============================================================================= 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 -0.104 -5.764 -0.122 -99.200 -91.000 HIS 12 0.900 -3.025 -3.216 6.702 -99.200 -91.000 TYR 20 0.840 -0.043 0.274 -1.783 -99.200 -91.000 HIS 25 0.900 4.095 0.770 -6.448 -99.200 -91.000 HIS 29 0.900 2.882 4.393 1.156 -99.200 -91.000 TRP 32 1.040 8.295 8.900 0.405 -99.200 -91.000 TRP6 32 1.020 7.474 8.526 -1.776 -99.200 -91.000 HIS 33 0.900 2.940 6.161 5.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A29 MET 1 HA 0.00 -0.02 0.23 -0.75 4.52 3.98 1va1A29 MET 1 HB2 0.00 -0.06 0.12 -0.04 2.15 2.17 1va1A29 MET 1 HB3 0.00 0.01 -0.02 -0.04 2.03 1.98 1va1A29 MET 1 HG2 0.00 0.01 0.07 -0.04 2.63 2.67 1va1A29 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 1va1A29 MET 1 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09 1va1A29 ASP 530 H 0.00 0.08 0.09 -0.55 8.40 8.02 1va1A29 ASP 530 HA 0.00 0.11 0.59 -0.75 4.63 4.57 1va1A29 ASP 530 HB2 0.00 -0.03 0.15 -0.04 2.71 2.79 1va1A29 ASP 530 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.63 1va1A29 PRO 531 HA -0.00 0.03 0.35 -0.51 4.44 4.31 1va1A29 PRO 531 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1va1A29 PRO 531 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1va1A29 PRO 531 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1va1A29 PRO 531 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1va1A29 PRO 531 HD2 0.00 0.19 0.16 -0.04 3.68 3.99 1va1A29 PRO 531 HD3 0.00 0.05 0.20 -0.04 3.65 3.86 1va1A29 GLY 532 H 0.00 0.19 -0.20 -0.55 8.43 7.87 1va1A29 GLY 532 HA2 0.00 0.18 0.87 -0.51 4.01 4.55 1va1A29 GLY 532 HA3 0.00 -0.04 0.18 -0.51 4.01 3.64 1va1A29 LYS 533 H 0.01 0.18 0.07 -0.55 8.42 8.12 1va1A29 LYS 533 HA 0.01 0.20 0.87 -0.75 4.32 4.64 1va1A29 LYS 533 HB2 0.01 -0.06 -0.04 -0.04 1.87 1.74 1va1A29 LYS 533 HB3 0.01 0.01 -0.17 -0.04 1.79 1.60 1va1A29 LYS 533 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 1va1A29 LYS 533 HG3 0.00 0.32 -0.39 -0.04 1.46 1.36 1va1A29 LYS 533 HD2 0.00 -0.12 -0.11 -0.04 1.69 1.43 1va1A29 LYS 533 HD3 0.00 -0.08 -0.05 -0.04 1.68 1.51 1va1A29 LYS 533 HE2 -0.00 0.13 0.02 -0.04 2.99 3.09 1va1A29 LYS 533 HE3 0.00 -0.11 -0.33 -0.04 2.99 2.51 1va1A29 LYS 534 H 0.01 0.21 0.10 -0.55 8.42 8.18 1va1A29 LYS 534 HA 0.01 0.09 0.82 -0.75 4.32 4.49 1va1A29 LYS 534 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 1va1A29 LYS 534 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 1va1A29 LYS 534 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1va1A29 LYS 534 HG3 0.01 0.00 -0.18 -0.04 1.46 1.25 1va1A29 LYS 534 