============================================================================= 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 0.653 -4.103 -3.359 -99.200 -91.000 HIS 12 0.900 -4.802 -3.705 6.300 -99.200 -91.000 TYR 20 0.840 2.387 2.806 -4.583 -99.200 -91.000 HIS 25 0.900 6.701 1.362 -7.072 -99.200 -91.000 HIS 29 0.900 3.239 4.901 1.709 -99.200 -91.000 TRP 32 1.040 6.793 10.250 4.111 -99.200 -91.000 TRP6 32 1.020 7.414 10.803 1.903 -99.200 -91.000 HIS 33 0.900 1.955 4.828 6.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A20 MET 1 HA 0.00 -0.09 0.20 -0.75 4.52 3.88 1va1A20 MET 1 HB2 0.00 -0.01 -0.09 -0.04 2.15 2.01 1va1A20 MET 1 HB3 0.00 -0.02 0.03 -0.04 2.03 2.00 1va1A20 MET 1 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.62 1va1A20 MET 1 HG3 0.00 0.01 0.10 -0.04 2.56 2.63 1va1A20 MET 1 HE3 0.00 0.00 -0.10 -0.04 2.10 1.96 1va1A20 ASP 530 H 0.00 0.19 0.08 -0.55 8.40 8.13 1va1A20 ASP 530 HA 0.00 0.13 0.53 -0.75 4.63 4.54 1va1A20 ASP 530 HB2 0.00 -0.01 -0.34 -0.04 2.71 2.32 1va1A20 ASP 530 HB3 0.00 -0.03 -0.19 -0.04 2.70 2.44 1va1A20 PRO 531 HA 0.00 0.04 0.46 -0.51 4.44 4.44 1va1A20 PRO 531 HB2 0.00 0.02 0.10 -0.04 2.28 2.37 1va1A20 PRO 531 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1va1A20 PRO 531 HG2 0.00 0.03 0.16 -0.04 2.03 2.18 1va1A20 PRO 531 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1va1A20 PRO 531 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 1va1A20 PRO 531 HD3 0.00 0.13 0.14 -0.04 3.65 3.88 1va1A20 GLY 532 H 0.00 0.27 0.25 -0.55 8.43 8.41 1va1A20 GLY 532 HA2 0.00 0.05 0.39 -0.51 4.01 3.95 1va1A20 GLY 532 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1va1A20 LYS 533 H 0.00 0.11 0.13 -0.55 8.42 8.11 1va1A20 LYS 533 HA 0.01 0.06 0.56 -0.75 4.32 4.20 1va1A20 LYS 533 HB2 0.00 -0.00 0.14 -0.04 1.87 1.97 1va1A20 LYS 533 HB3 0.00 0.02 0.00 -0.04 1.79 1.78 1va1A20 LYS 533 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1va1A20 LYS 533 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1va1A20 LYS 533 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1va1A20 LYS 533 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1va1A20 LYS 533 HE2 0.01 0.01 0.08 -0.04 2.99 3.05 1va1A20 LYS 533 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1va1A20 LYS 534 H 0.01 0.22 0.26 -0.55 8.42 8.35 1va1A20 LYS 534 HA 0.01 0.13 0.75 -0.75 4.32 4.45 1va1A20 LYS 534 HB2 0.01 -0.04 -0.03 -0.04 1.87 1.77 1va1A20 LYS 534 HB3 0.01 0.11 -0.11 -0.04 1.79 1.76 1va1A20 LYS 534 HG2 0.01 0.16 -0.02 -0.04 1.46 1.56 1va1A20 LYS 534 HG3 0.02 -0.06 0.15 -0.04 1.46 1.53 1va1A20 LYS 534 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 