============================================================================= 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 -5.437 -3.569 3.315 -99.200 -91.000 PHE 20 1.000 -4.184 -4.822 -5.326 -99.200 -91.000 PHE 22 1.000 -2.086 -11.950 2.120 -99.200 -91.000 HIS 29 0.900 -2.716 -1.253 -8.259 -99.200 -91.000 HIS 33 0.900 -2.845 4.244 -9.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA17 GLY 518 HA2 0.00 -0.03 0.17 -0.51 4.01 3.64 2epyA17 GLY 518 HA3 0.00 -0.09 0.20 -0.51 4.01 3.61 2epyA17 SER 519 H -0.01 0.11 0.06 -0.55 8.46 8.07 2epyA17 SER 519 HA -0.01 0.08 0.65 -0.75 4.49 4.47 2epyA17 SER 519 HB2 -0.02 -0.02 0.19 -0.04 3.95 4.06 2epyA17 SER 519 HB3 -0.02 0.03 0.03 -0.04 3.93 3.93 2epyA17 SER 520 H -0.00 0.29 0.20 -0.55 8.46 8.39 2epyA17 SER 520 HA -0.01 0.12 0.89 -0.75 4.49 4.74 2epyA17 SER 520 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.84 2epyA17 SER 520 HB3 -0.00 0.06 -0.17 -0.04 3.93 3.77 2epyA17 GLY 521 H -0.01 0.13 0.10 -0.55 8.43 8.11 2epyA17 GLY 521 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.81 2epyA17 GLY 521 HA3 -0.00 0.26 0.93 -0.51 4.01 4.69 2epyA17 SER 522 H -0.00 0.08 0.15 -0.55 8.46 8.14 2epyA17 SER 522 HA -0.01 0.11 0.53 -0.75 4.49 4.37 2epyA17 SER 522 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.98 2epyA17 SER 522 HB3 -0.01 -0.00 0.11 -0.04 3.93 3.99 2epyA17 SER 523 H -0.01 0.19 0.10 -0.55 8.46 8.20 2epyA17 SER 523 HA -0.01 0.01 0.44 -0.75 4.49 4.18 2epyA17 SER 523 HB2 -0.01 0.22 -0.38 -0.04 3.95 3.74 2epyA17 SER 523 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.81 2epyA17 GLY 524 H -0.01 0.19 0.00 -0.55 8.43 8.06 2epyA17 GLY 524 HA2 -0.02 0.19 0.86 -0.51 4.01 4.53 2epyA17 GLY 524 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 2epyA17 GLU 525 H -0.02 0.28 -0.05 -0.55 8.60 8.26 2epyA17 GLU 525 HA -0.02 0.09 0.45 -0.75 4.29 4.06 2epyA17 GLU 525 HB2 -0.01 0.14 -0.30 -0.04 2.09 1.87 2epyA17 GLU 525 HB3 -0.02 -0.06 -0.06 -0.04 1.99 1.82 2epyA17 GLU 525 HG2 -0.02 -0.00 -0.05 -0.04 2.34 2.23 2epyA17 GLU 525 HG3 -0.02 -0.07 -0.13 -0.04 2.34 2.07 2epyA17 LYS 526 H -0.02 0.25 -0.03 -0.55 8.42 8.06 2epyA17 LYS 526 HA -0.00 0.11 0.81 -0.75 4.32 4.49 2epyA17 LYS 526 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 2epyA17 LYS 526 HB3 0.00 -0.00 -0.08 -0.04 1.79 1.67 2epyA17 LYS 526 HG2 -0.02 0.04 -0.16 -0.04 1.46 1.28 2epyA17 LYS 526 HG3 -0.02 -0.12 -0.50 -0.04 1.46 0.79 2epyA17 LYS 526 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 2epyA17 LYS 526 HD3 -0.01 0.05 -0.10 -0.04 1.68 1.59 2epyA17 LYS 526 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.92 