============================================================================= 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 -2.134 -3.179 -4.037 -99.200 -91.000 HIS 12 0.900 -5.776 -2.858 4.765 -99.200 -91.000 TYR 20 0.840 1.529 3.597 -2.942 -99.200 -91.000 HIS 25 0.900 5.526 1.458 -6.737 -99.200 -91.000 HIS 29 0.900 3.105 4.666 2.230 -99.200 -91.000 TRP 32 1.040 9.046 8.334 3.947 -99.200 -91.000 TRP6 32 1.020 8.351 10.209 5.198 -99.200 -91.000 HIS 33 0.900 2.463 5.012 6.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A1 MET 1 HA 0.01 -0.16 0.21 -0.75 4.52 3.82 1va1A1 MET 1 HB2 0.01 0.02 -0.09 -0.04 2.15 2.04 1va1A1 MET 1 HB3 0.01 -0.07 0.03 -0.04 2.03 1.96 1va1A1 MET 1 HG2 0.01 -0.06 0.08 -0.04 2.63 2.62 1va1A1 MET 1 HG3 0.01 0.22 -0.03 -0.04 2.56 2.72 1va1A1 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1va1A1 ASP 530 H 0.01 0.00 0.08 -0.55 8.40 7.94 1va1A1 ASP 530 HA 0.01 0.06 0.49 -0.75 4.63 4.43 1va1A1 ASP 530 HB2 0.01 -0.06 0.18 -0.04 2.71 2.80 1va1A1 ASP 530 HB3 0.00 -0.01 0.04 -0.04 2.70 2.70 1va1A1 PRO 531 HA 0.00 0.09 0.39 -0.51 4.44 4.42 1va1A1 PRO 531 HB2 0.00 -0.03 0.08 -0.04 2.28 2.29 1va1A1 PRO 531 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1va1A1 PRO 531 HG2 0.00 0.05 -0.08 -0.04 2.03 1.96 1va1A1 PRO 531 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 1va1A1 PRO 531 HD2 0.01 -0.05 0.11 -0.04 3.68 3.71 1va1A1 PRO 531 HD3 0.00 0.09 0.15 -0.04 3.65 3.85 1va1A1 GLY 532 H 0.00 0.01 0.11 -0.55 8.43 8.00 1va1A1 GLY 532 HA2 0.01 -0.05 0.31 -0.51 4.01 3.76 1va1A1 GLY 532 HA3 0.01 0.17 0.56 -0.51 4.01 4.24 1va1A1 LYS 533 H 0.01 0.06 0.13 -0.55 8.42 8.06 1va1A1 LYS 533 HA 0.01 -0.02 0.47 -0.75 4.32 4.02 1va1A1 LYS 533 HB2 0.01 -0.07 0.15 -0.04 1.87 1.92 1va1A1 LYS 533 HB3 0.01 0.04 0.03 -0.04 1.79 1.83 1va1A1 LYS 533 HG2 0.01 0.06 0.09 -0.04 1.46 1.58 1va1A1 LYS 533 HG3 0.01 -0.05 0.06 -0.04 1.46 1.43 1va1A1 LYS 533 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1va1A1 LYS 533 HD3 0.01 0.08 -0.01 -0.04 1.68 1.73 1va1A1 LYS 533 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1va1A1 LYS 533 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 1va1A1 LYS 534 H 0.01 0.02 0.20 -0.55 8.42 8.10 1va1A1 LYS 534 HA 0.02 0.25 0.67 -0.75 4.32 4.51 1va1A1 LYS 534 HB2 0.01 -0.08 0.12 -0.04 1.87 1.88 1va1A1 LYS 534 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.74 1va1A1 LYS 534 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.37 1va1A1 LYS 534 HG3 0.01 0.11 0.04 -0.04 1.46 1.58 1va1A1 LYS 534 HD2 0.00 0.11 -0.04 -0.04 1.69 1.72 1va1A1 LYS 534 