============================================================================= 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 -0.684 -4.363 -2.637 -99.200 -91.000 HIS 12 0.900 -5.172 -3.313 7.599 -99.200 -91.000 TYR 20 0.840 1.735 3.142 -2.849 -99.200 -91.000 HIS 25 0.900 6.129 1.906 -5.817 -99.200 -91.000 HIS 29 0.900 3.326 4.804 2.681 -99.200 -91.000 TRP 32 1.040 8.335 9.431 4.443 -99.200 -91.000 TRP6 32 1.020 7.257 11.066 5.760 -99.200 -91.000 HIS 33 0.900 2.659 5.239 7.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A14 MET 1 HA -0.00 -0.04 0.17 -0.75 4.52 3.89 1va1A14 MET 1 HB2 -0.00 -0.02 0.00 -0.04 2.15 2.09 1va1A14 MET 1 HB3 -0.00 -0.02 0.05 -0.04 2.03 2.01 1va1A14 MET 1 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.59 1va1A14 MET 1 HG3 -0.00 -0.08 0.02 -0.04 2.56 2.46 1va1A14 MET 1 HE3 0.00 -0.01 -0.14 -0.04 2.10 1.91 1va1A14 ASP 530 H -0.00 0.15 0.10 -0.55 8.40 8.10 1va1A14 ASP 530 HA 0.00 0.04 0.53 -0.75 4.63 4.45 1va1A14 ASP 530 HB2 0.00 -0.06 0.15 -0.04 2.71 2.76 1va1A14 ASP 530 HB3 0.00 0.08 0.04 -0.04 2.70 2.77 1va1A14 PRO 531 HA 0.00 0.12 0.40 -0.51 4.44 4.45 1va1A14 PRO 531 HB2 0.00 -0.06 0.10 -0.04 2.28 2.28 1va1A14 PRO 531 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1va1A14 PRO 531 HG2 0.00 0.00 0.00 -0.04 2.03 1.99 1va1A14 PRO 531 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1va1A14 PRO 531 HD2 0.00 0.04 0.22 -0.04 3.68 3.89 1va1A14 PRO 531 HD3 0.00 0.19 0.24 -0.04 3.65 4.03 1va1A14 GLY 532 H 0.00 0.06 0.09 -0.55 8.43 8.03 1va1A14 GLY 532 HA2 0.00 -0.06 0.36 -0.51 4.01 3.81 1va1A14 GLY 532 HA3 0.00 0.25 0.85 -0.51 4.01 4.61 1va1A14 LYS 533 H 0.00 0.18 0.15 -0.55 8.42 8.21 1va1A14 LYS 533 HA -0.00 0.17 0.93 -0.75 4.32 4.66 1va1A14 LYS 533 HB2 0.00 0.09 0.05 -0.04 1.87 1.97 1va1A14 LYS 533 HB3 0.00 0.00 -0.07 -0.04 1.79 1.69 1va1A14 LYS 533 HG2 0.01 -0.08 0.16 -0.04 1.46 1.51 1va1A14 LYS 533 HG3 0.01 0.06 -0.05 -0.04 1.46 1.44 1va1A14 LYS 533 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1va1A14 LYS 533 HD3 0.00 0.02 -0.03 -0.04 1.68 1.64 1va1A14 LYS 533 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1va1A14 LYS 533 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1va1A14 LYS 534 H -0.00 0.13 0.13 -0.55 8.42 8.12 1va1A14 LYS 534 HA -0.00 0.10 0.59 -0.75 4.32 4.25 1va1A14 LYS 534 HB2 -0.01 -0.00 0.04 -0.04 1.87 1.85 1va1A14 LYS 534 HB3 -0.02 0.03 0.13 -0.04 1.79 1.89 1va1A14 LYS 534 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 1va1A14 LYS 534 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 1va1A14 LYS 534 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 1va1A14 