============================================================================= 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 -3.090 0.649 -1.440 -99.200 -91.000 HIS 12 0.900 -7.280 -0.541 6.694 -99.200 -91.000 TYR 20 0.840 -0.626 5.659 -3.950 -99.200 -91.000 HIS 25 0.900 2.865 3.302 -5.239 -99.200 -91.000 HIS 29 0.900 2.559 4.614 2.405 -99.200 -91.000 TRP 32 1.040 9.139 6.670 3.207 -99.200 -91.000 TRP6 32 1.020 10.419 6.309 1.258 -99.200 -91.000 HIS 33 0.900 2.892 4.985 7.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A26 MET 1 HA 0.00 -0.12 0.19 -0.75 4.52 3.84 1va1A26 MET 1 HB2 0.00 -0.00 0.10 -0.04 2.15 2.21 1va1A26 MET 1 HB3 0.00 0.00 -0.00 -0.04 2.03 1.99 1va1A26 MET 1 HG2 0.00 -0.00 0.01 -0.04 2.63 2.60 1va1A26 MET 1 HG3 0.00 -0.02 0.03 -0.04 2.56 2.54 1va1A26 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1va1A26 ASP 530 H 0.00 0.03 0.05 -0.55 8.40 7.93 1va1A26 ASP 530 HA 0.00 -0.04 0.41 -0.75 4.63 4.25 1va1A26 ASP 530 HB2 0.01 0.11 -0.31 -0.04 2.71 2.47 1va1A26 ASP 530 HB3 0.01 0.05 0.16 -0.04 2.70 2.88 1va1A26 PRO 531 HA 0.01 0.04 0.29 -0.51 4.44 4.26 1va1A26 PRO 531 HB2 0.01 0.03 -0.03 -0.04 2.28 2.24 1va1A26 PRO 531 HB3 0.00 0.00 0.14 -0.04 2.02 2.12 1va1A26 PRO 531 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1va1A26 PRO 531 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1va1A26 PRO 531 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 1va1A26 PRO 531 HD3 0.00 0.05 0.17 -0.04 3.65 3.83 1va1A26 GLY 532 H 0.01 0.09 0.18 -0.55 8.43 8.16 1va1A26 GLY 532 HA2 0.01 0.24 0.93 -0.51 4.01 4.68 1va1A26 GLY 532 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 1va1A26 LYS 533 H 0.02 0.17 0.16 -0.55 8.42 8.21 1va1A26 LYS 533 HA 0.01 0.15 0.87 -0.75 4.32 4.60 1va1A26 LYS 533 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 1va1A26 LYS 533 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 1va1A26 LYS 533 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.35 1va1A26 LYS 533 HG3 0.01 0.09 -0.02 -0.04 1.46 1.50 1va1A26 LYS 533 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 1va1A26 LYS 533 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1va1A26 LYS 533 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1va1A26 LYS 533 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1va1A26 LYS 534 H 0.01 0.19 0.21 -0.55 8.42 8.28 1va1A26 LYS 534 HA 0.03 0.10 0.93 -0.75 4.32 4.63 1va1A26 LYS 534 HB2 0.02 0.17 0.10 -0.04 1.87 2.12 1va1A26 LYS 534 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 1va1A26 LYS 534 HG2 0.01 -0.02 0.17 -0.04 1.46 1.58 1va1A26 LYS 534 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 