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1va1A29 LYS 534 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 1va1A29 LYS 534 HE2 0.00 0.00 -0.08 -0.04 2.99 2.88 1va1A29 LYS 534 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1va1A29 LYS 535 H 0.02 0.12 0.10 -0.55 8.42 8.11 1va1A29 LYS 535 HA 0.05 -0.03 0.40 -0.75 4.32 3.99 1va1A29 LYS 535 HB2 0.03 -0.05 -0.09 -0.04 1.87 1.72 1va1A29 LYS 535 HB3 0.01 0.21 0.12 -0.04 1.79 2.09 1va1A29 LYS 535 HG2 0.08 0.03 -0.24 -0.04 1.46 1.29 1va1A29 LYS 535 HG3 0.07 -0.01 -0.01 -0.04 1.46 1.46 1va1A29 LYS 535 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.65 1va1A29 LYS 535 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 1va1A29 LYS 535 HE2 -0.05 -0.02 -0.16 -0.04 2.99 2.72 1va1A29 LYS 535 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1va1A29 GLN 536 H 0.08 0.11 0.09 -0.55 8.47 8.20 1va1A29 GLN 536 HA 0.07 0.22 0.86 -0.75 4.36 4.76 1va1A29 GLN 536 HB2 0.06 -0.02 -0.01 -0.04 2.15 2.13 1va1A29 GLN 536 HB3 0.07 0.02 -0.10 -0.04 2.02 1.97 1va1A29 GLN 536 HG2 0.03 0.02 -0.16 -0.04 2.40 2.24 1va1A29 GLN 536 HG3 0.03 -0.01 -0.57 -0.04 2.39 1.81 1va1A29 GLN 536 HE21 0.01 0.02 -0.10 -0.04 6.97 6.85 1va1A29 GLN 536 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 1va1A29 HIS 537 H 0.24 0.35 0.20 -0.55 8.41 8.64 1va1A29 HIS 537 HA 0.15 0.10 0.73 -0.75 4.63 4.86 1va1A29 HIS 537 HB2 0.27 0.24 0.20 -0.04 3.26 3.93 1va1A29 HIS 537 HB3 0.37 -0.06 -0.04 -0.04 3.20 3.42 1va1A29 HIS 537 HD2 0.08 0.09 -0.23 -0.04 6.97 6.86 1va1A29 HIS 537 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 1va1A29 ILE 538 H 0.21 0.22 0.19 -0.55 8.25 8.32 1va1A29 ILE 538 HA 0.05 0.23 0.90 -0.75 4.18 4.61 1va1A29 ILE 538 HB 0.17 -0.01 -0.07 -0.04 1.89 1.94 1va1A29 ILE 538 HG12 0.03 0.09 -0.14 -0.04 1.49 1.43 1va1A29 ILE 538 HG13 0.11 -0.14 -0.70 -0.04 1.21 0.43 1va1A29 ILE 538 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 1va1A29 ILE 538 HD13 0.07 0.00 -0.08 -0.04 0.88 0.83 1va1A29 CYS 539 H 0.09 0.20 0.03 -0.55 8.50 8.27 1va1A29 CYS 539 HA 0.16 0.02 0.47 -0.75 4.58 4.47 1va1A29 CYS 539 HB2 0.21 -0.08 0.12 -0.04 2.97 3.18 1va1A29 CYS 539 HB3 0.14 0.12 0.11 -0.04 2.97 3.29 1va1A29 HIS 540 H 0.06 0.21 0.28 -0.55 8.41 8.41 1va1A29 HIS 540 HA -0.00 0.08 0.29 -0.75 4.63 4.25 1va1A29 HIS 540 HB2 -0.03 -0.05 0.10 -0.04 3.26 3.25 1va1A29 HIS 540 HB3 -0.02 0.01 0.03 -0.04 3.20 3.18 1va1A29 HIS 540 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 1va1A29 HIS 540 HE1 0.01 -0.04 0.06 -0.04 7.75 7.73 1va1A29 ILE 541 H -0.00 -0.05 -0.34 -0.55 8.25 7.31 1va1A29 ILE 541 HA -0.02 0.03 0.39 -0.75 4.18 3.82 1va1A29 ILE 541 HB -0.28 -0.08 