============================================================================= 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 0.576 -3.576 -3.272 -99.200 -91.000 HIS 12 0.900 -3.217 -3.932 4.890 -99.200 -91.000 TYR 20 0.840 2.147 4.048 -3.827 -99.200 -91.000 HIS 25 0.900 6.250 2.132 -7.037 -99.200 -91.000 HIS 29 0.900 3.333 5.542 2.104 -99.200 -91.000 TRP 32 1.040 8.368 10.587 3.179 -99.200 -91.000 TRP6 32 1.020 10.621 10.806 2.516 -99.200 -91.000 HIS 33 0.900 3.059 6.241 6.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A15 MET 1 HA 0.00 -0.03 0.18 -0.75 4.52 3.92 1va1A15 MET 1 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.15 1va1A15 MET 1 HB3 0.00 -0.00 -0.08 -0.04 2.03 1.91 1va1A15 MET 1 HG2 0.00 -0.01 -0.00 -0.04 2.63 2.58 1va1A15 MET 1 HG3 0.00 0.01 0.03 -0.04 2.56 2.55 1va1A15 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1va1A15 ASP 530 H -0.00 0.15 0.06 -0.55 8.40 8.06 1va1A15 ASP 530 HA 0.00 0.16 0.71 -0.75 4.63 4.74 1va1A15 ASP 530 HB2 0.00 -0.06 0.05 -0.04 2.71 2.66 1va1A15 ASP 530 HB3 0.00 0.00 0.08 -0.04 2.70 2.74 1va1A15 PRO 531 HA -0.00 0.07 0.27 -0.51 4.44 4.27 1va1A15 PRO 531 HB2 0.00 0.04 -0.11 -0.04 2.28 2.17 1va1A15 PRO 531 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 1va1A15 PRO 531 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 1va1A15 PRO 531 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1va1A15 PRO 531 HD2 0.00 0.02 0.22 -0.04 3.68 3.89 1va1A15 PRO 531 HD3 0.00 0.39 0.36 -0.04 3.65 4.36 1va1A15 GLY 532 H 0.00 0.00 -0.47 -0.55 8.43 7.42 1va1A15 GLY 532 HA2 -0.00 -0.03 0.24 -0.51 4.01 3.71 1va1A15 GLY 532 HA3 -0.00 0.09 0.53 -0.51 4.01 4.12 1va1A15 LYS 533 H -0.00 0.19 0.22 -0.55 8.42 8.27 1va1A15 LYS 533 HA -0.00 0.14 0.87 -0.75 4.32 4.57 1va1A15 LYS 533 HB2 -0.01 -0.00 -0.02 -0.04 1.87 1.80 1va1A15 LYS 533 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 1va1A15 LYS 533 HG2 -0.01 0.05 0.20 -0.04 1.46 1.66 1va1A15 LYS 533 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1va1A15 LYS 533 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1va1A15 LYS 533 HD3 -0.00 -0.05 0.07 -0.04 1.68 1.65 1va1A15 LYS 533 HE2 -0.00 0.03 0.08 -0.04 2.99 3.06 1va1A15 LYS 533 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 1va1A15 LYS 534 H -0.00 0.20 0.10 -0.55 8.42 8.17 1va1A15 LYS 534 HA -0.01 0.18 0.91 -0.75 4.32 4.64 1va1A15 LYS 534 HB2 0.00 -0.01 0.01 -0.04 1.87 1.84 1va1A15 LYS 534 HB3 0.00 -0.02 -0.06 -0.04 1.79 1.67 1va1A15 LYS 534 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1va1A15 LYS 534 HG3 -0.00 0.14 -0.36 -0.04 1.46 1.20 1va1A15 LYS 534 HD2 0.00 -0.00 -0.15 -0.04 1.69 1.50 