============================================================================= 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 0.907 -4.260 -4.582 -99.200 -91.000 HIS 12 0.900 -6.499 -3.827 4.937 -99.200 -91.000 TYR 20 0.840 2.840 3.650 -3.824 -99.200 -91.000 HIS 25 0.900 7.321 2.448 -7.010 -99.200 -91.000 HIS 29 0.900 3.193 4.533 2.450 -99.200 -91.000 TRP 32 1.040 6.614 9.760 4.931 -99.200 -91.000 TRP6 32 1.020 8.787 10.680 4.908 -99.200 -91.000 HIS 33 0.900 2.326 4.221 7.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A4 MET 1 HA 0.00 -0.03 0.17 -0.75 4.52 3.91 1va1A4 MET 1 HB2 0.00 -0.01 -0.01 -0.04 2.15 2.09 1va1A4 MET 1 HB3 0.01 -0.01 0.04 -0.04 2.03 2.02 1va1A4 MET 1 HG2 0.01 -0.01 0.02 -0.04 2.63 2.60 1va1A4 MET 1 HG3 0.01 0.05 -0.16 -0.04 2.56 2.42 1va1A4 MET 1 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 1va1A4 ASP 530 H 0.00 0.26 0.00 -0.55 8.40 8.12 1va1A4 ASP 530 HA 0.00 0.18 0.77 -0.75 4.63 4.82 1va1A4 ASP 530 HB2 0.00 -0.05 -0.05 -0.04 2.71 2.57 1va1A4 ASP 530 HB3 0.00 -0.00 -0.12 -0.04 2.70 2.54 1va1A4 PRO 531 HA 0.00 0.01 0.38 -0.51 4.44 4.33 1va1A4 PRO 531 HB2 0.00 0.00 0.20 -0.04 2.28 2.44 1va1A4 PRO 531 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1va1A4 PRO 531 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1va1A4 PRO 531 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1va1A4 PRO 531 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 1va1A4 PRO 531 HD3 0.00 0.19 0.03 -0.04 3.65 3.83 1va1A4 GLY 532 H 0.00 0.26 0.40 -0.55 8.43 8.55 1va1A4 GLY 532 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 1va1A4 GLY 532 HA3 0.00 0.11 0.53 -0.51 4.01 4.14 1va1A4 LYS 533 H 0.00 0.17 0.20 -0.55 8.42 8.24 1va1A4 LYS 533 HA 0.01 0.23 0.93 -0.75 4.32 4.73 1va1A4 LYS 533 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1va1A4 LYS 533 HB3 0.01 0.04 -0.07 -0.04 1.79 1.73 1va1A4 LYS 533 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 1va1A4 LYS 533 HG3 0.01 0.01 -0.10 -0.04 1.46 1.33 1va1A4 LYS 533 HD2 0.00 0.04 -0.07 -0.04 1.69 1.62 1va1A4 LYS 533 HD3 0.00 -0.04 0.01 -0.04 1.68 1.62 1va1A4 LYS 533 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1va1A4 LYS 533 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1va1A4 LYS 534 H 0.01 0.25 0.19 -0.55 8.42 8.31 1va1A4 LYS 534 HA -0.00 0.17 0.91 -0.75 4.32 4.64 1va1A4 LYS 534 HB2 0.01 0.04 0.09 -0.04 1.87 1.97 1va1A4 LYS 534 HB3 0.01 -0.08 0.03 -0.04 1.79 1.71 1va1A4 LYS 534 HG2 0.00 0.10 -0.49 -0.04 1.46 1.03 1va1A4 LYS 534 HG3 0.01 0.03 -0.10 -0.04 1.46 1.37 1va1A4 LYS 534 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.64 