============================================================================= 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 -1.596 -4.564 -3.115 -99.200 -91.000 HIS 12 0.900 -4.229 -2.976 5.373 -99.200 -91.000 TYR 20 0.840 0.501 1.212 -2.027 -99.200 -91.000 HIS 25 0.900 4.552 3.317 -5.475 -99.200 -91.000 HIS 29 0.900 2.921 5.063 2.380 -99.200 -91.000 TRP 32 1.040 8.878 8.763 3.864 -99.200 -91.000 TRP6 32 1.020 7.380 10.438 4.584 -99.200 -91.000 HIS 33 0.900 2.714 5.809 6.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A16 MET 1 HA 0.00 -0.07 0.11 -0.75 4.52 3.81 1va1A16 MET 1 HB2 0.01 -0.00 -0.00 -0.04 2.15 2.11 1va1A16 MET 1 HB3 0.01 -0.08 0.05 -0.04 2.03 1.96 1va1A16 MET 1 HG2 0.00 -0.02 0.04 -0.04 2.63 2.61 1va1A16 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 1va1A16 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1va1A16 ASP 530 H 0.00 0.01 0.04 -0.55 8.40 7.90 1va1A16 ASP 530 HA 0.01 -0.03 0.41 -0.75 4.63 4.26 1va1A16 ASP 530 HB2 0.01 -0.10 -0.23 -0.04 2.71 2.34 1va1A16 ASP 530 HB3 0.01 0.15 0.21 -0.04 2.70 3.03 1va1A16 PRO 531 HA 0.00 0.10 0.37 -0.51 4.44 4.40 1va1A16 PRO 531 HB2 0.00 0.01 -0.01 -0.04 2.28 2.25 1va1A16 PRO 531 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 1va1A16 PRO 531 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1va1A16 PRO 531 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1va1A16 PRO 531 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1va1A16 PRO 531 HD3 0.00 0.06 0.14 -0.04 3.65 3.81 1va1A16 GLY 532 H 0.00 0.11 0.17 -0.55 8.43 8.17 1va1A16 GLY 532 HA2 0.00 -0.04 0.30 -0.51 4.01 3.76 1va1A16 GLY 532 HA3 0.01 0.23 0.93 -0.51 4.01 4.66 1va1A16 LYS 533 H 0.01 0.09 0.15 -0.55 8.42 8.11 1va1A16 LYS 533 HA 0.00 0.07 0.64 -0.75 4.32 4.28 1va1A16 LYS 533 HB2 0.01 0.07 0.04 -0.04 1.87 1.94 1va1A16 LYS 533 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 1va1A16 LYS 533 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 1va1A16 LYS 533 HG3 0.01 0.02 0.10 -0.04 1.46 1.56 1va1A16 LYS 533 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.62 1va1A16 LYS 533 HD3 0.02 0.04 -0.14 -0.04 1.68 1.55 1va1A16 LYS 533 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1va1A16 LYS 533 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1va1A16 LYS 534 H 0.00 0.12 0.22 -0.55 8.42 8.21 1va1A16 LYS 534 HA 0.01 0.21 0.92 -0.75 4.32 4.71 1va1A16 LYS 534 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 1va1A16 LYS 534 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.77 1va1A16 LYS 534 HG2 0.01 0.03 0.03 -0.04 1.46 1.50 1va1A16 LYS 534 HG3 0.00 0.09 -0.09 -0.04 1.46 1.42 1va1A16 LYS 534 