============================================================================= 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 -2.357 -4.216 -2.807 -99.200 -91.000 HIS 12 0.900 -3.132 -3.395 6.507 -99.200 -91.000 TYR 20 0.840 -0.643 1.465 -1.156 -99.200 -91.000 HIS 25 0.900 4.149 3.205 -5.306 -99.200 -91.000 HIS 29 0.900 2.907 4.574 2.507 -99.200 -91.000 TRP 32 1.040 9.159 7.020 2.492 -99.200 -91.000 TRP6 32 1.020 9.332 9.369 2.630 -99.200 -91.000 HIS 33 0.900 2.994 4.834 7.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A18 MET 1 HA 0.00 -0.11 0.19 -0.75 4.52 3.85 1va1A18 MET 1 HB2 0.00 -0.02 0.08 -0.04 2.15 2.18 1va1A18 MET 1 HB3 0.00 0.06 -0.05 -0.04 2.03 2.00 1va1A18 MET 1 HG2 0.00 -0.02 0.03 -0.04 2.63 2.60 1va1A18 MET 1 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 1va1A18 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 1va1A18 ASP 530 H 0.00 0.06 0.07 -0.55 8.40 7.99 1va1A18 ASP 530 HA 0.01 0.16 0.60 -0.75 4.63 4.63 1va1A18 ASP 530 HB2 0.01 -0.01 0.12 -0.04 2.71 2.78 1va1A18 ASP 530 HB3 0.01 -0.01 0.01 -0.04 2.70 2.66 1va1A18 PRO 531 HA -0.00 -0.02 0.33 -0.51 4.44 4.24 1va1A18 PRO 531 HB2 0.00 0.04 0.12 -0.04 2.28 2.40 1va1A18 PRO 531 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1va1A18 PRO 531 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1va1A18 PRO 531 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1va1A18 PRO 531 HD2 0.00 0.05 0.12 -0.04 3.68 3.81 1va1A18 PRO 531 HD3 0.00 0.08 0.19 -0.04 3.65 3.88 1va1A18 GLY 532 H -0.00 0.12 0.11 -0.55 8.43 8.10 1va1A18 GLY 532 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1va1A18 GLY 532 HA3 -0.00 0.15 0.72 -0.51 4.01 4.37 1va1A18 LYS 533 H -0.01 0.25 0.02 -0.55 8.42 8.14 1va1A18 LYS 533 HA -0.01 0.09 0.92 -0.75 4.32 4.57 1va1A18 LYS 533 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 1va1A18 LYS 533 HB3 -0.01 0.04 0.01 -0.04 1.79 1.80 1va1A18 LYS 533 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 1va1A18 LYS 533 HG3 -0.01 0.02 0.03 -0.04 1.46 1.45 1va1A18 LYS 533 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.57 1va1A18 LYS 533 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 1va1A18 LYS 533 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1va1A18 LYS 533 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1va1A18 LYS 534 H -0.02 0.12 0.18 -0.55 8.42 8.14 1va1A18 LYS 534 HA -0.01 0.15 0.69 -0.75 4.32 4.40 1va1A18 LYS 534 HB2 -0.03 -0.02 0.14 -0.04 1.87 1.91 1va1A18 LYS 534 HB3 -0.05 0.10 0.08 -0.04 1.79 1.88 1va1A18 LYS 534 HG2 -0.01 0.05 -0.09 -0.04 1.46 1.36 1va1A18 LYS 534 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.40 1va1A18 LYS 