LYS 534 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1va1A14 LYS 534 HE2 -0.01 0.00 0.05 -0.04 2.99 2.99 1va1A14 LYS 534 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1va1A14 LYS 535 H -0.02 0.14 0.22 -0.55 8.42 8.21 1va1A14 LYS 535 HA -0.00 0.21 0.93 -0.75 4.32 4.70 1va1A14 LYS 535 HB2 0.02 0.04 -0.05 -0.04 1.87 1.84 1va1A14 LYS 535 HB3 0.03 -0.03 0.00 -0.04 1.79 1.75 1va1A14 LYS 535 HG2 0.09 0.08 0.04 -0.04 1.46 1.63 1va1A14 LYS 535 HG3 0.04 -0.02 0.17 -0.04 1.46 1.61 1va1A14 LYS 535 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 1va1A14 LYS 535 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 1va1A14 LYS 535 HE2 0.09 -0.00 0.02 -0.04 2.99 3.06 1va1A14 LYS 535 HE3 0.05 0.01 0.04 -0.04 2.99 3.05 1va1A14 GLN 536 H 0.01 0.21 0.20 -0.55 8.47 8.34 1va1A14 GLN 536 HA -0.21 0.25 0.95 -0.75 4.36 4.60 1va1A14 GLN 536 HB2 -0.02 -0.00 -0.02 -0.04 2.15 2.07 1va1A14 GLN 536 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.92 1va1A14 GLN 536 HG2 -0.06 -0.07 -0.01 -0.04 2.40 2.22 1va1A14 GLN 536 HG3 -0.07 0.17 -0.14 -0.04 2.39 2.31 1va1A14 GLN 536 HE21 -0.03 -0.04 -0.37 -0.04 6.97 6.48 1va1A14 GLN 536 HE22 -0.02 0.02 -0.12 -0.04 7.69 7.52 1va1A14 HIS 537 H -0.04 0.70 0.34 -0.55 8.41 8.87 1va1A14 HIS 537 HA 0.06 0.20 0.95 -0.75 4.63 5.08 1va1A14 HIS 537 HB2 0.18 -0.14 0.01 -0.04 3.26 3.26 1va1A14 HIS 537 HB3 0.09 0.03 -0.10 -0.04 3.20 3.18 1va1A14 HIS 537 HD2 0.09 -0.10 -0.58 -0.04 6.97 6.33 1va1A14 HIS 537 HE1 0.04 0.05 -0.20 -0.04 7.75 7.60 1va1A14 ILE 538 H 0.10 0.24 0.07 -0.55 8.25 8.11 1va1A14 ILE 538 HA 0.11 0.28 0.89 -0.75 4.18 4.71 1va1A14 ILE 538 HB -0.04 -0.01 -0.02 -0.04 1.89 1.78 1va1A14 ILE 538 HG12 0.01 0.14 -0.08 -0.04 1.49 1.51 1va1A14 ILE 538 HG13 0.04 -0.25 -0.38 -0.04 1.21 0.58 1va1A14 ILE 538 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.82 1va1A14 ILE 538 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.76 1va1A14 CYS 539 H 0.11 0.13 0.04 -0.55 8.50 8.23 1va1A14 CYS 539 HA 0.08 -0.00 0.33 -0.75 4.58 4.23 1va1A14 CYS 539 HB2 0.18 -0.12 0.09 -0.04 2.97 3.07 1va1A14 CYS 539 HB3 0.07 0.08 -0.07 -0.04 2.97 3.02 1va1A14 HIS 540 H 0.07 0.10 0.14 -0.55 8.41 8.18 1va1A14 HIS 540 HA 0.00 0.22 0.70 -0.75 4.63 4.80 1va1A14 HIS 540 HB2 -0.01 0.00 0.15 -0.04 3.26 3.36 1va1A14 HIS 540 HB3 -0.02 -0.02 0.20 -0.04 3.20 3.32 1va1A14 HIS 540 HD2 0.01 -0.02 0.03 -0.04 6.97 6.94 1va1A14 HIS 540 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 1va1A14 ILE 541 H 0.01 0.16 -0.60 -0.55 8.25 7.28 1va1A14 ILE 541 HA 0.02 0.23 0.89 -0.75 4.18 4.56 1va1A14 ILE 541 HB -0.04 0.07 -0.03 -0.04 1.89 1.85 1va1A14 ILE 541 HG12 -0.65 0.03 -0.09 -0.04 1.49 0.74 1va1A14 ILE 541 HG13 -0.09 -0.09 -0.03 -0.04 1.21 0.96 1va1A14 ILE 541 HG23 -0.13 0.03 -0.19 -0.04 0.93 0.59 1va1A14 ILE 541 HD13 0.14 0.02 -0.40 -0.04 0.88 0.60 1va1A14 GLN 542 H 0.03 0.18 0.08 -0.55 8.47 8.20 1va1A14 GLN 542 HA 0.04 0.12 0.51 -0.75 4.36 4.28 1va1A14 GLN 542 HB2 0.03 0.01 0.12 -0.04 2.15 2.27 1va1A14 GLN 542 HB3 0.04 0.00 0.24 -0.04 2.02 2.25 1va1A14 GLN 542 HG2 0.04 0.04 -0.10 -0.04 2.40 2.33 1va1A14 GLN 542 HG3 0.03 0.00 0.02 -0.04 2.39 2.40 1va1A14 GLN 542 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1va1A14 GLN 542 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 1va1A14 GLY 543 H 0.06 0.47 0.26 -0.55 8.43 8.68 1va1A14 GLY 543 HA2 0.07 0.04 0.37 -0.51 4.01 3.97 1va1A14 GLY 543 HA3 0.12 0.06 0.36 -0.51 4.01 4.05 1va1A14 CYS 544 H 0.12 0.17 0.08 -0.55 8.50 8.31 1va1A14 CYS 544 HA 0.11 0.22 0.87 -0.75 4.58 5.03 1va1A14 CYS 544 HB2 0.28 -0.00 0.08 -0.04 2.97 3.29 1va1A14 CYS 544 HB3 0.22 -0.13 0.12 -0.04 2.97 3.14 1va1A14 GLY 545 H 0.07 0.02 0.20 -0.55 8.43 8.17 1va1A14 GLY 545 HA2 0.03 0.15 0.48 -0.51 4.01 4.16 1va1A14 GLY 545 HA3 0.02 0.09 0.41 -0.51 4.01 4.02 1va1A14 LYS 546 H 0.06 -0.07 0.22 -0.55 8.42 8.07 1va1A14 LYS 546 HA -0.04 0.21 0.68 -0.75 4.32 4.41 1va1A14 LYS 546 HB2 -0.14 -0.01 0.26 -0.04 1.87 1.93 1va1A14 LYS 546 HB3 -0.06 -0.00 0.16 -0.04 1.79 1.84 1va1A14 LYS 546 HG2 0.10 -0.17 0.05 -0.04 1.46 1.39 1va1A14 LYS 546 HG3 0.01 0.17 -0.06 -0.04 1.46 1.54 1va1A14 LYS 546 HD2 -0.06 -0.04 0.08 -0.04 1.69 1.62 1va1A14 LYS 546 HD3 -0.28 -0.00 0.01 -0.04 1.68 1.37 1va1A14 LYS 546 HE2 -0.22 0.01 0.03 -0.04 2.99 2.77 1va1A14 LYS 546 HE3 -0.24 0.06 0.07 -0.04 2.99 2.84 1va1A14 VAL 547 H -0.15 0.15 0.23 -0.55 8.24 7.92 1va1A14 VAL 547 HA 0.02 0.25 0.89 -0.75 4.13 4.53 1va1A14 VAL 547 HB -0.12 -0.01 0.02 -0.04 2.12 1.97 1va1A14 VAL 547 HG13 -0.05 -0.00 -0.02 -0.04 0.97 0.86 1va1A14 VAL 547 HG23 -0.05 0.00 -0.23 -0.04 0.95 0.63 1va1A14 TYR 548 H 0.06 0.14 0.25 -0.55 8.29 8.19 1va1A14 TYR 548 HA -0.01 0.11 0.64 -0.75 4.56 4.55 1va1A14 TYR 548 HB2 0.12 0.28 -0.05 -0.04 3.06 3.36 1va1A14 TYR 548 HB3 0.17 -0.15 0.03 -0.04 2.98 2.99 1va1A14 TYR 548 HD2 0.03 -0.10 -0.07 -0.04 7.15 6.97 1va1A14 TYR 548 HE2 -0.44 -0.03 0.01 -0.04 6.85 6.35 1va1A14 GLY 549 H 0.22 0.17 0.17 -0.55 8.43 8.45 1va1A14 GLY 549 HA2 -0.28 0.25 0.94 -0.51 4.01 4.41 1va1A14 GLY 549 HA3 -0.03 0.09 0.38 -0.51 4.01 3.94 1va1A14 LYS 550 H 0.32 0.14 0.01 -0.55 8.42 8.33 1va1A14 LYS 550 HA 0.18 0.20 0.75 -0.75 4.32 4.69 1va1A14 LYS 550 HB2 0.16 0.08 -0.19 -0.04 1.87 1.88 1va1A14 LYS 550 HB3 0.09 -0.14 0.04 -0.04 1.79 1.73 