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 1va1A1 LYS 534 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 1va1A1 LYS 534 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1va1A1 LYS 535 H 0.04 0.24 0.18 -0.55 8.42 8.33 1va1A1 LYS 535 HA 0.05 0.13 0.92 -0.75 4.32 4.66 1va1A1 LYS 535 HB2 0.06 0.05 -0.09 -0.04 1.87 1.84 1va1A1 LYS 535 HB3 0.11 -0.01 -0.03 -0.04 1.79 1.82 1va1A1 LYS 535 HG2 0.09 0.05 0.06 -0.04 1.46 1.61 1va1A1 LYS 535 HG3 0.05 0.02 0.06 -0.04 1.46 1.55 1va1A1 LYS 535 HD2 0.04 0.03 -0.04 -0.04 1.69 1.68 1va1A1 LYS 535 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.65 1va1A1 LYS 535 HE2 0.07 -0.01 0.01 -0.04 2.99 3.01 1va1A1 LYS 535 HE3 0.04 0.00 -0.01 -0.04 2.99 2.99 1va1A1 GLN 536 H 0.07 0.13 0.15 -0.55 8.47 8.28 1va1A1 GLN 536 HA 0.05 0.21 0.84 -0.75 4.36 4.70 1va1A1 GLN 536 HB2 0.05 -0.01 0.04 -0.04 2.15 2.19 1va1A1 GLN 536 HB3 0.05 -0.00 0.04 -0.04 2.02 2.06 1va1A1 GLN 536 HG2 0.00 0.00 -0.03 -0.04 2.40 2.33 1va1A1 GLN 536 HG3 0.01 0.03 -0.17 -0.04 2.39 2.22 1va1A1 GLN 536 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1va1A1 GLN 536 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 1va1A1 HIS 537 H 0.13 0.54 0.25 -0.55 8.41 8.79 1va1A1 HIS 537 HA 0.11 0.15 0.75 -0.75 4.63 4.88 1va1A1 HIS 537 HB2 0.19 -0.10 -0.02 -0.04 3.26 3.29 1va1A1 HIS 537 HB3 0.14 -0.02 -0.11 -0.04 3.20 3.16 1va1A1 HIS 537 HD2 0.03 -0.01 -0.73 -0.04 6.97 6.21 1va1A1 HIS 537 HE1 0.02 0.08 -0.10 -0.04 7.75 7.71 1va1A1 ILE 538 H 0.17 0.28 0.12 -0.55 8.25 8.28 1va1A1 ILE 538 HA 0.14 0.26 0.88 -0.75 4.18 4.71 1va1A1 ILE 538 HB -0.02 -0.00 -0.07 -0.04 1.89 1.75 1va1A1 ILE 538 HG12 0.07 -0.03 -0.33 -0.04 1.49 1.17 1va1A1 ILE 538 HG13 0.01 0.03 -0.10 -0.04 1.21 1.11 1va1A1 ILE 538 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 1va1A1 ILE 538 HD13 0.05 0.06 -0.15 -0.04 0.88 0.79 1va1A1 CYS 539 H 0.14 0.19 0.03 -0.55 8.50 8.31 1va1A1 CYS 539 HA 0.15 0.01 0.41 -0.75 4.58 4.40 1va1A1 CYS 539 HB2 0.22 -0.13 0.13 -0.04 2.97 3.15 1va1A1 CYS 539 HB3 0.10 0.13 0.07 -0.04 2.97 3.23 1va1A1 HIS 540 H 0.21 0.22 0.29 -0.55 8.41 8.58 1va1A1 HIS 540 HA 0.00 0.08 0.28 -0.75 4.63 4.25 1va1A1 HIS 540 HB2 -0.02 -0.05 0.14 -0.04 3.26 3.29 1va1A1 HIS 540 HB3 -0.02 -0.00 -0.03 -0.04 3.20 3.10 1va1A1 HIS 540 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 1va1A1 HIS 540 HE1 0.00 0.00 0.03 -0.04 7.75 7.74 1va1A1 ILE 541 H -0.00 -0.06 -0.33 -0.55 8.25 7.30 1va1A1 ILE 541 HA -0.02 0.02 0.37 -0.75 4.18 3.80 1va1A1 ILE 541 HB -0.32 -0.06 -0.05 -0.04 1.89 1.42 1va1A1 ILE 541 HG12 -0.15 0.06 -0.02 -0.04 1.49 1.34 1va1A1 ILE 541 HG13 -0.07 -0.04 -0.01 -0.04 1.21 1.04 1va1A1 ILE 541 HG23 -0.10 0.04 -0.14 -0.04 0.93 0.69 1va1A1 ILE 541 HD13 -0.28 -0.01 -0.01 -0.04 0.88 0.53 1va1A1 GLN 542 H -0.01 0.09 0.17 -0.55 8.47 8.17 1va1A1 GLN 542 HA 0.00 0.09 0.44 -0.75 4.36 4.14 1va1A1 GLN 542 HB2 0.01 0.01 0.17 -0.04 2.15 2.30 1va1A1 GLN 542 HB3 0.01 -0.02 0.21 -0.04 2.02 2.17 1va1A1 GLN 542 HG2 0.02 0.01 -0.10 -0.04 2.40 2.29 1va1A1 GLN 542 HG3 0.01 0.03 0.03 -0.04 2.39 2.41 1va1A1 GLN 542 HE21 0.00 0.03 0.03 -0.04 6.97 7.00 1va1A1 GLN 542 HE22 0.01 -0.02 0.02 -0.04 7.69 7.65 1va1A1 GLY 543 H 0.03 0.29 0.20 -0.55 8.43 8.40 1va1A1 GLY 543 HA2 0.05 -0.01 0.37 -0.51 4.01 3.92 1va1A1 GLY 543 HA3 0.08 0.09 0.54 -0.51 4.01 4.21 1va1A1 CYS 544 H 0.10 0.23 0.03 -0.55 8.50 8.31 1va1A1 CYS 544 HA 0.13 0.15 0.58 -0.75 4.58 4.68 1va1A1 CYS 544 HB2 0.34 0.05 0.10 -0.04 2.97 3.41 1va1A1 CYS 544 HB3 0.22 -0.07 0.13 -0.04 2.97 3.22 1va1A1 GLY 545 H 0.09 -0.03 0.18 -0.55 8.43 8.12 1va1A1 GLY 545 HA2 0.04 0.09 0.37 -0.51 4.01 4.00 1va1A1 GLY 545 HA3 0.02 0.12 0.46 -0.51 4.01 4.10 1va1A1 LYS 546 H 0.07 -0.06 0.20 -0.55 8.42 8.07 1va1A1 LYS 546 HA -0.05 0.24 0.79 -0.75 4.32 4.54 1va1A1 LYS 546 HB2 -0.20 -0.01 0.21 -0.04 1.87 1.84 1va1A1 LYS 546 HB3 -0.08 0.01 0.10 -0.04 1.79 1.78 1va1A1 LYS 546 HG2 0.11 -0.15 0.03 -0.04 1.46 1.41 1va1A1 LYS 546 HG3 -0.16 0.09 -0.18 -0.04 1.46 1.17 1va1A1 LYS 546 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.58 1va1A1 LYS 546 HD3 -0.28 -0.00 -0.03 -0.04 1.68 1.32 1va1A1 LYS 546 HE2 -0.48 0.02 -0.02 -0.04 2.99 2.47 1va1A1 LYS 546 HE3 -0.27 0.01 0.03 -0.04 2.99 2.72 1va1A1 VAL 547 H -0.18 0.18 0.20 -0.55 8.24 7.89 1va1A1 VAL 547 HA 0.02 0.26 0.94 -0.75 4.13 4.60 1va1A1 VAL 547 HB -0.10 -0.03 0.05 -0.04 2.12 2.00 1va1A1 VAL 547 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 1va1A1 VAL 547 HG23 -0.04 0.05 -0.24 -0.04 0.95 0.69 1va1A1 TYR 548 H 0.13 0.43 0.29 -0.55 8.29 8.59 1va1A1 TYR 548 HA -0.02 0.14 0.90 -0.75 4.56 4.82 1va1A1 TYR 548 HB2 0.16 0.17 -0.01 -0.04 3.06 3.34 1va1A1 TYR 548 HB3 0.11 -0.04 -0.03 -0.04 2.98 2.98 1va1A1 TYR 548 HD2 0.07 -0.08 -0.06 -0.04 7.15 7.04 1va1A1 TYR 548 HE2 -0.10 -0.01 -0.04 -0.04 6.85 6.66 1va1A1 GLY 549 H 0.06 0.05 0.22 -0.55 8.43 8.21 1va1A1 GLY 549 HA2 -0.31 0.25 1.01 -0.51 4.01 4.44 1va1A1 GLY 549 HA3 -0.15 0.06 0.33 -0.51 4.01 3.74 1va1A1 LYS 550 H -0.12 -0.03 0.20 -0.55 8.42 7.92 1va1A1 LYS 550 HA -0.07 0.29 0.98 -0.75 4.32 4.77 1va1A1 LYS 550 HB2 -0.36 0.05 0.11 -0.04 1.87 1.63 1va1A1 LYS 550 HB3 -0.26 -0.17 0.04 -0.04 1.79 1.35 1va1A1 LYS 550 HG2 -0.06 0.04 0.04 -0.04 1.46 1.44 1va1A1 LYS 550 HG3 -0.02 -0.08 0.14 -0.04 1.46 1.46 1va1A1 LYS 550 HD2 -0.11 0.02 -0.13 -0.04 1.69 1.43 1va1A1 LYS 550 HD3 -0.07 0.03 -0.00 -0.04 1.68 1.60 1va1A1 LYS 550 HE2 -0.01 -0.07 0.07 -0.04 2.99 2.95 1va1A1 LYS 550 HE3 -0.03 0.11 0.04 -0.04 2.99 3.06 1va1A1 THR 551 H 0.14 0.29 0.18 -0.55 8.28 8.34 1va1A1 THR 551 HA 0.15 0.13 0.46 -0.75 4.39 4.38 1va1A1 THR 551 HB 0.06 0.03 0.04 -0.04 4.32 4.40 1va1A1 THR 551 HG23 -0.05 0.02 0.03 -0.04 1.22 1.17 1va1A1 SER 552 H 0.07 0.11 -0.08 -0.55 8.46 8.02 1va1A1 SER 552 HA 0.06 0.12 0.39 -0.75 4.49 4.30 1va1A1 SER 552 HB2 0.08 0.04 0.11 -0.04 3.95 4.14 1va1A1 SER 552 HB3 0.20 0.01 -0.00 -0.04 3.93 4.10 1va1A1 HIS 553 H 0.18 0.13 -0.57 -0.55 8.41 7.61 1va1A1 HIS 553 HA -0.04 0.11 0.47 -0.75 4.63 4.41 1va1A1 HIS 553 HB2 -0.15 0.17 0.10 -0.04 3.26 3.35 1va1A1 HIS 553 HB3 -0.34 0.03 0.02 -0.04 3.20 2.87 1va1A1 HIS 553 HD2 0.29 0.04 0.04 -0.04 6.97 7.30 1va1A1 HIS 553 HE1 0.04 0.04 -0.02 -0.04 7.75 7.76 1va1A1 LEU 554 H -0.01 0.28 -0.31 -0.55 8.37 7.78 1va1A1 LEU 554 HA -0.10 0.03 0.34 -0.75 4.35 3.87 1va1A1 LEU 554 HB2 -0.01 0.13 0.23 -0.04 1.64 1.96 1va1A1 LEU 554 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.57 1va1A1 LEU 554 HG 0.03 -0.04 -0.02 -0.04 1.64 1.57 1va1A1 LEU 554 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 1va1A1 LEU 554 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1va1A1 ARG 555 H 0.01 0.32 -0.23 -0.55 8.46 8.00 1va1A1 ARG 555 HA 0.01 0.05 0.40 -0.75 4.34 4.05 1va1A1 ARG 555 HB2 0.02 0.07 0.14 -0.04 1.90 2.10 1va1A1 ARG 555 HB3 0.02 0.05 -0.01 -0.04 1.80 1.82 1va1A1 ARG 555 HG2 0.01 0.01 0.02 -0.04 1.67 1.66 1va1A1 ARG 555 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 1va1A1 ARG 555 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1va1A1 ARG 555 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1va1A1 ALA 556 H 0.02 0.28 -0.15 -0.55 8.40 8.01 1va1A1 ALA 556 HA 0.06 0.05 0.40 -0.75 4.34 4.10 1va1A1 ALA 556 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 1va1A1 HIS 557 H 0.09 0.42 -0.39 -0.55 8.41 7.99 1va1A1 HIS 557 HA 0.09 0.09 0.56 -0.75 4.63 4.61 1va1A1 HIS 557 HB2 -0.04 -0.01 0.04 -0.04 3.26 3.21 1va1A1 HIS 557 HB3 -0.07 0.06 0.12 -0.04 3.20 3.27 1va1A1 HIS 557 HD2 0.20 -0.03 -0.10 -0.04 6.97 7.00 1va1A1 HIS 557 HE1 -0.11 0.03 -0.02 -0.04 7.75 7.60 1va1A1 LEU 558 H 0.05 0.62 -0.04 -0.55 8.37 8.45 1va1A1 LEU 558 HA -0.00 -0.01 0.46 -0.75 4.35 4.05 1va1A1 LEU 558 HB2 0.01 0.21 0.20 -0.04 1.64 2.02 1va1A1 LEU 558 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 1va1A1 LEU 558 HG -0.02 -0.05 0.07 -0.04 1.64 1.60 1va1A1 LEU 558 