============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 9 0.900 0.023 -4.115 -3.579 -99.200 -91.000 HIS 12 0.900 1.025 -1.598 8.236 -99.200 -91.000 TYR 20 0.840 1.671 4.217 -4.013 -99.200 -91.000 HIS 25 0.900 6.659 3.734 -4.680 -99.200 -91.000 HIS 29 0.900 3.294 4.516 2.784 -99.200 -91.000 TRP 32 1.040 7.510 9.509 5.156 -99.200 -91.000 TRP6 32 1.020 8.649 9.968 3.142 -99.200 -91.000 HIS 33 0.900 2.310 4.678 7.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A17 MET 1 HA 0.00 -0.04 0.18 -0.75 4.52 3.91 1va1A17 MET 1 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 1va1A17 MET 1 HB3 0.00 -0.03 -0.03 -0.04 2.03 1.94 1va1A17 MET 1 HG2 0.00 -0.00 -0.00 -0.04 2.63 2.58 1va1A17 MET 1 HG3 0.00 -0.00 0.01 -0.04 2.56 2.53 1va1A17 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1va1A17 ASP 530 H 0.00 0.15 0.05 -0.55 8.40 8.06 1va1A17 ASP 530 HA 0.00 0.13 0.67 -0.75 4.63 4.68 1va1A17 ASP 530 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 1va1A17 ASP 530 HB3 0.00 0.01 0.01 -0.04 2.70 2.68 1va1A17 PRO 531 HA 0.00 0.09 0.33 -0.51 4.44 4.35 1va1A17 PRO 531 HB2 0.00 -0.13 0.03 -0.04 2.28 2.15 1va1A17 PRO 531 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1va1A17 PRO 531 HG2 0.00 -0.00 0.05 -0.04 2.03 2.04 1va1A17 PRO 531 HG3 0.00 0.09 0.08 -0.04 2.03 2.15 1va1A17 PRO 531 HD2 0.00 0.03 0.17 -0.04 3.68 3.83 1va1A17 PRO 531 HD3 0.00 0.32 0.30 -0.04 3.65 4.23 1va1A17 GLY 532 H 0.00 0.10 -0.18 -0.55 8.43 7.80 1va1A17 GLY 532 HA2 0.00 0.04 0.26 -0.51 4.01 3.80 1va1A17 GLY 532 HA3 0.01 0.19 0.77 -0.51 4.01 4.47 1va1A17 LYS 533 H 0.01 0.27 -0.03 -0.55 8.42 8.12 1va1A17 LYS 533 HA 0.01 0.12 0.73 -0.75 4.32 4.42 1va1A17 LYS 533 HB2 0.01 -0.00 -0.24 -0.04 1.87 1.60 1va1A17 LYS 533 HB3 0.01 -0.01 -0.12 -0.04 1.79 1.64 1va1A17 LYS 533 HG2 0.01 -0.06 0.10 -0.04 1.46 1.47 1va1A17 LYS 533 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1va1A17 LYS 533 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 1va1A17 LYS 533 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.51 1va1A17 LYS 533 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1va1A17 LYS 533 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1va1A17 LYS 534 H 0.01 0.17 0.09 -0.55 8.42 8.13 1va1A17 LYS 534 HA 0.00 0.09 0.63 -0.75 4.32 4.29 1va1A17 LYS 534 HB2 0.00 -0.00 0.10 -0.04 1.87 1.93 1va1A17 LYS 534 HB3 -0.00 0.05 -0.05 -0.04 1.79 1.75 1va1A17 LYS 534 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.43 1va1A17 LYS 534 HG3 0.00 -0.03 -0.10 -0.04 1.46 1.29 1va1A17 LYS 534 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1va1A17 LYS 