1va1A14 LYS 550 HG2 -0.03 -0.21 0.05 -0.04 1.46 1.23 1va1A14 LYS 550 HG3 0.04 0.14 0.17 -0.04 1.46 1.77 1va1A14 LYS 550 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.68 1va1A14 LYS 550 HD3 -0.19 -0.02 -0.01 -0.04 1.68 1.42 1va1A14 LYS 550 HE2 0.00 0.03 0.05 -0.04 2.99 3.03 1va1A14 LYS 550 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1va1A14 THR 551 H 0.14 0.28 0.13 -0.55 8.28 8.28 1va1A14 THR 551 HA -0.08 0.14 0.47 -0.75 4.39 4.17 1va1A14 THR 551 HB -0.02 0.04 0.05 -0.04 4.32 4.35 1va1A14 THR 551 HG23 -0.10 0.03 0.01 -0.04 1.22 1.12 1va1A14 SER 552 H -0.01 0.13 -0.04 -0.55 8.46 8.00 1va1A14 SER 552 HA -0.03 0.12 0.38 -0.75 4.49 4.21 1va1A14 SER 552 HB2 -0.16 0.05 -0.05 -0.04 3.95 3.75 1va1A14 SER 552 HB3 -0.06 0.09 0.08 -0.04 3.93 4.01 1va1A14 HIS 553 H 0.00 0.09 -0.62 -0.55 8.41 7.34 1va1A14 HIS 553 HA -0.03 0.12 0.48 -0.75 4.63 4.44 1va1A14 HIS 553 HB2 -0.04 0.11 0.11 -0.04 3.26 3.40 1va1A14 HIS 553 HB3 -0.50 0.04 0.00 -0.04 3.20 2.70 1va1A14 HIS 553 HD2 0.20 -0.06 0.02 -0.04 6.97 7.09 1va1A14 HIS 553 HE1 0.07 0.05 -0.01 -0.04 7.75 7.81 1va1A14 LEU 554 H -0.02 0.29 -0.30 -0.55 8.37 7.80 1va1A14 LEU 554 HA -0.06 0.05 0.43 -0.75 4.35 4.01 1va1A14 LEU 554 HB2 -0.06 0.05 0.24 -0.04 1.64 1.84 1va1A14 LEU 554 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.55 1va1A14 LEU 554 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 1va1A14 LEU 554 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1va1A14 LEU 554 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.68 1va1A14 ARG 555 H -0.00 0.36 -0.21 -0.55 8.46 8.06 1va1A14 ARG 555 HA 0.01 0.07 0.41 -0.75 4.34 4.08 1va1A14 ARG 555 HB2 0.01 0.02 0.06 -0.04 1.90 1.94 1va1A14 ARG 555 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.84 1va1A14 ARG 555 HG2 -0.00 -0.06 0.16 -0.04 1.67 1.73 1va1A14 ARG 555 HG3 0.03 -0.04 0.07 -0.04 1.67 1.69 1va1A14 ARG 555 HD2 0.02 -0.00 -0.17 -0.04 3.22 3.03 1va1A14 ARG 555 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1va1A14 ALA 556 H 0.05 0.24 -0.31 -0.55 8.40 7.84 1va1A14 ALA 556 HA 0.09 0.11 0.52 -0.75 4.34 4.31 1va1A14 ALA 556 HB3 0.12 0.02 0.08 -0.04 1.41 1.58 1va1A14 HIS 557 H 0.11 0.43 -0.14 -0.55 8.41 8.27 1va1A14 HIS 557 HA 0.09 0.09 0.53 -0.75 4.63 4.60 1va1A14 HIS 557 HB2 -0.10 0.01 0.10 -0.04 3.26 3.23 1va1A14 HIS 557 HB3 -0.10 0.03 0.15 -0.04 3.20 3.24 1va1A14 HIS 557 HD2 0.05 -0.02 -0.10 -0.04 6.97 6.87 1va1A14 HIS 557 HE1 -0.03 0.02 -0.00 -0.04 7.75 7.70 1va1A14 LEU 558 H 0.05 0.52 -0.24 -0.55 8.37 8.15 1va1A14 LEU 558 HA -0.04 -0.01 0.44 -0.75 4.35 3.99 1va1A14 LEU 558 HB2 0.01 0.11 0.20 -0.04 1.64 1.92 1va1A14 LEU 558 