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1va1A16 LYS 534 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 1va1A16 LYS 534 HE2 0.00 0.05 0.04 -0.04 2.99 3.05 1va1A16 LYS 534 HE3 -0.00 0.09 0.03 -0.04 2.99 3.06 1va1A16 LYS 535 H 0.02 0.19 0.17 -0.55 8.42 8.25 1va1A16 LYS 535 HA 0.02 0.21 0.86 -0.75 4.32 4.65 1va1A16 LYS 535 HB2 0.07 -0.03 0.11 -0.04 1.87 1.98 1va1A16 LYS 535 HB3 0.04 0.05 -0.09 -0.04 1.79 1.76 1va1A16 LYS 535 HG2 0.05 0.01 -0.02 -0.04 1.46 1.46 1va1A16 LYS 535 HG3 0.10 -0.02 -0.16 -0.04 1.46 1.34 1va1A16 LYS 535 HD2 0.10 -0.03 -0.08 -0.04 1.69 1.65 1va1A16 LYS 535 HD3 0.06 0.02 -0.05 -0.04 1.68 1.66 1va1A16 LYS 535 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 1va1A16 LYS 535 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1va1A16 GLN 536 H 0.05 0.25 0.17 -0.55 8.47 8.40 1va1A16 GLN 536 HA -0.11 0.13 0.69 -0.75 4.36 4.32 1va1A16 GLN 536 HB2 -0.04 -0.02 -0.16 -0.04 2.15 1.90 1va1A16 GLN 536 HB3 -0.08 0.03 -0.15 -0.04 2.02 1.79 1va1A16 GLN 536 HG2 -0.09 -0.04 -0.11 -0.04 2.40 2.11 1va1A16 GLN 536 HG3 -0.12 0.01 0.07 -0.04 2.39 2.30 1va1A16 GLN 536 HE21 -0.05 -0.02 -0.14 -0.04 6.97 6.72 1va1A16 GLN 536 HE22 -0.03 0.02 -0.15 -0.04 7.69 7.49 1va1A16 HIS 537 H -0.22 0.29 0.19 -0.55 8.41 8.13 1va1A16 HIS 537 HA 0.10 0.11 0.68 -0.75 4.63 4.76 1va1A16 HIS 537 HB2 0.44 -0.02 0.16 -0.04 3.26 3.80 1va1A16 HIS 537 HB3 0.32 0.01 0.01 -0.04 3.20 3.50 1va1A16 HIS 537 HD2 0.19 -0.12 -0.44 -0.04 6.97 6.56 1va1A16 HIS 537 HE1 0.07 0.07 -0.10 -0.04 7.75 7.74 1va1A16 ILE 538 H 0.03 0.23 0.22 -0.55 8.25 8.18 1va1A16 ILE 538 HA -0.21 0.22 0.92 -0.75 4.18 4.36 1va1A16 ILE 538 HB -0.24 -0.01 -0.01 -0.04 1.89 1.60 1va1A16 ILE 538 HG12 -0.11 0.08 -0.11 -0.04 1.49 1.30 1va1A16 ILE 538 HG13 -0.09 -0.15 -0.70 -0.04 1.21 0.23 1va1A16 ILE 538 HG23 -0.15 0.07 -0.01 -0.04 0.93 0.80 1va1A16 ILE 538 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 1va1A16 CYS 539 H -0.10 0.18 0.08 -0.55 8.50 8.12 1va1A16 CYS 539 HA 0.08 -0.01 0.42 -0.75 4.58 4.32 1va1A16 CYS 539 HB2 0.09 -0.04 0.09 -0.04 2.97 3.06 1va1A16 CYS 539 HB3 0.03 0.12 0.08 -0.04 2.97 3.17 1va1A16 HIS 540 H 0.12 0.12 0.19 -0.55 8.41 8.30 1va1A16 HIS 540 HA 0.00 0.21 0.71 -0.75 4.63 4.80 1va1A16 HIS 540 HB2 0.01 -0.04 0.15 -0.04 3.26 3.34 1va1A16 HIS 540 HB3 0.00 0.00 0.21 -0.04 3.20 3.37 1va1A16 HIS 540 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 1va1A16 HIS 540 HE1 0.05 -0.11 0.08 -0.04 7.75 7.72 1va1A16 ILE 541 H -0.02 0.13 -0.55 -0.55 8.25 7.26 1va1A16 ILE 541 HA -0.02 0.21 0.86 -0.75 4.18 4.49 1va1A16 ILE 541 HB -0.27 -0.06 -0.05 -0.04 1.89 1.46 1va1A16 ILE 541 HG12 -0.03 0.09 -0.10 -0.04 1.49 1.41 1va1A16 ILE 541 HG13 -0.00 -0.17 -0.55 -0.04 1.21 0.45 1va1A16 ILE 541 HG23 -0.11 0.02 -0.12 -0.04 0.93 0.67 1va1A16 ILE 541 HD13 -0.10 0.00 -0.07 -0.04 0.88 0.68 1va1A16 GLN 542 H -0.03 0.16 0.06 -0.55 8.47 8.12 1va1A16 GLN 542 HA -0.00 0.13 0.42 -0.75 4.36 4.15 1va1A16 GLN 542 HB2 -0.00 -0.03 0.19 -0.04 2.15 2.26 1va1A16 GLN 542 HB3 0.01 0.04 0.24 -0.04 2.02 2.26 1va1A16 GLN 542 HG2 0.01 0.04 0.01 -0.04 2.40 2.41 1va1A16 GLN 542 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 1va1A16 GLN 542 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1va1A16 GLN 542 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1va1A16 GLY 543 H -0.01 0.72 0.16 -0.55 8.43 8.76 1va1A16 GLY 543 HA2 0.12 0.20 0.90 -0.51 4.01 4.72 1va1A16 GLY 543 HA3 0.12 -0.07 0.26 -0.51 4.01 3.80 1va1A16 CYS 544 H 0.21 0.06 0.15 -0.55 8.50 8.37 1va1A16 CYS 544 HA 0.09 0.29 0.92 -0.75 4.58 5.13 1va1A16 CYS 544 HB2 0.07 -0.06 0.18 -0.04 2.97 3.12 1va1A16 CYS 544 HB3 0.22 0.07 -0.02 -0.04 2.97 3.20 1va1A16 GLY 545 H 0.01 0.12 0.09 -0.55 8.43 8.11 1va1A16 GLY 545 HA2 -0.03 0.17 0.73 -0.51 4.01 4.37 1va1A16 GLY 545 HA3 -0.02 0.06 0.39 -0.51 4.01 3.93 1va1A16 LYS 546 H -0.06 0.01 0.07 -0.55 8.42 7.89 1va1A16 LYS 546 HA -0.12 0.18 0.60 -0.75 4.32 4.23 1va1A16 LYS 546 HB2 -0.17 -0.01 0.18 -0.04 1.87 1.82 1va1A16 LYS 546 HB3 -0.15 -0.00 0.11 -0.04 1.79 1.71 1va1A16 LYS 546 HG2 -0.17 -0.09 -0.04 -0.04 1.46 1.12 1va1A16 LYS 546 HG3 -0.30 0.02 -0.17 -0.04 1.46 0.97 1va1A16 LYS 546 HD2 -0.35 0.01 0.02 -0.04 1.69 1.33 1va1A16 LYS 546 HD3 -0.81 -0.01 -0.03 -0.04 1.68 0.79 1va1A16 LYS 546 HE2 -0.18 -0.00 -0.06 -0.04 2.99 2.71 1va1A16 LYS 546 HE3 0.02 0.00 -0.06 -0.04 2.99 2.91 1va1A16 VAL 547 H -0.23 0.19 0.16 -0.55 8.24 7.82 1va1A16 VAL 547 HA -0.48 0.26 0.70 -0.75 4.13 3.86 1va1A16 VAL 547 HB -0.15 -0.04 0.01 -0.04 2.12 1.91 1va1A16 VAL 547 HG13 -0.14 0.00 -0.13 -0.04 0.97 0.66 1va1A16 VAL 547 HG23 -0.14 0.03 -0.29 -0.04 0.95 0.51 1va1A16 TYR 548 H -0.51 0.45 0.24 -0.55 8.29 7.92 1va1A16 TYR 548 HA -0.14 0.19 0.80 -0.75 4.56 4.65 1va1A16 TYR 548 HB2 -0.07 -0.11 0.06 -0.04 3.06 2.89 1va1A16 TYR 548 HB3 -0.30 0.12 0.02 -0.04 2.98 2.77 1va1A16 TYR 548 HD2 -0.03 -0.02 -0.09 -0.04 7.15 6.97 1va1A16 TYR 548 HE2 0.17 -0.01 -0.15 -0.04 6.85 6.82 1va1A16 GLY 549 H 0.02 0.22 0.13 -0.55 8.43 8.24 1va1A16 GLY 549 HA2 -0.26 0.18 0.83 -0.51 4.01 4.24 1va1A16 GLY 549 HA3 -0.07 0.11 0.41 -0.51 4.01 3.95 1va1A16 LYS 550 H 0.13 0.15 -0.48 -0.55 8.42 7.68 1va1A16 LYS 550 HA 0.13 0.20 0.75 -0.75 4.32 4.65 1va1A16 LYS 550 HB2 0.10 -0.06 0.06 -0.04 1.87 1.93 1va1A16 LYS 550 HB3 0.07 -0.04 0.07 -0.04 