============================================================================= 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 -5.315 -3.475 3.371 -99.200 -91.000 PHE 20 1.000 -4.493 -4.588 -5.187 -99.200 -91.000 PHE 22 1.000 -2.389 -11.890 1.979 -99.200 -91.000 HIS 29 0.900 -2.800 -1.339 -8.248 -99.200 -91.000 HIS 33 0.900 -3.044 4.177 -9.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA18 GLY 518 HA2 -0.00 -0.07 0.18 -0.51 4.01 3.61 2epyA18 GLY 518 HA3 -0.00 -0.02 0.10 -0.51 4.01 3.58 2epyA18 SER 519 H -0.00 0.11 0.02 -0.55 8.46 8.04 2epyA18 SER 519 HA -0.00 0.15 0.68 -0.75 4.49 4.56 2epyA18 SER 519 HB2 -0.00 -0.02 0.21 -0.04 3.95 4.10 2epyA18 SER 519 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 2epyA18 SER 520 H -0.01 0.43 0.04 -0.55 8.46 8.38 2epyA18 SER 520 HA -0.01 0.05 0.77 -0.75 4.49 4.55 2epyA18 SER 520 HB2 -0.01 -0.00 -0.25 -0.04 3.95 3.65 2epyA18 SER 520 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 2epyA18 GLY 521 H -0.01 0.09 -0.02 -0.55 8.43 7.94 2epyA18 GLY 521 HA2 -0.02 0.25 0.84 -0.51 4.01 4.58 2epyA18 GLY 521 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.77 2epyA18 SER 522 H -0.03 0.16 0.07 -0.55 8.46 8.11 2epyA18 SER 522 HA -0.02 0.19 0.97 -0.75 4.49 4.88 2epyA18 SER 522 HB2 -0.02 0.07 0.01 -0.04 3.95 3.96 2epyA18 SER 522 HB3 -0.03 0.03 -0.04 -0.04 3.93 3.85 2epyA18 SER 523 H -0.01 0.17 0.07 -0.55 8.46 8.14 2epyA18 SER 523 HA -0.02 0.03 0.42 -0.75 4.49 4.17 2epyA18 SER 523 HB2 -0.01 0.00 0.12 -0.04 3.95 4.03 2epyA18 SER 523 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.91 2epyA18 GLY 524 H -0.02 0.21 0.20 -0.55 8.43 8.28 2epyA18 GLY 524 HA2 -0.01 0.07 0.34 -0.51 4.01 3.89 2epyA18 GLY 524 HA3 -0.02 0.06 0.37 -0.51 4.01 3.91 2epyA18 GLU 525 H -0.02 0.18 0.13 -0.55 8.60 8.34 2epyA18 GLU 525 HA -0.02 0.21 0.95 -0.75 4.29 4.67 2epyA18 GLU 525 HB2 -0.03 0.05 -0.05 -0.04 2.09 2.02 2epyA18 GLU 525 HB3 -0.02 0.04 -0.04 -0.04 1.99 1.94 2epyA18 GLU 525 HG2 -0.03 -0.07 0.03 -0.04 2.34 2.23 2epyA18 GLU 525 HG3 -0.04 0.05 -0.02 -0.04 2.34 2.29 2epyA18 LYS 526 H -0.02 0.23 0.07 -0.55 8.42 8.14 2epyA18 LYS 526 HA -0.01 0.05 0.65 -0.75 4.32 4.26 2epyA18 LYS 526 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 2epyA18 LYS 526 HB3 -0.00 -0.00 -0.08 -0.04 1.79 1.66 2epyA18 LYS 526 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.28 2epyA18 LYS 526 HG3 -0.02 -0.01 -0.22 -0.04 1.46 1.16 2epyA18 LYS 526 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2epyA18 LYS 526 HD3 -0.02 0.05 -0.06 -0.04 1.68 1.61 2epyA18 LYS 526 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.86 