============================================================================= 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 -5.352 -3.691 3.271 -99.200 -91.000 PHE 20 1.000 -4.166 -4.790 -5.340 -99.200 -91.000 PHE 22 1.000 -2.248 -12.058 2.078 -99.200 -91.000 HIS 29 0.900 -2.644 -1.419 -8.288 -99.200 -91.000 HIS 33 0.900 -2.615 4.027 -8.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epyA6 GLY 518 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2epyA6 GLY 518 HA3 -0.00 -0.09 0.23 -0.51 4.01 3.63 2epyA6 SER 519 H -0.00 0.09 0.11 -0.55 8.46 8.11 2epyA6 SER 519 HA -0.00 0.17 0.92 -0.75 4.49 4.83 2epyA6 SER 519 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.94 2epyA6 SER 519 HB3 -0.00 0.07 0.07 -0.04 3.93 4.02 2epyA6 SER 520 H -0.00 0.12 0.16 -0.55 8.46 8.18 2epyA6 SER 520 HA -0.00 0.16 0.78 -0.75 4.49 4.67 2epyA6 SER 520 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.98 2epyA6 SER 520 HB3 -0.00 0.06 0.08 -0.04 3.93 4.02 2epyA6 GLY 521 H -0.01 0.10 0.09 -0.55 8.43 8.07 2epyA6 GLY 521 HA2 -0.01 0.22 0.83 -0.51 4.01 4.54 2epyA6 GLY 521 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.84 2epyA6 SER 522 H -0.01 0.13 0.14 -0.55 8.46 8.17 2epyA6 SER 522 HA -0.01 0.02 0.31 -0.75 4.49 4.06 2epyA6 SER 522 HB2 -0.01 0.18 -0.18 -0.04 3.95 3.90 2epyA6 SER 522 HB3 -0.01 -0.01 0.20 -0.04 3.93 4.07 2epyA6 SER 523 H -0.01 0.02 -0.13 -0.55 8.46 7.80 2epyA6 SER 523 HA -0.01 0.16 0.74 -0.75 4.49 4.63 2epyA6 SER 523 HB2 -0.01 0.03 -0.03 -0.04 3.95 3.91 2epyA6 SER 523 HB3 -0.01 0.09 -0.10 -0.04 3.93 3.88 2epyA6 GLY 524 H -0.01 0.19 0.04 -0.55 8.43 8.10 2epyA6 GLY 524 HA2 -0.01 0.12 0.48 -0.51 4.01 4.09 2epyA6 GLY 524 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 2epyA6 GLU 525 H -0.01 0.22 0.15 -0.55 8.60 8.41 2epyA6 GLU 525 HA -0.01 0.21 0.81 -0.75 4.29 4.54 2epyA6 GLU 525 HB2 -0.01 0.09 -0.14 -0.04 2.09 1.99 2epyA6 GLU 525 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.91 2epyA6 GLU 525 HG2 -0.02 0.04 -0.07 -0.04 2.34 2.25 2epyA6 GLU 525 HG3 -0.02 -0.10 -0.29 -0.04 2.34 1.89 2epyA6 LYS 526 H -0.01 0.25 -0.01 -0.55 8.42 8.09 2epyA6 LYS 526 HA -0.00 0.14 0.84 -0.75 4.32 4.55 2epyA6 LYS 526 HB2 -0.01 0.05 0.08 -0.04 1.87 1.96 2epyA6 LYS 526 HB3 0.01 -0.02 -0.11 -0.04 1.79 1.63 2epyA6 LYS 526 HG2 -0.02 0.03 -0.19 -0.04 1.46 1.24 2epyA6 LYS 526 HG3 -0.01 -0.05 -0.32 -0.04 1.46 1.03 2epyA6 LYS 526 HD2 -0.00 0.01 -0.08 -0.04 1.69 1.58 2epyA6 LYS 526 HD3 -0.00 0.01 -0.13 -0.04 1.68 1.52 2epyA6 LYS 526 HE2 -0.02 -0.00 -0.11 -0.04 2.99 