============================================================================= 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 -5.566 -3.738 3.397 -99.200 -91.000 PHE 20 1.000 -4.229 -4.744 -5.233 -99.200 -91.000 PHE 22 1.000 -2.405 -12.139 1.812 -99.200 -91.000 HIS 29 0.900 -2.666 -1.299 -8.249 -99.200 -91.000 HIS 33 0.900 -2.815 4.236 -9.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA9 GLY 518 HA2 -0.02 -0.10 0.19 -0.51 4.01 3.58 2epyA9 GLY 518 HA3 -0.02 -0.01 0.11 -0.51 4.01 3.58 2epyA9 SER 519 H -0.01 0.03 0.09 -0.55 8.46 8.03 2epyA9 SER 519 HA -0.00 0.15 0.54 -0.75 4.49 4.42 2epyA9 SER 519 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.97 2epyA9 SER 519 HB3 -0.00 0.01 -0.00 -0.04 3.93 3.90 2epyA9 SER 520 H -0.02 -0.03 0.02 -0.55 8.46 7.89 2epyA9 SER 520 HA -0.03 -0.04 0.36 -0.75 4.49 4.03 2epyA9 SER 520 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.96 2epyA9 SER 520 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 2epyA9 GLY 521 H -0.06 0.02 0.19 -0.55 8.43 8.04 2epyA9 GLY 521 HA2 -0.08 0.14 0.53 -0.51 4.01 4.09 2epyA9 GLY 521 HA3 -0.11 -0.00 0.34 -0.51 4.01 3.72 2epyA9 SER 522 H -0.06 0.10 0.14 -0.55 8.46 8.10 2epyA9 SER 522 HA -0.02 0.14 0.60 -0.75 4.49 4.46 2epyA9 SER 522 HB2 0.02 0.05 0.06 -0.04 3.95 4.04 2epyA9 SER 522 HB3 -0.00 0.07 0.11 -0.04 3.93 4.07 2epyA9 SER 523 H -0.02 0.30 0.18 -0.55 8.46 8.36 2epyA9 SER 523 HA -0.03 -0.00 0.37 -0.75 4.49 4.07 2epyA9 SER 523 HB2 -0.02 0.01 0.01 -0.04 3.95 3.91 2epyA9 SER 523 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 2epyA9 GLY 524 H -0.01 0.13 0.04 -0.55 8.43 8.04 2epyA9 GLY 524 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 2epyA9 GLY 524 HA3 0.00 0.11 0.53 -0.51 4.01 4.15 2epyA9 GLU 525 H 0.01 0.26 0.13 -0.55 8.60 8.45 2epyA9 GLU 525 HA 0.00 0.25 0.85 -0.75 4.29 4.64 2epyA9 GLU 525 HB2 0.02 -0.01 0.02 -0.04 2.09 2.08 2epyA9 GLU 525 HB3 0.01 -0.06 0.06 -0.04 1.99 1.95 2epyA9 GLU 525 HG2 0.01 -0.01 -0.40 -0.04 2.34 1.90 2epyA9 GLU 525 HG3 0.01 0.02 -0.05 -0.04 2.34 2.27 2epyA9 LYS 526 H 0.00 0.23 0.01 -0.55 8.42 8.11 2epyA9 LYS 526 HA 0.02 0.16 0.76 -0.75 4.32 4.51 2epyA9 LYS 526 HB2 0.00 0.04 0.06 -0.04 1.87 1.93 2epyA9 LYS 526 HB3 0.02 0.00 0.06 -0.04 1.79 1.83 2epyA9 LYS 526 HG2 0.00 0.07 -0.09 -0.04 1.46 1.40 2epyA9 LYS 526 HG3 -0.01 0.02 -0.17 -0.04 1.46 1.25 2epyA9 LYS 526 HD2 -0.00 -0.22 -0.35 -0.04 1.69 1.08 2epyA9 LYS 526 HD3 -0.00 0.05 -0.09 -0.04 1.68 1.60 2epyA9 LYS 526 HE2 -0.01 0.04 -0.14 -0.04 2.99 2.84 2epyA9 LYS 526 HE3 -0.02 0.05 -0.12 -0.04 2.99 2.87 2epyA9 LEU 527 H 0.05 0.15 -0.40 -0.55 8.37 7.62 2epyA9 LEU 527 HA -0.03 0.05 0.30 -0.75 4.35 3.91 2epyA9 LEU 527 HB2 0.20 0.08 -0.05 -0.04 1.64 1.82 2epyA9 LEU 527 HB3 0.07 0.04 0.05 -0.04 1.64 1.76 2epyA9 LEU 527 HG 0.08 -0.07 -0.01 -0.04 1.64 1.60 2epyA9 LEU 527 HD13 0.05 -0.00 0.12 -0.04 0.93 1.06 2epyA9 LEU 527 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 2epyA9 HIS 528 H 0.19 -0.03 -0.58 -0.55 8.41 7.43 2epyA9 HIS 528 HA 0.06 0.20 0.86 -0.75 4.63 5.00 2epyA9 HIS 528 HB2 0.15 0.30 0.01 -0.04 3.26 3.68 2epyA9 HIS 528 HB3 0.10 -0.02 -0.00 -0.04 3.20 3.24 2epyA9 HIS 528 HD2 0.03 0.03 -0.37 -0.04 6.97 6.62 2epyA9 HIS 528 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 2epyA9 GLU 529 H 0.07 0.23 0.05 -0.55 8.60 8.40 2epyA9 GLU 529 HA 0.15 0.25 0.93 -0.75 4.29 4.87 2epyA9 GLU 529 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 2epyA9 GLU 529 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 2epyA9 GLU 529 HG2 0.07 -0.04 -0.02 -0.04 2.34 2.31 2epyA9 GLU 529 HG3 0.04 0.10 -0.06 -0.04 2.34 2.38 2epyA9 CYS 530 H 0.17 0.63 0.21 -0.55 8.50 8.97 2epyA9 CYS 530 HA 0.16 0.17 0.70 -0.75 4.58 4.86 2epyA9 CYS 530 HB2 0.37 0.13 0.07 -0.04 2.97 3.50 2epyA9 CYS 530 HB3 0.25 -0.46 0.30 -0.04 2.97 3.02 2epyA9 ASN 531 H 0.06 0.23 0.13 -0.55 8.53 8.41 2epyA9 ASN 531 HA 0.02 0.19 0.54 -0.75 4.76 4.75 2epyA9 ASN 531 HB2 0.02 0.03 0.06 -0.04 2.88 2.96 2epyA9 ASN 531 HB3 0.01 0.00 0.12 -0.04 2.79 2.87 2epyA9 ASN 531 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.03 2epyA9 ASN 531 HD22 -0.00 0.01 0.04 -0.04 7.74 7.75 2epyA9 ASN 532 H 0.01 -0.14 -0.81 -0.55 8.53 7.04 2epyA9 ASN 532 HA -0.18 0.29 0.90 -0.75 4.76 5.02 2epyA9 ASN 532 HB2 -0.44 -0.16 0.02 -0.04 2.88 2.27 2epyA9 ASN 532 HB3 -1.60 0.08 -0.06 -0.04 2.79 1.16 2epyA9 ASN 532 HD21 -0.29 0.03 0.04 -0.04 7.03 6.78 2epyA9 ASN 532 HD22 -0.12 0.02 -0.02 -0.04 7.74 7.58 2epyA9 CYS 533 H 0.08 -0.20 0.07 -0.55 8.50 7.91 2epyA9 CYS 533 HA 0.06 0.31 0.94 -0.75 4.58 5.13 2epyA9 CYS 533 HB2 0.18 0.07 -0.02 -0.04 2.97 3.17 2epyA9 CYS 533 HB3 0.39 0.07 -0.03 -0.04 2.97 3.35 2epyA9 GLY 534 H 0.14 -0.26 0.26 -0.55 8.43 8.03 2epyA9 GLY 534 HA2 0.05 0.16 0.36 -0.51 4.01 4.07 2epyA9 GLY 534 HA3 0.04 0.25 0.96 -0.51 4.01 4.75 2epyA9 LYS 535 H 0.14 -0.22 0.27 -0.55 8.42 8.05 2epyA9 LYS 535 HA -0.07 0.24 0.69 -0.75 4.32 4.43 2epyA9 LYS 535 HB2 0.04 -0.10 0.15 -0.04 1.87 1.91 2epyA9 LYS 535 HB3 -0.34 0.06 0.13 -0.04 1.79 1.59 2epyA9 LYS 535 HG2 -0.13 0.07 0.04 -0.04 1.46 1.40 2epyA9 LYS 535 