2epyA18 LYS 526 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 2epyA18 LEU 527 H 0.02 0.18 0.03 -0.55 8.37 8.06 2epyA18 LEU 527 HA -0.06 0.19 0.70 -0.75 4.35 4.43 2epyA18 LEU 527 HB2 0.12 0.01 0.11 -0.04 1.64 1.84 2epyA18 LEU 527 HB3 0.00 0.01 0.04 -0.04 1.64 1.66 2epyA18 LEU 527 HG -0.02 0.04 0.02 -0.04 1.64 1.64 2epyA18 LEU 527 HD13 -0.13 0.00 0.06 -0.04 0.93 0.82 2epyA18 LEU 527 HD23 -0.04 0.01 -0.28 -0.04 0.89 0.53 2epyA18 HIS 528 H 0.16 0.23 0.14 -0.55 8.41 8.39 2epyA18 HIS 528 HA 0.06 0.20 0.85 -0.75 4.63 4.99 2epyA18 HIS 528 HB2 0.13 0.01 0.05 -0.04 3.26 3.40 2epyA18 HIS 528 HB3 0.09 0.02 -0.01 -0.04 3.20 3.25 2epyA18 HIS 528 HD2 0.01 -0.08 -0.28 -0.04 6.97 6.57 2epyA18 HIS 528 HE1 0.02 0.04 0.02 -0.04 7.75 7.78 2epyA18 GLU 529 H 0.07 0.22 0.04 -0.55 8.60 8.38 2epyA18 GLU 529 HA 0.17 0.22 0.95 -0.75 4.29 4.88 2epyA18 GLU 529 HB2 0.04 -0.05 -0.04 -0.04 2.09 2.00 2epyA18 GLU 529 HB3 0.05 -0.00 -0.03 -0.04 1.99 1.96 2epyA18 GLU 529 HG2 0.07 0.25 -0.04 -0.04 2.34 2.57 2epyA18 GLU 529 HG3 0.03 -0.00 -0.09 -0.04 2.34 2.24 2epyA18 CYS 530 H 0.19 0.78 0.23 -0.55 8.50 9.15 2epyA18 CYS 530 HA 0.16 0.16 0.73 -0.75 4.58 4.87 2epyA18 CYS 530 HB2 0.42 0.11 0.09 -0.04 2.97 3.56 2epyA18 CYS 530 HB3 0.26 -0.41 0.31 -0.04 2.97 3.09 2epyA18 ASN 531 H 0.06 0.24 0.13 -0.55 8.53 8.41 2epyA18 ASN 531 HA 0.02 0.18 0.49 -0.75 4.76 4.69 2epyA18 ASN 531 HB2 0.00 0.05 0.15 -0.04 2.88 3.05 2epyA18 ASN 531 HB3 0.02 0.02 0.06 -0.04 2.79 2.86 2epyA18 ASN 531 HD21 0.04 0.00 0.09 -0.04 7.03 7.11 2epyA18 ASN 531 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 2epyA18 ASN 532 H -0.00 -0.14 -0.89 -0.55 8.53 6.95 2epyA18 ASN 532 HA -0.16 0.29 0.91 -0.75 4.76 5.05 2epyA18 ASN 532 HB2 -0.43 -0.17 0.03 -0.04 2.88 2.28 2epyA18 ASN 532 HB3 -1.34 0.08 -0.05 -0.04 2.79 1.44 2epyA18 ASN 532 HD21 -0.08 0.00 -0.06 -0.04 7.03 6.85 2epyA18 ASN 532 HD22 -0.12 0.28 0.03 -0.04 7.74 7.88 2epyA18 CYS 533 H 0.05 -0.18 0.09 -0.55 8.50 7.91 2epyA18 CYS 533 HA 0.06 0.31 0.93 -0.75 4.58 5.12 2epyA18 CYS 533 HB2 0.19 0.08 0.01 -0.04 2.97 3.20 2epyA18 CYS 533 HB3 0.39 0.07 -0.01 -0.04 2.97 3.38 2epyA18 GLY 534 H 0.14 -0.21 0.27 -0.55 8.43 8.08 2epyA18 GLY 534 HA2 0.05 0.14 0.34 -0.51 4.01 4.04 2epyA18 GLY 534 HA3 0.04 0.26 0.93 -0.51 4.01 4.72 2epyA18 LYS 535 H 0.15 -0.21 0.23 -0.55 8.42 8.04 2epyA18 LYS 535 HA -0.09 0.18 0.53 -0.75 4.32 4.19 2epyA18 LYS 535 HB2 0.08 -0.11 0.14 -0.04 1.87 1.94 2epyA18 LYS 535 HB3 -0.44 0.07 0.04 -0.04 1.79 1.42 2epyA18 LYS 535 HG2 -0.12 0.07 0.03 -0.04 1.46 1.40 2epyA18 LYS 535 