1va1A20 LYS 534 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 1va1A20 LYS 534 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1va1A20 LYS 534 HE3 0.02 -0.03 0.00 -0.04 2.99 2.95 1va1A20 LYS 535 H 0.01 0.23 0.08 -0.55 8.42 8.18 1va1A20 LYS 535 HA 0.03 0.13 0.83 -0.75 4.32 4.56 1va1A20 LYS 535 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 1va1A20 LYS 535 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.74 1va1A20 LYS 535 HG2 0.01 0.12 -0.50 -0.04 1.46 1.06 1va1A20 LYS 535 HG3 0.00 -0.02 -0.09 -0.04 1.46 1.31 1va1A20 LYS 535 HD2 0.04 -0.03 0.03 -0.04 1.69 1.68 1va1A20 LYS 535 HD3 0.03 0.08 0.09 -0.04 1.68 1.84 1va1A20 LYS 535 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 1va1A20 LYS 535 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.95 1va1A20 GLN 536 H 0.07 0.26 0.15 -0.55 8.47 8.40 1va1A20 GLN 536 HA 0.02 0.21 0.88 -0.75 4.36 4.71 1va1A20 GLN 536 HB2 0.06 0.00 -0.02 -0.04 2.15 2.15 1va1A20 GLN 536 HB3 0.07 0.01 -0.03 -0.04 2.02 2.03 1va1A20 GLN 536 HG2 0.02 0.02 -0.03 -0.04 2.40 2.36 1va1A20 GLN 536 HG3 0.02 0.20 -0.43 -0.04 2.39 2.13 1va1A20 GLN 536 HE21 0.02 0.03 -0.06 -0.04 6.97 6.91 1va1A20 GLN 536 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 1va1A20 HIS 537 H 0.15 0.10 0.25 -0.55 8.41 8.38 1va1A20 HIS 537 HA 0.08 0.17 0.88 -0.75 4.63 5.01 1va1A20 HIS 537 HB2 0.21 -0.10 0.23 -0.04 3.26 3.56 1va1A20 HIS 537 HB3 0.15 0.01 -0.08 -0.04 3.20 3.23 1va1A20 HIS 537 HD2 0.11 0.06 -0.31 -0.04 6.97 6.77 1va1A20 HIS 537 HE1 0.03 0.04 -0.17 -0.04 7.75 7.61 1va1A20 ILE 538 H 0.14 0.23 0.07 -0.55 8.25 8.14 1va1A20 ILE 538 HA 0.13 0.22 0.69 -0.75 4.18 4.47 1va1A20 ILE 538 HB 0.24 -0.02 0.02 -0.04 1.89 2.09 1va1A20 ILE 538 HG12 0.10 0.05 -0.07 -0.04 1.49 1.53 1va1A20 ILE 538 HG13 0.10 -0.00 -0.22 -0.04 1.21 1.05 1va1A20 ILE 538 HG23 0.07 0.02 -0.16 -0.04 0.93 0.82 1va1A20 ILE 538 HD13 0.10 0.02 -0.07 -0.04 0.88 0.89 1va1A20 CYS 539 H 0.12 0.22 0.08 -0.55 8.50 8.37 1va1A20 CYS 539 HA 0.08 0.07 0.50 -0.75 4.58 4.49 1va1A20 CYS 539 HB2 0.15 -0.08 0.18 -0.04 2.97 3.17 1va1A20 CYS 539 HB3 0.08 -0.03 0.09 -0.04 2.97 3.08 1va1A20 HIS 540 H 0.11 0.24 0.12 -0.55 8.41 8.33 1va1A20 HIS 540 HA -0.04 0.21 0.59 -0.75 4.63 4.64 1va1A20 HIS 540 HB2 -0.05 0.00 0.12 -0.04 3.26 3.29 1va1A20 HIS 540 HB3 -0.04 0.00 0.20 -0.04 3.20 3.32 1va1A20 HIS 540 HD2 -0.00 0.06 -0.34 -0.04 6.97 6.64 1va1A20 HIS 540 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 1va1A20 ILE 541 H -0.14 0.17 -0.71 -0.55 8.25 7.03 1va1A20 ILE 541 HA -0.12 0.21 0.90 -0.75 4.18 4.42 1va1A20 ILE 541 HB -1.24 -0.05 0.05 -0.04 1.89 0.61 1va1A20 