============================================================================= 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 -1.993 -4.474 -2.314 -99.200 -91.000 HIS 12 0.900 -6.251 -2.348 8.578 -99.200 -91.000 TYR 20 0.840 -0.477 1.615 -0.924 -99.200 -91.000 HIS 25 0.900 3.270 3.312 -3.855 -99.200 -91.000 HIS 29 0.900 3.056 4.699 2.212 -99.200 -91.000 TRP 32 1.040 8.765 8.535 3.510 -99.200 -91.000 TRP6 32 1.020 10.105 8.450 1.571 -99.200 -91.000 HIS 33 0.900 2.917 5.189 6.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A27 MET 1 HA -0.00 -0.07 0.16 -0.75 4.52 3.86 1va1A27 MET 1 HB2 -0.00 0.05 -0.04 -0.04 2.15 2.12 1va1A27 MET 1 HB3 -0.00 -0.16 0.13 -0.04 2.03 1.96 1va1A27 MET 1 HG2 -0.00 -0.02 0.05 -0.04 2.63 2.62 1va1A27 MET 1 HG3 -0.00 0.01 0.04 -0.04 2.56 2.57 1va1A27 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1va1A27 ASP 530 H -0.00 0.00 0.11 -0.55 8.40 7.97 1va1A27 ASP 530 HA -0.00 0.12 0.59 -0.75 4.63 4.58 1va1A27 ASP 530 HB2 0.00 -0.06 0.18 -0.04 2.71 2.79 1va1A27 ASP 530 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.63 1va1A27 PRO 531 HA -0.00 0.01 0.29 -0.51 4.44 4.22 1va1A27 PRO 531 HB2 -0.00 0.05 -0.08 -0.04 2.28 2.21 1va1A27 PRO 531 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 1va1A27 PRO 531 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 1va1A27 PRO 531 HG3 0.00 0.03 0.08 -0.04 2.03 2.09 1va1A27 PRO 531 HD2 -0.00 0.05 0.11 -0.04 3.68 3.79 1va1A27 PRO 531 HD3 0.00 0.06 0.20 -0.04 3.65 3.87 1va1A27 GLY 532 H -0.01 0.06 0.06 -0.55 8.43 8.00 1va1A27 GLY 532 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.82 1va1A27 GLY 532 HA3 -0.01 0.11 0.53 -0.51 4.01 4.13 1va1A27 LYS 533 H -0.01 0.46 0.13 -0.55 8.42 8.44 1va1A27 LYS 533 HA -0.01 -0.02 0.59 -0.75 4.32 4.12 1va1A27 LYS 533 HB2 -0.01 0.03 0.15 -0.04 1.87 1.99 1va1A27 LYS 533 HB3 -0.01 0.05 0.03 -0.04 1.79 1.82 1va1A27 LYS 533 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.37 1va1A27 LYS 533 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.43 1va1A27 LYS 533 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1va1A27 LYS 533 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1va1A27 LYS 533 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1va1A27 LYS 533 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1va1A27 LYS 534 H -0.02 0.16 0.21 -0.55 8.42 8.21 1va1A27 LYS 534 HA -0.02 0.20 0.88 -0.75 4.32 4.63 1va1A27 LYS 534 HB2 -0.03 0.05 -0.16 -0.04 1.87 1.70 1va1A27 LYS 534 HB3 -0.05 -0.05 -0.05 -0.04 1.79 1.60 1va1A27 LYS 534 HG2 -0.02 -0.06 0.11 -0.04 1.46 1.45 1va1A27 LYS 534 HG3 -0.02 -0.00 -0.04 -0.04 1.46 1.36 1va1A27 LYS 534 HD2 -0.06 -0.04 -0.04 -0.04 1.69 1.51 1va1A27 LYS 534 HD3 -0.07 0.10 -0.02 -0.04 1.68 1.65 1va1A27 LYS 534 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1va1A27 LYS 534 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1va1A27 LYS 535 H -0.03 0.16 0.13 -0.55 8.42 8.13 1va1A27 LYS 535 HA -0.05 0.08 0.72 -0.75 4.32 4.32 1va1A27 LYS 535 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.95 1va1A27 LYS 535 HB3 -0.00 0.10 0.00 -0.04 1.79 1.85 1va1A27 LYS 535 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1va1A27 LYS 535 HG3 -0.01 0.01 0.00 -0.04 1.46 1.41 1va1A27 LYS 535 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1va1A27 LYS 535 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1va1A27 LYS 535 HE2 -0.01 0.09 -0.10 -0.04 2.99 2.93 1va1A27 LYS 535 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1va1A27 GLN 536 H -0.09 0.12 0.15 -0.55 8.47 8.11 1va1A27 GLN 536 HA -0.40 0.06 0.64 -0.75 4.36 3.91 1va1A27 GLN 536 HB2 -0.11 0.05 -0.00 -0.04 2.15 2.04 1va1A27 GLN 536 HB3 -0.19 -0.10 -0.16 -0.04 2.02 1.52 1va1A27 GLN 536 HG2 -0.15 -0.11 -0.01 -0.04 2.40 2.10 1va1A27 GLN 536 HG3 -0.11 0.11 -0.07 -0.04 2.39 2.29 1va1A27 GLN 536 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.83 1va1A27 GLN 536 HE22 -0.05 0.04 -0.03 -0.04 7.69 7.61 1va1A27 HIS 537 H -0.44 0.32 -0.04 -0.55 8.41 7.71 1va1A27 HIS 537 HA -0.18 0.19 0.94 -0.75 4.63 4.83 1va1A27 HIS 537 HB2 -0.71 0.10 0.15 -0.04 3.26 2.76 1va1A27 HIS 537 HB3 -0.25 -0.01 0.01 -0.04 3.20 2.91 1va1A27 HIS 537 HD2 0.00 -0.08 -0.49 -0.04 6.97 6.36 1va1A27 HIS 537 HE1 -0.03 0.07 -0.11 -0.04 7.75 7.64 1va1A27 ILE 538 H -0.03 0.23 0.13 -0.55 8.25 8.03 1va1A27 ILE 538 HA -0.00 0.17 0.90 -0.75 4.18 4.49 1va1A27 ILE 538 HB 0.05 0.00 -0.05 -0.04 1.89 1.85 1va1A27 ILE 538 HG12 0.01 0.07 -0.11 -0.04 1.49 1.42 1va1A27 ILE 538 HG13 -0.05 -0.01 -0.52 -0.04 1.21 0.58 1va1A27 ILE 538 HG23 0.07 0.13 -0.07 -0.04 0.93 1.01 1va1A27 ILE 538 HD13 -0.01 0.01 -0.21 -0.04 0.88 0.62 1va1A27 CYS 539 H 0.30 0.14 0.04 -0.55 8.50 8.43 1va1A27 CYS 539 HA 0.20 -0.02 0.41 -0.75 4.58 4.42 1va1A27 CYS 539 HB2 0.27 -0.09 0.07 -0.04 2.97 3.17 1va1A27 CYS 539 HB3 0.11 0.08 -0.05 -0.04 2.97 3.07 1va1A27 HIS 540 H 0.15 0.09 0.27 -0.55 8.41 8.37 1va1A27 HIS 540 HA 0.01 0.17 0.52 -0.75 4.63 4.58 1va1A27 HIS 540 HB2 0.00 0.03 0.16 -0.04 3.26 3.41 1va1A27 HIS 540 HB3 -0.01 -0.04 0.01 -0.04 3.20 3.12 1va1A27 HIS 540 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.88 1va1A27 HIS 540 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71 1va1A27 ILE 541 H 0.01 -0.10 -0.17 -0.55 8.25 7.43 1va1A27 ILE 541 HA -0.01 0.08 0.38 -0.75 4.18 3.88 1va1A27 ILE 