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.37 2epyA9 LYS 535 HD2 -0.49 -0.01 0.01 -0.04 1.69 1.15 2epyA9 LYS 535 HD3 -0.39 0.04 0.04 -0.04 1.68 1.33 2epyA9 LYS 535 HE2 -0.07 0.01 0.00 -0.04 2.99 2.89 2epyA9 LYS 535 HE3 0.04 0.00 -0.02 -0.04 2.99 2.98 2epyA9 ALA 536 H -0.44 0.25 0.22 -0.55 8.40 7.88 2epyA9 ALA 536 HA 0.12 0.31 0.82 -0.75 4.34 4.83 2epyA9 ALA 536 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.27 2epyA9 PHE 537 H 0.31 0.56 0.12 -0.55 8.34 8.77 2epyA9 PHE 537 HA 0.05 0.12 0.86 -0.75 4.62 4.90 2epyA9 PHE 537 HB2 0.07 0.09 0.22 -0.04 3.15 3.48 2epyA9 PHE 537 HB3 0.06 -0.07 0.11 -0.04 3.06 3.12 2epyA9 PHE 537 HD2 0.01 0.09 -0.15 -0.04 7.28 7.19 2epyA9 PHE 537 HE2 -0.12 -0.02 -0.11 -0.04 7.38 7.08 2epyA9 PHE 537 HZ -0.99 0.00 -0.03 -0.04 7.32 6.26 2epyA9 SER 538 H 0.14 0.25 0.12 -0.55 8.46 8.43 2epyA9 SER 538 HA 0.17 -0.05 0.32 -0.75 4.49 4.17 2epyA9 SER 538 HB2 0.14 0.07 0.15 -0.04 3.95 4.26 2epyA9 SER 538 HB3 0.28 0.00 0.12 -0.04 3.93 4.29 2epyA9 PHE 539 H 0.41 -0.03 -0.72 -0.55 8.34 7.44 2epyA9 PHE 539 HA 0.01 0.19 0.90 -0.75 4.62 4.97 2epyA9 PHE 539 HB2 0.05 0.01 0.05 -0.04 3.15 3.21 2epyA9 PHE 539 HB3 -0.02 -0.14 -0.04 -0.04 3.06 2.82 2epyA9 PHE 539 HD2 0.02 -0.12 -0.18 -0.04 7.28 6.96 2epyA9 PHE 539 HE2 0.02 0.03 -0.03 -0.04 7.38 7.35 2epyA9 PHE 539 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 2epyA9 LYS 540 H -0.22 0.19 0.15 -0.55 8.42 7.99 2epyA9 LYS 540 HA -1.06 0.15 0.41 -0.75 4.32 3.06 2epyA9 LYS 540 HB2 -0.72 0.10 0.12 -0.04 1.87 1.33 2epyA9 LYS 540 HB3 -0.23 -0.09 0.19 -0.04 1.79 1.62 2epyA9 LYS 540 HG2 -0.15 -0.01 -0.22 -0.04 1.46 1.05 2epyA9 LYS 540 HG3 -0.29 0.02 -0.02 -0.04 1.46 1.13 2epyA9 LYS 540 HD2 0.05 0.03 -0.01 -0.04 1.69 1.72 2epyA9 LYS 540 HD3 0.09 0.03 0.02 -0.04 1.68 1.79 2epyA9 LYS 540 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.86 2epyA9 LYS 540 HE3 0.01 0.04 0.00 -0.04 2.99 2.99 2epyA9 SER 541 H -0.07 0.13 0.02 -0.55 8.46 7.99 2epyA9 SER 541 HA -0.05 0.09 0.31 -0.75 4.49 4.08 2epyA9 SER 541 HB2 0.00 0.08 -0.01 -0.04 3.95 3.98 2epyA9 SER 541 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 2epyA9 GLN 542 H 0.06 0.01 -0.50 -0.55 8.47 7.48 2epyA9 GLN 542 HA -0.04 0.07 0.32 -0.75 4.36 3.95 2epyA9 GLN 542 HB2 0.17 0.16 0.08 -0.04 2.15 2.52 2epyA9 GLN 542 HB3 0.18 0.05 -0.01 -0.04 2.02 2.19 2epyA9 GLN 542 HG2 0.00 0.06 0.01 -0.04 2.40 2.42 2epyA9 GLN 542 HG3 0.10 -0.10 -0.01 -0.04 2.39 2.34 2epyA9 GLN 542 HE21 -0.12 0.02 -0.00 -0.04 6.97 6.82 2epyA9 GLN 542 HE22 -0.16 0.08 0.01 -0.04 