534 HD3 0.00 0.01 0.05 -0.04 1.68 1.69 1va1A17 LYS 534 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1va1A17 LYS 534 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1va1A17 LYS 535 H 0.00 0.17 0.16 -0.55 8.42 8.21 1va1A17 LYS 535 HA 0.04 0.08 0.59 -0.75 4.32 4.27 1va1A17 LYS 535 HB2 0.01 -0.01 0.21 -0.04 1.87 2.04 1va1A17 LYS 535 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 1va1A17 LYS 535 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 1va1A17 LYS 535 HG3 0.05 0.01 -0.02 -0.04 1.46 1.47 1va1A17 LYS 535 HD2 0.02 0.02 0.06 -0.04 1.69 1.74 1va1A17 LYS 535 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1va1A17 LYS 535 HE2 0.03 -0.02 -0.19 -0.04 2.99 2.76 1va1A17 LYS 535 HE3 0.02 0.10 -0.07 -0.04 2.99 2.99 1va1A17 GLN 536 H 0.05 0.30 0.24 -0.55 8.47 8.51 1va1A17 GLN 536 HA -0.19 0.18 0.61 -0.75 4.36 4.21 1va1A17 GLN 536 HB2 0.00 0.00 -0.14 -0.04 2.15 1.98 1va1A17 GLN 536 HB3 -0.04 -0.05 -0.12 -0.04 2.02 1.76 1va1A17 GLN 536 HG2 -0.05 0.19 -0.25 -0.04 2.40 2.25 1va1A17 GLN 536 HG3 -0.02 -0.08 -0.73 -0.04 2.39 1.52 1va1A17 GLN 536 HE21 -0.03 0.02 -0.10 -0.04 6.97 6.82 1va1A17 GLN 536 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.56 1va1A17 HIS 537 H -0.11 0.38 0.06 -0.55 8.41 8.20 1va1A17 HIS 537 HA 0.05 0.19 0.97 -0.75 4.63 5.08 1va1A17 HIS 537 HB2 0.11 -0.15 0.16 -0.04 3.26 3.34 1va1A17 HIS 537 HB3 0.09 0.00 -0.00 -0.04 3.20 3.25 1va1A17 HIS 537 HD2 0.13 -0.03 -0.84 -0.04 6.97 6.18 1va1A17 HIS 537 HE1 0.04 0.01 -0.15 -0.04 7.75 7.61 1va1A17 ILE 538 H 0.11 0.25 0.07 -0.55 8.25 8.12 1va1A17 ILE 538 HA 0.03 0.00 0.70 -0.75 4.18 4.16 1va1A17 ILE 538 HB 0.04 0.05 -0.07 -0.04 1.89 1.87 1va1A17 ILE 538 HG12 0.04 0.01 -0.13 -0.04 1.49 1.37 1va1A17 ILE 538 HG13 0.02 0.07 -0.07 -0.04 1.21 1.19 1va1A17 ILE 538 HG23 0.00 0.05 -0.06 -0.04 0.93 0.88 1va1A17 ILE 538 HD13 -0.00 -0.00 -0.21 -0.04 0.88 0.62 1va1A17 CYS 539 H 0.02 0.08 0.08 -0.55 8.50 8.13 1va1A17 CYS 539 HA 0.08 0.04 0.49 -0.75 4.58 4.43 1va1A17 CYS 539 HB2 0.06 -0.17 0.11 -0.04 2.97 2.92 1va1A17 CYS 539 HB3 -0.04 0.21 0.04 -0.04 2.97 3.15 1va1A17 HIS 540 H 0.18 0.14 0.20 -0.55 8.41 8.39 1va1A17 HIS 540 HA -0.02 0.09 0.30 -0.75 4.63 4.25 1va1A17 HIS 540 HB2 -0.04 0.03 0.05 -0.04 3.26 3.27 1va1A17 HIS 540 HB3 -0.03 0.03 0.12 -0.04 3.20 3.28 1va1A17 HIS 540 HD2 -0.06 -0.01 0.11 -0.04 6.97 6.96 1va1A17 HIS 540 HE1 -0.09 0.04 -0.03 -0.04 7.75 7.62 1va1A17 ILE 541 H -0.74 -0.06 -0.37 -0.55 8.25 6.53 1va1A17 ILE 541 HA -0.19 0.12 0.62 -0.75 4.18 3.97 1va1A17 ILE 541 HB -0.51 -0.09 0.01 -0.04 1.89 1.26 1va1A17 ILE 541 HG12 -0.31 0.08 -0.04 -0.04 