0.02 -0.04 1.89 1.50 1va1A29 ILE 541 HG12 -0.16 0.08 0.00 -0.04 1.49 1.37 1va1A29 ILE 541 HG13 -0.11 -0.11 0.02 -0.04 1.21 0.97 1va1A29 ILE 541 HG23 -0.11 0.02 -0.13 -0.04 0.93 0.68 1va1A29 ILE 541 HD13 -0.53 0.00 0.00 -0.04 0.88 0.31 1va1A29 GLN 542 H -0.00 0.11 0.19 -0.55 8.47 8.21 1va1A29 GLN 542 HA 0.01 0.09 0.40 -0.75 4.36 4.10 1va1A29 GLN 542 HB2 0.00 -0.03 0.23 -0.04 2.15 2.31 1va1A29 GLN 542 HB3 0.01 -0.00 0.20 -0.04 2.02 2.19 1va1A29 GLN 542 HG2 0.00 0.05 0.06 -0.04 2.40 2.47 1va1A29 GLN 542 HG3 -0.00 -0.02 0.07 -0.04 2.39 2.39 1va1A29 GLN 542 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1va1A29 GLN 542 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1va1A29 GLY 543 H 0.03 0.33 0.29 -0.55 8.43 8.54 1va1A29 GLY 543 HA2 0.04 0.01 0.41 -0.51 4.01 3.96 1va1A29 GLY 543 HA3 0.07 0.02 0.38 -0.51 4.01 3.97 1va1A29 CYS 544 H 0.12 0.21 0.12 -0.55 8.50 8.40 1va1A29 CYS 544 HA 0.09 0.11 0.47 -0.75 4.58 4.50 1va1A29 CYS 544 HB2 0.34 0.05 0.16 -0.04 2.97 3.47 1va1A29 CYS 544 HB3 0.19 -0.06 0.13 -0.04 2.97 3.19 1va1A29 GLY 545 H 0.02 -0.03 0.19 -0.55 8.43 8.06 1va1A29 GLY 545 HA2 -0.00 0.10 0.40 -0.51 4.01 3.99 1va1A29 GLY 545 HA3 -0.01 0.11 0.43 -0.51 4.01 4.03 1va1A29 LYS 546 H -0.08 -0.07 0.20 -0.55 8.42 7.91 1va1A29 LYS 546 HA -0.14 0.25 0.80 -0.75 4.32 4.48 1va1A29 LYS 546 HB2 -0.24 -0.01 0.19 -0.04 1.87 1.77 1va1A29 LYS 546 HB3 -0.16 0.01 0.09 -0.04 1.79 1.70 1va1A29 LYS 546 HG2 -0.25 -0.13 0.04 -0.04 1.46 1.08 1va1A29 LYS 546 HG3 -0.78 0.04 -0.18 -0.04 1.46 0.49 1va1A29 LYS 546 HD2 -0.24 0.02 0.03 -0.04 1.69 1.45 1va1A29 LYS 546 HD3 -0.62 -0.01 -0.01 -0.04 1.68 1.01 1va1A29 LYS 546 HE2 -0.18 0.03 -0.01 -0.04 2.99 2.79 1va1A29 LYS 546 HE3 0.09 -0.02 -0.08 -0.04 2.99 2.94 1va1A29 VAL 547 H -0.31 0.21 0.18 -0.55 8.24 7.77 1va1A29 VAL 547 HA -0.41 0.25 0.77 -0.75 4.13 3.99 1va1A29 VAL 547 HB -0.11 -0.02 0.01 -0.04 2.12 1.96 1va1A29 VAL 547 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 1va1A29 VAL 547 HG23 -0.09 0.02 -0.32 -0.04 0.95 0.52 1va1A29 TYR 548 H -0.07 0.48 0.25 -0.55 8.29 8.40 1va1A29 TYR 548 HA -0.08 0.16 0.75 -0.75 4.56 4.64 1va1A29 TYR 548 HB2 0.01 -0.12 0.01 -0.04 3.06 2.92 1va1A29 TYR 548 HB3 -0.22 0.10 0.05 -0.04 2.98 2.87 1va1A29 TYR 548 HD2 0.05 0.00 0.02 -0.04 7.15 7.19 1va1A29 TYR 548 HE2 -0.00 -0.03 -0.39 -0.04 6.85 6.38 1va1A29 GLY 549 H 0.08 0.21 0.11 -0.55 8.43 8.28 1va1A29 GLY 549 HA2 0.03 0.21 0.87 -0.51 4.01 4.61 1va1A29 GLY 549 HA3 0.03 0.11 0.40 -0.51 4.01 4.04 1va1A29 LYS 550 H 0.09 0.16 -0.41 -0.55 8.42 7.72 1va1A29 LYS 550 HA -0.02 0.20 0.75 -0.75 4.32 4.50 1va1A29 LYS 550 HB2 0.20 -0.02 0.02 -0.04 1.87 2.03 