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.53 1va1A14 LEU 558 HG -0.03 0.02 0.02 -0.04 1.64 1.60 1va1A14 LEU 558 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1va1A14 LEU 558 HD23 -0.07 -0.03 0.00 -0.04 0.89 0.76 1va1A14 ARG 559 H 0.08 0.32 -0.35 -0.55 8.46 7.95 1va1A14 ARG 559 HA 0.03 0.02 0.35 -0.75 4.34 3.99 1va1A14 ARG 559 HB2 0.02 -0.03 0.07 -0.04 1.90 1.93 1va1A14 ARG 559 HB3 0.05 0.07 0.14 -0.04 1.80 2.02 1va1A14 ARG 559 HG2 0.11 -0.02 0.15 -0.04 1.67 1.87 1va1A14 ARG 559 HG3 0.18 -0.03 -0.00 -0.04 1.67 1.77 1va1A14 ARG 559 HD2 0.00 0.00 -0.23 -0.04 3.22 2.95 1va1A14 ARG 559 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.15 1va1A14 TRP 560 H 0.25 0.19 -0.60 -0.55 7.97 7.26 1va1A14 TRP 560 HA -0.02 0.17 0.46 -0.75 4.62 4.47 1va1A14 TRP 560 HB2 0.03 0.03 0.14 -0.04 3.23 3.38 1va1A14 TRP 560 HB3 -0.12 -0.01 -0.00 -0.04 3.23 3.06 1va1A14 TRP 560 HD1 0.03 0.00 0.02 -0.04 7.22 7.22 1va1A14 TRP 560 HE1 0.01 -0.04 0.01 -0.04 10.20 10.14 1va1A14 TRP 560 HE3 -0.15 0.02 -0.24 -0.04 7.59 7.19 1va1A14 TRP 560 HZ2 -0.01 -0.03 0.01 -0.04 7.44 7.37 1va1A14 TRP 560 HZ3 -0.05 -0.02 -0.03 -0.04 7.13 6.99 1va1A14 TRP 560 HH2 -0.02 -0.03 0.01 -0.04 7.19 7.11 1va1A14 HIS 561 H 0.19 0.26 -0.13 -0.55 8.41 8.19 1va1A14 HIS 561 HA 0.17 0.03 0.31 -0.75 4.63 4.38 1va1A14 HIS 561 HB2 -0.04 0.10 0.15 -0.04 3.26 3.43 1va1A14 HIS 561 HB3 0.01 -0.02 -0.06 -0.04 3.20 3.09 1va1A14 HIS 561 HD2 -0.69 0.14 -0.03 -0.04 6.97 6.35 1va1A14 HIS 561 HE1 0.10 -0.06 -0.09 -0.04 7.75 7.65 1va1A14 THR 562 H 0.10 0.39 -0.26 -0.55 8.28 7.95 1va1A14 THR 562 HA 0.03 0.04 0.47 -0.75 4.39 4.18 1va1A14 THR 562 HB -0.00 -0.05 0.03 -0.04 4.32 4.26 1va1A14 THR 562 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 1va1A14 GLY 563 H -0.05 0.35 -0.36 -0.55 8.43 7.82 1va1A14 GLY 563 HA2 -0.11 0.08 0.88 -0.51 4.01 4.35 1va1A14 GLY 563 HA3 -0.16 -0.04 0.38 -0.51 4.01 3.68 1va1A14 GLU 564 H -0.12 0.20 0.02 -0.55 8.60 8.15 1va1A14 GLU 564 HA -0.41 0.17 0.88 -0.75 4.29 4.17 1va1A14 GLU 564 HB2 -0.05 0.12 -0.06 -0.04 2.09 2.05 1va1A14 GLU 564 HB3 -0.06 0.09 -0.04 -0.04 1.99 1.95 1va1A14 GLU 564 HG2 -0.13 0.02 0.08 -0.04 2.34 2.27 1va1A14 GLU 564 HG3 0.06 0.01 -0.01 -0.04 2.34 2.36 1va1A14 ARG 565 H -0.14 0.08 0.05 -0.55 8.46 7.90 1va1A14 ARG 565 HA -0.09 0.24 0.63 -0.75 4.34 4.37 1va1A14 ARG 565 HB2 -0.05 0.01 0.07 -0.04 1.90 1.89 1va1A14 ARG 565 HB3 -0.10 0.04 -0.01 -0.04 1.80 1.68 1va1A14 ARG 565 HG2 -0.07 0.01 0.08 -0.04 1.67 1.65 1va1A14 ARG 565 HG3 -0.02 0.00 0.08 -0.04 1.67 1.69 1va1A14 ARG 565 HD2 -0.01 0.00 0.02 -0.04 3.22 3.20 1va1A14 ARG 565 HD3 0.01 0.01 0.02 -0.04 3.22 3.22