1.49 1.19 1va1A17 ILE 541 HG13 -1.14 -0.08 -0.11 -0.04 1.21 -0.16 1va1A17 ILE 541 HG23 -0.10 0.04 -0.13 -0.04 0.93 0.70 1va1A17 ILE 541 HD13 -1.15 -0.01 -0.00 -0.04 0.88 -0.32 1va1A17 GLN 542 H -0.06 0.15 0.14 -0.55 8.47 8.15 1va1A17 GLN 542 HA -0.03 0.06 0.38 -0.75 4.36 4.01 1va1A17 GLN 542 HB2 -0.01 0.03 0.04 -0.04 2.15 2.17 1va1A17 GLN 542 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 1va1A17 GLN 542 HG2 -0.02 -0.07 0.20 -0.04 2.40 2.46 1va1A17 GLN 542 HG3 -0.01 0.02 0.08 -0.04 2.39 2.44 1va1A17 GLN 542 HE21 -0.00 0.00 0.04 -0.04 6.97 6.97 1va1A17 GLN 542 HE22 -0.00 0.00 0.04 -0.04 7.69 7.69 1va1A17 GLY 543 H -0.02 0.23 0.18 -0.55 8.43 8.27 1va1A17 GLY 543 HA2 -0.00 0.01 0.38 -0.51 4.01 3.88 1va1A17 GLY 543 HA3 0.01 0.09 0.58 -0.51 4.01 4.18 1va1A17 CYS 544 H 0.04 0.20 0.03 -0.55 8.50 8.23 1va1A17 CYS 544 HA 0.02 0.12 0.39 -0.75 4.58 4.36 1va1A17 CYS 544 HB2 0.24 0.07 0.14 -0.04 2.97 3.38 1va1A17 CYS 544 HB3 0.12 -0.12 0.14 -0.04 2.97 3.07 1va1A17 GLY 545 H -0.04 0.02 0.13 -0.55 8.43 7.99 1va1A17 GLY 545 HA2 -0.05 -0.08 0.34 -0.51 4.01 3.71 1va1A17 GLY 545 HA3 -0.06 0.25 0.60 -0.51 4.01 4.29 1va1A17 LYS 546 H -0.17 -0.01 0.21 -0.55 8.42 7.90 1va1A17 LYS 546 HA -0.31 0.24 0.70 -0.75 4.32 4.19 1va1A17 LYS 546 HB2 -1.15 0.06 -0.02 -0.04 1.87 0.72 1va1A17 LYS 546 HB3 -0.49 0.02 0.07 -0.04 1.79 1.35 1va1A17 LYS 546 HG2 -0.40 -0.11 0.11 -0.04 1.46 1.02 1va1A17 LYS 546 HG3 -0.79 0.03 -0.04 -0.04 1.46 0.61 1va1A17 LYS 546 HD2 -0.96 0.08 0.03 -0.04 1.69 0.80 1va1A17 LYS 546 HD3 -0.26 -0.11 0.13 -0.04 1.68 1.40 1va1A17 LYS 546 HE2 0.43 0.04 0.05 -0.04 2.99 3.47 1va1A17 LYS 546 HE3 0.01 -0.14 0.13 -0.04 2.99 2.95 1va1A17 VAL 547 H -0.20 -0.10 0.08 -0.55 8.24 7.46 1va1A17 VAL 547 HA -0.07 0.21 0.30 -0.75 4.13 3.81 1va1A17 VAL 547 HB -0.12 0.23 -0.13 -0.04 2.12 2.06 1va1A17 VAL 547 HG13 -0.06 -0.02 -0.11 -0.04 0.97 0.75 1va1A17 VAL 547 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.66 1va1A17 TYR 548 H 0.01 0.26 0.16 -0.55 8.29 8.16 1va1A17 TYR 548 HA -0.06 0.26 0.85 -0.75 4.56 4.86 1va1A17 TYR 548 HB2 0.08 0.00 0.05 -0.04 3.06 3.14 1va1A17 TYR 548 HB3 0.07 -0.11 0.06 -0.04 2.98 2.96 1va1A17 TYR 548 HD2 -0.06 0.01 -0.03 -0.04 7.15 7.02 1va1A17 TYR 548 HE2 -0.27 0.03 -0.03 -0.04 6.85 6.54 1va1A17 GLY 549 H 0.09 0.15 0.18 -0.55 8.43 8.32 1va1A17 GLY 549 HA2 -0.38 0.21 0.65 -0.51 4.01 3.98 1va1A17 GLY 549 HA3 -0.07 0.08 0.32 -0.51 4.01 3.83 1va1A17 LYS 550 H 0.09 0.03 0.01 -0.55 8.42 8.00 1va1A17 LYS 550 HA 0.18 0.24 0.89 -0.75 4.32 4.87 1va1A17 LYS 550 HB2 0.04 0.07 0.08 -0.04 1.87 2.02 1va1A17 LYS 550 HB3 0.06 -0.12 