541 HB -0.08 0.05 -0.01 -0.04 1.89 1.81 1va1A27 ILE 541 HG12 -0.54 0.02 -0.02 -0.04 1.49 0.90 1va1A27 ILE 541 HG13 -0.09 -0.02 -0.10 -0.04 1.21 0.96 1va1A27 ILE 541 HG23 -0.14 0.00 0.02 -0.04 0.93 0.77 1va1A27 ILE 541 HD13 -0.05 0.03 -0.22 -0.04 0.88 0.60 1va1A27 GLN 542 H -0.01 0.12 0.10 -0.55 8.47 8.13 1va1A27 GLN 542 HA -0.02 0.21 0.65 -0.75 4.36 4.45 1va1A27 GLN 542 HB2 0.00 -0.03 0.26 -0.04 2.15 2.34 1va1A27 GLN 542 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1va1A27 GLN 542 HG2 -0.03 0.02 0.02 -0.04 2.40 2.37 1va1A27 GLN 542 HG3 -0.01 -0.02 0.08 -0.04 2.39 2.40 1va1A27 GLN 542 HE21 -0.07 0.10 -0.04 -0.04 6.97 6.92 1va1A27 GLN 542 HE22 -0.04 -0.02 -0.00 -0.04 7.69 7.58 1va1A27 GLY 543 H 0.03 0.47 0.01 -0.55 8.43 8.39 1va1A27 GLY 543 HA2 0.05 0.06 0.39 -0.51 4.01 4.01 1va1A27 GLY 543 HA3 0.09 0.02 0.30 -0.51 4.01 3.91 1va1A27 CYS 544 H 0.10 0.07 0.00 -0.55 8.50 8.12 1va1A27 CYS 544 HA 0.13 0.20 0.72 -0.75 4.58 4.87 1va1A27 CYS 544 HB2 0.40 0.01 0.05 -0.04 2.97 3.39 1va1A27 CYS 544 HB3 0.24 -0.02 0.03 -0.04 2.97 3.19 1va1A27 GLY 545 H 0.10 -0.00 0.17 -0.55 8.43 8.16 1va1A27 GLY 545 HA2 0.08 0.15 0.44 -0.51 4.01 4.16 1va1A27 GLY 545 HA3 0.05 0.10 0.40 -0.51 4.01 4.05 1va1A27 LYS 546 H 0.13 -0.07 0.18 -0.55 8.42 8.11 1va1A27 LYS 546 HA 0.04 0.22 0.67 -0.75 4.32 4.49 1va1A27 LYS 546 HB2 -0.01 -0.01 0.19 -0.04 1.87 2.00 1va1A27 LYS 546 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 1va1A27 LYS 546 HG2 0.14 -0.13 0.03 -0.04 1.46 1.46 1va1A27 LYS 546 HG3 0.04 0.05 -0.19 -0.04 1.46 1.32 1va1A27 LYS 546 HD2 -0.25 0.04 0.03 -0.04 1.69 1.46 1va1A27 LYS 546 HD3 -0.51 -0.03 0.00 -0.04 1.68 1.10 1va1A27 LYS 546 HE2 -1.03 -0.01 -0.06 -0.04 2.99 1.85 1va1A27 LYS 546 HE3 -0.38 0.03 -0.07 -0.04 2.99 2.53 1va1A27 VAL 547 H 0.07 0.19 0.17 -0.55 8.24 8.12 1va1A27 VAL 547 HA 0.09 0.22 0.92 -0.75 4.13 4.61 1va1A27 VAL 547 HB 0.01 -0.02 0.10 -0.04 2.12 2.18 1va1A27 VAL 547 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 1va1A27 VAL 547 HG23 0.02 0.07 -0.24 -0.04 0.95 0.76 1va1A27 TYR 548 H -0.12 0.55 0.17 -0.55 8.29 8.33 1va1A27 TYR 548 HA -0.14 0.09 0.64 -0.75 4.56 4.39 1va1A27 TYR 548 HB2 -0.21 -0.07 0.02 -0.04 3.06 2.76 1va1A27 TYR 548 HB3 -0.30 0.14 -0.08 -0.04 2.98 2.70 1va1A27 TYR 548 HD2 0.14 -0.10 -0.29 -0.04 7.15 6.85 1va1A27 TYR 548 HE2 0.20 -0.10 -0.11 -0.04 6.85 6.80 1va1A27 GLY 549 H -0.09 0.26 0.07 -0.55 8.43 8.12 1va1A27 GLY 549 HA2 -0.64 0.02 0.89 -0.51 4.01 3.77 1va1A27 GLY 549 HA3 -0.25 0.14 0.40 -0.51 4.01 3.79 1va1A27 LYS 550 H 0.07 0.34 -0.43 -0.55 8.42 7.84 1va1A27 LYS 550 HA 0.11 0.19 0.73 -0.75 4.32 4.60 1va1A27 LYS 550 HB2 0.06 0.10 -0.26 -0.04 