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 2epyA18 LYS 535 HD2 -0.09 0.05 -0.00 -0.04 1.69 1.61 2epyA18 LYS 535 HD3 -0.48 -0.04 -0.00 -0.04 1.68 1.12 2epyA18 LYS 535 HE2 -0.22 0.02 0.04 -0.04 2.99 2.79 2epyA18 LYS 535 HE3 -0.17 0.02 0.01 -0.04 2.99 2.82 2epyA18 ALA 536 H -0.39 0.22 0.21 -0.55 8.40 7.90 2epyA18 ALA 536 HA 0.06 0.21 0.99 -0.75 4.34 4.84 2epyA18 ALA 536 HB3 -0.07 0.02 -0.04 -0.04 1.41 1.27 2epyA18 PHE 537 H 0.26 0.62 0.26 -0.55 8.34 8.93 2epyA18 PHE 537 HA 0.04 0.19 0.90 -0.75 4.62 5.00 2epyA18 PHE 537 HB2 0.08 0.02 0.08 -0.04 3.15 3.29 2epyA18 PHE 537 HB3 0.08 -0.05 0.05 -0.04 3.06 3.10 2epyA18 PHE 537 HD2 0.03 0.10 -0.15 -0.04 7.28 7.22 2epyA18 PHE 537 HE2 -0.10 -0.02 -0.14 -0.04 7.38 7.08 2epyA18 PHE 537 HZ -1.11 0.01 -0.06 -0.04 7.32 6.13 2epyA18 SER 538 H 0.15 0.26 0.13 -0.55 8.46 8.46 2epyA18 SER 538 HA 0.02 0.06 0.69 -0.75 4.49 4.50 2epyA18 SER 538 HB2 0.04 0.02 0.15 -0.04 3.95 4.13 2epyA18 SER 538 HB3 -0.15 0.04 0.25 -0.04 3.93 4.02 2epyA18 PHE 539 H 0.24 0.10 -0.86 -0.55 8.34 7.26 2epyA18 PHE 539 HA 0.03 0.16 0.60 -0.75 4.62 4.66 2epyA18 PHE 539 HB2 0.06 -0.03 -0.07 -0.04 3.15 3.07 2epyA18 PHE 539 HB3 -0.01 -0.16 0.02 -0.04 3.06 2.87 2epyA18 PHE 539 HD2 0.02 -0.11 -0.05 -0.04 7.28 7.11 2epyA18 PHE 539 HE2 0.02 0.01 0.03 -0.04 7.38 7.39 2epyA18 PHE 539 HZ 0.02 0.02 0.03 -0.04 7.32 7.35 2epyA18 LYS 540 H -0.13 0.27 0.04 -0.55 8.42 8.04 2epyA18 LYS 540 HA -1.22 0.09 0.31 -0.75 4.32 2.75 2epyA18 LYS 540 HB2 -0.45 0.08 0.12 -0.04 1.87 1.58 2epyA18 LYS 540 HB3 -0.14 -0.06 0.11 -0.04 1.79 1.66 2epyA18 LYS 540 HG2 -0.17 -0.00 -0.20 -0.04 1.46 1.04 2epyA18 LYS 540 HG3 -0.28 0.04 0.02 -0.04 1.46 1.19 2epyA18 LYS 540 HD2 0.07 0.03 0.01 -0.04 1.69 1.76 2epyA18 LYS 540 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2epyA18 LYS 540 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 2epyA18 LYS 540 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2epyA18 SER 541 H -0.02 0.10 -0.21 -0.55 8.46 7.78 2epyA18 SER 541 HA -0.07 0.09 0.33 -0.75 4.49 4.09 2epyA18 SER 541 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.89 2epyA18 SER 541 HB3 -0.05 0.07 -0.05 -0.04 3.93 3.86 2epyA18 GLN 542 H 0.03 0.08 -0.23 -0.55 8.47 7.81 2epyA18 GLN 542 HA -0.03 0.04 0.36 -0.75 4.36 3.97 2epyA18 GLN 542 HB2 0.20 0.09 0.17 -0.04 2.15 2.57 2epyA18 GLN 542 HB3 0.24 0.01 0.00 -0.04 2.02 2.24 2epyA18 GLN 542 HG2 0.03 0.03 0.04 -0.04 2.40 2.45 2epyA18 GLN 542 HG3 0.11 -0.04 0.05 -0.04 2.39 2.47 2epyA18 GLN 542 HE21 -0.04 0.01 -0.00 -0.04 6.97 6.90 2epyA18 GLN 542 HE22 0.09 0.04 -0.00 -0.04 7.69 7.78 2epyA18 