============================================================================= 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 -1.187 -3.436 -4.199 -99.200 -91.000 HIS 12 0.900 -4.143 -3.379 5.099 -99.200 -91.000 TYR 20 0.840 2.283 3.957 -3.287 -99.200 -91.000 HIS 25 0.900 5.452 1.838 -6.936 -99.200 -91.000 HIS 29 0.900 3.557 5.236 2.822 -99.200 -91.000 TRP 32 1.040 9.359 9.858 3.206 -99.200 -91.000 TRP6 32 1.020 9.357 9.984 0.850 -99.200 -91.000 HIS 33 0.900 3.885 6.044 7.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A22 MET 1 HA 0.01 -0.03 0.18 -0.75 4.52 3.92 1va1A22 MET 1 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 1va1A22 MET 1 HB3 0.00 -0.13 0.09 -0.04 2.03 1.96 1va1A22 MET 1 HG2 0.00 0.00 -0.12 -0.04 2.63 2.47 1va1A22 MET 1 HG3 0.00 0.00 -0.00 -0.04 2.56 2.53 1va1A22 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1va1A22 ASP 530 H 0.00 0.08 0.08 -0.55 8.40 8.02 1va1A22 ASP 530 HA 0.00 0.04 0.50 -0.75 4.63 4.42 1va1A22 ASP 530 HB2 0.00 -0.00 0.19 -0.04 2.71 2.86 1va1A22 ASP 530 HB3 0.00 -0.03 0.00 -0.04 2.70 2.63 1va1A22 PRO 531 HA 0.00 0.01 0.47 -0.51 4.44 4.42 1va1A22 PRO 531 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 1va1A22 PRO 531 HB3 0.00 -0.02 0.09 -0.04 2.02 2.06 1va1A22 PRO 531 HG2 0.00 0.08 0.06 -0.04 2.03 2.14 1va1A22 PRO 531 HG3 0.00 0.00 0.07 -0.04 2.03 2.06 1va1A22 PRO 531 HD2 0.00 0.06 0.17 -0.04 3.68 3.87 1va1A22 PRO 531 HD3 0.00 0.06 0.17 -0.04 3.65 3.84 1va1A22 GLY 532 H 0.00 0.18 0.21 -0.55 8.43 8.27 1va1A22 GLY 532 HA2 0.01 0.07 0.39 -0.51 4.01 3.97 1va1A22 GLY 532 HA3 0.01 0.10 0.32 -0.51 4.01 3.92 1va1A22 LYS 533 H 0.01 0.27 0.18 -0.55 8.42 8.32 1va1A22 LYS 533 HA 0.00 0.14 0.74 -0.75 4.32 4.44 1va1A22 LYS 533 HB2 0.01 -0.03 -0.08 -0.04 1.87 1.73 1va1A22 LYS 533 HB3 0.01 0.05 -0.07 -0.04 1.79 1.73 1va1A22 LYS 533 HG2 0.00 -0.01 0.01 -0.04 1.46 1.41 1va1A22 LYS 533 HG3 0.00 0.06 0.16 -0.04 1.46 1.64 1va1A22 LYS 533 HD2 0.00 0.06 -0.46 -0.04 1.69 1.25 1va1A22 LYS 533 HD3 0.00 -0.03 -0.14 -0.04 1.68 1.48 1va1A22 LYS 533 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1va1A22 LYS 533 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 1va1A22 LYS 534 H -0.00 0.16 0.14 -0.55 8.42 8.17 1va1A22 LYS 534 HA 0.01 0.16 0.88 -0.75 4.32 4.62 1va1A22 LYS 534 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1va1A22 LYS 534 HB3 -0.02 -0.00 -0.05 -0.04 1.79 1.67 1va1A22 LYS 534 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 1va1A22 LYS 534 HG3 -0.00 0.03 0.06 -0.04 1.46 1.50 1va1A22 LYS 534 HD2 -0.00 -0.02 -0.14 -0.04 1.69 1.49 1va1A22 LYS 534 