1.87 1.72 1va1A27 LYS 550 HB3 0.20 -0.13 0.03 -0.04 1.79 1.85 1va1A27 LYS 550 HG2 0.12 -0.11 -0.01 -0.04 1.46 1.42 1va1A27 LYS 550 HG3 0.10 0.01 0.14 -0.04 1.46 1.66 1va1A27 LYS 550 HD2 0.04 0.10 0.04 -0.04 1.69 1.83 1va1A27 LYS 550 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 1va1A27 LYS 550 HE2 0.07 -0.08 -0.00 -0.04 2.99 2.94 1va1A27 LYS 550 HE3 0.04 0.05 0.01 -0.04 2.99 3.06 1va1A27 THR 551 H 0.23 0.29 0.12 -0.55 8.28 8.37 1va1A27 THR 551 HA 0.13 0.13 0.44 -0.75 4.39 4.33 1va1A27 THR 551 HB 0.04 0.06 0.02 -0.04 4.32 4.40 1va1A27 THR 551 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 1va1A27 SER 552 H 0.13 0.14 -0.09 -0.55 8.46 8.10 1va1A27 SER 552 HA 0.09 0.12 0.38 -0.75 4.49 4.32 1va1A27 SER 552 HB2 0.08 0.08 0.04 -0.04 3.95 4.11 1va1A27 SER 552 HB3 0.08 0.04 0.10 -0.04 3.93 4.11 1va1A27 HIS 553 H 0.27 0.10 -0.51 -0.55 8.41 7.73 1va1A27 HIS 553 HA 0.08 0.12 0.51 -0.75 4.63 4.59 1va1A27 HIS 553 HB2 0.10 -0.02 0.03 -0.04 3.26 3.33 1va1A27 HIS 553 HB3 0.28 0.13 0.03 -0.04 3.20 3.59 1va1A27 HIS 553 HD2 -0.02 0.02 -0.00 -0.04 6.97 6.92 1va1A27 HIS 553 HE1 -0.51 0.01 -0.04 -0.04 7.75 7.17 1va1A27 LEU 554 H 0.34 0.30 -0.21 -0.55 8.37 8.25 1va1A27 LEU 554 HA 0.45 0.05 0.46 -0.75 4.35 4.56 1va1A27 LEU 554 HB2 0.41 0.05 0.11 -0.04 1.64 2.18 1va1A27 LEU 554 HB3 0.17 0.09 0.09 -0.04 1.64 1.95 1va1A27 LEU 554 HG 0.52 -0.04 0.01 -0.04 1.64 2.09 1va1A27 LEU 554 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.80 1va1A27 LEU 554 HD23 0.09 0.00 -0.11 -0.04 0.89 0.83 1va1A27 ARG 555 H 0.13 0.50 -0.15 -0.55 8.46 8.39 1va1A27 ARG 555 HA 0.07 0.08 0.49 -0.75 4.34 4.22 1va1A27 ARG 555 HB2 0.04 0.01 0.05 -0.04 1.90 1.96 1va1A27 ARG 555 HB3 0.06 0.02 0.08 -0.04 1.80 1.91 1va1A27 ARG 555 HG2 0.07 -0.05 0.23 -0.04 1.67 1.88 1va1A27 ARG 555 HG3 0.06 0.05 -0.03 -0.04 1.67 1.71 1va1A27 ARG 555 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 1va1A27 ARG 555 HD3 0.05 -0.04 0.03 -0.04 3.22 3.21 1va1A27 ALA 556 H 0.05 0.32 -0.21 -0.55 8.40 8.02 1va1A27 ALA 556 HA 0.07 0.11 0.51 -0.75 4.34 4.28 1va1A27 ALA 556 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1va1A27 HIS 557 H 0.04 0.35 -0.28 -0.55 8.41 7.98 1va1A27 HIS 557 HA -0.03 0.11 0.55 -0.75 4.63 4.50 1va1A27 HIS 557 HB2 -0.41 0.01 0.09 -0.04 3.26 2.91 1va1A27 HIS 557 HB3 -0.12 0.04 0.16 -0.04 3.20 3.24 1va1A27 HIS 557 HD2 -0.09 -0.02 -0.09 -0.04 6.97 6.73 1va1A27 HIS 557 HE1 -0.13 0.02 -0.03 -0.04 7.75 7.58 1va1A27 LEU 558 H 0.08 0.41 -0.29 -0.55 8.37 8.03 1va1A27 LEU 558 HA -0.01 -0.02 0.43 -0.75 4.35 4.00 1va1A27 LEU 558 HB2 0.06 0.14 0.27 -0.04 1.64 2.07 1va1A27 LEU 558 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.58 