2.81 2epyA6 LYS 526 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 2epyA6 LEU 527 H 0.01 0.19 -0.14 -0.55 8.37 7.88 2epyA6 LEU 527 HA -0.06 0.06 0.32 -0.75 4.35 3.92 2epyA6 LEU 527 HB2 0.14 0.05 -0.00 -0.04 1.64 1.79 2epyA6 LEU 527 HB3 0.04 0.03 0.07 -0.04 1.64 1.74 2epyA6 LEU 527 HG 0.01 -0.08 0.07 -0.04 1.64 1.60 2epyA6 LEU 527 HD13 -0.05 -0.03 0.12 -0.04 0.93 0.93 2epyA6 LEU 527 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2epyA6 HIS 528 H 0.15 -0.02 -0.43 -0.55 8.41 7.58 2epyA6 HIS 528 HA 0.06 0.21 0.84 -0.75 4.63 4.98 2epyA6 HIS 528 HB2 0.14 0.30 0.00 -0.04 3.26 3.66 2epyA6 HIS 528 HB3 0.11 -0.03 -0.01 -0.04 3.20 3.23 2epyA6 HIS 528 HD2 0.01 0.06 -0.38 -0.04 6.97 6.62 2epyA6 HIS 528 HE1 0.02 -0.00 0.01 -0.04 7.75 7.74 2epyA6 GLU 529 H 0.07 0.24 0.05 -0.55 8.60 8.41 2epyA6 GLU 529 HA 0.14 0.29 1.03 -0.75 4.29 5.00 2epyA6 GLU 529 HB2 0.04 -0.02 -0.03 -0.04 2.09 2.04 2epyA6 GLU 529 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.97 2epyA6 GLU 529 HG2 0.07 -0.04 -0.05 -0.04 2.34 2.28 2epyA6 GLU 529 HG3 0.03 0.04 -0.09 -0.04 2.34 2.29 2epyA6 CYS 530 H 0.16 0.67 0.26 -0.55 8.50 9.04 2epyA6 CYS 530 HA 0.16 0.17 0.71 -0.75 4.58 4.87 2epyA6 CYS 530 HB2 0.39 0.11 0.08 -0.04 2.97 3.51 2epyA6 CYS 530 HB3 0.25 -0.45 0.33 -0.04 2.97 3.06 2epyA6 ASN 531 H 0.07 0.25 0.13 -0.55 8.53 8.42 2epyA6 ASN 531 HA 0.02 0.17 0.48 -0.75 4.76 4.67 2epyA6 ASN 531 HB2 0.03 0.02 0.10 -0.04 2.88 2.99 2epyA6 ASN 531 HB3 0.01 0.02 0.15 -0.04 2.79 2.93 2epyA6 ASN 531 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.93 2epyA6 ASN 531 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 2epyA6 ASN 532 H 0.00 -0.01 -0.92 -0.55 8.53 7.05 2epyA6 ASN 532 HA -0.15 0.27 0.85 -0.75 4.76 4.97 2epyA6 ASN 532 HB2 -0.39 -0.17 -0.02 -0.04 2.88 2.26 2epyA6 ASN 532 HB3 -1.27 0.08 -0.08 -0.04 2.79 1.49 2epyA6 ASN 532 HD21 -0.45 0.03 -0.03 -0.04 7.03 6.53 2epyA6 ASN 532 HD22 -0.10 0.03 -0.05 -0.04 7.74 7.58 2epyA6 CYS 533 H 0.04 -0.16 0.09 -0.55 8.50 7.93 2epyA6 CYS 533 HA 0.04 0.30 0.92 -0.75 4.58 5.08 2epyA6 CYS 533 HB2 0.17 0.08 -0.01 -0.04 2.97 3.17 2epyA6 CYS 533 HB3 0.34 0.06 -0.02 -0.04 2.97 3.31 2epyA6 GLY 534 H 0.13 -0.22 0.26 -0.55 8.43 8.05 2epyA6 GLY 534 HA2 0.05 0.12 0.35 -0.51 4.01 4.02 2epyA6 GLY 534 HA3 0.03 0.26 0.98 -0.51 4.01 4.78 2epyA6 LYS 535 H 0.13 -0.16 0.30 -0.55 8.42 8.13 2epyA6 LYS 535 HA -0.08 0.29 0.84 -0.75 4.32 4.61 2epyA6 LYS 535 HB2 0.05 -0.10 0.13 -0.04 1.87 1.90 2epyA6 LYS 535 HB3 -0.40 0.03 0.09 -0.04 1.79 1.47 2epyA6 LYS 535 HG2 -0.13 0.09 0.03 -0.04 1.46 1.40 2epyA6 LYS 535 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.34 2epyA6 LYS 535 HD2 -0.42 -0.01 -0.01 -0.04 1.69 1.21 2epyA6 LYS 535 HD3 -0.43 0.01 0.02 -0.04 1.68 1.24 2epyA6 LYS 535 HE2 -0.03 0.02 0.00 -0.04 2.99 2.93 2epyA6 LYS 535 HE3 -0.09 0.02 0.01 -0.04 2.99 2.88 2epyA6 ALA 536 H -0.43 0.25 0.21 -0.55 8.40 7.88 2epyA6 ALA 536 HA 0.07 0.35 0.93 -0.75 4.34 4.94 2epyA6 ALA 536 HB3 -0.06 0.00 -0.08 -0.04 1.41 1.23 2epyA6 PHE 537 H 0.29 0.80 0.20 -0.55 8.34 9.08 2epyA6 PHE 537 HA 0.04 0.15 0.95 -0.75 4.62 5.00 2epyA6 PHE 537 HB2 0.06 0.09 0.23 -0.04 3.15 3.49 2epyA6 PHE 537 HB3 0.06 -0.09 0.09 -0.04 3.06 3.08 2epyA6 PHE 537 HD2 0.02 0.06 -0.14 -0.04 7.28 7.18 2epyA6 PHE 537 HE2 -0.14 -0.01 -0.11 -0.04 7.38 7.08 2epyA6 PHE 537 HZ -1.06 0.03 -0.05 -0.04 7.32 6.20 2epyA6 SER 538 H 0.09 0.24 0.08 -0.55 8.46 8.32 2epyA6 SER 538 HA 0.06 -0.04 0.35 -0.75 4.49 4.10 2epyA6 SER 538 HB2 0.13 -0.02 0.07 -0.04 3.95 4.09 2epyA6 SER 538 HB3 -0.04 0.04 0.07 -0.04 3.93 3.96 2epyA6 PHE 539 H 0.31 -0.06 -0.64 -0.55 8.34 7.40 2epyA6 PHE 539 HA 0.01 0.18 0.81 -0.75 4.62 4.87 2epyA6 PHE 539 HB2 0.04 -0.00 0.05 -0.04 3.15 3.19 2epyA6 PHE 539 HB3 -0.02 -0.17 -0.04 -0.04 3.06 2.79 2epyA6 PHE 539 HD2 0.01 -0.07 0.00 -0.04 7.28 7.19 2epyA6 PHE 539 HE2 0.01 0.03 -0.01 -0.04 7.38 7.38 2epyA6 PHE 539 HZ 0.01 0.04 -0.01 -0.04 7.32 7.33 2epyA6 LYS 540 H -0.08 0.17 0.17 -0.55 8.42 8.13 2epyA6 LYS 540 HA -1.22 0.17 0.44 -0.75 4.32 2.95 2epyA6 LYS 540 HB2 -0.48 0.10 0.12 -0.04 1.87 1.57 2epyA6 LYS 540 HB3 -0.13 -0.09 0.19 -0.04 1.79 1.73 2epyA6 LYS 540 HG2 -0.10 -0.01 -0.19 -0.04 1.46 1.12 2epyA6 LYS 540 HG3 -0.24 0.01 -0.02 -0.04 1.46 1.17 2epyA6 LYS 540 HD2 0.12 0.03 -0.01 -0.04 1.69 1.80 2epyA6 LYS 540 HD3 0.18 0.03 0.02 -0.04 1.68 1.87 2epyA6 LYS 540 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 2epyA6 LYS 540 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2epyA6 SER 541 H -0.01 0.12 0.03 -0.55 8.46 8.05 2epyA6 SER 541 HA -0.06 0.10 0.32 -0.75 4.49 4.10 2epyA6 SER 541 HB2 0.00 -0.07 0.09 -0.04 3.95 3.93 2epyA6 SER 541 HB3 -0.04 0.08 -0.05 -0.04 3.93 3.88 2epyA6 GLN 542 H 0.02 0.02 -0.41 -0.55 8.47 7.54 2epyA6 GLN 542 HA -0.07 0.07 0.30 -0.75 4.36 3.90 2epyA6 GLN 542 HB2 0.17 0.13 0.05 -0.04 2.15 2.46 2epyA6 GLN 542 HB3 0.17 0.05 -0.01 -0.04 2.02 2.18 2epyA6 GLN 542 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 2epyA6 GLN 542 HG3 0.07 -0.09 -0.01 -0.04 2.39 2.31 2epyA6 GLN 542 HE21 -0.20 0.02 -0.01 -0.04 6.97 6.74 2epyA6 GLN 542 HE22 0.02 0.04 