534 HD2 -0.03 0.01 0.09 -0.04 1.69 1.72 1va1A18 LYS 534 HD3 -0.00 0.04 0.05 -0.04 1.68 1.73 1va1A18 LYS 534 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1va1A18 LYS 534 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 1va1A18 LYS 535 H -0.01 0.07 0.16 -0.55 8.42 8.08 1va1A18 LYS 535 HA -0.02 0.19 0.68 -0.75 4.32 4.42 1va1A18 LYS 535 HB2 0.06 -0.03 0.10 -0.04 1.87 1.95 1va1A18 LYS 535 HB3 0.08 0.02 0.01 -0.04 1.79 1.86 1va1A18 LYS 535 HG2 0.01 0.07 -0.02 -0.04 1.46 1.48 1va1A18 LYS 535 HG3 0.03 0.03 0.00 -0.04 1.46 1.47 1va1A18 LYS 535 HD2 0.04 0.01 0.06 -0.04 1.69 1.76 1va1A18 LYS 535 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1va1A18 LYS 535 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.95 1va1A18 LYS 535 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1va1A18 GLN 536 H -0.02 0.22 0.15 -0.55 8.47 8.27 1va1A18 GLN 536 HA -0.25 0.12 0.85 -0.75 4.36 4.33 1va1A18 GLN 536 HB2 -0.09 0.02 -0.01 -0.04 2.15 2.03 1va1A18 GLN 536 HB3 -0.15 -0.04 -0.09 -0.04 2.02 1.70 1va1A18 GLN 536 HG2 -0.08 -0.00 -0.13 -0.04 2.40 2.15 1va1A18 GLN 536 HG3 -0.09 0.11 -0.57 -0.04 2.39 1.79 1va1A18 GLN 536 HE21 -0.05 -0.01 -0.06 -0.04 6.97 6.81 1va1A18 GLN 536 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 1va1A18 HIS 537 H -0.42 0.42 0.14 -0.55 8.41 8.01 1va1A18 HIS 537 HA -0.25 0.15 0.92 -0.75 4.63 4.70 1va1A18 HIS 537 HB2 -0.63 0.11 0.19 -0.04 3.26 2.90 1va1A18 HIS 537 HB3 -0.17 -0.01 -0.00 -0.04 3.20 2.98 1va1A18 HIS 537 HD2 0.13 -0.07 -0.61 -0.04 6.97 6.37 1va1A18 HIS 537 HE1 -0.01 0.03 -0.19 -0.04 7.75 7.54 1va1A18 ILE 538 H -0.20 0.24 0.14 -0.55 8.25 7.88 1va1A18 ILE 538 HA -0.20 0.15 0.85 -0.75 4.18 4.22 1va1A18 ILE 538 HB -0.12 0.02 -0.08 -0.04 1.89 1.67 1va1A18 ILE 538 HG12 -0.08 0.09 -0.09 -0.04 1.49 1.36 1va1A18 ILE 538 HG13 -0.20 -0.08 -0.48 -0.04 1.21 0.41 1va1A18 ILE 538 HG23 -0.00 0.04 -0.01 -0.04 0.93 0.92 1va1A18 ILE 538 HD13 -0.11 -0.02 -0.21 -0.04 0.88 0.51 1va1A18 CYS 539 H 0.19 0.12 0.03 -0.55 8.50 8.29 1va1A18 CYS 539 HA 0.20 -0.03 0.39 -0.75 4.58 4.39 1va1A18 CYS 539 HB2 0.28 -0.10 0.07 -0.04 2.97 3.19 1va1A18 CYS 539 HB3 0.12 0.26 -0.05 -0.04 2.97 3.25 1va1A18 HIS 540 H 0.15 0.07 0.22 -0.55 8.41 8.30 1va1A18 HIS 540 HA 0.00 0.13 0.39 -0.75 4.63 4.40 1va1A18 HIS 540 HB2 -0.03 -0.07 0.15 -0.04 3.26 3.27 1va1A18 HIS 540 HB3 -0.02 0.01 0.01 -0.04 3.20 3.16 1va1A18 HIS 540 HD2 -0.01 0.00 0.04 -0.04 6.97 6.96 1va1A18 HIS 540 HE1 -0.03 -0.03 0.02 -0.04 7.75 7.67 1va1A18 ILE 541 H 0.02 -0.08 -0.22 -0.55 8.25 7.42 1va1A18 ILE 541 HA 0.03 0.13 0.56 -0.75 4.18 4.15 1va1A18 ILE 541 HB 0.02 -0.07 0.11 -0.04 1.89 1.91 1va1A18 ILE 541 HG12 -0.31 