1.79 1.85 1va1A16 LYS 550 HG2 0.05 0.18 -0.00 -0.04 1.46 1.65 1va1A16 LYS 550 HG3 0.05 -0.13 -0.62 -0.04 1.46 0.71 1va1A16 LYS 550 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.64 1va1A16 LYS 550 HD3 0.04 0.08 -0.02 -0.04 1.68 1.75 1va1A16 LYS 550 HE2 0.04 0.05 -0.04 -0.04 2.99 3.00 1va1A16 LYS 550 HE3 0.10 -0.10 -0.03 -0.04 2.99 2.93 1va1A16 THR 551 H 0.18 0.31 0.12 -0.55 8.28 8.34 1va1A16 THR 551 HA 0.09 0.10 0.41 -0.75 4.39 4.24 1va1A16 THR 551 HB 0.02 0.04 0.04 -0.04 4.32 4.39 1va1A16 THR 551 HG23 -0.04 0.02 0.01 -0.04 1.22 1.18 1va1A16 SER 552 H 0.03 0.11 -0.28 -0.55 8.46 7.77 1va1A16 SER 552 HA -0.03 0.11 0.36 -0.75 4.49 4.18 1va1A16 SER 552 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 1va1A16 SER 552 HB3 -0.05 0.08 -0.04 -0.04 3.93 3.88 1va1A16 HIS 553 H -0.03 0.31 -0.42 -0.55 8.41 7.73 1va1A16 HIS 553 HA -0.14 0.12 0.52 -0.75 4.63 4.38 1va1A16 HIS 553 HB2 -0.21 0.00 0.12 -0.04 3.26 3.13 1va1A16 HIS 553 HB3 -0.85 0.02 -0.06 -0.04 3.20 2.27 1va1A16 HIS 553 HD2 -0.05 -0.03 0.02 -0.04 6.97 6.86 1va1A16 HIS 553 HE1 -0.02 0.04 0.00 -0.04 7.75 7.72 1va1A16 LEU 554 H -0.27 0.23 -0.22 -0.55 8.37 7.58 1va1A16 LEU 554 HA -0.08 0.05 0.43 -0.75 4.35 4.00 1va1A16 LEU 554 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 1va1A16 LEU 554 HB3 0.00 0.13 0.11 -0.04 1.64 1.84 1va1A16 LEU 554 HG 0.35 -0.03 -0.02 -0.04 1.64 1.90 1va1A16 LEU 554 HD13 0.26 0.00 -0.07 -0.04 0.93 1.09 1va1A16 LEU 554 HD23 0.09 0.02 -0.18 -0.04 0.89 0.77 1va1A16 ARG 555 H -0.04 0.48 -0.15 -0.55 8.46 8.20 1va1A16 ARG 555 HA 0.02 0.07 0.45 -0.75 4.34 4.12 1va1A16 ARG 555 HB2 0.00 0.01 0.04 -0.04 1.90 1.92 1va1A16 ARG 555 HB3 -0.01 0.00 0.07 -0.04 1.80 1.82 1va1A16 ARG 555 HG2 -0.03 -0.07 0.20 -0.04 1.67 1.72 1va1A16 ARG 555 HG3 -0.03 0.05 -0.02 -0.04 1.67 1.63 1va1A16 ARG 555 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1va1A16 ARG 555 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.12 1va1A16 ALA 556 H -0.04 0.29 -0.26 -0.55 8.40 7.84 1va1A16 ALA 556 HA 0.02 0.11 0.50 -0.75 4.34 4.22 1va1A16 ALA 556 HB3 -0.08 0.04 0.10 -0.04 1.41 1.43 1va1A16 HIS 557 H 0.11 0.49 -0.13 -0.55 8.41 8.34 1va1A16 HIS 557 HA 0.05 0.10 0.49 -0.75 4.63 4.51 1va1A16 HIS 557 HB2 0.13 -0.01 0.09 -0.04 3.26 3.42 1va1A16 HIS 557 HB3 0.14 0.07 0.14 -0.04 3.20 3.51 1va1A16 HIS 557 HD2 0.42 -0.02 -0.10 -0.04 6.97 7.22 1va1A16 HIS 557 HE1 -0.06 0.02 -0.02 -0.04 7.75 7.64 1va1A16 LEU 558 H 0.09 0.45 -0.30 -0.55 8.37 8.06 1va1A16 LEU 558 HA 0.02 -0.02 0.44 -0.75 4.35 4.03 1va1A16 LEU 558 HB2 0.07 0.04 0.14 -0.04 1.64 1.85 1va1A16 LEU 558 HB3 0.05 0.04 0.18 -0.04 1.64 1.87 1va1A16 LEU 558 HG 0.05 -0.02 -0.19 -0.04 1.64 1.44 1va1A16 LEU 558 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1va1A16 LEU 558 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.82 1va1A16 ARG 559 H 0.07 0.39 -0.24 -0.55 8.46 8.14 1va1A16 ARG 559 HA 0.05 -0.01 0.36 -0.75 4.34 3.99 1va1A16 ARG 559 HB2 0.05 -0.01 0.05 -0.04 1.90 1.96 1va1A16 ARG 559 HB3 0.05 -0.00 0.14 -0.04 1.80 1.94 1va1A16 ARG 559 HG2 0.08 0.05 0.24 -0.04 1.67 2.00 1va1A16 ARG 559 HG3 0.16 0.07 -0.05 -0.04 1.67 1.82 1va1A16 ARG 559 HD2 0.09 -0.03 0.03 -0.04 3.22 3.28 1va1A16 ARG 559 HD3 0.07 -0.02 -0.03 -0.04 3.22 3.20 1va1A16 TRP 560 H 0.23 0.13 -0.66 -0.55 7.97 7.12 1va1A16 TRP 560 HA -0.02 0.08 0.38 -0.75 4.62 4.30 1va1A16 TRP 560 HB2 0.00 0.05 0.13 -0.04 3.23 3.37 1va1A16 TRP 560 HB3 -0.11 0.03 0.02 -0.04 3.23 3.12 1va1A16 TRP 560 HD1 -0.00 0.00 -0.00 -0.04 7.22 7.18 1va1A16 TRP 560 HE1 -0.00 -0.03 -0.00 -0.04 10.20 10.12 1va1A16 TRP 560 HE3 -0.19 0.01 -0.18 -0.04 7.59 7.19 1va1A16 TRP 560 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.37 1va1A16 TRP 560 HZ3 -0.03 -0.03 -0.05 -0.04 7.13 6.97 1va1A16 TRP 560 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.11 1va1A16 HIS 561 H 0.13 0.27 -0.21 -0.55 8.41 8.06 1va1A16 HIS 561 HA 0.07 -0.00 0.36 -0.75 4.63 4.30 1va1A16 HIS 561 HB2 -0.03 0.16 0.19 -0.04 3.26 3.54 1va1A16 HIS 561 HB3 0.01 -0.08 -0.06 -0.04 3.20 3.02 1va1A16 HIS 561 HD2 -0.54 0.02 -0.05 -0.04 6.97 6.35 1va1A16 HIS 561 HE1 0.20 -0.06 -0.04 -0.04 7.75 7.82 1va1A16 THR 562 H 0.08 0.36 -0.17 -0.55 8.28 8.00 1va1A16 THR 562 HA 0.01 -0.07 0.54 -0.75 4.39 4.12 1va1A16 THR 562 HB 0.03 -0.05 0.05 -0.04 4.32 4.30 1va1A16 THR 562 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 1va1A16 GLY 563 H -0.03 -0.02 0.18 -0.55 8.43 8.01 1va1A16 GLY 563 HA2 -0.05 -0.08 0.32 -0.51 4.01 3.69 1va1A16 GLY 563 HA3 -0.07 0.20 0.65 -0.51 4.01 4.29 1va1A16 GLU 564 H -0.06 -0.13 0.15 -0.55 8.60 8.01 1va1A16 GLU 564 HA -0.17 0.29 0.91 -0.75 4.29 4.58 1va1A16 GLU 564 HB2 -0.06 -0.11 0.09 -0.04 2.09 1.97 1va1A16 GLU 564 HB3 -0.11 -0.03 0.02 -0.04 1.99 1.82 1va1A16 GLU 564 HG2 -0.19 0.10 -0.49 -0.04 2.34 1.72 1va1A16 GLU 564 HG3 -0.09 0.02 0.02 -0.04 2.34 2.25 1va1A16 ARG 565 H -0.05 -0.06 0.09 -0.55 8.46 7.89 1va1A16 ARG 565 HA -0.03 0.02 0.21 -0.75 4.34 3.78 1va1A16 ARG 565 HB2 -0.04 -0.03 -0.37 -0.04 1.90 1.41 1va1A16 ARG 565 HB3 -0.04 0.17 0.12 -0.04 1.80 2.02 1va1A16 ARG 565 HG2 -0.02 0.01 0.05 -0.04 1.67 1.66 1va1A16 ARG 565 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.59 1va1A16 ARG 565 HD2 -0.03 0.05 -0.03 -0.04 3.22 3.17 1va1A16 ARG 565 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.14