1va1A15 LYS 534 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.54 1va1A15 LYS 534 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 1va1A15 LYS 534 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 1va1A15 LYS 535 H -0.02 0.27 0.07 -0.55 8.42 8.19 1va1A15 LYS 535 HA -0.02 0.12 0.76 -0.75 4.32 4.43 1va1A15 LYS 535 HB2 -0.05 -0.01 0.01 -0.04 1.87 1.79 1va1A15 LYS 535 HB3 -0.10 -0.02 -0.04 -0.04 1.79 1.60 1va1A15 LYS 535 HG2 -0.01 0.19 0.05 -0.04 1.46 1.65 1va1A15 LYS 535 HG3 -0.02 -0.06 -0.32 -0.04 1.46 1.02 1va1A15 LYS 535 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 1va1A15 LYS 535 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1va1A15 LYS 535 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.95 1va1A15 LYS 535 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1va1A15 GLN 536 H -0.02 0.26 0.12 -0.55 8.47 8.28 1va1A15 GLN 536 HA -0.07 0.15 0.72 -0.75 4.36 4.40 1va1A15 GLN 536 HB2 0.01 0.02 -0.04 -0.04 2.15 2.10 1va1A15 GLN 536 HB3 -0.02 0.10 -0.11 -0.04 2.02 1.95 1va1A15 GLN 536 HG2 0.01 -0.08 -0.01 -0.04 2.40 2.28 1va1A15 GLN 536 HG3 0.02 0.01 -0.09 -0.04 2.39 2.29 1va1A15 GLN 536 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.88 1va1A15 GLN 536 HE22 0.00 0.03 -0.06 -0.04 7.69 7.62 1va1A15 HIS 537 H 0.05 0.36 0.23 -0.55 8.41 8.50 1va1A15 HIS 537 HA 0.07 0.16 0.87 -0.75 4.63 4.97 1va1A15 HIS 537 HB2 0.18 0.01 0.11 -0.04 3.26 3.53 1va1A15 HIS 537 HB3 0.15 0.00 -0.10 -0.04 3.20 3.21 1va1A15 HIS 537 HD2 0.07 -0.16 -0.49 -0.04 6.97 6.34 1va1A15 HIS 537 HE1 0.03 0.05 -0.12 -0.04 7.75 7.67 1va1A15 ILE 538 H 0.08 0.24 0.11 -0.55 8.25 8.12 1va1A15 ILE 538 HA 0.06 0.35 0.88 -0.75 4.18 4.72 1va1A15 ILE 538 HB -0.20 -0.03 -0.01 -0.04 1.89 1.61 1va1A15 ILE 538 HG12 -0.01 0.11 -0.11 -0.04 1.49 1.44 1va1A15 ILE 538 HG13 0.02 -0.20 -0.48 -0.04 1.21 0.50 1va1A15 ILE 538 HG23 -0.05 0.03 -0.10 -0.04 0.93 0.77 1va1A15 ILE 538 HD13 -0.03 0.01 -0.08 -0.04 0.88 0.74 1va1A15 CYS 539 H 0.08 0.23 -0.02 -0.55 8.50 8.24 1va1A15 CYS 539 HA 0.11 -0.06 0.39 -0.75 4.58 4.26 1va1A15 CYS 539 HB2 0.20 -0.12 -0.07 -0.04 2.97 2.94 1va1A15 CYS 539 HB3 0.10 0.45 0.11 -0.04 2.97 3.60 1va1A15 HIS 540 H 0.10 0.20 0.34 -0.55 8.41 8.50 1va1A15 HIS 540 HA 0.02 0.08 0.32 -0.75 4.63 4.29 1va1A15 HIS 540 HB2 -0.00 -0.08 0.13 -0.04 3.26 3.27 1va1A15 HIS 540 HB3 0.00 -0.01 0.04 -0.04 3.20 3.19 1va1A15 HIS 540 HD2 0.02 0.00 0.03 -0.04 6.97 6.97 1va1A15 HIS 540 HE1 0.04 -0.04 0.07 -0.04 7.75 7.78 1va1A15 ILE 541 H 0.04 -0.11 -0.43 -0.55 8.25 7.19 1va1A15 ILE 541 HA -0.01 0.07 0.42 -0.75 4.18 3.91 1va1A15 ILE 541 HB -0.24 -0.03 -0.02 -0.04 1.89 1.56 1va1A15 ILE 541 HG12 -0.09 0.07 0.02 -0.04 1.49 1.44 1va1A15 ILE 541 HG13 -0.02 -0.05 -0.00 -0.04 1.21 1.10 1va1A15 ILE 541 HG23 -0.13 -0.01 0.07 -0.04 0.93 0.81 1va1A15 ILE 541 HD13 -0.11 0.00 -0.00 -0.04 0.88 0.73 1va1A15 GLN 542 H -0.04 0.07 0.14 -0.55 8.47 8.10 1va1A15 GLN 542 HA 0.01 0.17 0.39 -0.75 4.36 4.18 1va1A15 GLN 542 HB2 -0.01 -0.11 0.11 -0.04 2.15 2.09 1va1A15 GLN 542 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1va1A15 GLN 542 HG2 0.01 -0.00 0.06 -0.04 2.40 2.42 1va1A15 GLN 542 HG3 0.01 0.08 0.04 -0.04 2.39 2.48 1va1A15 GLN 542 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 1va1A15 GLN 542 HE22 0.00 -0.02 0.03 -0.04 7.69 7.67 1va1A15 GLY 543 H -0.12 -0.14 -0.56 -0.55 8.43 7.06 1va1A15 GLY 543 HA2 0.09 0.05 0.31 -0.51 4.01 3.95 1va1A15 GLY 543 HA3 -0.03 -0.10 0.31 -0.51 4.01 3.68 1va1A15 CYS 544 H 0.27 -0.01 0.03 -0.55 8.50 8.24 1va1A15 CYS 544 HA 0.11 0.29 0.86 -0.75 4.58 5.10 1va1A15 CYS 544 HB2 0.11 -0.11 0.19 -0.04 2.97 3.12 1va1A15 CYS 544 HB3 0.22 0.06 0.01 -0.04 2.97 3.22 1va1A15 GLY 545 H 0.07 0.07 0.13 -0.55 8.43 8.15 1va1A15 GLY 545 HA2 0.05 0.16 0.75 -0.51 4.01 4.46 1va1A15 GLY 545 HA3 0.03 0.07 0.34 -0.51 4.01 3.94 1va1A15 LYS 546 H 0.05 -0.02 0.08 -0.55 8.42 7.98 1va1A15 LYS 546 HA -0.04 0.10 0.41 -0.75 4.32 4.03 1va1A15 LYS 546 HB2 -0.17 -0.03 0.23 -0.04 1.87 1.86 1va1A15 LYS 546 HB3 -0.06 -0.02 0.16 -0.04 1.79 1.83 1va1A15 LYS 546 HG2 0.05 -0.10 -0.09 -0.04 1.46 1.28 1va1A15 LYS 546 HG3 -0.07 0.13 -0.14 -0.04 1.46 1.34 1va1A15 LYS 546 HD2 -0.14 -0.03 0.03 -0.04 1.69 1.51 1va1A15 LYS 546 HD3 -0.55 -0.01 -0.04 -0.04 1.68 1.03 1va1A15 LYS 546 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1va1A15 LYS 546 HE3 -0.26 0.05 0.04 -0.04 2.99 2.78 1va1A15 VAL 547 H -0.18 0.12 0.22 -0.55 8.24 7.84 1va1A15 VAL 547 HA 0.02 0.40 0.99 -0.75 4.13 4.79 1va1A15 VAL 547 HB -0.11 -0.04 0.04 -0.04 2.12 1.97 1va1A15 VAL 547 HG13 -0.02 -0.01 0.04 -0.04 0.97 0.94 1va1A15 VAL 547 HG23 -0.04 -0.00 -0.14 -0.04 0.95 0.73 1va1A15 TYR 548 H 0.12 0.25 0.29 -0.55 8.29 8.39 1va1A15 TYR 548 HA 0.08 0.11 0.61 -0.75 4.56 4.61 1va1A15 TYR 548 HB2 0.19 0.09 -0.13 -0.04 3.06 3.16 1va1A15 TYR 548 HB3 0.25 -0.15 0.02 -0.04 2.98 3.06 1va1A15 TYR 548 HD2 0.15 -0.08 -0.11 -0.04 7.15 7.07 1va1A15 TYR 548 HE2 -0.23 -0.02 -0.02 -0.04 6.85 6.54 1va1A15 GLY 549 H 0.31 0.17 0.15 -0.55 8.43 8.51 1va1A15 GLY 549 HA2 -0.12 0.24 0.88 -0.51 4.01 4.50 1va1A15 GLY 549 HA3 0.02 0.08 0.34 -0.51 4.01 3.94 1va1A15 LYS 550 H 0.30 0.14 -0.04 -0.55 8.42 8.27 1va1A15 LYS 550 HA 0.03 0.21 0.73 -0.75 4.32 4.53 1va1A15 LYS 550 HB2 -0.20 0.14 -0.21 -0.04 1.87 1.56 1va1A15 LYS 550 HB3 -0.86 -0.10 0.04 -0.04 1.79 0.84 1va1A15 LYS 550 HG2 -0.20 -0.33 0.05 -0.04 1.46 0.94 1va1A15 LYS 550 HG3 -0.12 0.16 0.12 -0.04 1.46 1.57 1va1A15 LYS 550 HD2 -0.32 0.08 -0.02 -0.04 1.69 1.39 1va1A15 LYS 550 HD3 -0.53 -0.07 -0.03 -0.04 1.68 1.00 1va1A15 LYS 550 HE2 -0.09 -0.02 0.03 -0.04 2.99 2.87 1va1A15 LYS 550 HE3 -0.06 0.08 0.01 -0.04 2.99 2.98 1va1A15 THR 551 H 0.08 0.28 0.13 -0.55 8.28 8.22 1va1A15 THR 551 HA -0.19 0.13 0.46 -0.75 4.39 4.04 1va1A15 THR 551 HB 0.01 0.09 0.09 -0.04 4.32 4.46 1va1A15 THR 551 HG23 -0.00 0.01 0.06 -0.04 1.22 1.24 1va1A15 SER 552 H -0.10 0.12 -0.10 -0.55 8.46 7.83 1va1A15 SER 552 HA -0.04 0.12 0.37 -0.75 4.49 4.19 1va1A15 SER 552 HB2 -0.17 0.01 -0.01 -0.04 3.95 3.74 1va1A15 SER 552 HB3 -0.02 0.08 0.05 -0.04 3.93 4.00 1va1A15 HIS 553 H -0.21 0.14 -0.58 -0.55 8.41 7.21 1va1A15 HIS 553 HA -0.14 0.12 0.48 -0.75 4.63 4.33 1va1A15 HIS 553 HB2 -0.32 0.16 0.09 -0.04 3.26 3.15 1va1A15 HIS 553 HB3 -0.67 0.04 0.05 -0.04 3.20 2.58 1va1A15 HIS 553 HD2 0.29 -0.09 0.05 -0.04 6.97 7.18 1va1A15 HIS 553 HE1 0.02 0.05 -0.04 -0.04 7.75 7.73 1va1A15 LEU 554 H -0.10 0.28 -0.29 -0.55 8.37 7.71 1va1A15 LEU 554 HA -0.07 0.05 0.40 -0.75 4.35 3.98 1va1A15 LEU 554 HB2 -0.16 0.03 0.22 -0.04 1.64 1.70 1va1A15 LEU 554 HB3 -0.08 0.03 -0.04 -0.04 1.64 1.51 1va1A15 LEU 554 HG 0.00 -0.01 -0.02 -0.04 1.64 1.57 1va1A15 LEU 554 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.69 1va1A15 LEU 554 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.64 1va1A15 ARG 555 H -0.04 0.35 -0.23 -0.55 8.46 7.98 1va1A15 ARG 555 HA -0.00 0.07 0.41 -0.75 4.34 4.06 1va1A15 ARG 555 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 1va1A15 ARG 555 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.84 1va1A15 ARG 555 HG2 -0.00 -0.05 0.12 -0.04 1.67 1.69 1va1A15 ARG 555 HG3 0.01 -0.02 0.08 -0.04 1.67 1.69 1va1A15 ARG 555 HD2 0.02 -0.02 -0.19 -0.04 3.22 2.98 1va1A15 ARG 555 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1va1A15 ALA 556 H -0.00 0.23 -0.34 -0.55 8.40 7.74 1va1A15 ALA 556 HA 0.04 0.10 0.53 -0.75 4.34 4.25 1va1A15 ALA 556 HB3 -0.04 0.04 0.09 -0.04 1.41 1.45 1va1A15 HIS 557 H 0.02 0.54 -0.03 -0.55 8.41 8.41 1va1A15 HIS 557 HA -0.04 0.07 0.46 -0.75 4.63 4.37 1va1A15 HIS 557 HB2 -0.11 -0.01 0.08 -0.04 3.26 3.18 1va1A15 HIS 557 HB3 -0.10 0.04 0.11 -0.04 3.20 3.21 1va1A15 HIS 557 HD2 0.14 -0.02 -0.13 -0.04 6.97 6.92 1va1A15 HIS 557 HE1 -0.05 0.01 -0.01 -0.04 7.75 7.65 1va1A15 LEU 558 H 0.02 0.43 -0.37 -0.55 8.37 7.91 1va1A15 LEU 558 HA -0.04 0.02 0.46 -0.75 4.35 4.04 1va1A15 LEU 558 HB2 0.01 0.10 0.21 -0.04 1.64 1.92 1va1A15 LEU 558 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.53 