============================================================================= 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 -0.535 -3.826 0.164 -99.200 -91.000 HIS 12 0.900 -1.723 -3.410 9.659 -99.200 -91.000 TYR 20 0.840 0.743 0.504 -1.120 -99.200 -91.000 HIS 25 0.900 5.119 1.268 -5.952 -99.200 -91.000 HIS 29 0.900 3.351 4.686 1.940 -99.200 -91.000 TRP 32 1.040 8.190 9.372 2.482 -99.200 -91.000 TRP6 32 1.020 10.260 9.405 1.351 -99.200 -91.000 HIS 33 0.900 2.937 6.102 6.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A25 MET 1 HA -0.00 -0.10 0.22 -0.75 4.52 3.88 1va1A25 MET 1 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.16 1va1A25 MET 1 HB3 -0.00 0.05 -0.03 -0.04 2.03 2.00 1va1A25 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.62 1va1A25 MET 1 HG3 -0.00 -0.02 0.04 -0.04 2.56 2.53 1va1A25 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1va1A25 ASP 530 H -0.00 0.02 0.09 -0.55 8.40 7.96 1va1A25 ASP 530 HA -0.00 0.06 0.45 -0.75 4.63 4.39 1va1A25 ASP 530 HB2 -0.00 -0.08 0.15 -0.04 2.71 2.74 1va1A25 ASP 530 HB3 -0.00 0.14 0.02 -0.04 2.70 2.82 1va1A25 PRO 531 HA -0.00 0.05 0.44 -0.51 4.44 4.42 1va1A25 PRO 531 HB2 -0.00 0.06 0.02 -0.04 2.28 2.32 1va1A25 PRO 531 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1va1A25 PRO 531 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 1va1A25 PRO 531 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1va1A25 PRO 531 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 1va1A25 PRO 531 HD3 -0.00 0.17 0.22 -0.04 3.65 3.99 1va1A25 GLY 532 H -0.00 -0.04 0.20 -0.55 8.43 8.04 1va1A25 GLY 532 HA2 -0.00 0.22 0.86 -0.51 4.01 4.58 1va1A25 GLY 532 HA3 -0.00 -0.00 0.28 -0.51 4.01 3.78 1va1A25 LYS 533 H -0.00 -0.06 0.19 -0.55 8.42 8.00 1va1A25 LYS 533 HA -0.00 0.06 0.46 -0.75 4.32 4.09 1va1A25 LYS 533 HB2 -0.00 0.07 0.03 -0.04 1.87 1.92 1va1A25 LYS 533 HB3 -0.00 -0.00 0.13 -0.04 1.79 1.87 1va1A25 LYS 533 HG2 -0.00 0.03 0.05 -0.04 1.46 1.50 1va1A25 LYS 533 HG3 -0.00 -0.14 0.16 -0.04 1.46 1.44 1va1A25 LYS 533 HD2 -0.00 0.03 -0.41 -0.04 1.69 1.26 1va1A25 LYS 533 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.56 1va1A25 LYS 533 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1va1A25 LYS 533 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1va1A25 LYS 534 H -0.00 0.21 0.18 -0.55 8.42 8.25 1va1A25 LYS 534 HA -0.00 0.04 0.69 -0.75 4.32 4.29 1va1A25 LYS 534 HB2 -0.00 0.02 0.00 -0.04 1.87 1.85 1va1A25 LYS 534 HB3 -0.00 -0.04 -0.02 -0.04 1.79 1.68 1va1A25 LYS 534 HG2 -0.00 0.28 -0.15 -0.04 1.46 1.56 1va1A25 LYS 534 HG3 -0.00 -0.01 -0.09 -0.04 1.46 1.32 1va1A25 LYS 534 