0.07 -0.04 1.79 1.76 1va1A17 LYS 550 HG2 -0.00 0.07 0.02 -0.04 1.46 1.50 1va1A17 LYS 550 HG3 0.05 -0.17 0.08 -0.04 1.46 1.38 1va1A17 LYS 550 HD2 0.06 0.08 -0.03 -0.04 1.69 1.75 1va1A17 LYS 550 HD3 0.02 0.05 -0.00 -0.04 1.68 1.70 1va1A17 LYS 550 HE2 0.02 0.05 0.02 -0.04 2.99 3.03 1va1A17 LYS 550 HE3 0.04 -0.09 0.06 -0.04 2.99 2.95 1va1A17 THR 551 H 0.21 0.29 0.15 -0.55 8.28 8.38 1va1A17 THR 551 HA 0.08 0.12 0.43 -0.75 4.39 4.27 1va1A17 THR 551 HB -0.06 0.04 0.04 -0.04 4.32 4.29 1va1A17 THR 551 HG23 -0.35 0.04 -0.00 -0.04 1.22 0.87 1va1A17 SER 552 H 0.07 0.11 -0.14 -0.55 8.46 7.95 1va1A17 SER 552 HA 0.04 0.12 0.36 -0.75 4.49 4.26 1va1A17 SER 552 HB2 -0.02 0.08 0.04 -0.04 3.95 4.01 1va1A17 SER 552 HB3 0.01 0.04 0.09 -0.04 3.93 4.04 1va1A17 HIS 553 H 0.14 0.18 -0.56 -0.55 8.41 7.63 1va1A17 HIS 553 HA 0.02 0.12 0.50 -0.75 4.63 4.53 1va1A17 HIS 553 HB2 -0.11 -0.00 0.08 -0.04 3.26 3.19 1va1A17 HIS 553 HB3 -0.09 0.03 -0.06 -0.04 3.20 3.04 1va1A17 HIS 553 HD2 -0.48 -0.02 0.02 -0.04 6.97 6.44 1va1A17 HIS 553 HE1 -0.04 0.04 -0.00 -0.04 7.75 7.70 1va1A17 LEU 554 H 0.22 0.28 -0.27 -0.55 8.37 8.05 1va1A17 LEU 554 HA 0.33 0.01 0.41 -0.75 4.35 4.34 1va1A17 LEU 554 HB2 0.14 0.11 0.23 -0.04 1.64 2.08 1va1A17 LEU 554 HB3 0.11 0.03 -0.04 -0.04 1.64 1.70 1va1A17 LEU 554 HG 0.27 -0.05 0.02 -0.04 1.64 1.84 1va1A17 LEU 554 HD13 0.31 -0.01 -0.05 -0.04 0.93 1.14 1va1A17 LEU 554 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 1va1A17 ARG 555 H 0.13 0.32 -0.34 -0.55 8.46 8.01 1va1A17 ARG 555 HA 0.08 0.07 0.41 -0.75 4.34 4.15 1va1A17 ARG 555 HB2 0.05 0.01 0.07 -0.04 1.90 1.99 1va1A17 ARG 555 HB3 0.06 0.01 0.11 -0.04 1.80 1.93 1va1A17 ARG 555 HG2 0.09 0.04 0.13 -0.04 1.67 1.89 1va1A17 ARG 555 HG3 0.07 -0.02 -0.20 -0.04 1.67 1.48 1va1A17 ARG 555 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 1va1A17 ARG 555 HD3 0.03 -0.08 0.08 -0.04 3.22 3.21 1va1A17 ALA 556 H 0.18 0.24 -0.23 -0.55 8.40 8.05 1va1A17 ALA 556 HA 0.15 0.11 0.53 -0.75 4.34 4.38 1va1A17 ALA 556 HB3 0.23 0.02 0.08 -0.04 1.41 1.70 1va1A17 HIS 557 H 0.33 0.42 -0.16 -0.55 8.41 8.44 1va1A17 HIS 557 HA 0.27 0.08 0.50 -0.75 4.63 4.73 1va1A17 HIS 557 HB2 0.15 0.01 0.07 -0.04 3.26 3.46 1va1A17 HIS 557 HB3 0.20 0.02 0.14 -0.04 3.20 3.53 1va1A17 HIS 557 HD2 0.17 -0.02 -0.05 -0.04 6.97 7.03 1va1A17 HIS 557 HE1 -0.14 0.03 0.01 -0.04 7.75 7.60 1va1A17 LEU 558 H 0.18 0.52 -0.23 -0.55 8.37 8.30 1va1A17 LEU 558 HA 0.07 -0.03 0.45 -0.75 4.35 4.09 1va1A17 LEU 558 HB2 0.10 0.25 0.23 -0.04 1.64 2.18 1va1A17 LEU 558 HB3 0.08 0.04 -0.03 -0.04 1.64 1.69 1va1A17 LEU 558 HG 0.16 -0.07 0.08 -0.04 1.64 1.77 