1va1A4 LYS 534 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 1va1A4 LYS 534 HE2 -0.01 -0.08 0.07 -0.04 2.99 2.93 1va1A4 LYS 534 HE3 -0.00 0.27 0.22 -0.04 2.99 3.43 1va1A4 LYS 535 H -0.02 0.20 0.07 -0.55 8.42 8.12 1va1A4 LYS 535 HA 0.02 0.24 0.82 -0.75 4.32 4.64 1va1A4 LYS 535 HB2 -0.05 0.01 0.13 -0.04 1.87 1.92 1va1A4 LYS 535 HB3 -0.07 -0.02 0.20 -0.04 1.79 1.86 1va1A4 LYS 535 HG2 0.02 0.04 -0.04 -0.04 1.46 1.44 1va1A4 LYS 535 HG3 -0.00 -0.03 -0.20 -0.04 1.46 1.19 1va1A4 LYS 535 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1va1A4 LYS 535 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1va1A4 LYS 535 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1va1A4 LYS 535 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1va1A4 GLN 536 H 0.01 0.14 -0.43 -0.55 8.47 7.64 1va1A4 GLN 536 HA -0.09 0.17 0.77 -0.75 4.36 4.46 1va1A4 GLN 536 HB2 0.01 -0.03 0.06 -0.04 2.15 2.16 1va1A4 GLN 536 HB3 0.03 0.03 -0.09 -0.04 2.02 1.95 1va1A4 GLN 536 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.35 1va1A4 GLN 536 HG3 -0.02 0.04 0.00 -0.04 2.39 2.36 1va1A4 GLN 536 HE21 -0.07 0.07 -0.06 -0.04 6.97 6.87 1va1A4 GLN 536 HE22 -0.05 -0.01 -0.11 -0.04 7.69 7.47 1va1A4 HIS 537 H -0.04 0.67 0.29 -0.55 8.41 8.78 1va1A4 HIS 537 HA 0.06 0.13 0.66 -0.75 4.63 4.73 1va1A4 HIS 537 HB2 0.13 -0.15 -0.09 -0.04 3.26 3.10 1va1A4 HIS 537 HB3 0.07 0.00 -0.12 -0.04 3.20 3.11 1va1A4 HIS 537 HD2 0.02 -0.19 -0.63 -0.04 6.97 6.12 1va1A4 HIS 537 HE1 0.01 0.04 -0.12 -0.04 7.75 7.64 1va1A4 ILE 538 H 0.17 0.29 0.14 -0.55 8.25 8.29 1va1A4 ILE 538 HA 0.16 0.16 0.82 -0.75 4.18 4.56 1va1A4 ILE 538 HB 0.13 -0.01 -0.06 -0.04 1.89 1.92 1va1A4 ILE 538 HG12 0.07 0.10 -0.10 -0.04 1.49 1.52 1va1A4 ILE 538 HG13 0.10 -0.09 -0.54 -0.04 1.21 0.64 1va1A4 ILE 538 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.87 1va1A4 ILE 538 HD13 0.06 0.00 -0.09 -0.04 0.88 0.81 1va1A4 CYS 539 H 0.16 0.11 0.01 -0.55 8.50 8.22 1va1A4 CYS 539 HA 0.15 0.04 0.35 -0.75 4.58 4.36 1va1A4 CYS 539 HB2 0.24 -0.09 0.11 -0.04 2.97 3.19 1va1A4 CYS 539 HB3 0.16 -0.06 -0.10 -0.04 2.97 2.93 1va1A4 HIS 540 H 0.12 0.16 0.12 -0.55 8.41 8.27 1va1A4 HIS 540 HA 0.03 0.23 0.87 -0.75 4.63 5.00 1va1A4 HIS 540 HB2 0.02 0.11 0.06 -0.04 3.26 3.42 1va1A4 HIS 540 HB3 0.00 -0.01 0.24 -0.04 3.20 3.39 1va1A4 HIS 540 HD2 0.03 0.03 -0.05 -0.04 6.97 6.94 1va1A4 HIS 540 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 1va1A4 ILE 541 H 0.00 0.13 -0.35 -0.55 8.25 7.49 1va1A4 ILE 541 HA 0.00 0.29 0.86 -0.75 4.18 4.58 1va1A4 ILE 541 HB -0.06 0.10 0.16 -0.04 1.89 2.04 1va1A4 ILE 541 HG12 -0.16 -0.02 -0.01 -0.04 1.49 1.25 