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 1va1A25 LYS 534 HD3 -0.00 -0.08 0.06 -0.04 1.68 1.62 1va1A25 LYS 534 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.97 1va1A25 LYS 534 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 1va1A25 LYS 535 H -0.00 0.09 0.08 -0.55 8.42 8.03 1va1A25 LYS 535 HA -0.00 0.01 0.36 -0.75 4.32 3.94 1va1A25 LYS 535 HB2 -0.01 -0.05 -0.31 -0.04 1.87 1.46 1va1A25 LYS 535 HB3 -0.02 0.10 0.05 -0.04 1.79 1.88 1va1A25 LYS 535 HG2 -0.01 -0.02 0.15 -0.04 1.46 1.53 1va1A25 LYS 535 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.49 1va1A25 LYS 535 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 1va1A25 LYS 535 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 1va1A25 LYS 535 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.88 1va1A25 LYS 535 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 1va1A25 GLN 536 H 0.00 0.21 0.18 -0.55 8.47 8.31 1va1A25 GLN 536 HA 0.02 0.15 0.70 -0.75 4.36 4.49 1va1A25 GLN 536 HB2 0.00 -0.06 -0.21 -0.04 2.15 1.84 1va1A25 GLN 536 HB3 0.01 0.04 -0.17 -0.04 2.02 1.87 1va1A25 GLN 536 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 1va1A25 GLN 536 HG3 0.00 0.07 0.06 -0.04 2.39 2.48 1va1A25 GLN 536 HE21 -0.00 -0.01 -0.26 -0.04 6.97 6.66 1va1A25 GLN 536 HE22 -0.01 -0.00 -0.10 -0.04 7.69 7.54 1va1A25 HIS 537 H 0.10 0.13 0.08 -0.55 8.41 8.18 1va1A25 HIS 537 HA 0.07 0.16 0.90 -0.75 4.63 5.01 1va1A25 HIS 537 HB2 0.16 0.18 0.08 -0.04 3.26 3.65 1va1A25 HIS 537 HB3 0.10 -0.29 0.08 -0.04 3.20 3.05 1va1A25 HIS 537 HD2 0.26 0.05 -0.24 -0.04 6.97 6.99 1va1A25 HIS 537 HE1 0.14 0.02 0.03 -0.04 7.75 7.90 1va1A25 ILE 538 H 0.29 0.22 0.17 -0.55 8.25 8.38 1va1A25 ILE 538 HA -0.10 0.36 0.88 -0.75 4.18 4.56 1va1A25 ILE 538 HB 0.03 -0.01 -0.08 -0.04 1.89 1.78 1va1A25 ILE 538 HG12 0.04 -0.11 -0.56 -0.04 1.49 0.81 1va1A25 ILE 538 HG13 -0.00 0.01 -0.15 -0.04 1.21 1.03 1va1A25 ILE 538 HG23 -0.02 0.06 -0.07 -0.04 0.93 0.85 1va1A25 ILE 538 HD13 -0.04 0.08 -0.11 -0.04 0.88 0.77 1va1A25 CYS 539 H -0.03 0.19 0.01 -0.55 8.50 8.13 1va1A25 CYS 539 HA 0.12 -0.02 0.45 -0.75 4.58 4.38 1va1A25 CYS 539 HB2 0.10 -0.11 0.03 -0.04 2.97 2.95 1va1A25 CYS 539 HB3 0.03 0.19 0.01 -0.04 2.97 3.16 1va1A25 HIS 540 H 0.14 0.12 0.25 -0.55 8.41 8.38 1va1A25 HIS 540 HA 0.01 0.09 0.34 -0.75 4.63 4.32 1va1A25 HIS 540 HB2 0.03 0.01 0.17 -0.04 3.26 3.43 1va1A25 HIS 540 HB3 -0.01 -0.03 0.02 -0.04 3.20 3.14 1va1A25 HIS 540 HD2 -0.01 -0.02 -0.07 -0.04 6.97 6.83 1va1A25 HIS 540 HE1 0.02 -0.00 0.01 -0.04 7.75 7.74 1va1A25 ILE 541 H -0.03 -0.09 -0.31 -0.55 8.25 7.27 1va1A25 ILE 541 HA -0.01 0.08 0.43 -0.75 4.18 3.92 1va1A25 ILE 541 HB -0.47 -0.07 -0.09 -0.04 1.89 1.22 1va1A25 ILE 541 HG12 -0.18 -0.11 0.02 -0.04 1.49 1.18 1va1A25 ILE 541 HG13 -0.32 0.05 -0.01 -0.04 1.21 0.89 1va1A25 ILE 541 HG23 -0.10 0.05 -0.05 -0.04 0.93 0.78 1va1A25 ILE 541 HD13 -0.03 0.02 -0.06 -0.04 0.88 0.77 1va1A25 GLN 542 H -0.02 0.11 0.14 -0.55 8.47 8.15 1va1A25 GLN 542 HA -0.01 0.17 0.67 -0.75 4.36 4.42 1va1A25 GLN 542 HB2 0.00 0.03 0.04 -0.04 2.15 2.17 1va1A25 GLN 542 HB3 -0.01 0.04 0.10 -0.04 2.02 2.12 1va1A25 GLN 542 HG2 0.00 -0.02 0.16 -0.04 2.40 2.50 1va1A25 GLN 542 HG3 0.01 -0.01 0.23 -0.04 2.39 2.57 1va1A25 GLN 542 HE21 0.01 -0.02 0.06 -0.04 6.97 6.99 1va1A25 GLN 542 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 1va1A25 GLY 543 H 0.01 0.33 0.15 -0.55 8.43 8.37 1va1A25 GLY 543 HA2 0.04 0.01 0.34 -0.51 4.01 3.90 1va1A25 GLY 543 HA3 0.08 0.14 0.67 -0.51 4.01 4.38 1va1A25 CYS 544 H 0.07 0.15 -0.08 -0.55 8.50 8.09 1va1A25 CYS 544 HA 0.12 0.18 0.66 -0.75 4.58 4.78 1va1A25 CYS 544 HB2 0.39 0.04 0.03 -0.04 2.97 3.38 1va1A25 CYS 544 HB3 0.20 -0.02 0.02 -0.04 2.97 3.13 1va1A25 GLY 545 H 0.04 0.02 0.18 -0.55 8.43 8.12 1va1A25 GLY 545 HA2 -0.01 0.12 0.51 -0.51 4.01 4.11 1va1A25 GLY 545 HA3 -0.01 0.09 0.38 -0.51 4.01 3.96 1va1A25 LYS 546 H -0.04 -0.07 0.16 -0.55 8.42 7.92 1va1A25 LYS 546 HA -0.11 0.20 0.63 -0.75 4.32 4.29 1va1A25 LYS 546 HB2 -0.19 -0.01 0.17 -0.04 1.87 1.80 1va1A25 LYS 546 HB3 -0.11 0.01 0.11 -0.04 1.79 1.76 1va1A25 LYS 546 HG2 -0.15 -0.12 -0.01 -0.04 1.46 1.14 1va1A25 LYS 546 HG3 -0.50 0.01 -0.23 -0.04 1.46 0.71 1va1A25 LYS 546 HD2 -0.19 0.01 0.01 -0.04 1.69 1.48 1va1A25 LYS 546 HD3 -0.61 -0.00 -0.05 -0.04 1.68 0.98 1va1A25 LYS 546 HE2 -0.44 0.02 -0.05 -0.04 2.99 2.47 1va1A25 LYS 546 HE3 -0.11 -0.01 -0.09 -0.04 2.99 2.73 1va1A25 VAL 547 H -0.25 0.19 0.15 -0.55 8.24 7.78 1va1A25 VAL 547 HA -0.46 0.37 0.73 -0.75 4.13 4.00 1va1A25 VAL 547 HB -0.11 -0.06 0.05 -0.04 2.12 1.96 1va1A25 VAL 547 HG13 -0.04 0.02 -0.02 -0.04 0.97 0.88 1va1A25 VAL 547 HG23 -0.10 0.06 -0.24 -0.04 0.95 0.62 1va1A25 TYR 548 H -0.35 0.27 0.09 -0.55 8.29 7.75 1va1A25 TYR 548 HA -0.08 0.16 0.93 -0.75 4.56 4.82 1va1A25 TYR 548 HB2 -0.01 0.05 -0.02 -0.04 3.06 3.04 1va1A25 TYR 548 HB3 -0.18 0.07 0.00 -0.04 2.98 2.83 1va1A25 TYR 548 HD2 0.00 0.04 -0.09 -0.04 7.15 7.06 1va1A25 TYR 548 HE2 -0.64 0.03 -0.17 -0.04 6.85 6.02 1va1A25 GLY 549 H 0.05 0.20 0.13 -0.55 8.43 8.27 1va1A25 GLY 549 HA2 0.09 0.12 0.41 -0.51 4.01 4.12 1va1A25 GLY 549 HA3 0.05 0.06 0.33 -0.51 4.01 3.95 1va1A25 LYS 550 H 0.10 0.03 -0.19 -0.55 8.42 7.81 1va1A25 LYS 550 HA 0.09 0.22 0.85 -0.75 4.32 4.73 1va1A25 LYS 550 HB2 0.11 0.05 0.08 -0.04 1.87 2.07 1va1A25 LYS 550 