2epyA17 LYS 526 HE3 -0.02 0.02 -0.10 -0.04 2.99 2.85 2epyA17 LEU 527 H 0.02 0.14 -0.16 -0.55 8.37 7.82 2epyA17 LEU 527 HA -0.05 0.12 0.45 -0.75 4.35 4.12 2epyA17 LEU 527 HB2 0.14 0.09 0.00 -0.04 1.64 1.83 2epyA17 LEU 527 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 2epyA17 LEU 527 HG 0.01 -0.10 0.00 -0.04 1.64 1.50 2epyA17 LEU 527 HD13 -0.06 -0.02 0.11 -0.04 0.93 0.91 2epyA17 LEU 527 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 2epyA17 HIS 528 H 0.16 -0.03 -0.30 -0.55 8.41 7.69 2epyA17 HIS 528 HA 0.06 0.22 0.82 -0.75 4.63 4.97 2epyA17 HIS 528 HB2 0.14 0.30 0.02 -0.04 3.26 3.68 2epyA17 HIS 528 HB3 0.11 -0.02 -0.01 -0.04 3.20 3.24 2epyA17 HIS 528 HD2 0.02 0.05 -0.37 -0.04 6.97 6.62 2epyA17 HIS 528 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 2epyA17 GLU 529 H 0.06 0.23 -0.01 -0.55 8.60 8.34 2epyA17 GLU 529 HA 0.14 0.27 0.94 -0.75 4.29 4.88 2epyA17 GLU 529 HB2 0.03 -0.04 -0.04 -0.04 2.09 2.01 2epyA17 GLU 529 HB3 0.04 -0.01 -0.05 -0.04 1.99 1.93 2epyA17 GLU 529 HG2 0.07 -0.06 -0.02 -0.04 2.34 2.29 2epyA17 GLU 529 HG3 0.03 0.05 -0.08 -0.04 2.34 2.30 2epyA17 CYS 530 H 0.16 0.62 0.20 -0.55 8.50 8.93 2epyA17 CYS 530 HA 0.16 0.18 0.70 -0.75 4.58 4.87 2epyA17 CYS 530 HB2 0.37 0.11 0.06 -0.04 2.97 3.48 2epyA17 CYS 530 HB3 0.25 -0.45 0.31 -0.04 2.97 3.04 2epyA17 ASN 531 H 0.06 0.24 0.12 -0.55 8.53 8.41 2epyA17 ASN 531 HA 0.02 0.18 0.48 -0.75 4.76 4.68 2epyA17 ASN 531 HB2 0.02 0.03 0.06 -0.04 2.88 2.95 2epyA17 ASN 531 HB3 0.01 0.00 0.11 -0.04 2.79 2.87 2epyA17 ASN 531 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 2epyA17 ASN 531 HD22 -0.00 0.01 0.04 -0.04 7.74 7.75 2epyA17 ASN 532 H 0.00 -0.10 -0.93 -0.55 8.53 6.95 2epyA17 ASN 532 HA -0.16 0.29 0.89 -0.75 4.76 5.02 2epyA17 ASN 532 HB2 -0.46 -0.17 0.01 -0.04 2.88 2.22 2epyA17 ASN 532 HB3 -1.37 0.08 -0.06 -0.04 2.79 1.39 2epyA17 ASN 532 HD21 -0.04 -0.10 -0.05 -0.04 7.03 6.79 2epyA17 ASN 532 HD22 -0.05 0.06 -0.07 -0.04 7.74 7.65 2epyA17 CYS 533 H 0.06 -0.17 0.09 -0.55 8.50 7.92 2epyA17 CYS 533 HA 0.06 0.30 0.92 -0.75 4.58 5.10 2epyA17 CYS 533 HB2 0.18 0.08 -0.01 -0.04 2.97 3.18 2epyA17 CYS 533 HB3 0.37 0.06 -0.02 -0.04 2.97 3.34 2epyA17 GLY 534 H 0.13 -0.25 0.26 -0.55 8.43 8.03 2epyA17 GLY 534 HA2 0.05 0.14 0.35 -0.51 4.01 4.04 2epyA17 GLY 534 HA3 0.04 0.26 0.97 -0.51 4.01 4.76 2epyA17 LYS 535 H 0.13 -0.20 0.28 -0.55 8.42 8.07 2epyA17 LYS 535 HA -0.08 0.28 0.75 -0.75 4.32 4.52 2epyA17 LYS 535 HB2 0.05 -0.11 0.14 -0.04 1.87 1.90 2epyA17 LYS 535 HB3 -0.32 0.03 0.13 -0.04 1.79 1.59 2epyA17 LYS 535 HG2 -0.13 0.10 0.03 -0.04 1.46 1.42 2epyA17 LYS 535 