1va1A29 LYS 550 HB3 0.08 -0.13 0.02 -0.04 1.79 1.71 1va1A29 LYS 550 HG2 0.05 0.00 0.02 -0.04 1.46 1.50 1va1A29 LYS 550 HG3 0.03 0.28 0.14 -0.04 1.46 1.86 1va1A29 LYS 550 HD2 0.05 0.15 -0.21 -0.04 1.69 1.64 1va1A29 LYS 550 HD3 0.12 -0.13 -0.16 -0.04 1.68 1.47 1va1A29 LYS 550 HE2 0.09 0.00 -0.03 -0.04 2.99 3.02 1va1A29 LYS 550 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 1va1A29 THR 551 H -0.05 0.30 0.13 -0.55 8.28 8.12 1va1A29 THR 551 HA 0.18 0.11 0.43 -0.75 4.39 4.35 1va1A29 THR 551 HB 0.02 0.03 0.08 -0.04 4.32 4.41 1va1A29 THR 551 HG23 0.09 0.02 0.00 -0.04 1.22 1.29 1va1A29 SER 552 H 0.00 0.13 -0.21 -0.55 8.46 7.83 1va1A29 SER 552 HA -0.04 0.10 0.36 -0.75 4.49 4.16 1va1A29 SER 552 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.88 1va1A29 SER 552 HB3 -0.09 0.08 -0.00 -0.04 3.93 3.87 1va1A29 HIS 553 H 0.05 0.27 -0.52 -0.55 8.41 7.67 1va1A29 HIS 553 HA -0.02 0.12 0.51 -0.75 4.63 4.49 1va1A29 HIS 553 HB2 -0.07 0.13 0.13 -0.04 3.26 3.41 1va1A29 HIS 553 HB3 -0.16 0.02 -0.06 -0.04 3.20 2.95 1va1A29 HIS 553 HD2 0.04 -0.05 -0.01 -0.04 6.97 6.91 1va1A29 HIS 553 HE1 0.09 0.04 -0.01 -0.04 7.75 7.83 1va1A29 LEU 554 H -0.11 0.24 -0.17 -0.55 8.37 7.78 1va1A29 LEU 554 HA -0.22 0.06 0.43 -0.75 4.35 3.87 1va1A29 LEU 554 HB2 -0.20 -0.01 0.07 -0.04 1.64 1.46 1va1A29 LEU 554 HB3 -0.05 0.13 0.19 -0.04 1.64 1.86 1va1A29 LEU 554 HG -0.12 0.02 -0.17 -0.04 1.64 1.32 1va1A29 LEU 554 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.76 1va1A29 LEU 554 HD23 -0.48 0.00 -0.02 -0.04 0.89 0.35 1va1A29 ARG 555 H -0.04 0.57 -0.06 -0.55 8.46 8.37 1va1A29 ARG 555 HA -0.03 0.08 0.45 -0.75 4.34 4.08 1va1A29 ARG 555 HB2 -0.03 0.01 0.05 -0.04 1.90 1.89 1va1A29 ARG 555 HB3 -0.03 0.01 0.07 -0.04 1.80 1.81 1va1A29 ARG 555 HG2 -0.05 0.02 0.20 -0.04 1.67 1.80 1va1A29 ARG 555 HG3 -0.05 0.07 -0.15 -0.04 1.67 1.49 1va1A29 ARG 555 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1va1A29 ARG 555 HD3 -0.03 -0.07 -0.01 -0.04 3.22 3.06 1va1A29 ALA 556 H -0.03 0.36 -0.26 -0.55 8.40 7.92 1va1A29 ALA 556 HA -0.08 0.08 0.50 -0.75 4.34 4.09 1va1A29 ALA 556 HB3 -0.11 0.04 0.10 -0.04 1.41 1.40 1va1A29 HIS 557 H 0.15 0.39 -0.31 -0.55 8.41 8.09 1va1A29 HIS 557 HA 0.35 0.07 0.52 -0.75 4.63 4.81 1va1A29 HIS 557 HB2 0.31 0.00 0.11 -0.04 3.26 3.64 1va1A29 HIS 557 HB3 0.13 0.04 0.18 -0.04 3.20 3.50 1va1A29 HIS 557 HD2 0.42 -0.03 -0.08 -0.04 6.97 7.23 1va1A29 HIS 557 HE1 0.02 0.03 0.01 -0.04 7.75 7.76 1va1A29 LEU 558 H 0.06 0.40 -0.31 -0.55 8.37 7.97 1va1A29 LEU 558 HA -0.02 0.01 0.44 -0.75 4.35 4.03 1va1A29 LEU 558 HB2 -0.02 0.27 0.20 -0.04 1.64 2.05 1va1A29 LEU 558 HB3 -0.01 0.06 0.02 -0.04 1.64 