============================================================================= 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 -2.351 -2.808 -4.876 -99.200 -91.000 HIS 12 0.900 -1.724 -3.099 6.220 -99.200 -91.000 TYR 20 0.840 0.052 2.681 -2.123 -99.200 -91.000 HIS 25 0.900 5.191 4.545 -5.240 -99.200 -91.000 HIS 29 0.900 3.001 4.927 2.722 -99.200 -91.000 TRP 32 1.040 8.940 8.218 4.758 -99.200 -91.000 TRP6 32 1.020 9.398 8.922 2.553 -99.200 -91.000 HIS 33 0.900 2.679 4.770 7.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A9 MET 1 HA 0.00 -0.15 0.22 -0.75 4.52 3.84 1va1A9 MET 1 HB2 0.00 -0.02 0.06 -0.04 2.15 2.16 1va1A9 MET 1 HB3 0.01 0.10 -0.11 -0.04 2.03 1.98 1va1A9 MET 1 HG2 0.00 -0.02 -0.01 -0.04 2.63 2.57 1va1A9 MET 1 HG3 0.00 -0.03 0.04 -0.04 2.56 2.53 1va1A9 MET 1 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 1va1A9 ASP 530 H 0.01 0.01 0.11 -0.55 8.40 7.98 1va1A9 ASP 530 HA 0.01 0.15 0.70 -0.75 4.63 4.73 1va1A9 ASP 530 HB2 0.01 -0.05 0.17 -0.04 2.71 2.79 1va1A9 ASP 530 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 1va1A9 PRO 531 HA 0.01 0.03 0.34 -0.51 4.44 4.31 1va1A9 PRO 531 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 1va1A9 PRO 531 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1va1A9 PRO 531 HG2 0.01 0.05 0.06 -0.04 2.03 2.10 1va1A9 PRO 531 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1va1A9 PRO 531 HD2 0.01 0.05 0.15 -0.04 3.68 3.84 1va1A9 PRO 531 HD3 0.01 0.08 0.22 -0.04 3.65 3.92 1va1A9 GLY 532 H 0.01 0.08 0.04 -0.55 8.43 8.02 1va1A9 GLY 532 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 1va1A9 GLY 532 HA3 0.01 0.28 0.83 -0.51 4.01 4.62 1va1A9 LYS 533 H 0.01 0.34 -0.01 -0.55 8.42 8.22 1va1A9 LYS 533 HA 0.01 0.12 0.78 -0.75 4.32 4.47 1va1A9 LYS 533 HB2 0.01 0.01 -0.07 -0.04 1.87 1.78 1va1A9 LYS 533 HB3 0.01 0.13 0.03 -0.04 1.79 1.93 1va1A9 LYS 533 HG2 0.01 0.17 0.04 -0.04 1.46 1.64 1va1A9 LYS 533 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 1va1A9 LYS 533 HD2 0.00 -0.01 0.04 -0.04 1.69 1.69 1va1A9 LYS 533 HD3 0.01 0.01 0.11 -0.04 1.68 1.77 1va1A9 LYS 533 HE2 0.00 -0.05 0.09 -0.04 2.99 2.99 1va1A9 LYS 533 HE3 0.01 0.05 0.19 -0.04 2.99 3.20 1va1A9 LYS 534 H 0.01 0.10 0.15 -0.55 8.42 8.13 1va1A9 LYS 534 HA 0.03 0.14 0.69 -0.75 4.32 4.42 1va1A9 LYS 534 HB2 0.00 0.00 0.06 -0.04 1.87 1.89 1va1A9 LYS 534 HB3 0.01 0.02 0.13 -0.04 1.79 1.91 1va1A9 LYS 534 HG2 0.01 -0.06 -0.07 -0.04 1.46 1.31 1va1A9 LYS 534 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1va1A9 LYS 534 HD2 0.03 0.01 0.06 -0.04 1.69 1.75 1va1A9 