============================================================================= 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 -0.250 -2.747 -3.281 -99.200 -91.000 HIS 12 0.900 -4.369 -3.873 6.201 -99.200 -91.000 TYR 20 0.840 1.396 4.498 -3.413 -99.200 -91.000 HIS 25 0.900 6.001 3.357 -5.870 -99.200 -91.000 HIS 29 0.900 3.363 4.859 2.410 -99.200 -91.000 TRP 32 1.040 8.722 8.833 4.706 -99.200 -91.000 TRP6 32 1.020 7.992 9.915 2.740 -99.200 -91.000 HIS 33 0.900 2.813 4.947 7.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A31 MET 1 HA 0.00 -0.01 0.16 -0.75 4.52 3.92 1va1A31 MET 1 HB2 0.00 -0.03 0.05 -0.04 2.15 2.13 1va1A31 MET 1 HB3 0.00 -0.02 -0.03 -0.04 2.03 1.94 1va1A31 MET 1 HG2 0.00 -0.00 0.02 -0.04 2.63 2.61 1va1A31 MET 1 HG3 0.00 -0.02 -0.01 -0.04 2.56 2.49 1va1A31 MET 1 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 1va1A31 ASP 530 H 0.00 0.09 0.08 -0.55 8.40 8.03 1va1A31 ASP 530 HA 0.01 0.02 0.41 -0.75 4.63 4.31 1va1A31 ASP 530 HB2 0.01 -0.02 0.17 -0.04 2.71 2.83 1va1A31 ASP 530 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.60 1va1A31 PRO 531 HA 0.01 -0.04 0.31 -0.51 4.44 4.21 1va1A31 PRO 531 HB2 0.01 0.09 -0.09 -0.04 2.28 2.25 1va1A31 PRO 531 HB3 0.01 -0.06 0.12 -0.04 2.02 2.05 1va1A31 PRO 531 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 1va1A31 PRO 531 HG3 0.01 -0.00 0.06 -0.04 2.03 2.05 1va1A31 PRO 531 HD2 0.01 0.26 -0.06 -0.04 3.68 3.84 1va1A31 PRO 531 HD3 0.01 0.02 0.15 -0.04 3.65 3.78 1va1A31 GLY 532 H 0.01 0.04 0.14 -0.55 8.43 8.08 1va1A31 GLY 532 HA2 0.01 -0.03 0.34 -0.51 4.01 3.81 1va1A31 GLY 532 HA3 0.01 0.14 0.48 -0.51 4.01 4.13 1va1A31 LYS 533 H 0.01 -0.10 -0.12 -0.55 8.42 7.66 1va1A31 LYS 533 HA 0.01 0.18 0.50 -0.75 4.32 4.25 1va1A31 LYS 533 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 1va1A31 LYS 533 HB3 0.02 -0.03 -0.11 -0.04 1.79 1.62 1va1A31 LYS 533 HG2 0.01 0.05 0.06 -0.04 1.46 1.55 1va1A31 LYS 533 HG3 0.01 0.03 0.10 -0.04 1.46 1.56 1va1A31 LYS 533 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1va1A31 LYS 533 HD3 0.01 0.12 0.01 -0.04 1.68 1.78 1va1A31 LYS 533 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 1va1A31 LYS 533 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1va1A31 LYS 534 H 0.01 0.16 0.12 -0.55 8.42 8.16 1va1A31 LYS 534 HA 0.01 0.06 0.71 -0.75 4.32 4.34 1va1A31 LYS 534 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 1va1A31 LYS 534 HB3 0.01 0.02 -0.08 -0.04 1.79 1.69 1va1A31 LYS 534 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.37 1va1A31 LYS 534 HG3 0.00 0.02 -0.04 -0.04 1.46 1.41 1va1A31 LYS 534 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1va1A31 