1va1A26 LYS 534 HD2 0.00 -0.02 0.04 -0.04 1.69 1.68 1va1A26 LYS 534 HD3 0.01 0.05 0.08 -0.04 1.68 1.77 1va1A26 LYS 534 HE2 0.01 0.02 0.06 -0.04 2.99 3.04 1va1A26 LYS 534 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 1va1A26 LYS 535 H 0.04 0.14 0.14 -0.55 8.42 8.19 1va1A26 LYS 535 HA 0.01 0.18 0.72 -0.75 4.32 4.48 1va1A26 LYS 535 HB2 0.04 -0.02 -0.11 -0.04 1.87 1.73 1va1A26 LYS 535 HB3 0.03 0.07 0.07 -0.04 1.79 1.91 1va1A26 LYS 535 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1va1A26 LYS 535 HG3 0.02 0.19 0.04 -0.04 1.46 1.67 1va1A26 LYS 535 HD2 0.02 -0.03 -0.31 -0.04 1.69 1.33 1va1A26 LYS 535 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 1va1A26 LYS 535 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1va1A26 LYS 535 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 1va1A26 GLN 536 H 0.00 0.15 0.14 -0.55 8.47 8.21 1va1A26 GLN 536 HA -0.12 0.38 0.87 -0.75 4.36 4.74 1va1A26 GLN 536 HB2 -0.03 -0.02 0.12 -0.04 2.15 2.19 1va1A26 GLN 536 HB3 -0.06 0.04 -0.07 -0.04 2.02 1.88 1va1A26 GLN 536 HG2 -0.06 0.01 -0.10 -0.04 2.40 2.20 1va1A26 GLN 536 HG3 -0.07 0.05 -0.23 -0.04 2.39 2.09 1va1A26 GLN 536 HE21 -0.02 -0.05 -0.16 -0.04 6.97 6.70 1va1A26 GLN 536 HE22 -0.01 0.04 -0.07 -0.04 7.69 7.60 1va1A26 HIS 537 H -0.43 0.29 0.32 -0.55 8.41 8.04 1va1A26 HIS 537 HA -0.02 0.21 0.95 -0.75 4.63 5.01 1va1A26 HIS 537 HB2 -0.03 0.05 0.02 -0.04 3.26 3.26 1va1A26 HIS 537 HB3 0.02 0.01 -0.10 -0.04 3.20 3.09 1va1A26 HIS 537 HD2 0.08 -0.07 -0.30 -0.04 6.97 6.63 1va1A26 HIS 537 HE1 0.33 -0.00 -0.14 -0.04 7.75 7.89 1va1A26 ILE 538 H -0.05 0.20 0.17 -0.55 8.25 8.02 1va1A26 ILE 538 HA 0.01 0.35 0.94 -0.75 4.18 4.73 1va1A26 ILE 538 HB -0.04 -0.03 -0.07 -0.04 1.89 1.71 1va1A26 ILE 538 HG12 -0.02 0.06 -0.12 -0.04 1.49 1.38 1va1A26 ILE 538 HG13 -0.03 -0.00 -0.59 -0.04 1.21 0.55 1va1A26 ILE 538 HG23 -0.01 0.09 -0.09 -0.04 0.93 0.88 1va1A26 ILE 538 HD13 0.02 0.01 -0.13 -0.04 0.88 0.75 1va1A26 CYS 539 H 0.00 0.20 0.04 -0.55 8.50 8.19 1va1A26 CYS 539 HA -0.08 0.03 0.51 -0.75 4.58 4.29 1va1A26 CYS 539 HB2 0.08 -0.14 0.01 -0.04 2.97 2.87 1va1A26 CYS 539 HB3 0.01 0.15 -0.03 -0.04 2.97 3.06 1va1A26 HIS 540 H -0.21 0.22 0.25 -0.55 8.41 8.13 1va1A26 HIS 540 HA -0.01 0.10 0.33 -0.75 4.63 4.30 1va1A26 HIS 540 HB2 -0.02 -0.05 0.10 -0.04 3.26 3.25 1va1A26 HIS 540 HB3 -0.01 0.01 0.03 -0.04 3.20 3.18 1va1A26 HIS 540 HD2 0.01 0.02 -0.09 -0.04 6.97 6.86 1va1A26 HIS 540 HE1 0.02 -0.02 0.03 -0.04 7.75 7.74 1va1A26 ILE 541 H -0.03 -0.07 -0.27 -0.55 8.25 7.33 1va1A26 ILE 541 HA -0.02 0.02 0.37 -0.75 4.18 3.79 1va1A26 ILE 541 HB -0.26 -0.06 -0.06 -0.04 1.89 1.48 1va1A26 ILE 541 