0.02 0.02 -0.04 1.49 1.17 1va1A18 ILE 541 HG13 0.01 0.01 -0.11 -0.04 1.21 1.08 1va1A18 ILE 541 HG23 -0.05 0.02 0.01 -0.04 0.93 0.87 1va1A18 ILE 541 HD13 0.16 -0.01 -0.01 -0.04 0.88 0.98 1va1A18 GLN 542 H 0.03 0.10 0.16 -0.55 8.47 8.22 1va1A18 GLN 542 HA 0.03 0.23 0.46 -0.75 4.36 4.33 1va1A18 GLN 542 HB2 0.03 -0.07 0.11 -0.04 2.15 2.18 1va1A18 GLN 542 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 1va1A18 GLN 542 HG2 0.02 0.03 0.04 -0.04 2.40 2.45 1va1A18 GLN 542 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 1va1A18 GLN 542 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 1va1A18 GLN 542 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1va1A18 GLY 543 H 0.06 -0.09 -0.21 -0.55 8.43 7.65 1va1A18 GLY 543 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 1va1A18 GLY 543 HA3 0.12 -0.05 0.26 -0.51 4.01 3.83 1va1A18 CYS 544 H 0.15 -0.03 -0.24 -0.55 8.50 7.83 1va1A18 CYS 544 HA 0.11 0.17 0.62 -0.75 4.58 4.72 1va1A18 CYS 544 HB2 0.27 -0.01 0.03 -0.04 2.97 3.22 1va1A18 CYS 544 HB3 0.18 -0.22 0.17 -0.04 2.97 3.05 1va1A18 GLY 545 H 0.07 -0.02 0.13 -0.55 8.43 8.06 1va1A18 GLY 545 HA2 0.05 0.14 0.41 -0.51 4.01 4.10 1va1A18 GLY 545 HA3 0.03 0.10 0.39 -0.51 4.01 4.02 1va1A18 LYS 546 H 0.08 -0.06 0.16 -0.55 8.42 8.05 1va1A18 LYS 546 HA 0.02 0.23 0.73 -0.75 4.32 4.54 1va1A18 LYS 546 HB2 0.00 -0.01 0.20 -0.04 1.87 2.02 1va1A18 LYS 546 HB3 -0.02 0.01 0.10 -0.04 1.79 1.83 1va1A18 LYS 546 HG2 0.14 -0.13 0.01 -0.04 1.46 1.44 1va1A18 LYS 546 HG3 0.13 0.06 -0.14 -0.04 1.46 1.47 1va1A18 LYS 546 HD2 -0.17 0.01 0.03 -0.04 1.69 1.52 1va1A18 LYS 546 HD3 -0.45 -0.03 -0.00 -0.04 1.68 1.16 1va1A18 LYS 546 HE2 -0.74 -0.01 -0.05 -0.04 2.99 2.15 1va1A18 LYS 546 HE3 -0.24 0.04 -0.02 -0.04 2.99 2.73 1va1A18 VAL 547 H 0.05 0.21 0.19 -0.55 8.24 8.14 1va1A18 VAL 547 HA -0.08 0.21 0.79 -0.75 4.13 4.30 1va1A18 VAL 547 HB -0.03 -0.02 0.02 -0.04 2.12 2.05 1va1A18 VAL 547 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.71 1va1A18 VAL 547 HG23 -0.03 0.09 -0.29 -0.04 0.95 0.68 1va1A18 TYR 548 H -0.39 0.45 0.17 -0.55 8.29 7.96 1va1A18 TYR 548 HA -0.14 0.09 0.67 -0.75 4.56 4.42 1va1A18 TYR 548 HB2 -0.11 -0.09 0.02 -0.04 3.06 2.84 1va1A18 TYR 548 HB3 -0.16 0.13 -0.03 -0.04 2.98 2.88 1va1A18 TYR 548 HD2 0.05 -0.06 -0.28 -0.04 7.15 6.82 1va1A18 TYR 548 HE2 0.12 -0.11 -0.13 -0.04 6.85 6.70 1va1A18 GLY 549 H -0.09 0.23 0.09 -0.55 8.43 8.11 1va1A18 GLY 549 HA2 -0.50 0.11 0.80 -0.51 4.01 3.91 1va1A18 GLY 549 HA3 -0.19 0.13 0.45 -0.51 4.01 3.88 1va1A18 LYS 550 H 0.02 0.31 -0.56 -0.55 8.42 7.63 1va1A18 LYS 550 HA 0.06 0.17 0.73 -0.75 4.32 4.53 1va1A18 LYS 550 HB2 0.10 0.00 -0.03 -0.04 1.87 1.90 