1va1A4 ILE 541 HG13 0.02 -0.19 -0.08 -0.04 1.21 0.92 1va1A4 ILE 541 HG23 -0.14 0.03 -0.11 -0.04 0.93 0.66 1va1A4 ILE 541 HD13 0.01 0.03 0.02 -0.04 0.88 0.90 1va1A4 GLN 542 H -0.08 0.15 -0.36 -0.55 8.47 7.63 1va1A4 GLN 542 HA -0.06 0.06 0.25 -0.75 4.36 3.85 1va1A4 GLN 542 HB2 -0.00 0.07 -0.31 -0.04 2.15 1.87 1va1A4 GLN 542 HB3 -0.01 0.02 0.22 -0.04 2.02 2.21 1va1A4 GLN 542 HG2 -0.02 0.02 0.03 -0.04 2.40 2.38 1va1A4 GLN 542 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.26 1va1A4 GLN 542 HE21 0.01 0.00 -0.11 -0.04 6.97 6.83 1va1A4 GLN 542 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1va1A4 GLY 543 H 0.00 -0.13 -0.55 -0.55 8.43 7.20 1va1A4 GLY 543 HA2 0.03 0.17 0.72 -0.51 4.01 4.42 1va1A4 GLY 543 HA3 0.07 0.02 0.24 -0.51 4.01 3.83 1va1A4 CYS 544 H 0.13 -0.01 0.02 -0.55 8.50 8.10 1va1A4 CYS 544 HA 0.12 0.16 0.41 -0.75 4.58 4.52 1va1A4 CYS 544 HB2 0.28 -0.05 0.10 -0.04 2.97 3.26 1va1A4 CYS 544 HB3 0.23 -0.17 0.17 -0.04 2.97 3.16 1va1A4 GLY 545 H 0.10 -0.03 0.18 -0.55 8.43 8.13 1va1A4 GLY 545 HA2 0.05 0.14 0.38 -0.51 4.01 4.07 1va1A4 GLY 545 HA3 0.03 0.13 0.43 -0.51 4.01 4.10 1va1A4 LYS 546 H 0.08 -0.11 0.20 -0.55 8.42 8.03 1va1A4 LYS 546 HA -0.01 0.21 0.64 -0.75 4.32 4.40 1va1A4 LYS 546 HB2 -0.10 0.00 0.22 -0.04 1.87 1.95 1va1A4 LYS 546 HB3 -0.02 0.00 0.14 -0.04 1.79 1.87 1va1A4 LYS 546 HG2 0.09 -0.15 -0.07 -0.04 1.46 1.28 1va1A4 LYS 546 HG3 -0.03 0.12 -0.08 -0.04 1.46 1.42 1va1A4 LYS 546 HD2 0.04 -0.12 0.08 -0.04 1.69 1.65 1va1A4 LYS 546 HD3 -0.34 0.01 -0.01 -0.04 1.68 1.30 1va1A4 LYS 546 HE2 -0.11 0.03 0.04 -0.04 2.99 2.91 1va1A4 LYS 546 HE3 -0.11 0.03 0.03 -0.04 2.99 2.89 1va1A4 VAL 547 H -0.12 0.17 0.20 -0.55 8.24 7.94 1va1A4 VAL 547 HA 0.02 0.23 0.92 -0.75 4.13 4.55 1va1A4 VAL 547 HB -0.10 -0.03 0.06 -0.04 2.12 2.01 1va1A4 VAL 547 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.83 1va1A4 VAL 547 HG23 -0.03 -0.00 -0.18 -0.04 0.95 0.70 1va1A4 TYR 548 H 0.10 0.34 0.21 -0.55 8.29 8.39 1va1A4 TYR 548 HA -0.04 0.12 0.76 -0.75 4.56 4.65 1va1A4 TYR 548 HB2 0.08 0.25 -0.06 -0.04 3.06 3.29 1va1A4 TYR 548 HB3 0.10 -0.17 -0.01 -0.04 2.98 2.87 1va1A4 TYR 548 HD2 -0.05 -0.13 -0.03 -0.04 7.15 6.90 1va1A4 TYR 548 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 1va1A4 GLY 549 H 0.13 0.16 0.16 -0.55 8.43 8.34 1va1A4 GLY 549 HA2 -0.23 0.25 0.94 -0.51 4.01 4.47 1va1A4 GLY 549 HA3 -0.09 0.07 0.38 -0.51 4.01 3.86 1va1A4 LYS 550 H 0.12 0.14 0.02 -0.55 8.42 8.14 1va1A4 LYS 550 HA 0.06 0.20 0.78 -0.75 4.32 4.61 1va1A4 LYS 550 HB2 -0.18 0.12 -0.18 -0.04 1.87 1.59 1va1A4 LYS 550 HB3 -0.11 -0.11 0.12 -0.04 1.79 1.64 1va1A4 LYS 550 HG2 