7.69 7.58 2epyA9 LEU 543 H -0.16 0.47 -0.05 -0.55 8.37 8.09 2epyA9 LEU 543 HA -1.75 -0.03 0.32 -0.75 4.35 2.13 2epyA9 LEU 543 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 2epyA9 LEU 543 HB3 -0.11 0.19 0.17 -0.04 1.64 1.84 2epyA9 LEU 543 HG -0.03 -0.02 -0.36 -0.04 1.64 1.18 2epyA9 LEU 543 HD13 0.09 -0.04 -0.19 -0.04 0.93 0.76 2epyA9 LEU 543 HD23 0.19 -0.00 -0.28 -0.04 0.89 0.76 2epyA9 ILE 544 H -0.15 0.47 -0.28 -0.55 8.25 7.73 2epyA9 ILE 544 HA -0.06 -0.03 0.39 -0.75 4.18 3.73 2epyA9 ILE 544 HB -0.06 0.17 0.10 -0.04 1.89 2.06 2epyA9 ILE 544 HG12 -0.03 -0.02 -0.01 -0.04 1.49 1.38 2epyA9 ILE 544 HG13 -0.08 0.13 -0.03 -0.04 1.21 1.19 2epyA9 ILE 544 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 2epyA9 ILE 544 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 2epyA9 ILE 545 H -0.13 0.54 -0.13 -0.55 8.25 7.98 2epyA9 ILE 545 HA -0.06 0.02 0.44 -0.75 4.18 3.83 2epyA9 ILE 545 HB -0.07 0.14 0.15 -0.04 1.89 2.07 2epyA9 ILE 545 HG12 -0.03 -0.04 -0.00 -0.04 1.49 1.38 2epyA9 ILE 545 HG13 -0.05 0.22 0.02 -0.04 1.21 1.36 2epyA9 ILE 545 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2epyA9 ILE 545 HD13 -0.02 -0.05 -0.12 -0.04 0.88 0.66 2epyA9 HIS 546 H -0.18 0.43 -0.25 -0.55 8.41 7.85 2epyA9 HIS 546 HA -0.07 0.13 0.57 -0.75 4.63 4.51 2epyA9 HIS 546 HB2 -0.03 0.00 0.05 -0.04 3.26 3.25 2epyA9 HIS 546 HB3 -0.70 0.12 0.18 -0.04 3.20 2.75 2epyA9 HIS 546 HD2 0.08 0.01 -0.05 -0.04 6.97 6.96 2epyA9 HIS 546 HE1 0.06 0.04 -0.04 -0.04 7.75 7.76 2epyA9 GLN 547 H -0.08 0.63 0.07 -0.55 8.47 8.54 2epyA9 GLN 547 HA -0.08 -0.06 0.37 -0.75 4.36 3.84 2epyA9 GLN 547 HB2 -0.02 0.21 0.14 -0.04 2.15 2.43 2epyA9 GLN 547 HB3 0.04 -0.06 0.08 -0.04 2.02 2.05 2epyA9 GLN 547 HG2 0.17 -0.12 0.06 -0.04 2.40 2.46 2epyA9 GLN 547 HG3 0.13 0.10 0.07 -0.04 2.39 2.64 2epyA9 GLN 547 HE21 0.10 -0.20 0.03 -0.04 6.97 6.86 2epyA9 GLN 547 HE22 0.06 0.05 -0.02 -0.04 7.69 7.74 2epyA9 ARG 548 H -0.13 0.21 -1.14 -0.55 8.46 6.84 2epyA9 ARG 548 HA -0.06 -0.06 0.35 -0.75 4.34 3.81 2epyA9 ARG 548 HB2 -0.08 0.16 0.11 -0.04 1.90 2.05 2epyA9 ARG 548 HB3 -0.05 0.10 0.14 -0.04 1.80 1.94 2epyA9 ARG 548 HG2 -0.05 -0.09 0.03 -0.04 1.67 1.52 2epyA9 ARG 548 HG3 -0.06 0.10 0.11 -0.04 1.67 1.78 2epyA9 ARG 548 HD2 -0.04 0.04 0.08 -0.04 3.22 3.27 2epyA9 ARG 548 HD3 -0.03 -0.09 0.01 -0.04 3.22 3.07 2epyA9 ILE 549 H -0.30 0.65 -0.30 -0.55 8.25 7.75 2epyA9 ILE 549 HA -0.13 0.08 0.48 -0.75 4.18 3.85 2epyA9 ILE 549 HB -0.20 -0.04 0.08 -0.04 1.89 1.69 2epyA9 ILE 549 HG12 -0.90 0.21 0.03 -0.04 1.49 0.79 2epyA9 