LYS 534 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1va1A9 LYS 534 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1va1A9 LYS 534 HE3 0.01 0.02 0.04 -0.04 2.99 3.01 1va1A9 LYS 535 H 0.05 0.17 0.20 -0.55 8.42 8.29 1va1A9 LYS 535 HA 0.03 0.18 0.78 -0.75 4.32 4.56 1va1A9 LYS 535 HB2 0.08 0.03 0.04 -0.04 1.87 1.98 1va1A9 LYS 535 HB3 0.05 0.12 -0.14 -0.04 1.79 1.78 1va1A9 LYS 535 HG2 0.20 -0.09 -0.05 -0.04 1.46 1.49 1va1A9 LYS 535 HG3 0.12 0.03 -0.12 -0.04 1.46 1.45 1va1A9 LYS 535 HD2 0.05 0.12 -0.12 -0.04 1.69 1.70 1va1A9 LYS 535 HD3 0.07 -0.08 -0.00 -0.04 1.68 1.62 1va1A9 LYS 535 HE2 0.08 -0.07 -0.04 -0.04 2.99 2.91 1va1A9 LYS 535 HE3 0.03 0.03 -0.05 -0.04 2.99 2.97 1va1A9 GLN 536 H 0.03 0.19 0.13 -0.55 8.47 8.28 1va1A9 GLN 536 HA -0.13 0.13 0.84 -0.75 4.36 4.45 1va1A9 GLN 536 HB2 -0.03 0.02 -0.05 -0.04 2.15 2.05 1va1A9 GLN 536 HB3 -0.03 0.00 -0.02 -0.04 2.02 1.94 1va1A9 GLN 536 HG2 0.02 -0.04 0.14 -0.04 2.40 2.49 1va1A9 GLN 536 HG3 0.02 0.02 -0.11 -0.04 2.39 2.28 1va1A9 GLN 536 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1va1A9 GLN 536 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 1va1A9 HIS 537 H -0.18 0.34 0.24 -0.55 8.41 8.26 1va1A9 HIS 537 HA 0.09 0.12 0.69 -0.75 4.63 4.78 1va1A9 HIS 537 HB2 0.35 -0.04 0.12 -0.04 3.26 3.66 1va1A9 HIS 537 HB3 0.12 0.02 -0.00 -0.04 3.20 3.29 1va1A9 HIS 537 HD2 -0.04 -0.13 -0.48 -0.04 6.97 6.27 1va1A9 HIS 537 HE1 0.02 0.04 -0.06 -0.04 7.75 7.71 1va1A9 ILE 538 H 0.16 0.23 0.19 -0.55 8.25 8.27 1va1A9 ILE 538 HA 0.02 0.21 0.89 -0.75 4.18 4.55 1va1A9 ILE 538 HB 0.06 -0.00 -0.02 -0.04 1.89 1.89 1va1A9 ILE 538 HG12 -0.01 0.08 -0.09 -0.04 1.49 1.43 1va1A9 ILE 538 HG13 0.04 -0.14 -0.54 -0.04 1.21 0.53 1va1A9 ILE 538 HG23 0.01 0.08 -0.01 -0.04 0.93 0.97 1va1A9 ILE 538 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 1va1A9 CYS 539 H 0.06 0.20 0.05 -0.55 8.50 8.27 1va1A9 CYS 539 HA 0.23 -0.02 0.41 -0.75 4.58 4.45 1va1A9 CYS 539 HB2 0.16 -0.05 0.07 -0.04 2.97 3.11 1va1A9 CYS 539 HB3 0.13 0.17 0.12 -0.04 2.97 3.35 1va1A9 HIS 540 H 0.30 0.12 0.21 -0.55 8.41 8.50 1va1A9 HIS 540 HA 0.02 0.20 0.65 -0.75 4.63 4.74 1va1A9 HIS 540 HB2 0.01 0.01 0.19 -0.04 3.26 3.43 1va1A9 HIS 540 HB3 0.03 0.06 0.11 -0.04 3.20 3.36 1va1A9 HIS 540 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 1va1A9 HIS 540 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 1va1A9 ILE 541 H 0.08 0.09 -0.60 -0.55 8.25 7.27 1va1A9 ILE 541 HA -0.16 0.22 0.90 -0.75 4.18 4.39 1va1A9 ILE 541 HB -0.29 -0.06 -0.04 -0.04 1.89 1.45 1va1A9 ILE 541 HG12 0.10 -0.15 -0.25 -0.04 1.49 1.15 1va1A9 ILE 541 HG13 -0.13 0.04 -0.08 -0.04 1.21 1.00 1va1A9 ILE 541 HG23 -0.20 0.01 -0.13 -0.04 0.93 0.57 1va1A9 ILE 541 HD13 -0.42 0.05 -0.11 -0.04 0.88 0.36 1va1A9 GLN 542 H -0.09 0.16 0.06 -0.55 8.47 8.06 1va1A9 GLN 542 HA -0.02 0.13 0.42 -0.75 4.36 4.14 1va1A9 GLN 542 HB2 -0.01 0.04 0.15 -0.04 2.15 2.28 1va1A9 GLN 542 HB3 -0.03 0.01 0.12 -0.04 2.02 2.07 1va1A9 GLN 542 HG2 -0.04 -0.00 0.09 -0.04 2.40 2.42 1va1A9 GLN 542 HG3 -0.04 -0.03 0.09 -0.04 2.39 2.36 1va1A9 GLN 542 HE21 0.00 -0.00 0.12 -0.04 6.97 7.04 1va1A9 GLN 542 HE22 0.01 -0.00 0.07 -0.04 7.69 7.73 1va1A9 GLY 543 H -0.02 0.75 0.08 -0.55 8.43 8.69 1va1A9 GLY 543 HA2 0.07 0.20 0.89 -0.51 4.01 4.66 1va1A9 GLY 543 HA3 0.12 -0.07 0.24 -0.51 4.01 3.79 1va1A9 CYS 544 H 0.19 0.07 0.16 -0.55 8.50 8.37 1va1A9 CYS 544 HA 0.05 0.28 0.93 -0.75 4.58 5.09 1va1A9 CYS 544 HB2 0.01 -0.06 0.18 -0.04 2.97 3.05 1va1A9 CYS 544 HB3 0.12 0.08 -0.03 -0.04 2.97 3.10 1va1A9 GLY 545 H -0.01 0.13 0.12 -0.55 8.43 8.11 1va1A9 GLY 545 HA2 0.00 0.20 0.83 -0.51 4.01 4.54 1va1A9 GLY 545 HA3 -0.02 0.05 0.38 -0.51 4.01 3.92 1va1A9 LYS 546 H -0.09 -0.00 0.04 -0.55 8.42 7.82 1va1A9 LYS 546 HA -0.16 0.13 0.46 -0.75 4.32 3.99 1va1A9 LYS 546 HB2 -0.31 -0.02 0.17 -0.04 1.87 1.68 1va1A9 LYS 546 HB3 -0.23 0.00 0.13 -0.04 1.79 1.65 1va1A9 LYS 546 HG2 -0.27 -0.10 -0.05 -0.04 1.46 1.00 1va1A9 LYS 546 HG3 -0.82 0.02 -0.21 -0.04 1.46 0.42 1va1A9 LYS 546 HD2 -0.44 0.02 0.01 -0.04 1.69 1.23 1va1A9 LYS 546 HD3 -0.88 -0.01 -0.05 -0.04 1.68 0.70 1va1A9 LYS 546 HE2 -0.30 0.01 -0.07 -0.04 2.99 2.59 1va1A9 LYS 546 HE3 -0.21 -0.01 -0.11 -0.04 2.99 2.61 1va1A9 VAL 547 H -0.33 0.19 0.17 -0.55 8.24 7.71 1va1A9 VAL 547 HA -0.40 0.24 0.71 -0.75 4.13 3.92 1va1A9 VAL 547 HB -0.14 -0.04 0.01 -0.04 2.12 1.91 1va1A9 VAL 547 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.75 1va1A9 VAL 547 HG23 -0.11 0.04 -0.25 -0.04 0.95 0.58 1va1A9 TYR 548 H -0.09 0.48 0.23 -0.55 8.29 8.37 1va1A9 TYR 548 HA -0.11 0.16 0.77 -0.75 4.56 4.62 1va1A9 TYR 548 HB2 -0.03 -0.13 0.02 -0.04 3.06 2.88 1va1A9 TYR 548 HB3 -0.18 0.11 0.03 -0.04 2.98 2.90 1va1A9 TYR 548 HD2 -0.02 0.00 0.03 -0.04 7.15 7.13 1va1A9 TYR 548 HE2 0.12 0.01 -0.28 -0.04 6.85 6.66 1va1A9 GLY 549 H 0.02 0.21 0.12 -0.55 8.43 8.23 1va1A9 GLY 549 HA2 -0.29 0.21 0.88 -0.51 4.01 4.30 1va1A9 GLY 549 HA3 -0.08 0.08 0.41 -0.51 4.01 3.90 1va1A9 LYS 550 H 0.03 0.16 -0.45 -0.55 8.42 7.61 1va1A9 LYS 550 HA 0.10 0.19 0.76 -0.75 4.32 4.62 1va1A9 LYS 550 HB2 0.07 0.07 -0.20 -0.04 1.87 1.76 1va1A9 LYS 550 HB3 0.12 -0.14 0.08 -0.04 1.79 