0.00 -0.04 7.69 7.71 2epyA6 LEU 543 H -0.15 0.42 -0.13 -0.55 8.37 7.97 2epyA6 LEU 543 HA -1.58 -0.04 0.32 -0.75 4.35 2.30 2epyA6 LEU 543 HB2 0.10 0.04 0.09 -0.04 1.64 1.83 2epyA6 LEU 543 HB3 -0.09 0.19 0.16 -0.04 1.64 1.86 2epyA6 LEU 543 HG -0.00 -0.02 -0.36 -0.04 1.64 1.22 2epyA6 LEU 543 HD13 0.18 -0.03 -0.25 -0.04 0.93 0.79 2epyA6 LEU 543 HD23 0.21 -0.01 -0.23 -0.04 0.89 0.82 2epyA6 ILE 544 H -0.15 0.50 -0.21 -0.55 8.25 7.84 2epyA6 ILE 544 HA -0.05 -0.02 0.36 -0.75 4.18 3.70 2epyA6 ILE 544 HB -0.07 0.15 0.12 -0.04 1.89 2.05 2epyA6 ILE 544 HG12 -0.02 -0.02 -0.00 -0.04 1.49 1.41 2epyA6 ILE 544 HG13 -0.07 0.17 0.00 -0.04 1.21 1.27 2epyA6 ILE 544 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 2epyA6 ILE 544 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.68 2epyA6 ILE 545 H -0.14 0.56 -0.18 -0.55 8.25 7.94 2epyA6 ILE 545 HA -0.07 0.02 0.44 -0.75 4.18 3.81 2epyA6 ILE 545 HB -0.09 0.13 0.16 -0.04 1.89 2.05 2epyA6 ILE 545 HG12 -0.05 -0.03 -0.01 -0.04 1.49 1.36 2epyA6 ILE 545 HG13 -0.07 0.21 -0.01 -0.04 1.21 1.29 2epyA6 ILE 545 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.79 2epyA6 ILE 545 HD13 -0.05 -0.04 -0.10 -0.04 0.88 0.65 2epyA6 HIS 546 H -0.22 0.51 -0.08 -0.55 8.41 8.07 2epyA6 HIS 546 HA -0.10 0.08 0.49 -0.75 4.63 4.34 2epyA6 HIS 546 HB2 -0.11 -0.02 0.05 -0.04 3.26 3.15 2epyA6 HIS 546 HB3 -0.80 0.08 0.17 -0.04 3.20 2.61 2epyA6 HIS 546 HD2 0.09 -0.01 -0.07 -0.04 6.97 6.94 2epyA6 HIS 546 HE1 0.10 0.06 -0.04 -0.04 7.75 7.82 2epyA6 GLN 547 H -0.09 0.77 0.05 -0.55 8.47 8.66 2epyA6 GLN 547 HA -0.05 -0.06 0.32 -0.75 4.36 3.82 2epyA6 GLN 547 HB2 -0.02 0.20 0.10 -0.04 2.15 2.39 2epyA6 GLN 547 HB3 0.05 -0.05 0.03 -0.04 2.02 2.01 2epyA6 GLN 547 HG2 0.18 -0.11 0.03 -0.04 2.40 2.46 2epyA6 GLN 547 HG3 0.13 0.07 0.02 -0.04 2.39 2.57 2epyA6 GLN 547 HE21 0.11 -0.18 0.02 -0.04 6.97 6.89 2epyA6 GLN 547 HE22 0.07 0.05 -0.02 -0.04 7.69 7.76 2epyA6 ARG 548 H -0.14 0.25 -1.13 -0.55 8.46 6.89 2epyA6 ARG 548 HA -0.07 -0.05 0.34 -0.75 4.34 3.81 2epyA6 ARG 548 HB2 -0.10 0.21 0.12 -0.04 1.90 2.09 2epyA6 ARG 548 HB3 -0.07 -0.11 0.03 -0.04 1.80 1.61 2epyA6 ARG 548 HG2 -0.05 -0.10 0.05 -0.04 1.67 1.53 2epyA6 ARG 548 HG3 -0.07 0.17 0.16 -0.04 1.67 1.88 2epyA6 ARG 548 HD2 -0.05 0.04 0.08 -0.04 3.22 3.25 2epyA6 ARG 548 HD3 -0.04 -0.08 0.03 -0.04 3.22 3.09 2epyA6 ILE 549 H -0.33 0.72 -0.15 -0.55 8.25 7.94 2epyA6 ILE 549 HA -0.16 0.21 0.37 -0.75 4.18 3.84 2epyA6 ILE 549 HB -0.24 -0.01 0.08 -0.04 1.89 1.69 2epyA6 ILE 549 HG12 -1.03 0.16 -0.02 -0.04 1.49 0.55 2epyA6 ILE 