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1va1A22 LYS 534 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1va1A22 LYS 534 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1va1A22 LYS 535 H 0.03 0.18 0.14 -0.55 8.42 8.22 1va1A22 LYS 535 HA 0.03 0.10 0.74 -0.75 4.32 4.44 1va1A22 LYS 535 HB2 0.10 -0.03 0.16 -0.04 1.87 2.07 1va1A22 LYS 535 HB3 0.09 0.07 0.01 -0.04 1.79 1.92 1va1A22 LYS 535 HG2 0.04 -0.03 -0.15 -0.04 1.46 1.28 1va1A22 LYS 535 HG3 0.05 0.01 0.02 -0.04 1.46 1.50 1va1A22 LYS 535 HD2 0.05 0.00 -0.01 -0.04 1.69 1.70 1va1A22 LYS 535 HD3 0.04 0.02 -0.02 -0.04 1.68 1.67 1va1A22 LYS 535 HE2 0.02 -0.00 -0.09 -0.04 2.99 2.88 1va1A22 LYS 535 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1va1A22 GLN 536 H 0.01 0.16 0.17 -0.55 8.47 8.27 1va1A22 GLN 536 HA -0.12 0.08 0.49 -0.75 4.36 4.06 1va1A22 GLN 536 HB2 -0.01 0.00 0.06 -0.04 2.15 2.16 1va1A22 GLN 536 HB3 -0.04 -0.02 0.01 -0.04 2.02 1.94 1va1A22 GLN 536 HG2 -0.06 -0.00 -0.03 -0.04 2.40 2.27 1va1A22 GLN 536 HG3 -0.02 0.05 0.08 -0.04 2.39 2.46 1va1A22 GLN 536 HE21 -0.06 -0.01 -0.03 -0.04 6.97 6.82 1va1A22 GLN 536 HE22 -0.05 -0.00 -0.03 -0.04 7.69 7.57 1va1A22 HIS 537 H -0.12 0.52 0.29 -0.55 8.41 8.55 1va1A22 HIS 537 HA 0.08 0.12 0.62 -0.75 4.63 4.70 1va1A22 HIS 537 HB2 0.15 -0.12 -0.03 -0.04 3.26 3.22 1va1A22 HIS 537 HB3 0.13 -0.04 -0.13 -0.04 3.20 3.12 1va1A22 HIS 537 HD2 0.05 -0.27 -1.00 -0.04 6.97 5.70 1va1A22 HIS 537 HE1 0.03 0.02 0.01 -0.04 7.75 7.78 1va1A22 ILE 538 H 0.11 0.30 0.15 -0.55 8.25 8.26 1va1A22 ILE 538 HA 0.07 0.21 0.85 -0.75 4.18 4.55 1va1A22 ILE 538 HB -0.06 0.00 -0.07 -0.04 1.89 1.72 1va1A22 ILE 538 HG12 -0.02 0.09 -0.11 -0.04 1.49 1.41 1va1A22 ILE 538 HG13 0.02 -0.19 -0.60 -0.04 1.21 0.40 1va1A22 ILE 538 HG23 -0.02 0.09 -0.08 -0.04 0.93 0.88 1va1A22 ILE 538 HD13 -0.03 0.03 -0.07 -0.04 0.88 0.77 1va1A22 CYS 539 H 0.07 0.20 -0.01 -0.55 8.50 8.22 1va1A22 CYS 539 HA 0.20 -0.03 0.39 -0.75 4.58 4.39 1va1A22 CYS 539 HB2 0.19 -0.07 0.03 -0.04 2.97 3.08 1va1A22 CYS 539 HB3 0.14 0.22 0.06 -0.04 2.97 3.34 1va1A22 HIS 540 H 0.22 0.14 0.28 -0.55 8.41 8.50 1va1A22 HIS 540 HA 0.03 0.09 0.34 -0.75 4.63 4.34 1va1A22 HIS 540 HB2 0.02 -0.07 0.16 -0.04 3.26 3.34 1va1A22 HIS 540 HB3 0.01 0.00 -0.02 -0.04 3.20 3.15 1va1A22 HIS 540 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 1va1A22 HIS 540 HE1 0.03 -0.01 0.02 -0.04 7.75 7.74 1va1A22 ILE 541 H 0.10 -0.09 -0.30 -0.55 8.25 7.40 1va1A22 ILE 541 HA 0.02 0.10 0.39 -0.75 4.18 3.93 1va1A22 ILE 541 HB -0.09 -0.07 -0.02 -0.04 1.89 1.66 1va1A22 ILE 541 HG12 -0.06 0.09 -0.01 -0.04 1.49 1.46 1va1A22 ILE 541 HG13 0.01 -0.08 0.01 -0.04 1.21 1.12 