1.66 1va1A29 LEU 558 HG -0.02 -0.02 0.01 -0.04 1.64 1.57 1va1A29 LEU 558 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 1va1A29 LEU 558 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.78 1va1A29 ARG 559 H 0.01 0.31 -0.33 -0.55 8.46 7.89 1va1A29 ARG 559 HA 0.01 0.01 0.35 -0.75 4.34 3.96 1va1A29 ARG 559 HB2 -0.07 -0.03 0.07 -0.04 1.90 1.82 1va1A29 ARG 559 HB3 -0.06 0.03 0.12 -0.04 1.80 1.86 1va1A29 ARG 559 HG2 -0.16 -0.02 0.15 -0.04 1.67 1.60 1va1A29 ARG 559 HG3 -0.15 -0.02 -0.02 -0.04 1.67 1.44 1va1A29 ARG 559 HD2 -0.54 -0.01 -0.10 -0.04 3.22 2.53 1va1A29 ARG 559 HD3 -0.19 -0.04 -0.11 -0.04 3.22 2.85 1va1A29 TRP 560 H 0.17 0.19 -0.60 -0.55 7.97 7.19 1va1A29 TRP 560 HA -0.02 0.05 0.42 -0.75 4.62 4.32 1va1A29 TRP 560 HB2 0.04 0.08 0.15 -0.04 3.23 3.47 1va1A29 TRP 560 HB3 -0.10 -0.00 -0.04 -0.04 3.23 3.04 1va1A29 TRP 560 HD1 -0.01 0.04 0.06 -0.04 7.22 7.27 1va1A29 TRP 560 HE1 0.00 -0.02 -0.00 -0.04 10.20 10.14 1va1A29 TRP 560 HE3 0.19 0.00 0.04 -0.04 7.59 7.78 1va1A29 TRP 560 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.39 1va1A29 TRP 560 HZ3 0.08 -0.04 -0.02 -0.04 7.13 7.11 1va1A29 TRP 560 HH2 0.03 -0.02 -0.01 -0.04 7.19 7.15 1va1A29 HIS 561 H 0.15 0.24 -0.12 -0.55 8.41 8.13 1va1A29 HIS 561 HA 0.05 -0.01 0.40 -0.75 4.63 4.31 1va1A29 HIS 561 HB2 -0.06 0.07 0.18 -0.04 3.26 3.42 1va1A29 HIS 561 HB3 -0.02 0.03 0.02 -0.04 3.20 3.19 1va1A29 HIS 561 HD2 -0.68 0.08 -0.03 -0.04 6.97 6.30 1va1A29 HIS 561 HE1 0.06 -0.04 -0.03 -0.04 7.75 7.69 1va1A29 THR 562 H 0.12 0.27 -0.34 -0.55 8.28 7.79 1va1A29 THR 562 HA 0.05 -0.04 0.26 -0.75 4.39 3.90 1va1A29 THR 562 HB 0.07 0.16 -0.15 -0.04 4.32 4.36 1va1A29 THR 562 HG23 0.06 0.02 -0.29 -0.04 1.22 0.97 1va1A29 GLY 563 H 0.03 0.06 0.08 -0.55 8.43 8.06 1va1A29 GLY 563 HA2 0.02 -0.03 0.38 -0.51 4.01 3.87 1va1A29 GLY 563 HA3 0.02 -0.01 0.33 -0.51 4.01 3.84 1va1A29 GLU 564 H 0.03 0.07 0.27 -0.55 8.60 8.42 1va1A29 GLU 564 HA 0.03 0.05 0.57 -0.75 4.29 4.19 1va1A29 GLU 564 HB2 0.03 -0.04 0.18 -0.04 2.09 2.21 1va1A29 GLU 564 HB3 0.03 -0.07 -0.03 -0.04 1.99 1.88 1va1A29 GLU 564 HG2 0.07 0.27 0.03 -0.04 2.34 2.67 1va1A29 GLU 564 HG3 0.08 -0.08 0.03 -0.04 2.34 2.33 1va1A29 ARG 565 H 0.02 0.09 0.11 -0.55 8.46 8.12 1va1A29 ARG 565 HA 0.01 0.03 0.20 -0.75 4.34 3.83 1va1A29 ARG 565 HB2 0.01 0.19 -0.29 -0.04 1.90 1.77 1va1A29 ARG 565 HB3 0.01 -0.01 0.09 -0.04 1.80 1.84 1va1A29 ARG 565 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 1va1A29 ARG 565 HG3 0.01 -0.01 -0.12 -0.04 1.67 1.52 1va1A29 ARG 565 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1va1A29 ARG 565 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18