ILE 549 HG13 -0.89 0.00 -0.37 -0.04 1.21 -0.09 2epyA9 ILE 549 HG23 -0.16 0.07 0.09 -0.04 0.93 0.89 2epyA9 ILE 549 HD13 -0.28 -0.03 -0.05 -0.04 0.88 0.48 2epyA9 HIS 550 H -0.21 0.40 -0.25 -0.55 8.41 7.81 2epyA9 HIS 550 HA -0.04 0.13 0.60 -0.75 4.63 4.56 2epyA9 HIS 550 HB2 -0.06 0.07 0.24 -0.04 3.26 3.47 2epyA9 HIS 550 HB3 -0.03 0.02 0.00 -0.04 3.20 3.15 2epyA9 HIS 550 HD2 -0.07 -0.05 0.05 -0.04 6.97 6.85 2epyA9 HIS 550 HE1 0.06 0.04 -0.14 -0.04 7.75 7.66 2epyA9 THR 551 H 0.07 0.28 0.10 -0.55 8.28 8.18 2epyA9 THR 551 HA 0.03 -0.00 0.33 -0.75 4.39 3.98 2epyA9 THR 551 HB 0.01 -0.05 0.08 -0.04 4.32 4.32 2epyA9 THR 551 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 2epyA9 GLY 552 H -0.02 0.15 -0.51 -0.55 8.43 7.50 2epyA9 GLY 552 HA2 -0.01 0.05 0.17 -0.51 4.01 3.71 2epyA9 GLY 552 HA3 -0.00 0.16 0.94 -0.51 4.01 4.59 2epyA9 GLU 553 H -0.04 0.46 0.14 -0.55 8.60 8.61 2epyA9 GLU 553 HA -0.02 -0.01 0.43 -0.75 4.29 3.94 2epyA9 GLU 553 HB2 -0.02 -0.07 0.01 -0.04 2.09 1.97 2epyA9 GLU 553 HB3 -0.02 0.23 -0.10 -0.04 1.99 2.07 2epyA9 GLU 553 HG2 -0.03 -0.05 -0.12 -0.04 2.34 2.10 2epyA9 GLU 553 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26 2epyA9 SER 554 H -0.02 0.17 -0.01 -0.55 8.46 8.05 2epyA9 SER 554 HA -0.03 0.17 0.80 -0.75 4.49 4.68 2epyA9 SER 554 HB2 -0.02 0.09 -0.00 -0.04 3.95 3.98 2epyA9 SER 554 HB3 -0.03 0.01 -0.13 -0.04 3.93 3.73 2epyA9 GLY 555 H -0.02 0.13 -0.06 -0.55 8.43 7.93 2epyA9 GLY 555 HA2 -0.01 0.05 0.45 -0.51 4.01 3.99 2epyA9 GLY 555 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.84 2epyA9 PRO 556 HA -0.01 0.06 0.41 -0.51 4.44 4.40 2epyA9 PRO 556 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 2epyA9 PRO 556 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2epyA9 PRO 556 HG2 -0.01 0.07 -0.02 -0.04 2.03 2.03 2epyA9 PRO 556 HG3 -0.01 0.03 0.05 -0.04 2.03 2.05 2epyA9 PRO 556 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 2epyA9 PRO 556 HD3 -0.01 0.11 0.15 -0.04 3.65 3.86 2epyA9 SER 557 H -0.00 0.08 0.12 -0.55 8.46 8.12 2epyA9 SER 557 HA -0.00 -0.02 0.29 -0.75 4.49 4.01 2epyA9 SER 557 HB2 0.00 -0.07 -0.15 -0.04 3.95 3.69 2epyA9 SER 557 HB3 0.00 0.24 0.11 -0.04 3.93 4.24 2epyA9 SER 558 H -0.00 0.09 -0.07 -0.55 8.46 7.94 2epyA9 SER 558 HA -0.00 0.09 0.78 -0.75 4.49 4.60 2epyA9 SER 558 HB2 -0.01 -0.05 -0.04 -0.04 3.95 3.81 2epyA9 SER 558 HB3 -0.01 0.14 -0.24 -0.04 3.93 3.78 2epyA9 GLY 559 H -0.00 0.15 0.01 -0.55 8.43 8.04 2epyA9 GLY 559 HA2 -0.00 0.14 0.28 -0.51 4.01 3.92 2epyA9 GLY 559 HA3 -0.00 0.07 0.16 -0.51 4.01 3.73