LYS 534 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1va1A31 LYS 534 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1va1A31 LYS 534 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 1va1A31 LYS 535 H 0.01 0.12 0.10 -0.55 8.42 8.10 1va1A31 LYS 535 HA 0.05 0.09 0.31 -0.75 4.32 4.01 1va1A31 LYS 535 HB2 -0.01 0.02 0.19 -0.04 1.87 2.03 1va1A31 LYS 535 HB3 0.01 -0.14 0.13 -0.04 1.79 1.75 1va1A31 LYS 535 HG2 0.04 -0.03 0.01 -0.04 1.46 1.44 1va1A31 LYS 535 HG3 0.09 0.02 -0.02 -0.04 1.46 1.51 1va1A31 LYS 535 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1va1A31 LYS 535 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 1va1A31 LYS 535 HE2 0.06 -0.01 -0.07 -0.04 2.99 2.92 1va1A31 LYS 535 HE3 0.03 0.02 -0.24 -0.04 2.99 2.76 1va1A31 GLN 536 H -0.03 -0.01 0.06 -0.55 8.47 7.94 1va1A31 GLN 536 HA -0.02 0.03 0.37 -0.75 4.36 3.99 1va1A31 GLN 536 HB2 0.03 0.23 0.39 -0.04 2.15 2.77 1va1A31 GLN 536 HB3 0.01 -0.05 -0.03 -0.04 2.02 1.91 1va1A31 GLN 536 HG2 -0.00 -0.11 -0.32 -0.04 2.40 1.92 1va1A31 GLN 536 HG3 0.01 0.19 -0.98 -0.04 2.39 1.58 1va1A31 GLN 536 HE21 0.00 -0.06 -0.14 -0.04 6.97 6.73 1va1A31 GLN 536 HE22 -0.00 0.01 -0.08 -0.04 7.69 7.58 1va1A31 HIS 537 H 0.02 0.41 0.33 -0.55 8.41 8.63 1va1A31 HIS 537 HA 0.07 0.16 0.68 -0.75 4.63 4.79 1va1A31 HIS 537 HB2 0.17 -0.17 0.18 -0.04 3.26 3.41 1va1A31 HIS 537 HB3 0.14 0.03 -0.07 -0.04 3.20 3.26 1va1A31 HIS 537 HD2 0.21 0.07 -0.09 -0.04 6.97 7.11 1va1A31 HIS 537 HE1 0.06 0.05 -0.16 -0.04 7.75 7.65 1va1A31 ILE 538 H 0.12 0.24 0.14 -0.55 8.25 8.20 1va1A31 ILE 538 HA 0.00 0.29 0.87 -0.75 4.18 4.59 1va1A31 ILE 538 HB -0.01 -0.02 0.03 -0.04 1.89 1.85 1va1A31 ILE 538 HG12 -0.01 0.06 -0.11 -0.04 1.49 1.39 1va1A31 ILE 538 HG13 0.03 -0.12 -0.45 -0.04 1.21 0.63 1va1A31 ILE 538 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.70 1va1A31 ILE 538 HD13 0.01 0.02 -0.02 -0.04 0.88 0.84 1va1A31 CYS 539 H 0.02 0.15 0.02 -0.55 8.50 8.14 1va1A31 CYS 539 HA 0.06 -0.04 0.33 -0.75 4.58 4.18 1va1A31 CYS 539 HB2 0.10 -0.14 0.13 -0.04 2.97 3.03 1va1A31 CYS 539 HB3 0.02 0.16 0.04 -0.04 2.97 3.15 1va1A31 HIS 540 H 0.11 0.10 0.28 -0.55 8.41 8.36 1va1A31 HIS 540 HA -0.03 0.11 0.32 -0.75 4.63 4.27 1va1A31 HIS 540 HB2 -0.04 -0.05 0.17 -0.04 3.26 3.31 1va1A31 HIS 540 HB3 -0.05 -0.01 -0.05 -0.04 3.20 3.05 1va1A31 HIS 540 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.90 1va1A31 HIS 540 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 1va1A31 ILE 541 H -0.06 -0.07 -0.34 -0.55 8.25 7.22 1va1A31 ILE 541 HA -0.04 0.03 0.40 -0.75 4.18 3.82 1va1A31 ILE 541 HB -0.33 -0.07 -0.03 -0.04 1.89 1.42 1va1A31 ILE 541 HG12 -0.13 0.05 -0.01 -0.04 1.49 1.36 1va1A31 ILE 541 HG13 -0.14 -0.10 0.01 -0.04 1.21 0.94 1va1A31 ILE 541 HG23 -0.07 0.03 -0.11 -0.04 0.93 0.75 1va1A31 ILE 541 HD13 -0.58 -0.00 -0.01 -0.04 0.88 0.26 1va1A31 GLN 542 H -0.02 0.09 0.17 -0.55 8.47 8.16 1va1A31 GLN 542 HA -0.03 0.09 0.40 -0.75 4.36 4.07 1va1A31 GLN 542 HB2 -0.01 -0.03 0.21 -0.04 2.15 2.28 1va1A31 GLN 542 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.12 1va1A31 GLN 542 HG2 -0.02 0.04 0.02 -0.04 2.40 2.40 1va1A31 GLN 542 HG3 -0.02 0.03 0.06 -0.04 2.39 2.41 1va1A31 GLN 542 HE21 -0.01 0.02 0.03 -0.04 6.97 6.96 1va1A31 GLN 542 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1va1A31 GLY 543 H -0.01 0.30 0.18 -0.55 8.43 8.35 1va1A31 GLY 543 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 1va1A31 GLY 543 HA3 0.02 0.05 0.54 -0.51 4.01 4.11 1va1A31 CYS 544 H 0.06 0.15 0.02 -0.55 8.50 8.18 1va1A31 CYS 544 HA 0.05 0.10 0.42 -0.75 4.58 4.39 1va1A31 CYS 544 HB2 0.19 0.05 0.13 -0.04 2.97 3.30 1va1A31 CYS 544 HB3 0.13 -0.15 0.18 -0.04 2.97 3.08 1va1A31 GLY 545 H 0.01 -0.05 0.18 -0.55 8.43 8.02 1va1A31 GLY 545 HA2 -0.02 0.08 0.35 -0.51 4.01 3.91 1va1A31 GLY 545 HA3 -0.02 0.14 0.49 -0.51 4.01 4.11 1va1A31 LYS 546 H -0.06 -0.10 0.21 -0.55 8.42 7.92 1va1A31 LYS 546 HA -0.12 0.23 0.72 -0.75 4.32 4.39 1va1A31 LYS 546 HB2 -0.38 -0.03 0.19 -0.04 1.87 1.61 1va1A31 LYS 546 HB3 -0.17 0.01 0.11 -0.04 1.79 1.70 1va1A31 LYS 546 HG2 -0.26 -0.06 -0.04 -0.04 1.46 1.05 1va1A31 LYS 546 HG3 -1.09 0.01 -0.09 -0.04 1.46 0.24 1va1A31 LYS 546 HD2 -0.08 -0.09 0.08 -0.04 1.69 1.55 1va1A31 LYS 546 HD3 -0.46 -0.00 -0.02 -0.04 1.68 1.16 1va1A31 LYS 546 HE2 -0.38 0.01 -0.01 -0.04 2.99 2.56 1va1A31 LYS 546 HE3 -0.17 0.03 0.02 -0.04 2.99 2.82 1va1A31 VAL 547 H -0.37 0.17 0.15 -0.55 8.24 7.64 1va1A31 VAL 547 HA -0.14 0.39 0.71 -0.75 4.13 4.34 1va1A31 VAL 547 HB -0.05 -0.03 0.03 -0.04 2.12 2.02 1va1A31 VAL 547 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.77 1va1A31 VAL 547 HG23 -0.05 0.05 -0.32 -0.04 0.95 0.58 1va1A31 TYR 548 H 0.00 0.21 0.30 -0.55 8.29 8.26 1va1A31 TYR 548 HA -0.00 0.27 0.97 -0.75 4.56 5.04 1va1A31 TYR 548 HB2 0.13 0.01 0.08 -0.04 3.06 3.24 1va1A31 TYR 548 HB3 0.06 -0.08 0.14 -0.04 2.98 3.06 1va1A31 TYR 548 HD2 0.14 0.06 -0.00 -0.04 7.15 7.31 1va1A31 TYR 548 HE2 -0.06 0.04 -0.04 -0.04 6.85 6.76 1va1A31 GLY 549 H 0.03 0.23 0.15 -0.55 8.43 8.30 1va1A31 GLY 549 HA2 -0.19 0.12 0.91 -0.51 4.01 4.34 1va1A31 GLY 549 HA3 -0.07 0.11 0.39 -0.51 4.01 3.93 1va1A31 LYS 550 H -0.18 0.14 -0.21 -0.55 8.42 7.61 1va1A31 LYS 550 HA -0.02 0.20 0.75 -0.75 4.32 4.49 1va1A31 LYS 550 HB2 -0.15 0.03 -0.16 -0.04 1.87 1.55 1va1A31 LYS 550 HB3 -0.08 -0.17 -0.01 -0.04 1.79 1.49 1va1A31 LYS 550 HG2 -0.02 -0.12 0.10 -0.04 1.46 1.38 1va1A31 LYS 550 HG3 -0.05 0.20 0.16 -0.04 1.46 1.73 1va1A31 LYS 550 HD2 -0.17 -0.01 -0.03 -0.04 1.69 1.44 1va1A31 LYS 550 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.55 1va1A31 LYS 550 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 1va1A31 LYS 550 HE3 -0.05 0.07 0.03 -0.04 2.99 2.99 1va1A31 THR 551 H 0.19 0.28 0.15 -0.55 8.28 8.34 1va1A31 THR 551 HA 0.39 0.13 0.50 -0.75 4.39 4.65 1va1A31 THR 551 HB 0.10 0.06 0.01 -0.04 4.32 4.45 1va1A31 THR 551 HG23 0.00 0.03 0.04 -0.04 1.22 1.25 1va1A31 SER 552 H 0.09 0.12 -0.08 -0.55 8.46 8.04 1va1A31 SER 552 HA 0.08 0.12 0.38 -0.75 4.49 4.31 1va1A31 SER 552 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 1va1A31 SER 552 HB3 0.06 0.08 -0.03 -0.04 3.93 4.00 1va1A31 HIS 553 H 0.18 0.12 -0.60 -0.55 8.41 7.57 1va1A31 HIS 553 HA -0.02 0.14 0.49 -0.75 4.63 4.48 1va1A31 HIS 553 HB2 -0.06 0.03 0.08 -0.04 3.26 3.28 1va1A31 HIS 553 HB3 -0.23 0.03 -0.06 -0.04 3.20 2.90 1va1A31 HIS 553 HD2 -0.93 -0.00 0.02 -0.04 6.97 6.01 1va1A31 HIS 553 HE1 -0.09 0.05 -0.02 -0.04 7.75 7.64 1va1A31 LEU 554 H 0.27 0.25 -0.26 -0.55 8.37 8.09 1va1A31 LEU 554 HA 0.33 0.03 0.39 -0.75 4.35 4.35 1va1A31 LEU 554 HB2 0.16 -0.01 0.23 -0.04 1.64 1.97 1va1A31 LEU 554 HB3 0.07 0.06 0.03 -0.04 1.64 1.75 1va1A31 LEU 554 HG 0.17 -0.04 0.03 -0.04 1.64 1.76 1va1A31 LEU 554 HD13 -0.17 -0.00 -0.05 -0.04 0.93 0.67 1va1A31 LEU 554 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 1va1A31 ARG 555 H 0.11 0.34 -0.22 -0.55 8.46 8.13 1va1A31 ARG 555 HA 0.06 0.06 0.41 -0.75 4.34 4.11 1va1A31 ARG 555 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 1va1A31 ARG 555 HB3 0.05 0.00 0.11 -0.04 1.80 1.93 1va1A31 ARG 555 HG2 0.06 0.19 0.13 -0.04 1.67 2.01 1va1A31 ARG 555 HG3 0.03 0.01 -0.29 -0.04 1.67 1.38 1va1A31 ARG 555 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1va1A31 ARG 555 HD3 0.04 -0.05 0.07 -0.04 3.22 3.23 1va1A31 ALA 556 H 0.07 0.26 -0.22 -0.55 8.40 7.97 1va1A31 ALA 556 HA -0.00 0.09 0.44 -0.75 4.34 4.11 1va1A31 ALA 556 HB3 -0.05 0.02 0.08 -0.04 1.41 1.41 1va1A31 HIS 557 H 0.20 0.41 -0.25 -0.55 8.41 8.22 1va1A31 HIS 557 HA 0.27 0.11 0.57 -0.75 4.63 4.82 1va1A31 HIS 557 HB2 0.24 -0.00 0.06 -0.04 3.26 3.52 1va1A31 HIS 557 HB3 0.25 0.02 0.13 -0.04 3.20 3.56 1va1A31 HIS 557 HD2 0.26 -0.04 -0.09 -0.04 6.97 7.06 1va1A31 HIS 557 HE1 0.02 0.04 -0.01 -0.04 7.75 7.75 1va1A31 LEU 558 H 0.14 0.74 -0.02 -0.55 8.37 8.68 1va1A31 LEU 558 HA 0.01 -0.03 0.43 -0.75 4.35 4.01 1va1A31 LEU 558 HB2 0.05 0.15 0.15 -0.04 1.64 1.95 1va1A31 LEU 558 HB3 0.05 0.06 0.11 -0.04 1.64 1.82 1va1A31 LEU 558 HG 