HB3 0.22 -0.13 0.02 -0.04 1.79 1.86 1va1A25 LYS 550 HG2 0.08 -0.01 0.02 -0.04 1.46 1.51 1va1A25 LYS 550 HG3 0.06 0.01 0.11 -0.04 1.46 1.60 1va1A25 LYS 550 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.66 1va1A25 LYS 550 HD3 0.06 0.03 0.00 -0.04 1.68 1.74 1va1A25 LYS 550 HE2 0.03 0.04 0.00 -0.04 2.99 3.02 1va1A25 LYS 550 HE3 0.03 -0.03 0.03 -0.04 2.99 2.99 1va1A25 THR 551 H 0.08 0.29 0.18 -0.55 8.28 8.28 1va1A25 THR 551 HA 0.29 0.13 0.43 -0.75 4.39 4.49 1va1A25 THR 551 HB 0.11 0.01 0.05 -0.04 4.32 4.45 1va1A25 THR 551 HG23 -0.01 0.05 0.04 -0.04 1.22 1.25 1va1A25 SER 552 H 0.05 0.11 -0.22 -0.55 8.46 7.86 1va1A25 SER 552 HA -0.02 0.10 0.36 -0.75 4.49 4.18 1va1A25 SER 552 HB2 0.01 0.03 0.09 -0.04 3.95 4.03 1va1A25 SER 552 HB3 0.00 0.01 -0.03 -0.04 3.93 3.88 1va1A25 HIS 553 H 0.06 0.29 -0.62 -0.55 8.41 7.58 1va1A25 HIS 553 HA -0.12 0.11 0.48 -0.75 4.63 4.35 1va1A25 HIS 553 HB2 -0.21 0.24 0.08 -0.04 3.26 3.33 1va1A25 HIS 553 HB3 -0.29 0.00 -0.05 -0.04 3.20 2.81 1va1A25 HIS 553 HD2 -0.01 -0.08 -0.03 -0.04 6.97 6.81 1va1A25 HIS 553 HE1 -0.04 0.05 -0.01 -0.04 7.75 7.71 1va1A25 LEU 554 H -0.27 0.33 -0.23 -0.55 8.37 7.66 1va1A25 LEU 554 HA -0.45 0.03 0.39 -0.75 4.35 3.57 1va1A25 LEU 554 HB2 -0.50 -0.02 0.11 -0.04 1.64 1.19 1va1A25 LEU 554 HB3 -0.04 0.21 0.20 -0.04 1.64 1.97 1va1A25 LEU 554 HG -0.02 -0.00 -0.20 -0.04 1.64 1.38 1va1A25 LEU 554 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1va1A25 LEU 554 HD23 0.21 0.01 0.01 -0.04 0.89 1.07 1va1A25 ARG 555 H -0.06 0.34 -0.19 -0.55 8.46 7.99 1va1A25 ARG 555 HA -0.00 0.07 0.43 -0.75 4.34 4.08 1va1A25 ARG 555 HB2 -0.00 0.02 0.06 -0.04 1.90 1.94 1va1A25 ARG 555 HB3 -0.01 0.00 0.10 -0.04 1.80 1.85 1va1A25 ARG 555 HG2 -0.05 0.21 0.13 -0.04 1.67 1.92 1va1A25 ARG 555 HG3 -0.01 0.01 -0.28 -0.04 1.67 1.35 1va1A25 ARG 555 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 1va1A25 ARG 555 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1va1A25 ALA 556 H -0.05 0.30 -0.19 -0.55 8.40 7.91 1va1A25 ALA 556 HA 0.03 0.09 0.45 -0.75 4.34 4.16 1va1A25 ALA 556 HB3 -0.08 0.03 0.08 -0.04 1.41 1.41 1va1A25 HIS 557 H 0.05 0.44 -0.29 -0.55 8.41 8.07 1va1A25 HIS 557 HA 0.03 0.09 0.53 -0.75 4.63 4.52 1va1A25 HIS 557 HB2 0.03 -0.01 0.06 -0.04 3.26 3.31 1va1A25 HIS 557 HB3 -0.02 0.03 0.15 -0.04 3.20 3.31 1va1A25 HIS 557 HD2 0.43 -0.03 -0.11 -0.04 6.97 7.21 1va1A25 HIS 557 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.69 1va1A25 LEU 558 H 0.04 0.62 -0.12 -0.55 8.37 8.37 1va1A25 LEU 558 HA -0.02 -0.05 0.41 -0.75 4.35 3.94 1va1A25 LEU 558 HB2 -0.00 0.16 0.18 -0.04 1.64 1.93 1va1A25 LEU 558 HB3 0.02 0.09 0.12 -0.04 1.64 