 1.64 1.10 2epyA19 LEU 543 HD13 0.11 -0.00 -0.25 -0.04 0.93 0.74 2epyA19 LEU 543 HD23 0.15 0.01 -0.18 -0.04 0.89 0.83 2epyA19 ILE 544 H -0.16 0.49 -0.22 -0.55 8.25 7.81 2epyA19 ILE 544 HA -0.08 -0.02 0.36 -0.75 4.18 3.69 2epyA19 ILE 544 HB -0.07 0.16 0.12 -0.04 1.89 2.06 2epyA19 ILE 544 HG12 -0.04 -0.03 0.00 -0.04 1.49 1.38 2epyA19 ILE 544 HG13 -0.10 0.21 0.05 -0.04 1.21 1.33 2epyA19 ILE 544 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.77 2epyA19 ILE 544 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.67 2epyA19 ILE 545 H -0.12 0.53 -0.20 -0.55 8.25 7.91 2epyA19 ILE 545 HA -0.06 0.01 0.42 -0.75 4.18 3.80 2epyA19 ILE 545 HB -0.06 0.15 0.15 -0.04 1.89 2.09 2epyA19 ILE 545 HG12 -0.04 -0.04 -0.00 -0.04 1.49 1.37 2epyA19 ILE 545 HG13 -0.05 0.18 0.01 -0.04 1.21 1.30 2epyA19 ILE 545 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.83 2epyA19 ILE 545 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.68 2epyA19 HIS 546 H -0.18 0.46 -0.20 -0.55 8.41 7.94 2epyA19 HIS 546 HA -0.08 0.09 0.52 -0.75 4.63 4.42 2epyA19 HIS 546 HB2 -0.03 -0.01 0.05 -0.04 3.26 3.23 2epyA19 HIS 546 HB3 -0.76 0.13 0.20 -0.04 3.20 2.72 2epyA19 HIS 546 HD2 0.04 -0.00 -0.04 -0.04 6.97 6.92 2epyA19 HIS 546 HE1 0.10 0.05 -0.04 -0.04 7.75 7.81 2epyA19 GLN 547 H -0.13 0.71 0.08 -0.55 8.47 8.58 2epyA19 GLN 547 HA -0.18 -0.06 0.36 -0.75 4.36 3.74 2epyA19 GLN 547 HB2 -0.05 0.20 0.10 -0.04 2.15 2.36 2epyA19 GLN 547 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 2epyA19 GLN 547 HG2 0.15 -0.11 0.06 -0.04 2.40 2.45 2epyA19 GLN 547 HG3 0.10 0.05 0.05 -0.04 2.39 2.54 2epyA19 GLN 547 HE21 0.10 -0.18 0.01 -0.04 6.97 6.86 2epyA19 GLN 547 HE22 0.06 0.06 -0.03 -0.04 7.69 7.74 2epyA19 ARG 548 H -0.15 0.23 -1.18 -0.55 8.46 6.81 2epyA19 ARG 548 HA -0.07 -0.01 0.28 -0.75 4.34 3.78 2epyA19 ARG 548 HB2 -0.09 0.21 0.06 -0.04 1.90 2.04 2epyA19 ARG 548 HB3 -0.06 -0.12 0.08 -0.04 1.80 1.65 2epyA19 ARG 548 HG2 -0.05 -0.09 0.02 -0.04 1.67 1.51 2epyA19 ARG 548 HG3 -0.08 0.14 0.10 -0.04 1.67 1.79 2epyA19 ARG 548 HD2 -0.05 0.16 0.18 -0.04 3.22 3.47 2epyA19 ARG 548 HD3 -0.04 -0.09 0.05 -0.04 3.22 3.09 2epyA19 ILE 549 H -0.33 0.69 -0.34 -0.55 8.25 7.72 2epyA19 ILE 549 HA -0.14 0.11 0.53 -0.75 4.18 3.92 2epyA19 ILE 549 HB -0.21 -0.00 0.07 -0.04 1.89 1.71 2epyA19 ILE 549 HG12 -0.96 0.19 0.04 -0.04 1.49 0.71 2epyA19 ILE 549 HG13 -1.11 0.02 -0.26 -0.04 1.21 -0.18 2epyA19 ILE 549 HG23 -0.16 0.07 0.08 -0.04 0.93 0.89 2epyA19 ILE 549 HD13 -0.29 -0.03 -0.04 -0.04 0.88 0.47 2epyA19 HIS 550 H -0.33 0.33 -0.13 -0.55 8.41 7.74 2epyA19 HIS 550 HA -0.04 0.14 0.60 -0.75 4.63 4.58 2epyA19 HIS 550 HB2 -0.06 0.04 0.18 -0.04 3.26 3.38 2epyA19 HIS 550 HB3 -0.03 0.02 0.02 -0.04 3.20 3.17 2epyA19 HIS 550 HD2 -0.01 0.10 -0.08 -0.04 6.97 6.94 2epyA19 HIS 550 HE1 0.23 -0.14 -0.03 -0.04 7.75 7.77 2epyA19 THR 551 H 0.02 0.41 0.06 -0.55 8.28 8.22 2epyA19 THR 551 HA 0.02 0.07 0.42 -0.75 4.39 4.14 2epyA19 THR 551 HB 0.01 -0.07 0.03 -0.04 4.32 4.26 2epyA19 THR 551 HG23 -0.02 -0.00 -0.19 -0.04 1.22 0.96 2epyA19 GLY 552 H -0.03 0.03 -0.83 -0.55 8.43 7.05 2epyA19 GLY 552 HA2 -0.03 0.06 0.31 -0.51 4.01 3.84 2epyA19 GLY 552 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 2epyA19 GLU 553 H -0.04 0.33 0.14 -0.55 8.60 8.48 2epyA19 GLU 553 HA -0.02 0.15 0.77 -0.75 4.29 4.44 2epyA19 GLU 553 HB2 -0.04 0.03 0.06 -0.04 2.09 2.11 2epyA19 GLU 553 HB3 -0.02 -0.12 0.04 -0.04 1.99 1.84 2epyA19 GLU 553 HG2 -0.03 0.02 -0.17 -0.04 2.34 2.12 2epyA19 GLU 553 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.24 2epyA19 SER 554 H -0.01 0.10 0.12 -0.55 8.46 8.12 2epyA19 SER 554 HA -0.01 0.10 0.32 -0.75 4.49 4.14 2epyA19 SER 554 HB2 -0.01 -0.10 0.13 -0.04 3.95 3.93 2epyA19 SER 554 HB3 -0.01 0.06 -0.12 -0.04 3.93 3.82 2epyA19 GLY 555 H -0.02 -0.04 -0.12 -0.55 8.43 7.70 2epyA19 GLY 555 HA2 -0.02 -0.05 0.32 -0.51 4.01 3.76 2epyA19 GLY 555 HA3 -0.02 0.22 0.51 -0.51 4.01 4.21 2epyA19 PRO 556 HA -0.01 0.13 0.37 -0.51 4.44 4.43 2epyA19 PRO 556 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 2epyA19 PRO 556 HB3 -0.01 0.03 0.07 -0.04 2.02 2.08 2epyA19 PRO 556 HG2 -0.01 -0.06 0.14 -0.04 2.03 2.06 2epyA19 PRO 556 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2epyA19 PRO 556 HD2 -0.01 0.12 0.22 -0.04 3.68 3.97 2epyA19 PRO 556 HD3 -0.01 0.04 0.16 -0.04 3.65 3.80 2epyA19 SER 557 H -0.01 0.04 0.00 -0.55 8.46 7.95 2epyA19 SER 557 HA -0.01 0.18 0.67 -0.75 4.49 4.58 2epyA19 SER 557 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 2epyA19 SER 557 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.92 2epyA19 SER 558 H -0.01 0.06 0.01 -0.55 8.46 7.97 2epyA19 SER 558 HA -0.01 0.22 0.61 -0.75 4.49 4.57 2epyA19 SER 558 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.95 2epyA19 SER 558 HB3 -0.01 0.07 -0.22 -0.04 3.93 3.73 2epyA19 GLY 559 H -0.01 0.16 0.02 -0.55 8.43 8.06 2epyA19 GLY 559 HA2 -0.02 0.27 0.41 -0.51 4.01 4.16 2epyA19 GLY 559 HA3 -0.01 0.07 0.19 -0.51 4.01 3.75