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 1va1A1 LEU 558 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 1va1A1 ARG 559 H 0.07 0.50 -0.19 -0.55 8.46 8.30 1va1A1 ARG 559 HA 0.03 -0.01 0.39 -0.75 4.34 3.99 1va1A1 ARG 559 HB2 0.01 -0.03 0.07 -0.04 1.90 1.92 1va1A1 ARG 559 HB3 0.04 0.02 0.11 -0.04 1.80 1.92 1va1A1 ARG 559 HG2 0.10 -0.04 0.15 -0.04 1.67 1.83 1va1A1 ARG 559 HG3 0.18 -0.01 -0.01 -0.04 1.67 1.80 1va1A1 ARG 559 HD2 0.05 -0.07 -0.00 -0.04 3.22 3.16 1va1A1 ARG 559 HD3 0.16 0.01 -0.00 -0.04 3.22 3.35 1va1A1 TRP 560 H 0.25 0.23 -0.59 -0.55 7.97 7.31 1va1A1 TRP 560 HA -0.02 0.14 0.46 -0.75 4.62 4.45 1va1A1 TRP 560 HB2 0.04 0.05 0.15 -0.04 3.23 3.42 1va1A1 TRP 560 HB3 -0.08 -0.00 -0.04 -0.04 3.23 3.06 1va1A1 TRP 560 HD1 0.02 0.01 0.02 -0.04 7.22 7.23 1va1A1 TRP 560 HE1 0.00 -0.04 0.01 -0.04 10.20 10.14 1va1A1 TRP 560 HE3 -0.09 0.02 -0.11 -0.04 7.59 7.37 1va1A1 TRP 560 HZ2 -0.00 -0.03 0.01 -0.04 7.44 7.38 1va1A1 TRP 560 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.04 1va1A1 TRP 560 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.13 1va1A1 HIS 561 H 0.16 0.25 -0.22 -0.55 8.41 8.05 1va1A1 HIS 561 HA 0.15 0.07 0.41 -0.75 4.63 4.50 1va1A1 HIS 561 HB2 -0.05 0.08 0.20 -0.04 3.26 3.45 1va1A1 HIS 561 HB3 0.00 -0.03 -0.05 -0.04 3.20 3.08 1va1A1 HIS 561 HD2 -0.72 0.04 -0.09 -0.04 6.97 6.16 1va1A1 HIS 561 HE1 0.12 -0.03 -0.07 -0.04 7.75 7.72 1va1A1 THR 562 H 0.09 0.48 -0.06 -0.55 8.28 8.24 1va1A1 THR 562 HA 0.03 0.06 0.53 -0.75 4.39 4.26 1va1A1 THR 562 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 1va1A1 THR 562 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 1va1A1 GLY 563 H -0.03 0.47 -0.14 -0.55 8.43 8.18 1va1A1 GLY 563 HA2 -0.08 -0.05 0.48 -0.51 4.01 3.84 1va1A1 GLY 563 HA3 -0.14 0.07 0.40 -0.51 4.01 3.83 1va1A1 GLU 564 H -0.07 0.29 0.14 -0.55 8.60 8.41 1va1A1 GLU 564 HA -0.21 0.20 0.89 -0.75 4.29 4.41 1va1A1 GLU 564 HB2 -0.02 -0.05 0.03 -0.04 2.09 2.01 1va1A1 GLU 564 HB3 -0.04 -0.07 -0.01 -0.04 1.99 1.84 1va1A1 GLU 564 HG2 -0.09 0.09 -0.82 -0.04 2.34 1.48 1va1A1 GLU 564 HG3 0.05 0.19 -0.08 -0.04 2.34 2.46 1va1A1 ARG 565 H -0.04 0.14 0.12 -0.55 8.46 8.13 1va1A1 ARG 565 HA -0.04 0.24 0.67 -0.75 4.34 4.45 1va1A1 ARG 565 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.91 1va1A1 ARG 565 HB3 -0.02 0.07 -0.11 -0.04 1.80 1.70 1va1A1 ARG 565 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 1va1A1 ARG 565 HG3 -0.01 0.01 0.10 -0.04 1.67 1.73 1va1A1 ARG 565 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 1va1A1 ARG 565 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19