1va1A22 ILE 541 HG23 -0.10 -0.00 -0.01 -0.04 0.93 0.78 1va1A22 ILE 541 HD13 -0.17 0.01 -0.03 -0.04 0.88 0.65 1va1A22 GLN 542 H -0.01 0.09 0.10 -0.55 8.47 8.10 1va1A22 GLN 542 HA 0.01 0.29 0.64 -0.75 4.36 4.55 1va1A22 GLN 542 HB2 0.01 0.03 0.20 -0.04 2.15 2.35 1va1A22 GLN 542 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1va1A22 GLN 542 HG2 -0.00 -0.08 0.09 -0.04 2.40 2.36 1va1A22 GLN 542 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 1va1A22 GLN 542 HE21 0.01 0.02 0.05 -0.04 6.97 7.00 1va1A22 GLN 542 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 1va1A22 GLY 543 H 0.02 0.11 -0.75 -0.55 8.43 7.26 1va1A22 GLY 543 HA2 0.06 0.18 0.80 -0.51 4.01 4.53 1va1A22 GLY 543 HA3 0.09 -0.06 0.26 -0.51 4.01 3.79 1va1A22 CYS 544 H 0.18 0.01 0.04 -0.55 8.50 8.19 1va1A22 CYS 544 HA 0.05 0.27 0.85 -0.75 4.58 5.00 1va1A22 CYS 544 HB2 0.01 -0.11 0.17 -0.04 2.97 3.00 1va1A22 CYS 544 HB3 0.16 0.06 -0.01 -0.04 2.97 3.13 1va1A22 GLY 545 H -0.02 0.09 0.09 -0.55 8.43 8.04 1va1A22 GLY 545 HA2 -0.00 0.22 0.65 -0.51 4.01 4.37 1va1A22 GLY 545 HA3 -0.02 0.06 0.34 -0.51 4.01 3.88 1va1A22 LYS 546 H -0.07 -0.00 0.07 -0.55 8.42 7.86 1va1A22 LYS 546 HA -0.14 0.18 0.62 -0.75 4.32 4.22 1va1A22 LYS 546 HB2 -0.33 -0.01 0.22 -0.04 1.87 1.71 1va1A22 LYS 546 HB3 -0.20 -0.02 0.12 -0.04 1.79 1.65 1va1A22 LYS 546 HG2 -0.17 -0.10 -0.09 -0.04 1.46 1.05 1va1A22 LYS 546 HG3 -0.49 0.11 -0.09 -0.04 1.46 0.95 1va1A22 LYS 546 HD2 -0.29 -0.06 0.03 -0.04 1.69 1.33 1va1A22 LYS 546 HD3 -0.85 -0.01 -0.04 -0.04 1.68 0.73 1va1A22 LYS 546 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 1va1A22 LYS 546 HE3 -0.26 0.02 0.03 -0.04 2.99 2.74 1va1A22 VAL 547 H -0.34 0.17 0.21 -0.55 8.24 7.72 1va1A22 VAL 547 HA -0.09 0.28 0.85 -0.75 4.13 4.42 1va1A22 VAL 547 HB -0.16 -0.04 -0.01 -0.04 2.12 1.87 1va1A22 VAL 547 HG13 -0.07 -0.01 -0.04 -0.04 0.97 0.81 1va1A22 VAL 547 HG23 -0.09 0.03 -0.22 -0.04 0.95 0.63 1va1A22 TYR 548 H 0.01 0.32 0.23 -0.55 8.29 8.30 1va1A22 TYR 548 HA -0.09 0.07 0.64 -0.75 4.56 4.44 1va1A22 TYR 548 HB2 0.11 0.16 -0.11 -0.04 3.06 3.19 1va1A22 TYR 548 HB3 0.07 -0.08 0.00 -0.04 2.98 2.93 1va1A22 TYR 548 HD2 -0.04 -0.07 -0.05 -0.04 7.15 6.95 1va1A22 TYR 548 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.80 1va1A22 GLY 549 H -0.02 0.09 0.21 -0.55 8.43 8.16 1va1A22 GLY 549 HA2 -0.41 0.22 0.96 -0.51 4.01 4.28 1va1A22 GLY 549 HA3 -0.15 0.06 0.33 -0.51 4.01 3.74 1va1A22 LYS 550 H -0.06 0.00 0.18 -0.55 8.42 7.99 1va1A22 LYS 550 HA 0.22 0.30 1.01 -0.75 4.32 5.09 1va1A22 LYS 550 HB2 0.03 0.09 0.01 -0.04 1.87 1.96 1va1A22 LYS 550 HB3 0.20 -0.08 0.10 -0.04 1.79 1.96 1va1A22 