0.27 -0.10 0.01 -0.04 1.46 1.59 1va1A4 LYS 550 HG3 0.08 0.00 0.16 -0.04 1.46 1.66 1va1A4 LYS 550 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1va1A4 LYS 550 HD3 0.10 0.03 0.03 -0.04 1.68 1.80 1va1A4 LYS 550 HE2 0.01 0.02 0.05 -0.04 2.99 3.04 1va1A4 LYS 550 HE3 0.00 0.04 0.15 -0.04 2.99 3.14 1va1A4 THR 551 H 0.20 0.29 0.13 -0.55 8.28 8.35 1va1A4 THR 551 HA 0.00 0.11 0.42 -0.75 4.39 4.16 1va1A4 THR 551 HB 0.04 0.04 0.04 -0.04 4.32 4.40 1va1A4 THR 551 HG23 -0.09 0.02 0.03 -0.04 1.22 1.14 1va1A4 SER 552 H 0.10 0.11 -0.14 -0.55 8.46 7.98 1va1A4 SER 552 HA 0.02 0.12 0.39 -0.75 4.49 4.26 1va1A4 SER 552 HB2 0.16 -0.03 0.05 -0.04 3.95 4.08 1va1A4 SER 552 HB3 0.02 0.07 0.01 -0.04 3.93 4.00 1va1A4 HIS 553 H 0.23 0.14 -0.46 -0.55 8.41 7.77 1va1A4 HIS 553 HA -0.09 0.11 0.48 -0.75 4.63 4.38 1va1A4 HIS 553 HB2 -0.22 0.14 0.14 -0.04 3.26 3.29 1va1A4 HIS 553 HB3 -0.48 0.02 0.03 -0.04 3.20 2.73 1va1A4 HIS 553 HD2 0.27 0.04 0.02 -0.04 6.97 7.26 1va1A4 HIS 553 HE1 0.04 0.03 -0.02 -0.04 7.75 7.76 1va1A4 LEU 554 H -0.06 0.27 -0.28 -0.55 8.37 7.76 1va1A4 LEU 554 HA -0.13 0.02 0.34 -0.75 4.35 3.83 1va1A4 LEU 554 HB2 -0.07 0.04 0.21 -0.04 1.64 1.78 1va1A4 LEU 554 HB3 -0.05 0.04 -0.01 -0.04 1.64 1.58 1va1A4 LEU 554 HG 0.02 -0.04 -0.02 -0.04 1.64 1.56 1va1A4 LEU 554 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.68 1va1A4 LEU 554 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.71 1va1A4 ARG 555 H -0.03 0.32 -0.28 -0.55 8.46 7.92 1va1A4 ARG 555 HA -0.01 0.04 0.38 -0.75 4.34 4.01 1va1A4 ARG 555 HB2 -0.02 0.09 0.15 -0.04 1.90 2.08 1va1A4 ARG 555 HB3 -0.02 0.05 -0.01 -0.04 1.80 1.77 1va1A4 ARG 555 HG2 -0.00 0.01 0.02 -0.04 1.67 1.65 1va1A4 ARG 555 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1va1A4 ARG 555 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1va1A4 ARG 555 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 1va1A4 ALA 556 H -0.04 0.25 -0.17 -0.55 8.40 7.89 1va1A4 ALA 556 HA 0.00 0.05 0.39 -0.75 4.34 4.03 1va1A4 ALA 556 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 1va1A4 HIS 557 H 0.06 0.35 -0.42 -0.55 8.41 7.86 1va1A4 HIS 557 HA 0.05 0.09 0.56 -0.75 4.63 4.56 1va1A4 HIS 557 HB2 0.01 -0.01 0.05 -0.04 3.26 3.28 1va1A4 HIS 557 HB3 -0.02 0.11 0.14 -0.04 3.20 3.38 1va1A4 HIS 557 HD2 0.15 -0.02 -0.09 -0.04 6.97 6.97 1va1A4 HIS 557 HE1 0.15 0.02 -0.00 -0.04 7.75 7.88 1va1A4 LEU 558 H 0.04 0.58 -0.02 -0.55 8.37 8.43 1va1A4 LEU 558 HA -0.04 -0.03 0.41 -0.75 4.35 3.94 1va1A4 LEU 558 HB2 -0.00 0.11 0.22 -0.04 1.64 1.92 1va1A4 LEU 558 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 1va1A4 LEU 558 