1va1A27 LEU 558 HG 0.09 0.07 0.08 -0.04 1.64 1.84 1va1A27 LEU 558 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1va1A27 LEU 558 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.83 1va1A27 ARG 559 H 0.08 0.34 -0.32 -0.55 8.46 7.99 1va1A27 ARG 559 HA 0.02 0.04 0.38 -0.75 4.34 4.02 1va1A27 ARG 559 HB2 -0.02 0.01 0.06 -0.04 1.90 1.90 1va1A27 ARG 559 HB3 0.03 0.02 0.13 -0.04 1.80 1.93 1va1A27 ARG 559 HG2 0.10 -0.03 0.16 -0.04 1.67 1.87 1va1A27 ARG 559 HG3 0.18 -0.01 -0.07 -0.04 1.67 1.74 1va1A27 ARG 559 HD2 -0.12 -0.00 -0.11 -0.04 3.22 2.95 1va1A27 ARG 559 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1va1A27 TRP 560 H 0.24 0.17 -0.67 -0.55 7.97 7.16 1va1A27 TRP 560 HA -0.06 0.10 0.33 -0.75 4.62 4.24 1va1A27 TRP 560 HB2 -0.04 0.04 0.12 -0.04 3.23 3.31 1va1A27 TRP 560 HB3 -0.17 -0.01 -0.05 -0.04 3.23 2.96 1va1A27 TRP 560 HD1 -0.10 -0.02 -0.06 -0.04 7.22 7.00 1va1A27 TRP 560 HE1 -0.04 -0.01 -0.01 -0.04 10.20 10.10 1va1A27 TRP 560 HE3 -0.03 0.14 0.01 -0.04 7.59 7.67 1va1A27 TRP 560 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.35 1va1A27 TRP 560 HZ3 -0.03 -0.03 -0.02 -0.04 7.13 7.02 1va1A27 TRP 560 HH2 -0.02 -0.03 -0.01 -0.04 7.19 7.09 1va1A27 HIS 561 H 0.11 0.29 -0.26 -0.55 8.41 8.01 1va1A27 HIS 561 HA 0.07 0.02 0.43 -0.75 4.63 4.40 1va1A27 HIS 561 HB2 -0.07 0.16 0.18 -0.04 3.26 3.49 1va1A27 HIS 561 HB3 -0.01 -0.08 -0.01 -0.04 3.20 3.06 1va1A27 HIS 561 HD2 -0.75 0.10 -0.07 -0.04 6.97 6.20 1va1A27 HIS 561 HE1 0.08 -0.04 -0.08 -0.04 7.75 7.66 1va1A27 THR 562 H 0.07 0.39 -0.30 -0.55 8.28 7.90 1va1A27 THR 562 HA 0.03 -0.01 0.74 -0.75 4.39 4.40 1va1A27 THR 562 HB 0.00 -0.04 0.02 -0.04 4.32 4.27 1va1A27 THR 562 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 1va1A27 GLY 563 H 0.00 0.06 0.18 -0.55 8.43 8.12 1va1A27 GLY 563 HA2 -0.03 -0.05 0.28 -0.51 4.01 3.70 1va1A27 GLY 563 HA3 -0.06 0.25 0.83 -0.51 4.01 4.51 1va1A27 GLU 564 H -0.00 -0.05 0.07 -0.55 8.60 8.07 1va1A27 GLU 564 HA -0.05 0.24 0.88 -0.75 4.29 4.60 1va1A27 GLU 564 HB2 0.05 -0.07 0.01 -0.04 2.09 2.04 1va1A27 GLU 564 HB3 0.01 0.34 0.01 -0.04 1.99 2.32 1va1A27 GLU 564 HG2 0.06 0.18 0.10 -0.04 2.34 2.64 1va1A27 GLU 564 HG3 0.04 -0.30 0.16 -0.04 2.34 2.20 1va1A27 ARG 565 H 0.01 -0.04 0.07 -0.55 8.46 7.96 1va1A27 ARG 565 HA 0.01 0.28 0.73 -0.75 4.34 4.61 1va1A27 ARG 565 HB2 0.03 -0.02 0.10 -0.04 1.90 1.98 1va1A27 ARG 565 HB3 0.02 0.02 0.08 -0.04 1.80 1.87 1va1A27 ARG 565 HG2 0.03 0.06 -0.14 -0.04 1.67 1.58 1va1A27 ARG 565 HG3 0.04 0.00 -0.01 -0.04 1.67 1.66 1va1A27 ARG 565 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 1va1A27 ARG 565 HD3 0.02 0.00 0.01 -0.04 3.22 3.21