1.83 1va1A25 LEU 558 HG 0.01 -0.03 -0.01 -0.04 1.64 1.57 1va1A25 LEU 558 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1va1A25 LEU 558 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1va1A25 ARG 559 H 0.09 0.35 -0.34 -0.55 8.46 8.01 1va1A25 ARG 559 HA 0.06 0.01 0.37 -0.75 4.34 4.03 1va1A25 ARG 559 HB2 0.08 -0.01 0.07 -0.04 1.90 2.00 1va1A25 ARG 559 HB3 0.07 0.02 0.12 -0.04 1.80 1.97 1va1A25 ARG 559 HG2 0.15 -0.05 0.14 -0.04 1.67 1.86 1va1A25 ARG 559 HG3 0.31 0.00 -0.04 -0.04 1.67 1.90 1va1A25 ARG 559 HD2 0.52 -0.01 -0.10 -0.04 3.22 3.59 1va1A25 ARG 559 HD3 0.14 -0.01 -0.09 -0.04 3.22 3.21 1va1A25 TRP 560 H 0.31 0.20 -0.60 -0.55 7.97 7.33 1va1A25 TRP 560 HA -0.02 0.08 0.39 -0.75 4.62 4.31 1va1A25 TRP 560 HB2 0.04 0.03 0.16 -0.04 3.23 3.42 1va1A25 TRP 560 HB3 -0.11 -0.03 0.01 -0.04 3.23 3.07 1va1A25 TRP 560 HD1 -0.07 -0.03 -0.10 -0.04 7.22 6.99 1va1A25 TRP 560 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.10 1va1A25 TRP 560 HE3 0.01 0.04 -0.04 -0.04 7.59 7.55 1va1A25 TRP 560 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 1va1A25 TRP 560 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 1va1A25 TRP 560 HH2 0.00 -0.03 -0.01 -0.04 7.19 7.12 1va1A25 HIS 561 H 0.13 0.28 -0.12 -0.55 8.41 8.16 1va1A25 HIS 561 HA 0.05 0.01 0.31 -0.75 4.63 4.24 1va1A25 HIS 561 HB2 -0.06 0.14 0.15 -0.04 3.26 3.46 1va1A25 HIS 561 HB3 -0.01 -0.08 -0.03 -0.04 3.20 3.04 1va1A25 HIS 561 HD2 -0.65 0.07 -0.08 -0.04 6.97 6.26 1va1A25 HIS 561 HE1 0.11 -0.03 -0.11 -0.04 7.75 7.68 1va1A25 THR 562 H 0.07 0.34 -0.40 -0.55 8.28 7.75 1va1A25 THR 562 HA 0.02 -0.12 0.47 -0.75 4.39 4.01 1va1A25 THR 562 HB -0.01 -0.06 0.04 -0.04 4.32 4.25 1va1A25 THR 562 HG23 0.02 0.00 -0.01 -0.04 1.22 1.18 1va1A25 GLY 563 H -0.02 -0.05 0.32 -0.55 8.43 8.14 1va1A25 GLY 563 HA2 -0.05 -0.03 0.27 -0.51 4.01 3.69 1va1A25 GLY 563 HA3 -0.10 0.25 0.90 -0.51 4.01 4.55 1va1A25 GLU 564 H -0.02 -0.14 0.25 -0.55 8.60 8.15 1va1A25 GLU 564 HA -0.04 0.24 0.98 -0.75 4.29 4.72 1va1A25 GLU 564 HB2 0.02 -0.08 0.15 -0.04 2.09 2.14 1va1A25 GLU 564 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1va1A25 GLU 564 HG2 -0.03 0.02 -0.08 -0.04 2.34 2.21 1va1A25 GLU 564 HG3 -0.02 0.18 -0.22 -0.04 2.34 2.25 1va1A25 ARG 565 H -0.00 -0.03 0.14 -0.55 8.46 8.01 1va1A25 ARG 565 HA -0.00 0.22 0.49 -0.75 4.34 4.30 1va1A25 ARG 565 HB2 0.00 -0.03 0.14 -0.04 1.90 1.97 1va1A25 ARG 565 HB3 0.00 0.04 0.09 -0.04 1.80 1.89 1va1A25 ARG 565 HG2 0.01 0.04 0.03 -0.04 1.67 1.70 1va1A25 ARG 565 HG3 0.01 -0.00 -0.06 -0.04 1.67 1.58 1va1A25 ARG 565 HD2 0.01 -0.03 0.06 -0.04 3.22 3.22 1va1A25 ARG 565 HD3 0.01 0.01 0.04 -0.04 3.22 3.23