HG12 -0.13 0.06 -0.00 -0.04 1.49 1.38 1va1A26 ILE 541 HG13 -0.07 -0.07 0.02 -0.04 1.21 1.06 1va1A26 ILE 541 HG23 -0.10 0.05 -0.09 -0.04 0.93 0.74 1va1A26 ILE 541 HD13 -0.30 -0.02 -0.00 -0.04 0.88 0.52 1va1A26 GLN 542 H -0.01 0.07 0.17 -0.55 8.47 8.15 1va1A26 GLN 542 HA 0.01 0.10 0.44 -0.75 4.36 4.16 1va1A26 GLN 542 HB2 0.00 -0.05 0.23 -0.04 2.15 2.29 1va1A26 GLN 542 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1va1A26 GLN 542 HG2 0.01 0.08 0.08 -0.04 2.40 2.52 1va1A26 GLN 542 HG3 0.00 -0.03 0.09 -0.04 2.39 2.41 1va1A26 GLN 542 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 1va1A26 GLN 542 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1va1A26 GLY 543 H 0.02 0.31 0.19 -0.55 8.43 8.40 1va1A26 GLY 543 HA2 0.04 -0.02 0.37 -0.51 4.01 3.89 1va1A26 GLY 543 HA3 0.06 0.08 0.60 -0.51 4.01 4.24 1va1A26 CYS 544 H 0.06 0.18 0.00 -0.55 8.50 8.19 1va1A26 CYS 544 HA 0.10 0.14 0.63 -0.75 4.58 4.69 1va1A26 CYS 544 HB2 0.38 0.04 0.08 -0.04 2.97 3.43 1va1A26 CYS 544 HB3 0.20 -0.03 0.05 -0.04 2.97 3.14 1va1A26 GLY 545 H 0.04 0.03 0.15 -0.55 8.43 8.10 1va1A26 GLY 545 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 1va1A26 GLY 545 HA3 0.00 0.10 0.42 -0.51 4.01 4.03 1va1A26 LYS 546 H -0.02 -0.02 0.18 -0.55 8.42 8.01 1va1A26 LYS 546 HA -0.15 0.23 0.75 -0.75 4.32 4.39 1va1A26 LYS 546 HB2 -0.44 -0.00 0.20 -0.04 1.87 1.59 1va1A26 LYS 546 HB3 -0.19 0.00 0.11 -0.04 1.79 1.68 1va1A26 LYS 546 HG2 -0.10 -0.10 -0.03 -0.04 1.46 1.19 1va1A26 LYS 546 HG3 -0.53 0.03 -0.13 -0.04 1.46 0.79 1va1A26 LYS 546 HD2 -0.20 -0.04 0.04 -0.04 1.69 1.45 1va1A26 LYS 546 HD3 -0.62 0.01 -0.03 -0.04 1.68 1.00 1va1A26 LYS 546 HE2 -0.37 0.01 -0.02 -0.04 2.99 2.57 1va1A26 LYS 546 HE3 -0.28 0.02 0.01 -0.04 2.99 2.70 1va1A26 VAL 547 H -0.52 0.21 0.20 -0.55 8.24 7.59 1va1A26 VAL 547 HA -0.26 0.38 0.77 -0.75 4.13 4.27 1va1A26 VAL 547 HB -0.16 -0.03 -0.01 -0.04 2.12 1.87 1va1A26 VAL 547 HG13 -0.13 -0.01 -0.06 -0.04 0.97 0.73 1va1A26 VAL 547 HG23 -0.10 0.03 -0.30 -0.04 0.95 0.53 1va1A26 TYR 548 H -0.45 0.32 0.31 -0.55 8.29 7.91 1va1A26 TYR 548 HA -0.09 0.19 0.78 -0.75 4.56 4.67 1va1A26 TYR 548 HB2 -0.19 0.02 0.03 -0.04 3.06 2.88 1va1A26 TYR 548 HB3 0.04 -0.06 0.12 -0.04 2.98 3.04 1va1A26 TYR 548 HD2 0.13 -0.02 0.04 -0.04 7.15 7.26 1va1A26 TYR 548 HE2 -0.14 0.01 -0.00 -0.04 6.85 6.68 1va1A26 GLY 549 H 0.07 0.20 0.12 -0.55 8.43 8.28 1va1A26 GLY 549 HA2 -0.03 0.24 0.59 -0.51 4.01 4.30 1va1A26 GLY 549 HA3 -0.00 0.05 0.33 -0.51 4.01 3.87 1va1A26 LYS 550 H 0.06 0.11 -0.52 -0.55 8.42 7.53 1va1A26 LYS 550 HA 0.08 0.16 0.76 -0.75 4.32 4.57 1va1A26 LYS 550 HB2 0.04 -0.09 0.03 -0.04 1.87 1.80 1va1A26 LYS 550 