1va1A18 LYS 550 HB3 0.15 -0.15 -0.02 -0.04 1.79 1.73 1va1A18 LYS 550 HG2 0.04 0.07 0.12 -0.04 1.46 1.64 1va1A18 LYS 550 HG3 -0.01 0.05 -0.34 -0.04 1.46 1.12 1va1A18 LYS 550 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1va1A18 LYS 550 HD3 0.11 -0.07 -0.03 -0.04 1.68 1.65 1va1A18 LYS 550 HE2 0.05 -0.03 0.01 -0.04 2.99 2.98 1va1A18 LYS 550 HE3 0.02 0.06 0.02 -0.04 2.99 3.06 1va1A18 THR 551 H 0.23 0.27 0.12 -0.55 8.28 8.36 1va1A18 THR 551 HA 0.32 0.14 0.46 -0.75 4.39 4.55 1va1A18 THR 551 HB 0.13 0.01 0.11 -0.04 4.32 4.52 1va1A18 THR 551 HG23 0.05 0.02 -0.02 -0.04 1.22 1.23 1va1A18 SER 552 H 0.14 0.14 -0.06 -0.55 8.46 8.14 1va1A18 SER 552 HA 0.08 0.11 0.37 -0.75 4.49 4.30 1va1A18 SER 552 HB2 0.08 -0.00 0.11 -0.04 3.95 4.10 1va1A18 SER 552 HB3 0.09 0.06 -0.07 -0.04 3.93 3.97 1va1A18 HIS 553 H 0.24 0.09 -0.65 -0.55 8.41 7.55 1va1A18 HIS 553 HA 0.01 0.12 0.49 -0.75 4.63 4.50 1va1A18 HIS 553 HB2 0.07 -0.07 0.04 -0.04 3.26 3.26 1va1A18 HIS 553 HB3 -0.02 0.07 -0.06 -0.04 3.20 3.15 1va1A18 HIS 553 HD2 0.00 -0.02 -0.04 -0.04 6.97 6.87 1va1A18 HIS 553 HE1 -0.13 0.03 -0.01 -0.04 7.75 7.61 1va1A18 LEU 554 H 0.26 0.29 -0.22 -0.55 8.37 8.15 1va1A18 LEU 554 HA 0.09 0.05 0.44 -0.75 4.35 4.19 1va1A18 LEU 554 HB2 0.51 0.02 0.14 -0.04 1.64 2.27 1va1A18 LEU 554 HB3 0.21 0.10 0.12 -0.04 1.64 2.02 1va1A18 LEU 554 HG 0.45 -0.03 -0.02 -0.04 1.64 1.99 1va1A18 LEU 554 HD13 0.24 0.00 -0.06 -0.04 0.93 1.06 1va1A18 LEU 554 HD23 0.14 -0.01 -0.14 -0.04 0.89 0.84 1va1A18 ARG 555 H 0.11 0.45 -0.14 -0.55 8.46 8.33 1va1A18 ARG 555 HA 0.07 0.06 0.43 -0.75 4.34 4.15 1va1A18 ARG 555 HB2 0.04 0.01 0.05 -0.04 1.90 1.97 1va1A18 ARG 555 HB3 0.06 -0.00 0.08 -0.04 1.80 1.89 1va1A18 ARG 555 HG2 0.05 -0.10 0.18 -0.04 1.67 1.77 1va1A18 ARG 555 HG3 0.03 0.03 0.02 -0.04 1.67 1.72 1va1A18 ARG 555 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1va1A18 ARG 555 HD3 0.03 -0.00 -0.07 -0.04 3.22 3.14 1va1A18 ALA 556 H 0.03 0.27 -0.34 -0.55 8.40 7.81 1va1A18 ALA 556 HA 0.08 0.10 0.51 -0.75 4.34 4.28 1va1A18 ALA 556 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 1va1A18 HIS 557 H 0.08 0.33 -0.26 -0.55 8.41 8.02 1va1A18 HIS 557 HA -0.06 0.10 0.54 -0.75 4.63 4.47 1va1A18 HIS 557 HB2 -0.20 0.02 0.08 -0.04 3.26 3.12 1va1A18 HIS 557 HB3 -0.13 0.04 0.15 -0.04 3.20 3.22 1va1A18 HIS 557 HD2 -0.01 -0.01 -0.10 -0.04 6.97 6.80 1va1A18 HIS 557 HE1 0.03 0.02 -0.02 -0.04 7.75 7.73 1va1A18 LEU 558 H 0.08 0.49 -0.21 -0.55 8.37 8.18 1va1A18 LEU 558 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 1va1A18 LEU 558 HB2 0.06 0.15 0.22 -0.04 1.64 2.03 1va1A18 LEU 558 HB3 0.04 -0.00 -0.03 -0.04 1.64 1.60 1va1A18 LEU 558 HG 0.06 -0.00 