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.35 2epyA17 LYS 535 HD2 -0.35 -0.01 -0.00 -0.04 1.69 1.29 2epyA17 LYS 535 HD3 -0.40 0.01 0.03 -0.04 1.68 1.28 2epyA17 LYS 535 HE2 -0.05 0.01 0.01 -0.04 2.99 2.91 2epyA17 LYS 535 HE3 -0.13 0.03 0.02 -0.04 2.99 2.87 2epyA17 ALA 536 H -0.45 0.26 0.21 -0.55 8.40 7.88 2epyA17 ALA 536 HA 0.10 0.32 0.81 -0.75 4.34 4.82 2epyA17 ALA 536 HB3 -0.06 0.01 -0.08 -0.04 1.41 1.24 2epyA17 PHE 537 H 0.29 0.63 0.16 -0.55 8.34 8.87 2epyA17 PHE 537 HA 0.05 0.14 0.87 -0.75 4.62 4.93 2epyA17 PHE 537 HB2 0.07 0.09 0.19 -0.04 3.15 3.45 2epyA17 PHE 537 HB3 0.07 -0.08 0.07 -0.04 3.06 3.07 2epyA17 PHE 537 HD2 0.03 0.06 -0.16 -0.04 7.28 7.17 2epyA17 PHE 537 HE2 -0.13 -0.03 -0.10 -0.04 7.38 7.08 2epyA17 PHE 537 HZ -0.86 0.01 -0.03 -0.04 7.32 6.40 2epyA17 SER 538 H 0.09 0.26 0.08 -0.55 8.46 8.35 2epyA17 SER 538 HA 0.05 -0.07 0.33 -0.75 4.49 4.04 2epyA17 SER 538 HB2 0.11 -0.01 0.09 -0.04 3.95 4.10 2epyA17 SER 538 HB3 -0.09 0.05 0.01 -0.04 3.93 3.85 2epyA17 PHE 539 H 0.31 -0.03 -0.61 -0.55 8.34 7.45 2epyA17 PHE 539 HA 0.02 0.19 0.82 -0.75 4.62 4.90 2epyA17 PHE 539 HB2 0.05 0.00 0.05 -0.04 3.15 3.21 2epyA17 PHE 539 HB3 -0.02 -0.17 -0.04 -0.04 3.06 2.79 2epyA17 PHE 539 HD2 0.02 -0.06 -0.00 -0.04 7.28 7.19 2epyA17 PHE 539 HE2 0.01 0.04 -0.01 -0.04 7.38 7.38 2epyA17 PHE 539 HZ 0.01 0.04 -0.01 -0.04 7.32 7.33 2epyA17 LYS 540 H -0.06 0.19 0.16 -0.55 8.42 8.16 2epyA17 LYS 540 HA -1.11 0.16 0.43 -0.75 4.32 3.04 2epyA17 LYS 540 HB2 -0.53 0.10 0.12 -0.04 1.87 1.52 2epyA17 LYS 540 HB3 -0.14 -0.07 0.17 -0.04 1.79 1.71 2epyA17 LYS 540 HG2 -0.17 -0.03 -0.27 -0.04 1.46 0.95 2epyA17 LYS 540 HG3 -0.23 0.05 0.01 -0.04 1.46 1.24 2epyA17 LYS 540 HD2 0.06 0.04 0.01 -0.04 1.69 1.76 2epyA17 LYS 540 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.58 2epyA17 LYS 540 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.88 2epyA17 LYS 540 HE3 0.07 0.03 -0.01 -0.04 2.99 3.04 2epyA17 SER 541 H -0.01 0.12 0.00 -0.55 8.46 8.03 2epyA17 SER 541 HA -0.06 0.11 0.33 -0.75 4.49 4.11 2epyA17 SER 541 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 2epyA17 SER 541 HB3 -0.04 0.08 -0.05 -0.04 3.93 3.87 2epyA17 GLN 542 H 0.02 0.03 -0.39 -0.55 8.47 7.58 2epyA17 GLN 542 HA -0.06 0.07 0.30 -0.75 4.36 3.91 2epyA17 GLN 542 HB2 0.18 0.14 0.05 -0.04 2.15 2.47 2epyA17 GLN 542 HB3 0.18 0.04 -0.02 -0.04 2.02 2.18 2epyA17 GLN 542 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 2epyA17 GLN 542 HG3 0.07 -0.09 -0.00 -0.04 2.39 2.32 2epyA17 GLN 542 HE21 -0.32 0.00 -0.01 -0.04 6.97 6.60 2epyA17 GLN 542 HE22 0.07 0.05 -0.01 -0.04 7.69 7.76 2epyA17 LEU 