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 1va1A4 LEU 558 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 1va1A4 LEU 558 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 1va1A4 ARG 559 H 0.09 0.42 -0.28 -0.55 8.46 8.13 1va1A4 ARG 559 HA 0.08 0.00 0.36 -0.75 4.34 4.03 1va1A4 ARG 559 HB2 0.12 -0.03 0.07 -0.04 1.90 2.02 1va1A4 ARG 559 HB3 0.08 0.01 0.10 -0.04 1.80 1.95 1va1A4 ARG 559 HG2 0.24 0.09 0.02 -0.04 1.67 1.97 1va1A4 ARG 559 HG3 0.32 -0.03 -0.18 -0.04 1.67 1.74 1va1A4 ARG 559 HD2 0.06 -0.11 0.12 -0.04 3.22 3.25 1va1A4 ARG 559 HD3 0.05 0.00 0.10 -0.04 3.22 3.33 1va1A4 TRP 560 H 0.32 0.21 -0.52 -0.55 7.97 7.44 1va1A4 TRP 560 HA -0.01 0.09 0.41 -0.75 4.62 4.35 1va1A4 TRP 560 HB2 0.06 0.02 0.18 -0.04 3.23 3.46 1va1A4 TRP 560 HB3 -0.09 -0.03 0.03 -0.04 3.23 3.10 1va1A4 TRP 560 HD1 -0.01 -0.05 -0.03 -0.04 7.22 7.09 1va1A4 TRP 560 HE1 0.00 -0.04 -0.00 -0.04 10.20 10.12 1va1A4 TRP 560 HE3 0.01 0.01 -0.10 -0.04 7.59 7.47 1va1A4 TRP 560 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.38 1va1A4 TRP 560 HZ3 0.01 -0.02 -0.02 -0.04 7.13 7.06 1va1A4 TRP 560 HH2 0.01 -0.03 0.00 -0.04 7.19 7.13 1va1A4 HIS 561 H 0.16 0.25 -0.11 -0.55 8.41 8.16 1va1A4 HIS 561 HA -0.03 -0.00 0.33 -0.75 4.63 4.18 1va1A4 HIS 561 HB2 -0.07 0.14 0.15 -0.04 3.26 3.44 1va1A4 HIS 561 HB3 -0.04 -0.06 -0.00 -0.04 3.20 3.06 1va1A4 HIS 561 HD2 -0.66 0.13 -0.05 -0.04 6.97 6.35 1va1A4 HIS 561 HE1 0.09 -0.10 0.01 -0.04 7.75 7.71 1va1A4 THR 562 H 0.08 0.28 -0.47 -0.55 8.28 7.62 1va1A4 THR 562 HA 0.01 -0.09 0.52 -0.75 4.39 4.07 1va1A4 THR 562 HB 0.01 -0.05 -0.03 -0.04 4.32 4.20 1va1A4 THR 562 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 1va1A4 GLY 563 H -0.03 0.02 0.18 -0.55 8.43 8.06 1va1A4 GLY 563 HA2 -0.05 -0.06 0.34 -0.51 4.01 3.73 1va1A4 GLY 563 HA3 -0.07 0.14 0.54 -0.51 4.01 4.10 1va1A4 GLU 564 H -0.06 0.02 0.10 -0.55 8.60 8.11 1va1A4 GLU 564 HA -0.16 0.19 0.41 -0.75 4.29 3.97 1va1A4 GLU 564 HB2 -0.05 -0.00 0.17 -0.04 2.09 2.17 1va1A4 GLU 564 HB3 -0.05 -0.03 -0.01 -0.04 1.99 1.85 1va1A4 GLU 564 HG2 -0.12 0.08 0.05 -0.04 2.34 2.31 1va1A4 GLU 564 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.30 1va1A4 ARG 565 H -0.06 0.06 -0.11 -0.55 8.46 7.81 1va1A4 ARG 565 HA -0.06 0.30 0.70 -0.75 4.34 4.53 1va1A4 ARG 565 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.83 1va1A4 ARG 565 HB3 -0.03 0.02 0.04 -0.04 1.80 1.79 1va1A4 ARG 565 HG2 -0.05 0.17 -0.20 -0.04 1.67 1.55 1va1A4 ARG 565 HG3 -0.04 -0.05 -0.20 -0.04 1.67 1.34 1va1A4 ARG 565 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 1va1A4 ARG 565 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15