0.03 -0.04 1.64 1.69 1va1A18 LEU 558 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.87 1va1A18 LEU 558 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.85 1va1A18 ARG 559 H 0.11 0.32 -0.30 -0.55 8.46 8.04 1va1A18 ARG 559 HA 0.04 0.04 0.39 -0.75 4.34 4.06 1va1A18 ARG 559 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 1va1A18 ARG 559 HB3 0.06 0.02 0.14 -0.04 1.80 1.97 1va1A18 ARG 559 HG2 0.16 -0.04 0.17 -0.04 1.67 1.92 1va1A18 ARG 559 HG3 0.33 -0.03 -0.04 -0.04 1.67 1.89 1va1A18 ARG 559 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 1va1A18 ARG 559 HD3 0.16 -0.02 0.00 -0.04 3.22 3.32 1va1A18 TRP 560 H 0.33 0.15 -0.65 -0.55 7.97 7.26 1va1A18 TRP 560 HA -0.05 0.11 0.35 -0.75 4.62 4.28 1va1A18 TRP 560 HB2 -0.06 0.19 0.12 -0.04 3.23 3.44 1va1A18 TRP 560 HB3 -0.12 -0.06 -0.06 -0.04 3.23 2.95 1va1A18 TRP 560 HD1 -0.01 0.27 0.08 -0.04 7.22 7.52 1va1A18 TRP 560 HE1 -0.02 -0.04 -0.01 -0.04 10.20 10.09 1va1A18 TRP 560 HE3 -0.05 0.00 -0.02 -0.04 7.59 7.48 1va1A18 TRP 560 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.35 1va1A18 TRP 560 HZ3 -0.02 -0.02 -0.01 -0.04 7.13 7.04 1va1A18 TRP 560 HH2 -0.01 -0.02 -0.00 -0.04 7.19 7.11 1va1A18 HIS 561 H 0.15 0.25 -0.29 -0.55 8.41 7.97 1va1A18 HIS 561 HA 0.06 0.03 0.44 -0.75 4.63 4.40 1va1A18 HIS 561 HB2 -0.06 0.14 0.19 -0.04 3.26 3.50 1va1A18 HIS 561 HB3 -0.01 -0.08 -0.01 -0.04 3.20 3.06 1va1A18 HIS 561 HD2 -0.74 0.18 -0.03 -0.04 6.97 6.33 1va1A18 HIS 561 HE1 0.09 -0.07 -0.04 -0.04 7.75 7.69 1va1A18 THR 562 H 0.09 0.48 -0.14 -0.55 8.28 8.16 1va1A18 THR 562 HA 0.04 -0.02 0.66 -0.75 4.39 4.31 1va1A18 THR 562 HB 0.01 -0.04 0.03 -0.04 4.32 4.27 1va1A18 THR 562 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.14 1va1A18 GLY 563 H 0.00 0.08 0.12 -0.55 8.43 8.09 1va1A18 GLY 563 HA2 -0.03 -0.11 0.34 -0.51 4.01 3.70 1va1A18 GLY 563 HA3 -0.05 0.20 0.77 -0.51 4.01 4.42 1va1A18 GLU 564 H -0.02 -0.13 0.12 -0.55 8.60 8.02 1va1A18 GLU 564 HA -0.09 0.14 0.61 -0.75 4.29 4.20 1va1A18 GLU 564 HB2 -0.03 -0.07 -0.01 -0.04 2.09 1.95 1va1A18 GLU 564 HB3 -0.08 0.30 -0.08 -0.04 1.99 2.09 1va1A18 GLU 564 HG2 0.01 0.32 -0.03 -0.04 2.34 2.60 1va1A18 GLU 564 HG3 0.00 -0.31 0.06 -0.04 2.34 2.06 1va1A18 ARG 565 H -0.00 0.07 0.12 -0.55 8.46 8.09 1va1A18 ARG 565 HA -0.01 0.13 0.28 -0.75 4.34 3.98 1va1A18 ARG 565 HB2 0.01 -0.01 -0.37 -0.04 1.90 1.49 1va1A18 ARG 565 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 1va1A18 ARG 565 HG2 -0.01 0.29 0.28 -0.04 1.67 2.18 1va1A18 ARG 565 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 1va1A18 ARG 565 HD2 0.00 -0.05 0.08 -0.04 3.22 3.21 1va1A18 ARG 565 HD3 -0.00 0.01 0.07 -0.04 3.22 3.25