1.81 1va1A9 LYS 550 HG2 0.06 -0.19 0.05 -0.04 1.46 1.34 1va1A9 LYS 550 HG3 0.06 0.16 0.13 -0.04 1.46 1.77 1va1A9 LYS 550 HD2 0.10 -0.03 -0.02 -0.04 1.69 1.71 1va1A9 LYS 550 HD3 0.05 0.03 0.01 -0.04 1.68 1.72 1va1A9 LYS 550 HE2 0.04 0.06 0.02 -0.04 2.99 3.07 1va1A9 LYS 550 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.98 1va1A9 THR 551 H 0.17 0.30 0.12 -0.55 8.28 8.32 1va1A9 THR 551 HA -0.02 0.10 0.41 -0.75 4.39 4.12 1va1A9 THR 551 HB -0.07 0.06 0.01 -0.04 4.32 4.27 1va1A9 THR 551 HG23 -0.32 0.03 0.03 -0.04 1.22 0.92 1va1A9 SER 552 H 0.03 0.09 -0.28 -0.55 8.46 7.75 1va1A9 SER 552 HA -0.02 0.11 0.38 -0.75 4.49 4.21 1va1A9 SER 552 HB2 0.02 -0.04 0.04 -0.04 3.95 3.93 1va1A9 SER 552 HB3 -0.02 0.07 -0.03 -0.04 3.93 3.92 1va1A9 HIS 553 H 0.06 0.27 -0.40 -0.55 8.41 7.79 1va1A9 HIS 553 HA 0.01 0.11 0.50 -0.75 4.63 4.49 1va1A9 HIS 553 HB2 -0.03 -0.02 0.11 -0.04 3.26 3.28 1va1A9 HIS 553 HB3 -0.16 0.03 -0.06 -0.04 3.20 2.96 1va1A9 HIS 553 HD2 0.05 -0.02 -0.01 -0.04 6.97 6.94 1va1A9 HIS 553 HE1 0.10 0.04 -0.01 -0.04 7.75 7.83 1va1A9 LEU 554 H -0.18 0.24 -0.22 -0.55 8.37 7.67 1va1A9 LEU 554 HA -0.24 0.03 0.33 -0.75 4.35 3.72 1va1A9 LEU 554 HB2 -0.29 -0.03 0.12 -0.04 1.64 1.39 1va1A9 LEU 554 HB3 -0.11 0.12 0.10 -0.04 1.64 1.71 1va1A9 LEU 554 HG 0.05 -0.04 -0.02 -0.04 1.64 1.58 1va1A9 LEU 554 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 1va1A9 LEU 554 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.66 1va1A9 ARG 555 H -0.03 0.36 -0.26 -0.55 8.46 7.98 1va1A9 ARG 555 HA 0.01 0.05 0.40 -0.75 4.34 4.04 1va1A9 ARG 555 HB2 -0.02 0.07 0.13 -0.04 1.90 2.04 1va1A9 ARG 555 HB3 -0.01 0.06 -0.01 -0.04 1.80 1.80 1va1A9 ARG 555 HG2 -0.00 -0.00 0.03 -0.04 1.67 1.65 1va1A9 ARG 555 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.62 1va1A9 ARG 555 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.17 1va1A9 ARG 555 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1va1A9 ALA 556 H 0.01 0.29 -0.16 -0.55 8.40 8.00 1va1A9 ALA 556 HA 0.04 0.05 0.38 -0.75 4.34 4.06 1va1A9 ALA 556 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 1va1A9 HIS 557 H 0.25 0.38 -0.42 -0.55 8.41 8.08 1va1A9 HIS 557 HA 0.34 0.09 0.55 -0.75 4.63 4.86 1va1A9 HIS 557 HB2 0.32 -0.02 0.03 -0.04 3.26 3.56 1va1A9 HIS 557 HB3 0.25 0.08 0.11 -0.04 3.20 3.59 1va1A9 HIS 557 HD2 0.46 -0.02 -0.10 -0.04 6.97 7.27 1va1A9 HIS 557 HE1 -0.29 0.02 -0.04 -0.04 7.75 7.39 1va1A9 LEU 558 H 0.13 0.67 0.01 -0.55 8.37 8.63 1va1A9 LEU 558 HA 0.03 -0.03 0.42 -0.75 4.35 4.01 1va1A9 LEU 558 HB2 0.05 0.17 0.16 -0.04 1.64 1.98 1va1A9 LEU 