543 H -0.14 0.43 -0.20 -0.55 8.37 7.91 2epyA17 LEU 543 HA -1.47 -0.04 0.33 -0.75 4.35 2.42 2epyA17 LEU 543 HB2 0.07 0.04 0.09 -0.04 1.64 1.80 2epyA17 LEU 543 HB3 -0.10 0.22 0.17 -0.04 1.64 1.89 2epyA17 LEU 543 HG -0.01 -0.02 -0.37 -0.04 1.64 1.20 2epyA17 LEU 543 HD13 0.14 -0.03 -0.23 -0.04 0.93 0.77 2epyA17 LEU 543 HD23 0.19 0.00 -0.21 -0.04 0.89 0.83 2epyA17 ILE 544 H -0.15 0.48 -0.20 -0.55 8.25 7.84 2epyA17 ILE 544 HA -0.06 -0.02 0.37 -0.75 4.18 3.71 2epyA17 ILE 544 HB -0.07 0.14 0.11 -0.04 1.89 2.03 2epyA17 ILE 544 HG12 -0.03 -0.03 -0.00 -0.04 1.49 1.39 2epyA17 ILE 544 HG13 -0.08 0.20 0.03 -0.04 1.21 1.31 2epyA17 ILE 544 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.81 2epyA17 ILE 544 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 2epyA17 ILE 545 H -0.14 0.51 -0.24 -0.55 8.25 7.83 2epyA17 ILE 545 HA -0.07 0.04 0.41 -0.75 4.18 3.81 2epyA17 ILE 545 HB -0.09 0.14 0.13 -0.04 1.89 2.04 2epyA17 ILE 545 HG12 -0.05 -0.02 -0.02 -0.04 1.49 1.35 2epyA17 ILE 545 HG13 -0.07 0.19 -0.02 -0.04 1.21 1.27 2epyA17 ILE 545 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.78 2epyA17 ILE 545 HD13 -0.05 -0.05 -0.13 -0.04 0.88 0.61 2epyA17 HIS 546 H -0.21 0.45 -0.18 -0.55 8.41 7.93 2epyA17 HIS 546 HA -0.09 0.07 0.49 -0.75 4.63 4.35 2epyA17 HIS 546 HB2 -0.13 -0.01 0.06 -0.04 3.26 3.13 2epyA17 HIS 546 HB3 -0.74 0.12 0.19 -0.04 3.20 2.74 2epyA17 HIS 546 HD2 0.09 0.00 -0.05 -0.04 6.97 6.97 2epyA17 HIS 546 HE1 0.07 0.05 -0.05 -0.04 7.75 7.78 2epyA17 GLN 547 H -0.10 0.67 0.05 -0.55 8.47 8.54 2epyA17 GLN 547 HA -0.15 -0.06 0.34 -0.75 4.36 3.74 2epyA17 GLN 547 HB2 -0.03 0.20 0.09 -0.04 2.15 2.37 2epyA17 GLN 547 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 2epyA17 GLN 547 HG2 0.19 -0.10 0.04 -0.04 2.40 2.48 2epyA17 GLN 547 HG3 0.14 0.05 0.05 -0.04 2.39 2.59 2epyA17 GLN 547 HE21 0.12 -0.13 -0.03 -0.04 6.97 6.89 2epyA17 GLN 547 HE22 0.07 0.05 -0.05 -0.04 7.69 7.72 2epyA17 ARG 548 H -0.15 0.22 -1.20 -0.55 8.46 6.78 2epyA17 ARG 548 HA -0.07 0.00 0.22 -0.75 4.34 3.75 2epyA17 ARG 548 HB2 -0.10 0.18 0.03 -0.04 1.90 1.98 2epyA17 ARG 548 HB3 -0.06 -0.09 -0.03 -0.04 1.80 1.57 2epyA17 ARG 548 HG2 -0.05 -0.06 0.01 -0.04 1.67 1.52 2epyA17 ARG 548 HG3 -0.08 0.11 0.10 -0.04 1.67 1.77 2epyA17 ARG 548 HD2 -0.05 -0.10 0.06 -0.04 3.22 3.09 2epyA17 ARG 548 HD3 -0.05 0.01 0.05 -0.04 3.22 3.19 2epyA17 ILE 549 H -0.33 0.66 -0.43 -0.55 8.25 7.61 2epyA17 ILE 549 HA -0.14 0.06 0.47 -0.75 4.18 3.82 2epyA17 ILE 549 HB -0.20 0.02 0.05 -0.04 1.89 1.72 2epyA17 ILE 549 HG12 -0.96 0.11 -0.00 -0.04 1.49 0.60 2epyA17 ILE 549 HG13 -0.98 0.04 -0.28 -0.04 1.21 -0.06 