1va1A15 LEU 558 HG -0.01 0.01 0.03 -0.04 1.64 1.63 1va1A15 LEU 558 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.72 1va1A15 LEU 558 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1va1A15 ARG 559 H 0.08 0.40 -0.19 -0.55 8.46 8.19 1va1A15 ARG 559 HA 0.07 0.01 0.38 -0.75 4.34 4.04 1va1A15 ARG 559 HB2 0.12 -0.04 0.07 -0.04 1.90 2.01 1va1A15 ARG 559 HB3 0.08 0.03 0.16 -0.04 1.80 2.04 1va1A15 ARG 559 HG2 0.13 0.03 0.27 -0.04 1.67 2.07 1va1A15 ARG 559 HG3 0.36 0.06 -0.01 -0.04 1.67 2.03 1va1A15 ARG 559 HD2 0.14 -0.05 0.02 -0.04 3.22 3.29 1va1A15 ARG 559 HD3 0.23 -0.03 0.03 -0.04 3.22 3.41 1va1A15 TRP 560 H 0.29 0.21 -0.60 -0.55 7.97 7.32 1va1A15 TRP 560 HA -0.03 0.04 0.40 -0.75 4.62 4.28 1va1A15 TRP 560 HB2 -0.01 0.06 0.13 -0.04 3.23 3.36 1va1A15 TRP 560 HB3 -0.12 0.04 -0.03 -0.04 3.23 3.08 1va1A15 TRP 560 HD1 -0.04 -0.01 -0.03 -0.04 7.22 7.10 1va1A15 TRP 560 HE1 -0.01 -0.02 -0.00 -0.04 10.20 10.12 1va1A15 TRP 560 HE3 -0.01 0.01 -0.09 -0.04 7.59 7.47 1va1A15 TRP 560 HZ2 -0.00 -0.02 -0.00 -0.04 7.44 7.37 1va1A15 TRP 560 HZ3 -0.00 -0.02 -0.03 -0.04 7.13 7.04 1va1A15 TRP 560 HH2 -0.00 -0.02 -0.01 -0.04 7.19 7.12 1va1A15 HIS 561 H 0.10 0.28 -0.29 -0.55 8.41 7.95 1va1A15 HIS 561 HA 0.02 -0.00 0.46 -0.75 4.63 4.35 1va1A15 HIS 561 HB2 -0.08 0.15 0.22 -0.04 3.26 3.51 1va1A15 HIS 561 HB3 -0.03 0.02 0.03 -0.04 3.20 3.17 1va1A15 HIS 561 HD2 -0.66 0.04 -0.03 -0.04 6.97 6.28 1va1A15 HIS 561 HE1 0.13 -0.06 0.02 -0.04 7.75 7.80 1va1A15 THR 562 H 0.06 0.20 -0.29 -0.55 8.28 7.71 1va1A15 THR 562 HA 0.00 -0.02 0.29 -0.75 4.39 3.91 1va1A15 THR 562 HB -0.04 -0.16 0.11 -0.04 4.32 4.20 1va1A15 THR 562 HG23 -0.11 0.12 -0.22 -0.04 1.22 0.97 1va1A15 GLY 563 H -0.01 0.09 0.11 -0.55 8.43 8.07 1va1A15 GLY 563 HA2 -0.00 0.04 0.53 -0.51 4.01 4.07 1va1A15 GLY 563 HA3 -0.01 -0.03 0.38 -0.51 4.01 3.84 1va1A15 GLU 564 H -0.00 0.25 0.28 -0.55 8.60 8.58 1va1A15 GLU 564 HA -0.00 0.14 0.71 -0.75 4.29 4.39 1va1A15 GLU 564 HB2 0.01 -0.13 0.13 -0.04 2.09 2.07 1va1A15 GLU 564 HB3 0.01 0.11 -0.18 -0.04 1.99 1.89 1va1A15 GLU 564 HG2 0.07 0.23 -0.02 -0.04 2.34 2.58 1va1A15 GLU 564 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 1va1A15 ARG 565 H 0.00 0.21 0.06 -0.55 8.46 8.18 1va1A15 ARG 565 HA -0.01 0.24 0.73 -0.75 4.34 4.55 1va1A15 ARG 565 HB2 -0.00 0.03 0.07 -0.04 1.90 1.96 1va1A15 ARG 565 HB3 -0.00 0.02 -0.03 -0.04 1.80 1.75 1va1A15 ARG 565 HG2 0.00 -0.02 0.11 -0.04 1.67 1.72 1va1A15 ARG 565 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 1va1A15 ARG 565 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1va1A15 ARG 565 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18