ILE 541 HG12 -0.19 0.08 -0.10 -0.04 1.49 1.24 1va1A20 ILE 541 HG13 -0.17 -0.10 -0.63 -0.04 1.21 0.27 1va1A20 ILE 541 HG23 -0.19 0.01 -0.07 -0.04 0.93 0.64 1va1A20 ILE 541 HD13 -0.32 0.00 -0.06 -0.04 0.88 0.46 1va1A20 GLN 542 H -0.04 0.20 0.05 -0.55 8.47 8.13 1va1A20 GLN 542 HA 0.01 0.04 0.38 -0.75 4.36 4.05 1va1A20 GLN 542 HB2 0.14 0.04 -0.39 -0.04 2.15 1.90 1va1A20 GLN 542 HB3 0.08 0.04 0.11 -0.04 2.02 2.21 1va1A20 GLN 542 HG2 0.06 0.02 0.01 -0.04 2.40 2.44 1va1A20 GLN 542 HG3 0.05 -0.03 0.03 -0.04 2.39 2.40 1va1A20 GLN 542 HE21 0.07 -0.03 -0.03 -0.04 6.97 6.94 1va1A20 GLN 542 HE22 0.09 0.07 -0.03 -0.04 7.69 7.79 1va1A20 GLY 543 H 0.06 0.29 0.42 -0.55 8.43 8.66 1va1A20 GLY 543 HA2 -0.02 0.07 0.32 -0.51 4.01 3.87 1va1A20 GLY 543 HA3 0.01 0.02 0.42 -0.51 4.01 3.94 1va1A20 CYS 544 H 0.05 0.23 0.19 -0.55 8.50 8.43 1va1A20 CYS 544 HA 0.09 0.09 0.43 -0.75 4.58 4.43 1va1A20 CYS 544 HB2 0.18 0.07 0.23 -0.04 2.97 3.41 1va1A20 CYS 544 HB3 0.15 -0.13 0.22 -0.04 2.97 3.17 1va1A20 GLY 545 H 0.07 -0.04 0.21 -0.55 8.43 8.13 1va1A20 GLY 545 HA2 0.03 0.09 0.41 -0.51 4.01 4.02 1va1A20 GLY 545 HA3 0.02 0.11 0.44 -0.51 4.01 4.07 1va1A20 LYS 546 H 0.08 -0.07 0.22 -0.55 8.42 8.10 1va1A20 LYS 546 HA 0.01 0.25 0.87 -0.75 4.32 4.71 1va1A20 LYS 546 HB2 0.01 -0.01 0.24 -0.04 1.87 2.07 1va1A20 LYS 546 HB3 -0.00 0.00 0.11 -0.04 1.79 1.86 1va1A20 LYS 546 HG2 0.16 -0.10 0.03 -0.04 1.46 1.50 1va1A20 LYS 546 HG3 0.22 0.08 -0.07 -0.04 1.46 1.65 1va1A20 LYS 546 HD2 0.00 -0.04 0.07 -0.04 1.69 1.68 1va1A20 LYS 546 HD3 0.10 -0.01 0.01 -0.04 1.68 1.74 1va1A20 LYS 546 HE2 -0.80 0.02 0.02 -0.04 2.99 2.18 1va1A20 LYS 546 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1va1A20 VAL 547 H 0.00 0.20 0.24 -0.55 8.24 8.14 1va1A20 VAL 547 HA 0.13 0.37 0.90 -0.75 4.13 4.77 1va1A20 VAL 547 HB -0.04 -0.01 0.02 -0.04 2.12 2.05 1va1A20 VAL 547 HG13 0.02 -0.04 0.07 -0.04 0.97 0.98 1va1A20 VAL 547 HG23 0.02 -0.00 -0.28 -0.04 0.95 0.65 1va1A20 TYR 548 H 0.17 0.10 0.32 -0.55 8.29 8.33 1va1A20 TYR 548 HA 0.03 0.14 0.63 -0.75 4.56 4.61 1va1A20 TYR 548 HB2 0.23 0.04 -0.17 -0.04 3.06 3.11 1va1A20 TYR 548 HB3 0.20 -0.11 -0.01 -0.04 2.98 3.02 1va1A20 TYR 548 HD2 0.17 -0.10 -0.06 -0.04 7.15 7.12 1va1A20 TYR 548 HE2 -0.13 -0.01 0.03 -0.04 6.85 6.70 1va1A20 GLY 549 H 0.12 0.18 0.15 -0.55 8.43 8.33 1va1A20 GLY 549 HA2 -0.29 0.25 0.86 -0.51 4.01 4.32 1va1A20 GLY 549 HA3 -0.08 0.09 0.34 -0.51 4.01 3.85 1va1A20 LYS 550 H 0.06 0.13 -0.07 -0.55 8.42 7.98 1va1A20 LYS 550 HA -0.00 0.20 0.73 -0.75 4.32 4.49 1va1A20 LYS 550 HB2 -0.05 0.02 -0.14 -0.04 1.87 1.66 1va1A20 LYS 550 HB3 -0.31 -0.18 0.01 -0.04 1.79 1.27 1va1A20 