LYS 550 HG2 0.12 0.10 0.04 -0.04 1.46 1.68 1va1A22 LYS 550 HG3 0.12 -0.30 0.07 -0.04 1.46 1.31 1va1A22 LYS 550 HD2 0.12 -0.04 0.20 -0.04 1.69 1.94 1va1A22 LYS 550 HD3 0.08 0.09 0.05 -0.04 1.68 1.85 1va1A22 LYS 550 HE2 0.06 0.05 0.03 -0.04 2.99 3.09 1va1A22 LYS 550 HE3 0.06 -0.04 0.05 -0.04 2.99 3.02 1va1A22 THR 551 H 0.11 0.29 0.16 -0.55 8.28 8.30 1va1A22 THR 551 HA -0.02 0.12 0.41 -0.75 4.39 4.14 1va1A22 THR 551 HB -0.04 0.05 0.05 -0.04 4.32 4.33 1va1A22 THR 551 HG23 -0.22 0.04 0.03 -0.04 1.22 1.03 1va1A22 SER 552 H 0.10 0.09 -0.23 -0.55 8.46 7.87 1va1A22 SER 552 HA 0.02 0.11 0.36 -0.75 4.49 4.23 1va1A22 SER 552 HB2 0.07 0.02 0.09 -0.04 3.95 4.09 1va1A22 SER 552 HB3 0.12 0.02 -0.03 -0.04 3.93 4.00 1va1A22 HIS 553 H 0.21 0.28 -0.52 -0.55 8.41 7.83 1va1A22 HIS 553 HA -0.14 0.11 0.52 -0.75 4.63 4.36 1va1A22 HIS 553 HB2 -0.46 0.17 0.14 -0.04 3.26 3.08 1va1A22 HIS 553 HB3 -1.13 0.03 0.05 -0.04 3.20 2.11 1va1A22 HIS 553 HD2 0.21 0.05 0.05 -0.04 6.97 7.24 1va1A22 HIS 553 HE1 0.04 0.03 0.00 -0.04 7.75 7.78 1va1A22 LEU 554 H -0.03 0.30 -0.22 -0.55 8.37 7.87 1va1A22 LEU 554 HA 0.06 0.03 0.35 -0.75 4.35 4.04 1va1A22 LEU 554 HB2 0.01 0.13 0.22 -0.04 1.64 1.96 1va1A22 LEU 554 HB3 0.04 0.02 -0.05 -0.04 1.64 1.61 1va1A22 LEU 554 HG 0.19 -0.04 -0.03 -0.04 1.64 1.72 1va1A22 LEU 554 HD13 0.12 -0.00 -0.14 -0.04 0.93 0.88 1va1A22 LEU 554 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 1va1A22 ARG 555 H -0.00 0.30 -0.36 -0.55 8.46 7.84 1va1A22 ARG 555 HA 0.02 0.07 0.41 -0.75 4.34 4.09 1va1A22 ARG 555 HB2 -0.01 0.01 0.06 -0.04 1.90 1.93 1va1A22 ARG 555 HB3 -0.01 0.02 0.11 -0.04 1.80 1.88 1va1A22 ARG 555 HG2 -0.04 0.23 0.15 -0.04 1.67 1.97 1va1A22 ARG 555 HG3 -0.03 0.00 -0.30 -0.04 1.67 1.31 1va1A22 ARG 555 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.16 1va1A22 ARG 555 HD3 -0.04 -0.00 0.03 -0.04 3.22 3.17 1va1A22 ALA 556 H -0.01 0.25 -0.16 -0.55 8.40 7.93 1va1A22 ALA 556 HA -0.00 0.06 0.40 -0.75 4.34 4.05 1va1A22 ALA 556 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1va1A22 HIS 557 H 0.17 0.35 -0.35 -0.55 8.41 8.04 1va1A22 HIS 557 HA 0.35 0.08 0.51 -0.75 4.63 4.82 1va1A22 HIS 557 HB2 0.24 -0.00 0.04 -0.04 3.26 3.49 1va1A22 HIS 557 HB3 0.13 0.06 0.11 -0.04 3.20 3.46 1va1A22 HIS 557 HD2 0.25 -0.01 -0.10 -0.04 6.97 7.06 1va1A22 HIS 557 HE1 -0.07 -0.00 -0.05 -0.04 7.75 7.59 1va1A22 LEU 558 H 0.10 0.68 -0.03 -0.55 8.37 8.58 1va1A22 LEU 558 HA -0.01 -0.00 0.41 -0.75 4.35 3.99 1va1A22 LEU 558 HB2 0.04 0.19 0.23 -0.04 1.64 2.06 1va1A22 LEU 558 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 1va1A22 LEU 558 HG 0.01 0.00 0.03 -0.04 1.64 1.64 