0.02 -0.05 0.02 -0.04 1.64 1.58 1va1A31 LEU 558 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1va1A31 LEU 558 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1va1A31 ARG 559 H 0.07 0.43 -0.26 -0.55 8.46 8.16 1va1A31 ARG 559 HA 0.06 0.01 0.37 -0.75 4.34 4.03 1va1A31 ARG 559 HB2 0.01 0.00 0.04 -0.04 1.90 1.91 1va1A31 ARG 559 HB3 0.02 0.00 0.12 -0.04 1.80 1.90 1va1A31 ARG 559 HG2 0.01 -0.00 0.16 -0.04 1.67 1.80 1va1A31 ARG 559 HG3 0.01 0.04 -0.08 -0.04 1.67 1.60 1va1A31 ARG 559 HD2 -0.07 -0.02 -0.05 -0.04 3.22 3.04 1va1A31 ARG 559 HD3 -0.06 -0.09 0.02 -0.04 3.22 3.05 1va1A31 TRP 560 H 0.22 0.18 -0.64 -0.55 7.97 7.18 1va1A31 TRP 560 HA -0.03 0.09 0.36 -0.75 4.62 4.29 1va1A31 TRP 560 HB2 0.02 0.04 0.15 -0.04 3.23 3.40 1va1A31 TRP 560 HB3 -0.12 -0.01 -0.01 -0.04 3.23 3.05 1va1A31 TRP 560 HD1 -0.04 0.08 0.08 -0.04 7.22 7.30 1va1A31 TRP 560 HE1 -0.02 0.00 0.01 -0.04 10.20 10.15 1va1A31 TRP 560 HE3 0.13 -0.02 0.02 -0.04 7.59 7.68 1va1A31 TRP 560 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.39 1va1A31 TRP 560 HZ3 0.01 -0.05 -0.01 -0.04 7.13 7.04 1va1A31 TRP 560 HH2 -0.00 -0.02 -0.01 -0.04 7.19 7.12 1va1A31 HIS 561 H 0.15 0.27 -0.25 -0.55 8.41 8.04 1va1A31 HIS 561 HA -0.02 0.04 0.46 -0.75 4.63 4.35 1va1A31 HIS 561 HB2 -0.08 0.14 0.21 -0.04 3.26 3.50 1va1A31 HIS 561 HB3 -0.04 -0.09 -0.02 -0.04 3.20 3.01 1va1A31 HIS 561 HD2 -0.74 0.09 -0.07 -0.04 6.97 6.20 1va1A31 HIS 561 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 1va1A31 THR 562 H 0.12 0.48 -0.07 -0.55 8.28 8.26 1va1A31 THR 562 HA 0.06 -0.10 0.41 -0.75 4.39 4.00 1va1A31 THR 562 HB 0.04 -0.05 0.05 -0.04 4.32 4.31 1va1A31 THR 562 HG23 0.04 -0.04 -0.01 -0.04 1.22 1.18 1va1A31 GLY 563 H 0.05 0.06 0.35 -0.55 8.43 8.33 1va1A31 GLY 563 HA2 0.03 -0.08 0.33 -0.51 4.01 3.78 1va1A31 GLY 563 HA3 0.04 0.18 0.69 -0.51 4.01 4.41 1va1A31 GLU 564 H 0.04 0.29 0.16 -0.55 8.60 8.54 1va1A31 GLU 564 HA 0.03 0.17 0.54 -0.75 4.29 4.27 1va1A31 GLU 564 HB2 -0.01 0.19 0.26 -0.04 2.09 2.49 1va1A31 GLU 564 HB3 -0.02 -0.14 0.03 -0.04 1.99 1.81 1va1A31 GLU 564 HG2 -0.11 -0.00 0.11 -0.04 2.34 2.30 1va1A31 GLU 564 HG3 -0.24 0.17 0.02 -0.04 2.34 2.24 1va1A31 ARG 565 H 0.02 -0.04 -0.09 -0.55 8.46 7.80 1va1A31 ARG 565 HA 0.01 -0.00 0.15 -0.75 4.34 3.75 1va1A31 ARG 565 HB2 0.01 0.26 -0.44 -0.04 1.90 1.69 1va1A31 ARG 565 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 1va1A31 ARG 565 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.56 1va1A31 ARG 565 HG3 0.02 0.05 -0.20 -0.04 1.67 1.50 1va1A31 ARG 565 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1va1A31 ARG 565 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18