2epyA17 ILE 549 HG23 -0.18 0.03 0.05 -0.04 0.93 0.79 2epyA17 ILE 549 HD13 -0.32 -0.03 -0.05 -0.04 0.88 0.44 2epyA17 HIS 550 H -0.32 0.36 -0.10 -0.55 8.41 7.80 2epyA17 HIS 550 HA -0.04 0.10 0.53 -0.75 4.63 4.47 2epyA17 HIS 550 HB2 -0.06 0.03 0.19 -0.04 3.26 3.38 2epyA17 HIS 550 HB3 -0.02 0.02 0.00 -0.04 3.20 3.15 2epyA17 HIS 550 HD2 -0.07 -0.05 0.06 -0.04 6.97 6.85 2epyA17 HIS 550 HE1 0.06 0.04 -0.12 -0.04 7.75 7.69 2epyA17 THR 551 H 0.04 0.34 0.02 -0.55 8.28 8.13 2epyA17 THR 551 HA 0.02 0.02 0.38 -0.75 4.39 4.06 2epyA17 THR 551 HB 0.01 -0.08 0.05 -0.04 4.32 4.26 2epyA17 THR 551 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 2epyA17 GLY 552 H -0.03 0.21 -0.48 -0.55 8.43 7.58 2epyA17 GLY 552 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 2epyA17 GLY 552 HA3 -0.01 0.15 0.87 -0.51 4.01 4.51 2epyA17 GLU 553 H -0.03 0.22 0.20 -0.55 8.60 8.44 2epyA17 GLU 553 HA -0.02 0.15 0.80 -0.75 4.29 4.46 2epyA17 GLU 553 HB2 -0.03 -0.09 -0.02 -0.04 2.09 1.90 2epyA17 GLU 553 HB3 -0.04 0.06 -0.13 -0.04 1.99 1.84 2epyA17 GLU 553 HG2 -0.07 -0.09 -0.41 -0.04 2.34 1.73 2epyA17 GLU 553 HG3 -0.06 0.07 -0.10 -0.04 2.34 2.21 2epyA17 SER 554 H -0.02 0.18 0.05 -0.55 8.46 8.12 2epyA17 SER 554 HA -0.02 0.19 0.92 -0.75 4.49 4.84 2epyA17 SER 554 HB2 -0.01 0.05 -0.09 -0.04 3.95 3.86 2epyA17 SER 554 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 2epyA17 GLY 555 H -0.01 0.21 0.05 -0.55 8.43 8.13 2epyA17 GLY 555 HA2 -0.01 0.13 0.76 -0.51 4.01 4.38 2epyA17 GLY 555 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 2epyA17 PRO 556 HA -0.01 0.12 0.42 -0.51 4.44 4.47 2epyA17 PRO 556 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.26 2epyA17 PRO 556 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 2epyA17 PRO 556 HG2 -0.01 -0.06 0.13 -0.04 2.03 2.05 2epyA17 PRO 556 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2epyA17 PRO 556 HD2 -0.01 0.00 0.27 -0.04 3.68 3.90 2epyA17 PRO 556 HD3 -0.01 0.25 0.26 -0.04 3.65 4.10 2epyA17 SER 557 H -0.01 -0.08 -0.04 -0.55 8.46 7.79 2epyA17 SER 557 HA -0.00 0.26 0.90 -0.75 4.49 4.89 2epyA17 SER 557 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.82 2epyA17 SER 557 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.85 2epyA17 SER 558 H -0.00 -0.11 0.07 -0.55 8.46 7.87 2epyA17 SER 558 HA -0.00 0.17 0.58 -0.75 4.49 4.49 2epyA17 SER 558 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.94 2epyA17 SER 558 HB3 0.00 -0.02 0.04 -0.04 3.93 3.90 2epyA17 GLY 559 H 0.00 0.12 0.05 -0.55 8.43 8.06 2epyA17 GLY 559 HA2 -0.01 0.28 0.73 -0.51 4.01 4.50 2epyA17 GLY 559 HA3 -0.00 0.08 0.15 -0.51 4.01 3.73