LYS 550 HG2 -0.17 -0.05 0.04 -0.04 1.46 1.24 1va1A20 LYS 550 HG3 -0.05 0.08 0.19 -0.04 1.46 1.64 1va1A20 LYS 550 HD2 -0.04 0.08 0.03 -0.04 1.69 1.72 1va1A20 LYS 550 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.48 1va1A20 LYS 550 HE2 -0.09 -0.00 0.01 -0.04 2.99 2.86 1va1A20 LYS 550 HE3 -0.03 0.06 -0.00 -0.04 2.99 2.98 1va1A20 THR 551 H 0.16 0.28 0.12 -0.55 8.28 8.30 1va1A20 THR 551 HA 0.12 0.13 0.47 -0.75 4.39 4.35 1va1A20 THR 551 HB 0.03 0.05 -0.00 -0.04 4.32 4.37 1va1A20 THR 551 HG23 -0.06 0.02 0.02 -0.04 1.22 1.17 1va1A20 SER 552 H -0.02 0.10 -0.11 -0.55 8.46 7.90 1va1A20 SER 552 HA 0.00 0.13 0.37 -0.75 4.49 4.23 1va1A20 SER 552 HB2 -0.12 -0.04 0.07 -0.04 3.95 3.81 1va1A20 SER 552 HB3 -0.04 0.08 -0.04 -0.04 3.93 3.88 1va1A20 HIS 553 H -0.04 0.13 -0.54 -0.55 8.41 7.42 1va1A20 HIS 553 HA 0.00 0.13 0.52 -0.75 4.63 4.53 1va1A20 HIS 553 HB2 -0.10 0.14 0.10 -0.04 3.26 3.37 1va1A20 HIS 553 HB3 -0.33 0.02 0.03 -0.04 3.20 2.89 1va1A20 HIS 553 HD2 0.07 0.04 -0.09 -0.04 6.97 6.94 1va1A20 HIS 553 HE1 0.12 0.04 -0.00 -0.04 7.75 7.86 1va1A20 LEU 554 H 0.03 0.22 -0.25 -0.55 8.37 7.83 1va1A20 LEU 554 HA -0.01 0.02 0.36 -0.75 4.35 3.97 1va1A20 LEU 554 HB2 -0.02 0.04 0.22 -0.04 1.64 1.84 1va1A20 LEU 554 HB3 -0.04 0.05 -0.06 -0.04 1.64 1.55 1va1A20 LEU 554 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 1va1A20 LEU 554 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1va1A20 LEU 554 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 1va1A20 ARG 555 H 0.03 0.31 -0.39 -0.55 8.46 7.85 1va1A20 ARG 555 HA 0.01 0.06 0.35 -0.75 4.34 4.01 1va1A20 ARG 555 HB2 0.01 0.00 0.05 -0.04 1.90 1.93 1va1A20 ARG 555 HB3 0.01 -0.01 0.09 -0.04 1.80 1.86 1va1A20 ARG 555 HG2 0.03 -0.02 0.11 -0.04 1.67 1.75 1va1A20 ARG 555 HG3 0.06 -0.11 0.09 -0.04 1.67 1.66 1va1A20 ARG 555 HD2 0.03 0.00 -0.49 -0.04 3.22 2.72 1va1A20 ARG 555 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.11 1va1A20 ALA 556 H 0.07 0.23 -0.32 -0.55 8.40 7.83 1va1A20 ALA 556 HA 0.06 0.12 0.55 -0.75 4.34 4.31 1va1A20 ALA 556 HB3 0.10 0.02 0.12 -0.04 1.41 1.60 1va1A20 HIS 557 H 0.15 0.56 0.09 -0.55 8.41 8.66 1va1A20 HIS 557 HA 0.25 0.06 0.41 -0.75 4.63 4.59 1va1A20 HIS 557 HB2 -0.00 -0.00 0.10 -0.04 3.26 3.31 1va1A20 HIS 557 HB3 -0.05 0.02 0.09 -0.04 3.20 3.22 1va1A20 HIS 557 HD2 0.06 -0.03 -0.09 -0.04 6.97 6.87 1va1A20 HIS 557 HE1 -0.31 0.03 0.01 -0.04 7.75 7.44 1va1A20 LEU 558 H 0.05 0.44 -0.54 -0.55 8.37 7.78 1va1A20 LEU 558 HA -0.05 -0.04 0.40 -0.75 4.35 3.92 1va1A20 LEU 558 HB2 0.01 0.15 0.14 -0.04 1.64 1.89 1va1A20 LEU 558 HB3 -0.00 -0.05 -0.06 -0.04 1.64 1.49 1va1A20 LEU 558 HG -0.04 -0.00 