549 HG13 -1.25 0.03 -0.33 -0.04 1.21 -0.38 2epyA6 ILE 549 HG23 -0.20 0.04 0.08 -0.04 0.93 0.81 2epyA6 ILE 549 HD13 -0.35 -0.04 -0.05 -0.04 0.88 0.40 2epyA6 HIS 550 H -0.30 0.44 -0.46 -0.55 8.41 7.55 2epyA6 HIS 550 HA -0.04 0.15 0.64 -0.75 4.63 4.63 2epyA6 HIS 550 HB2 -0.05 0.03 0.17 -0.04 3.26 3.38 2epyA6 HIS 550 HB3 -0.02 -0.01 -0.01 -0.04 3.20 3.12 2epyA6 HIS 550 HD2 -0.01 0.10 -0.11 -0.04 6.97 6.90 2epyA6 HIS 550 HE1 0.20 -0.16 -0.04 -0.04 7.75 7.71 2epyA6 THR 551 H 0.05 0.35 0.10 -0.55 8.28 8.23 2epyA6 THR 551 HA 0.02 -0.02 0.32 -0.75 4.39 3.96 2epyA6 THR 551 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 2epyA6 THR 551 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.13 2epyA6 GLY 552 H -0.02 0.21 -1.10 -0.55 8.43 6.97 2epyA6 GLY 552 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 2epyA6 GLY 552 HA3 -0.01 -0.04 0.39 -0.51 4.01 3.85 2epyA6 GLU 553 H -0.04 0.11 -0.00 -0.55 8.60 8.13 2epyA6 GLU 553 HA -0.03 -0.09 0.31 -0.75 4.29 3.73 2epyA6 GLU 553 HB2 -0.08 0.02 -0.50 -0.04 2.09 1.49 2epyA6 GLU 553 HB3 -0.05 -0.01 -0.14 -0.04 1.99 1.75 2epyA6 GLU 553 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.25 2epyA6 GLU 553 HG3 -0.05 0.04 0.00 -0.04 2.34 2.29 2epyA6 SER 554 H -0.02 0.02 0.20 -0.55 8.46 8.11 2epyA6 SER 554 HA -0.03 0.20 0.87 -0.75 4.49 4.78 2epyA6 SER 554 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 2epyA6 SER 554 HB3 -0.01 0.11 0.13 -0.04 3.93 4.13 2epyA6 GLY 555 H -0.03 0.23 0.07 -0.55 8.43 8.16 2epyA6 GLY 555 HA2 -0.01 0.19 0.80 -0.51 4.01 4.48 2epyA6 GLY 555 HA3 -0.02 -0.02 0.28 -0.51 4.01 3.74 2epyA6 PRO 556 HA 0.00 0.06 0.46 -0.51 4.44 4.45 2epyA6 PRO 556 HB2 0.00 0.01 0.13 -0.04 2.28 2.38 2epyA6 PRO 556 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2epyA6 PRO 556 HG2 -0.00 0.02 0.13 -0.04 2.03 2.14 2epyA6 PRO 556 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2epyA6 PRO 556 HD2 -0.01 0.15 0.07 -0.04 3.68 3.85 2epyA6 PRO 556 HD3 -0.01 0.09 -0.13 -0.04 3.65 3.56 2epyA6 SER 557 H 0.01 0.39 0.36 -0.55 8.46 8.67 2epyA6 SER 557 HA 0.01 0.07 0.59 -0.75 4.49 4.41 2epyA6 SER 557 HB2 0.01 0.06 -0.38 -0.04 3.95 3.59 2epyA6 SER 557 HB3 0.01 0.01 -0.11 -0.04 3.93 3.80 2epyA6 SER 558 H 0.01 0.22 0.08 -0.55 8.46 8.23 2epyA6 SER 558 HA 0.02 0.09 0.66 -0.75 4.49 4.51 2epyA6 SER 558 HB2 0.01 -0.01 0.02 -0.04 3.95 3.94 2epyA6 SER 558 HB3 0.02 0.09 -0.19 -0.04 3.93 3.80 2epyA6 GLY 559 H 0.01 0.17 0.03 -0.55 8.43 8.09 2epyA6 GLY 559 HA2 0.01 0.06 0.17 -0.51 4.01 3.73 2epyA6 GLY 559 HA3 0.01 0.27 0.78 -0.51 4.01 4.56