LEU 543 H -0.18 0.43 -0.12 -0.55 8.37 7.95 2epyA18 LEU 543 HA -1.58 -0.02 0.31 -0.75 4.35 2.30 2epyA18 LEU 543 HB2 -0.07 -0.01 0.01 -0.04 1.64 1.54 2epyA18 LEU 543 HB3 -0.16 0.19 0.09 -0.04 1.64 1.72 2epyA18 LEU 543 HG -0.06 -0.01 -0.31 -0.04 1.64 1.21 2epyA18 LEU 543 HD13 0.07 -0.01 -0.24 -0.04 0.93 0.71 2epyA18 LEU 543 HD23 0.17 -0.01 -0.22 -0.04 0.89 0.79 2epyA18 ILE 544 H -0.17 0.54 -0.22 -0.55 8.25 7.85 2epyA18 ILE 544 HA -0.08 -0.01 0.40 -0.75 4.18 3.74 2epyA18 ILE 544 HB -0.07 0.14 0.13 -0.04 1.89 2.04 2epyA18 ILE 544 HG12 -0.04 -0.03 -0.01 -0.04 1.49 1.36 2epyA18 ILE 544 HG13 -0.11 0.23 0.03 -0.04 1.21 1.32 2epyA18 ILE 544 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.80 2epyA18 ILE 544 HD13 -0.05 -0.04 -0.11 -0.04 0.88 0.64 2epyA18 ILE 545 H -0.12 0.56 -0.12 -0.55 8.25 8.02 2epyA18 ILE 545 HA -0.06 0.03 0.46 -0.75 4.18 3.86 2epyA18 ILE 545 HB -0.05 0.12 0.17 -0.04 1.89 2.09 2epyA18 ILE 545 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 2epyA18 ILE 545 HG13 -0.06 0.19 0.00 -0.04 1.21 1.30 2epyA18 ILE 545 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.86 2epyA18 ILE 545 HD13 -0.04 -0.04 -0.08 -0.04 0.88 0.68 2epyA18 HIS 546 H -0.15 0.47 -0.18 -0.55 8.41 8.00 2epyA18 HIS 546 HA -0.05 0.09 0.53 -0.75 4.63 4.45 2epyA18 HIS 546 HB2 0.03 -0.02 0.05 -0.04 3.26 3.28 2epyA18 HIS 546 HB3 -0.65 0.09 0.17 -0.04 3.20 2.77 2epyA18 HIS 546 HD2 0.07 0.01 -0.03 -0.04 6.97 6.97 2epyA18 HIS 546 HE1 0.07 0.05 -0.04 -0.04 7.75 7.78 2epyA18 GLN 547 H -0.11 0.69 0.07 -0.55 8.47 8.57 2epyA18 GLN 547 HA -0.15 -0.05 0.36 -0.75 4.36 3.77 2epyA18 GLN 547 HB2 -0.04 0.17 0.11 -0.04 2.15 2.34 2epyA18 GLN 547 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 2epyA18 GLN 547 HG2 0.15 -0.10 0.05 -0.04 2.40 2.45 2epyA18 GLN 547 HG3 0.10 0.06 0.08 -0.04 2.39 2.59 2epyA18 GLN 547 HE21 0.10 -0.12 -0.02 -0.04 6.97 6.89 2epyA18 GLN 547 HE22 0.05 0.04 -0.04 -0.04 7.69 7.70 2epyA18 ARG 548 H -0.13 0.17 -1.21 -0.55 8.46 6.74 2epyA18 ARG 548 HA -0.06 -0.02 0.26 -0.75 4.34 3.77 2epyA18 ARG 548 HB2 -0.08 0.20 0.03 -0.04 1.90 2.01 2epyA18 ARG 548 HB3 -0.05 -0.12 0.04 -0.04 1.80 1.62 2epyA18 ARG 548 HG2 -0.05 -0.06 0.02 -0.04 1.67 1.54 2epyA18 ARG 548 HG3 -0.06 0.12 0.13 -0.04 1.67 1.81 2epyA18 ARG 548 HD2 -0.04 0.01 0.10 -0.04 3.22 3.26 2epyA18 ARG 548 HD3 -0.03 -0.12 0.04 -0.04 3.22 3.07 2epyA18 ILE 549 H -0.30 0.53 -0.49 -0.55 8.25 7.44 2epyA18 ILE 549 HA -0.13 0.15 0.60 -0.75 4.18 4.05 2epyA18 ILE 549 HB -0.19 -0.02 0.06 -0.04 1.89 1.70 2epyA18 ILE 549 HG12 -0.86 0.14 0.02 -0.04 1.49 0.74 2epyA18 ILE 549 HG13 -0.91 0.04 -0.31 -0.04 1.21 -0.01 2epyA18 ILE 549 HG23 -0.15 0.03 0.05 -0.04 0.93 0.82 2epyA18 ILE 549 HD13 -0.26 -0.04 -0.05 -0.04 0.88 0.48 2epyA18 HIS 550 H -0.24 0.34 -0.05 -0.55 8.41 7.91 2epyA18 HIS 550 HA -0.04 0.09 0.54 -0.75 4.63 4.47 2epyA18 HIS 550 HB2 -0.07 0.09 0.13 -0.04 3.26 3.37 2epyA18 HIS 550 HB3 -0.03 -0.02 0.07 -0.04 3.20 3.18 2epyA18 HIS 550 HD2 -0.10 -0.05 0.04 -0.04 6.97 6.81 2epyA18 HIS 550 HE1 0.06 0.04 -0.11 -0.04 7.75 7.70 2epyA18 THR 551 H -0.01 0.21 -0.33 -0.55 8.28 7.61 2epyA18 THR 551 HA 0.02 0.17 0.86 -0.75 4.39 4.68 2epyA18 THR 551 HB 0.01 -0.03 -0.11 -0.04 4.32 4.16 2epyA18 THR 551 HG23 -0.02 0.03 -0.23 -0.04 1.22 0.96 2epyA18 GLY 552 H -0.00 0.08 0.07 -0.55 8.43 8.03 2epyA18 GLY 552 HA2 -0.01 0.14 0.46 -0.51 4.01 4.09 2epyA18 GLY 552 HA3 -0.01 -0.03 0.38 -0.51 4.01 3.84 2epyA18 GLU 553 H -0.02 0.54 0.39 -0.55 8.60 8.96 2epyA18 GLU 553 HA -0.02 0.11 0.91 -0.75 4.29 4.54 2epyA18 GLU 553 HB2 -0.03 0.02 -0.10 -0.04 2.09 1.95 2epyA18 GLU 553 HB3 -0.04 0.08 -0.02 -0.04 1.99 1.97 2epyA18 GLU 553 HG2 -0.02 0.02 0.10 -0.04 2.34 2.40 2epyA18 GLU 553 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 2epyA18 SER 554 H -0.02 0.05 0.14 -0.55 8.46 8.09 2epyA18 SER 554 HA -0.01 0.14 0.57 -0.75 4.49 4.43 2epyA18 SER 554 HB2 -0.01 0.11 0.02 -0.04 3.95 4.02 2epyA18 SER 554 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 2epyA18 GLY 555 H -0.02 -0.06 0.04 -0.55 8.43 7.85 2epyA18 GLY 555 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.84 2epyA18 GLY 555 HA3 -0.02 0.11 0.30 -0.51 4.01 3.89 2epyA18 PRO 556 HA -0.01 0.13 0.40 -0.51 4.44 4.45 2epyA18 PRO 556 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.20 2epyA18 PRO 556 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2epyA18 PRO 556 HG2 -0.00 -0.09 0.12 -0.04 2.03 2.01 2epyA18 PRO 556 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2epyA18 PRO 556 HD2 -0.01 0.14 0.23 -0.04 3.68 4.00 2epyA18 PRO 556 HD3 -0.01 0.12 0.18 -0.04 3.65 3.89 2epyA18 SER 557 H -0.01 0.07 -0.12 -0.55 8.46 7.85 2epyA18 SER 557 HA -0.00 -0.04 0.23 -0.75 4.49 3.92 2epyA18 SER 557 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 2epyA18 SER 557 HB3 -0.01 0.12 -0.14 -0.04 3.93 3.86 2epyA18 SER 558 H 0.00 -0.07 -0.27 -0.55 8.46 7.58 2epyA18 SER 558 HA -0.00 0.22 0.51 -0.75 4.49 4.47 2epyA18 SER 558 HB2 -0.00 -0.03 -0.00 -0.04 3.95 3.88 2epyA18 SER 558 HB3 0.00 -0.11 0.06 -0.04 3.93 3.84 2epyA18 GLY 559 H 0.01 -0.01 -0.05 -0.55 8.43 7.83 2epyA18 GLY 559 HA2 0.01 0.12 0.19 -0.51 4.01 3.81 2epyA18 GLY 559 HA3 0.01 0.01 0.15 -0.51 4.01 3.67