558 HB3 0.05 0.05 0.07 -0.04 1.64 1.77 1va1A9 LEU 558 HG 0.07 -0.04 0.04 -0.04 1.64 1.67 1va1A9 LEU 558 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 1va1A9 LEU 558 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.85 1va1A9 ARG 559 H 0.08 0.55 -0.17 -0.55 8.46 8.37 1va1A9 ARG 559 HA 0.04 0.01 0.38 -0.75 4.34 4.01 1va1A9 ARG 559 HB2 -0.03 0.00 0.04 -0.04 1.90 1.87 1va1A9 ARG 559 HB3 0.01 -0.04 0.09 -0.04 1.80 1.81 1va1A9 ARG 559 HG2 0.04 -0.04 0.13 -0.04 1.67 1.75 1va1A9 ARG 559 HG3 0.06 0.06 -0.05 -0.04 1.67 1.70 1va1A9 ARG 559 HD2 -0.14 -0.01 -0.07 -0.04 3.22 2.96 1va1A9 ARG 559 HD3 -0.07 -0.09 0.00 -0.04 3.22 3.02 1va1A9 TRP 560 H 0.25 0.17 -0.63 -0.55 7.97 7.22 1va1A9 TRP 560 HA -0.00 0.08 0.39 -0.75 4.62 4.34 1va1A9 TRP 560 HB2 0.05 0.05 0.17 -0.04 3.23 3.45 1va1A9 TRP 560 HB3 -0.06 -0.02 -0.01 -0.04 3.23 3.10 1va1A9 TRP 560 HD1 -0.02 0.07 0.03 -0.04 7.22 7.26 1va1A9 TRP 560 HE1 0.00 -0.01 0.01 -0.04 10.20 10.16 1va1A9 TRP 560 HE3 0.08 0.07 0.00 -0.04 7.59 7.71 1va1A9 TRP 560 HZ2 0.01 -0.01 -0.00 -0.04 7.44 7.39 1va1A9 TRP 560 HZ3 0.04 -0.05 -0.02 -0.04 7.13 7.07 1va1A9 TRP 560 HH2 0.02 -0.03 -0.01 -0.04 7.19 7.13 1va1A9 HIS 561 H 0.15 0.29 -0.20 -0.55 8.41 8.11 1va1A9 HIS 561 HA 0.11 0.01 0.34 -0.75 4.63 4.34 1va1A9 HIS 561 HB2 -0.03 0.15 0.18 -0.04 3.26 3.52 1va1A9 HIS 561 HB3 0.01 -0.08 -0.07 -0.04 3.20 3.02 1va1A9 HIS 561 HD2 -0.60 0.02 -0.09 -0.04 6.97 6.26 1va1A9 HIS 561 HE1 0.08 -0.07 -0.04 -0.04 7.75 7.67 1va1A9 THR 562 H 0.14 0.39 -0.20 -0.55 8.28 8.06 1va1A9 THR 562 HA 0.07 -0.10 0.45 -0.75 4.39 4.06 1va1A9 THR 562 HB 0.04 -0.05 0.02 -0.04 4.32 4.28 1va1A9 THR 562 HG23 0.05 -0.04 -0.01 -0.04 1.22 1.18 1va1A9 GLY 563 H 0.06 0.04 0.22 -0.55 8.43 8.20 1va1A9 GLY 563 HA2 0.04 -0.14 0.33 -0.51 4.01 3.73 1va1A9 GLY 563 HA3 0.04 0.25 0.88 -0.51 4.01 4.67 1va1A9 GLU 564 H 0.05 -0.11 0.18 -0.55 8.60 8.18 1va1A9 GLU 564 HA 0.08 0.31 0.95 -0.75 4.29 4.88 1va1A9 GLU 564 HB2 0.06 -0.14 0.17 -0.04 2.09 2.14 1va1A9 GLU 564 HB3 0.06 0.00 0.01 -0.04 1.99 2.03 1va1A9 GLU 564 HG2 0.11 0.09 -0.02 -0.04 2.34 2.48 1va1A9 GLU 564 HG3 0.12 0.21 -0.05 -0.04 2.34 2.58 1va1A9 ARG 565 H 0.04 -0.03 0.10 -0.55 8.46 8.02 1va1A9 ARG 565 HA 0.03 0.23 0.47 -0.75 4.34 4.32 1va1A9 ARG 565 HB2 0.03 -0.03 -0.08 -0.04 1.90 1.78 1va1A9 ARG 565 HB3 0.02 0.00 0.06 -0.04 1.80 1.84 1va1A9 ARG 565 HG2 0.03 0.28 0.12 -0.04 1.67 2.06 1va1A9 ARG 565 HG3 0.03 -0.02 -0.10 -0.04 1.67 1.54 1va1A9 ARG 565 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1va1A9 ARG 565 HD3 0.02 -0.03 0.04 -0.04 3.22 3.21