0.01 -0.04 1.64 1.56 1va1A20 LEU 558 HD13 -0.03 -0.05 -0.20 -0.04 0.93 0.61 1va1A20 LEU 558 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.74 1va1A20 ARG 559 H 0.06 0.37 -0.32 -0.55 8.46 8.02 1va1A20 ARG 559 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 1va1A20 ARG 559 HB2 -0.03 -0.06 0.10 -0.04 1.90 1.87 1va1A20 ARG 559 HB3 0.01 0.08 0.21 -0.04 1.80 2.05 1va1A20 ARG 559 HG2 0.02 0.15 0.06 -0.04 1.67 1.86 1va1A20 ARG 559 HG3 -0.15 -0.00 -0.30 -0.04 1.67 1.18 1va1A20 ARG 559 HD2 -0.04 -0.04 0.07 -0.04 3.22 3.18 1va1A20 ARG 559 HD3 -0.09 -0.05 0.02 -0.04 3.22 3.05 1va1A20 TRP 560 H 0.23 0.19 -0.43 -0.55 7.97 7.42 1va1A20 TRP 560 HA -0.02 0.09 0.44 -0.75 4.62 4.38 1va1A20 TRP 560 HB2 0.04 -0.02 0.15 -0.04 3.23 3.36 1va1A20 TRP 560 HB3 -0.10 -0.01 0.02 -0.04 3.23 3.10 1va1A20 TRP 560 HD1 -0.04 0.07 0.01 -0.04 7.22 7.22 1va1A20 TRP 560 HE1 -0.01 -0.01 0.01 -0.04 10.20 10.14 1va1A20 TRP 560 HE3 0.07 -0.01 -0.00 -0.04 7.59 7.61 1va1A20 TRP 560 HZ2 -0.00 -0.01 0.00 -0.04 7.44 7.39 1va1A20 TRP 560 HZ3 0.02 -0.04 -0.01 -0.04 7.13 7.05 1va1A20 TRP 560 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.13 1va1A20 HIS 561 H 0.12 0.24 -0.12 -0.55 8.41 8.10 1va1A20 HIS 561 HA 0.08 -0.01 0.33 -0.75 4.63 4.27 1va1A20 HIS 561 HB2 -0.07 0.14 0.14 -0.04 3.26 3.42 1va1A20 HIS 561 HB3 -0.02 -0.09 -0.05 -0.04 3.20 3.01 1va1A20 HIS 561 HD2 -0.69 0.06 -0.05 -0.04 6.97 6.25 1va1A20 HIS 561 HE1 0.05 -0.04 0.06 -0.04 7.75 7.77 1va1A20 THR 562 H 0.11 0.24 -0.51 -0.55 8.28 7.58 1va1A20 THR 562 HA 0.06 -0.03 0.58 -0.75 4.39 4.25 1va1A20 THR 562 HB 0.02 -0.14 0.08 -0.04 4.32 4.24 1va1A20 THR 562 HG23 0.03 0.06 -0.03 -0.04 1.22 1.24 1va1A20 GLY 563 H 0.03 -0.02 0.12 -0.55 8.43 8.02 1va1A20 GLY 563 HA2 0.01 -0.10 0.36 -0.51 4.01 3.77 1va1A20 GLY 563 HA3 0.00 0.17 0.54 -0.51 4.01 4.21 1va1A20 GLU 564 H 0.03 -0.12 0.11 -0.55 8.60 8.07 1va1A20 GLU 564 HA 0.04 0.27 0.82 -0.75 4.29 4.66 1va1A20 GLU 564 HB2 0.04 -0.12 0.04 -0.04 2.09 2.01 1va1A20 GLU 564 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.97 1va1A20 GLU 564 HG2 0.07 0.03 -0.97 -0.04 2.34 1.43 1va1A20 GLU 564 HG3 0.08 0.03 -0.12 -0.04 2.34 2.28 1va1A20 ARG 565 H 0.02 0.02 0.10 -0.55 8.46 8.05 1va1A20 ARG 565 HA 0.01 0.03 0.22 -0.75 4.34 3.85 1va1A20 ARG 565 HB2 0.01 0.05 -0.52 -0.04 1.90 1.40 1va1A20 ARG 565 HB3 0.01 0.06 0.13 -0.04 1.80 1.95 1va1A20 ARG 565 HG2 0.01 -0.00 0.05 -0.04 1.67 1.68 1va1A20 ARG 565 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.56 1va1A20 ARG 565 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1va1A20 ARG 565 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17