1va1A17 LEU 558 HD13 0.08 0.01 -0.01 -0.04 0.93 0.97 1va1A17 LEU 558 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1va1A17 ARG 559 H 0.14 0.29 -0.33 -0.55 8.46 8.00 1va1A17 ARG 559 HA 0.06 0.06 0.38 -0.75 4.34 4.08 1va1A17 ARG 559 HB2 0.00 -0.00 0.08 -0.04 1.90 1.94 1va1A17 ARG 559 HB3 0.06 0.03 0.14 -0.04 1.80 1.99 1va1A17 ARG 559 HG2 0.11 -0.03 0.14 -0.04 1.67 1.85 1va1A17 ARG 559 HG3 0.18 -0.03 -0.01 -0.04 1.67 1.77 1va1A17 ARG 559 HD2 -0.20 -0.00 -0.28 -0.04 3.22 2.69 1va1A17 ARG 559 HD3 -0.07 -0.04 -0.03 -0.04 3.22 3.03 1va1A17 TRP 560 H 0.30 0.19 -0.60 -0.55 7.97 7.32 1va1A17 TRP 560 HA -0.01 0.03 0.37 -0.75 4.62 4.26 1va1A17 TRP 560 HB2 0.05 0.05 0.14 -0.04 3.23 3.43 1va1A17 TRP 560 HB3 -0.12 -0.00 0.01 -0.04 3.23 3.08 1va1A17 TRP 560 HD1 -0.06 -0.01 -0.06 -0.04 7.22 7.05 1va1A17 TRP 560 HE1 -0.01 -0.03 0.00 -0.04 10.20 10.12 1va1A17 TRP 560 HE3 0.08 0.09 0.00 -0.04 7.59 7.72 1va1A17 TRP 560 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 1va1A17 TRP 560 HZ3 0.05 -0.01 -0.02 -0.04 7.13 7.10 1va1A17 TRP 560 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 1va1A17 HIS 561 H 0.17 0.27 -0.12 -0.55 8.41 8.19 1va1A17 HIS 561 HA 0.09 -0.00 0.35 -0.75 4.63 4.32 1va1A17 HIS 561 HB2 -0.02 0.13 0.18 -0.04 3.26 3.52 1va1A17 HIS 561 HB3 -0.00 -0.03 -0.02 -0.04 3.20 3.10 1va1A17 HIS 561 HD2 -0.68 0.11 -0.01 -0.04 6.97 6.34 1va1A17 HIS 561 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 1va1A17 THR 562 H 0.14 0.41 -0.25 -0.55 8.28 8.04 1va1A17 THR 562 HA 0.07 0.03 0.58 -0.75 4.39 4.32 1va1A17 THR 562 HB 0.07 -0.07 0.06 -0.04 4.32 4.34 1va1A17 THR 562 HG23 0.05 0.02 0.10 -0.04 1.22 1.35 1va1A17 GLY 563 H 0.04 0.29 0.08 -0.55 8.43 8.29 1va1A17 GLY 563 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.81 1va1A17 GLY 563 HA3 -0.03 0.16 0.88 -0.51 4.01 4.51 1va1A17 GLU 564 H -0.06 0.21 -0.04 -0.55 8.60 8.16 1va1A17 GLU 564 HA -0.02 -0.03 0.35 -0.75 4.29 3.85 1va1A17 GLU 564 HB2 0.05 0.22 -0.13 -0.04 2.09 2.18 1va1A17 GLU 564 HB3 0.07 -0.17 0.10 -0.04 1.99 1.95 1va1A17 GLU 564 HG2 0.23 -0.00 0.02 -0.04 2.34 2.55 1va1A17 GLU 564 HG3 0.10 0.18 -0.11 -0.04 2.34 2.47 1va1A17 ARG 565 H 0.04 0.08 0.06 -0.55 8.46 8.08 1va1A17 ARG 565 HA -0.00 0.28 0.63 -0.75 4.34 4.48 1va1A17 ARG 565 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 1va1A17 ARG 565 HB3 -0.01 0.01 0.05 -0.04 1.80 1.80 1va1A17 ARG 565 HG2 -0.04 0.18 -0.13 -0.04 1.67 1.64 1va1A17 ARG 565 HG3 -0.08 -0.06 -0.38 -0.04 1.67 1.10 1va1A17 ARG 565 HD2 -0.07 -0.02 -0.06 -0.04 3.22 3.02 1va1A17 ARG 565 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10