1va1A22 LEU 558 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1va1A22 LEU 558 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.82 1va1A22 ARG 559 H 0.04 0.56 -0.14 -0.55 8.46 8.37 1va1A22 ARG 559 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1va1A22 ARG 559 HB2 -0.08 -0.03 0.04 -0.04 1.90 1.79 1va1A22 ARG 559 HB3 -0.03 -0.01 0.10 -0.04 1.80 1.82 1va1A22 ARG 559 HG2 0.01 0.08 0.17 -0.04 1.67 1.89 1va1A22 ARG 559 HG3 -0.11 0.07 -0.05 -0.04 1.67 1.55 1va1A22 ARG 559 HD2 -0.15 -0.04 -0.01 -0.04 3.22 2.98 1va1A22 ARG 559 HD3 -0.08 -0.06 -0.03 -0.04 3.22 3.01 1va1A22 TRP 560 H 0.20 0.21 -0.64 -0.55 7.97 7.20 1va1A22 TRP 560 HA -0.03 0.04 0.43 -0.75 4.62 4.31 1va1A22 TRP 560 HB2 -0.00 0.11 0.19 -0.04 3.23 3.48 1va1A22 TRP 560 HB3 -0.12 -0.01 -0.02 -0.04 3.23 3.03 1va1A22 TRP 560 HD1 -0.03 0.02 0.09 -0.04 7.22 7.26 1va1A22 TRP 560 HE1 -0.00 -0.02 0.01 -0.04 10.20 10.15 1va1A22 TRP 560 HE3 0.07 0.09 -0.03 -0.04 7.59 7.68 1va1A22 TRP 560 HZ2 0.01 -0.02 0.00 -0.04 7.44 7.39 1va1A22 TRP 560 HZ3 0.05 -0.05 -0.03 -0.04 7.13 7.06 1va1A22 TRP 560 HH2 0.02 -0.03 -0.01 -0.04 7.19 7.14 1va1A22 HIS 561 H 0.12 0.34 -0.27 -0.55 8.41 8.05 1va1A22 HIS 561 HA 0.07 -0.01 0.42 -0.75 4.63 4.36 1va1A22 HIS 561 HB2 -0.07 0.18 0.12 -0.04 3.26 3.46 1va1A22 HIS 561 HB3 -0.01 0.03 -0.19 -0.04 3.20 2.99 1va1A22 HIS 561 HD2 -0.69 0.02 -0.12 -0.04 6.97 6.13 1va1A22 HIS 561 HE1 0.07 -0.06 -0.07 -0.04 7.75 7.65 1va1A22 THR 562 H 0.11 0.27 -0.36 -0.55 8.28 7.75 1va1A22 THR 562 HA 0.04 -0.00 0.34 -0.75 4.39 4.02 1va1A22 THR 562 HB 0.04 -0.08 0.11 -0.04 4.32 4.35 1va1A22 THR 562 HG23 0.02 0.04 0.02 -0.04 1.22 1.26 1va1A22 GLY 563 H 0.07 0.21 0.36 -0.55 8.43 8.53 1va1A22 GLY 563 HA2 0.02 0.15 0.75 -0.51 4.01 4.42 1va1A22 GLY 563 HA3 0.03 -0.14 0.44 -0.51 4.01 3.83 1va1A22 GLU 564 H 0.04 0.01 0.14 -0.55 8.60 8.24 1va1A22 GLU 564 HA 0.02 -0.02 0.35 -0.75 4.29 3.89 1va1A22 GLU 564 HB2 0.01 0.29 -0.37 -0.04 2.09 1.98 1va1A22 GLU 564 HB3 -0.04 -0.18 0.08 -0.04 1.99 1.80 1va1A22 GLU 564 HG2 0.10 0.00 0.02 -0.04 2.34 2.42 1va1A22 GLU 564 HG3 0.26 0.04 -0.05 -0.04 2.34 2.55 1va1A22 ARG 565 H -0.01 0.08 0.04 -0.55 8.46 8.02 1va1A22 ARG 565 HA -0.01 0.21 0.44 -0.75 4.34 4.22 1va1A22 ARG 565 HB2 -0.00 0.01 0.03 -0.04 1.90 1.89 1va1A22 ARG 565 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.81 1va1A22 ARG 565 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 1va1A22 ARG 565 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1va1A22 ARG 565 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 1va1A22 ARG 565 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.15