HB3 -0.00 0.19 -0.10 -0.04 1.79 1.84 1va1A26 LYS 550 HG2 0.10 -0.06 0.11 -0.04 1.46 1.57 1va1A26 LYS 550 HG3 -0.10 0.02 -0.03 -0.04 1.46 1.30 1va1A26 LYS 550 HD2 -0.09 0.12 -0.11 -0.04 1.69 1.56 1va1A26 LYS 550 HD3 -0.05 -0.17 -0.07 -0.04 1.68 1.35 1va1A26 LYS 550 HE2 -0.51 0.00 0.01 -0.04 2.99 2.45 1va1A26 LYS 550 HE3 -0.57 0.01 -0.02 -0.04 2.99 2.37 1va1A26 THR 551 H 0.13 0.27 0.16 -0.55 8.28 8.29 1va1A26 THR 551 HA 0.21 0.13 0.51 -0.75 4.39 4.48 1va1A26 THR 551 HB 0.05 0.05 0.07 -0.04 4.32 4.44 1va1A26 THR 551 HG23 0.12 0.03 0.04 -0.04 1.22 1.37 1va1A26 SER 552 H 0.09 0.13 -0.09 -0.55 8.46 8.04 1va1A26 SER 552 HA 0.06 0.12 0.37 -0.75 4.49 4.28 1va1A26 SER 552 HB2 0.04 -0.03 0.06 -0.04 3.95 3.98 1va1A26 SER 552 HB3 0.05 0.07 -0.04 -0.04 3.93 3.97 1va1A26 HIS 553 H 0.21 0.17 -0.68 -0.55 8.41 7.57 1va1A26 HIS 553 HA 0.01 0.12 0.48 -0.75 4.63 4.49 1va1A26 HIS 553 HB2 -0.00 -0.03 0.05 -0.04 3.26 3.24 1va1A26 HIS 553 HB3 0.15 0.05 -0.05 -0.04 3.20 3.31 1va1A26 HIS 553 HD2 -0.07 0.01 0.03 -0.04 6.97 6.89 1va1A26 HIS 553 HE1 -0.60 0.03 -0.00 -0.04 7.75 7.14 1va1A26 LEU 554 H 0.11 0.33 -0.25 -0.55 8.37 8.01 1va1A26 LEU 554 HA 0.02 0.04 0.43 -0.75 4.35 4.08 1va1A26 LEU 554 HB2 -0.69 -0.03 0.16 -0.04 1.64 1.03 1va1A26 LEU 554 HB3 -0.15 0.11 0.09 -0.04 1.64 1.66 1va1A26 LEU 554 HG -0.14 -0.01 -0.05 -0.04 1.64 1.41 1va1A26 LEU 554 HD13 -0.32 -0.01 -0.09 -0.04 0.93 0.48 1va1A26 LEU 554 HD23 -0.26 0.00 -0.03 -0.04 0.89 0.57 1va1A26 ARG 555 H 0.04 0.33 -0.22 -0.55 8.46 8.05 1va1A26 ARG 555 HA 0.02 0.07 0.42 -0.75 4.34 4.10 1va1A26 ARG 555 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 1va1A26 ARG 555 HB3 0.03 -0.01 0.09 -0.04 1.80 1.86 1va1A26 ARG 555 HG2 0.05 -0.05 0.17 -0.04 1.67 1.80 1va1A26 ARG 555 HG3 0.07 -0.06 0.07 -0.04 1.67 1.71 1va1A26 ARG 555 HD2 0.05 -0.00 -0.15 -0.04 3.22 3.08 1va1A26 ARG 555 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1va1A26 ALA 556 H 0.09 0.24 -0.30 -0.55 8.40 7.88 1va1A26 ALA 556 HA 0.11 0.12 0.52 -0.75 4.34 4.34 1va1A26 ALA 556 HB3 0.11 0.03 0.07 -0.04 1.41 1.58 1va1A26 HIS 557 H 0.12 0.39 -0.20 -0.55 8.41 8.17 1va1A26 HIS 557 HA 0.01 0.09 0.50 -0.75 4.63 4.48 1va1A26 HIS 557 HB2 -0.12 0.01 0.08 -0.04 3.26 3.18 1va1A26 HIS 557 HB3 0.00 0.02 0.15 -0.04 3.20 3.33 1va1A26 HIS 557 HD2 0.09 -0.03 -0.10 -0.04 6.97 6.89 1va1A26 HIS 557 HE1 -0.29 0.02 -0.01 -0.04 7.75 7.42 1va1A26 LEU 558 H 0.05 0.50 -0.25 -0.55 8.37 8.13 1va1A26 LEU 558 HA -0.05 -0.02 0.43 -0.75 4.35 3.96 1va1A26 LEU 558 HB2 0.00 0.16 0.23 -0.04 1.64 1.99 1va1A26 LEU 558 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 1va1A26 LEU 558 HG -0.06 -0.01 0.02 -0.04 1.64 1.55 1va1A26 LEU 558 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1va1A26 LEU 558 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.79 1va1A26 ARG 559 H 0.08 0.31 -0.29 -0.55 8.46 8.02 1va1A26 ARG 559 HA 0.03 0.07 0.38 -0.75 4.34 4.07 1va1A26 ARG 559 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 1va1A26 ARG 559 HB3 0.05 0.01 0.14 -0.04 1.80 1.95 1va1A26 ARG 559 HG2 0.14 -0.05 0.18 -0.04 1.67 1.90 1va1A26 ARG 559 HG3 0.23 0.01 -0.05 -0.04 1.67 1.82 1va1A26 ARG 559 HD2 0.02 -0.06 0.00 -0.04 3.22 3.15 1va1A26 ARG 559 HD3 0.15 -0.06 0.01 -0.04 3.22 3.28 1va1A26 TRP 560 H 0.27 0.14 -0.67 -0.55 7.97 7.17 1va1A26 TRP 560 HA -0.03 0.12 0.33 -0.75 4.62 4.29 1va1A26 TRP 560 HB2 0.01 0.04 0.12 -0.04 3.23 3.36 1va1A26 TRP 560 HB3 -0.11 -0.01 -0.01 -0.04 3.23 3.06 1va1A26 TRP 560 HD1 -0.07 -0.02 -0.12 -0.04 7.22 6.97 1va1A26 TRP 560 HE1 -0.02 -0.04 -0.02 -0.04 10.20 10.09 1va1A26 TRP 560 HE3 0.00 0.11 -0.00 -0.04 7.59 7.66 1va1A26 TRP 560 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 1va1A26 TRP 560 HZ3 0.00 -0.03 -0.02 -0.04 7.13 7.05 1va1A26 TRP 560 HH2 -0.00 -0.03 -0.01 -0.04 7.19 7.11 1va1A26 HIS 561 H 0.11 0.31 -0.16 -0.55 8.41 8.13 1va1A26 HIS 561 HA 0.09 -0.02 0.34 -0.75 4.63 4.30 1va1A26 HIS 561 HB2 -0.08 0.16 0.17 -0.04 3.26 3.47 1va1A26 HIS 561 HB3 -0.02 -0.06 -0.03 -0.04 3.20 3.05 1va1A26 HIS 561 HD2 -0.70 0.04 -0.06 -0.04 6.97 6.20 1va1A26 HIS 561 HE1 0.08 -0.04 -0.04 -0.04 7.75 7.71 1va1A26 THR 562 H 0.08 0.39 -0.43 -0.55 8.28 7.77 1va1A26 THR 562 HA 0.03 0.04 0.91 -0.75 4.39 4.62 1va1A26 THR 562 HB 0.00 -0.04 0.02 -0.04 4.32 4.26 1va1A26 THR 562 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 1va1A26 GLY 563 H -0.02 0.04 -0.00 -0.55 8.43 7.89 1va1A26 GLY 563 HA2 -0.06 -0.10 0.31 -0.51 4.01 3.65 1va1A26 GLY 563 HA3 -0.08 0.28 0.97 -0.51 4.01 4.67 1va1A26 GLU 564 H -0.06 -0.10 0.13 -0.55 8.60 8.02 1va1A26 GLU 564 HA -0.19 0.27 0.92 -0.75 4.29 4.53 1va1A26 GLU 564 HB2 -0.04 -0.16 0.11 -0.04 2.09 1.97 1va1A26 GLU 564 HB3 -0.07 -0.00 0.02 -0.04 1.99 1.90 1va1A26 GLU 564 HG2 -0.04 -0.05 -0.05 -0.04 2.34 2.16 1va1A26 GLU 564 HG3 -0.18 0.24 -0.54 -0.04 2.34 1.82 1va1A26 ARG 565 H -0.04 0.01 0.10 -0.55 8.46 7.98 1va1A26 ARG 565 HA -0.04 0.29 0.75 -0.75 4.34 4.59 1va1A26 ARG 565 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 1va1A26 ARG 565 HB3 -0.01 0.02 0.08 -0.04 1.80 1.84 1va1A26 ARG 565 HG2 -0.02 0.11 0.02 -0.04 1.67 1.73 1va1A26 ARG 565 HG3 -0.01 -0.00 -0.11 -0.04 1.67 1.50 1va1A26 ARG 565 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1va1A26 ARG 565 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19