============================================================================= 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 -0.701 -3.134 -5.017 -99.200 -91.000 HIS 12 0.900 -5.736 -3.241 3.148 -99.200 -91.000 TYR 20 0.840 0.201 2.816 -1.867 -99.200 -91.000 HIS 25 0.900 6.001 5.033 -4.752 -99.200 -91.000 HIS 29 0.900 3.221 4.931 1.942 -99.200 -91.000 TRP 32 1.040 8.992 8.057 4.982 -99.200 -91.000 TRP6 32 1.020 8.914 9.303 6.984 -99.200 -91.000 HIS 33 0.900 2.174 4.512 6.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va1A6 MET 1 HA 0.00 -0.16 0.21 -0.75 4.52 3.82 1va1A6 MET 1 HB2 0.00 0.04 -0.09 -0.04 2.15 2.06 1va1A6 MET 1 HB3 0.00 -0.06 0.03 -0.04 2.03 1.96 1va1A6 MET 1 HG2 0.00 -0.06 0.03 -0.04 2.63 2.57 1va1A6 MET 1 HG3 0.00 0.04 0.07 -0.04 2.56 2.63 1va1A6 MET 1 HE3 0.00 -0.02 -0.00 -0.04 2.10 2.04 1va1A6 ASP 530 H 0.00 0.01 0.09 -0.55 8.40 7.95 1va1A6 ASP 530 HA 0.00 0.13 0.60 -0.75 4.63 4.61 1va1A6 ASP 530 HB2 0.00 -0.04 0.13 -0.04 2.71 2.76 1va1A6 ASP 530 HB3 0.00 -0.02 0.03 -0.04 2.70 2.66 1va1A6 PRO 531 HA 0.00 -0.01 0.34 -0.51 4.44 4.27 1va1A6 PRO 531 HB2 0.01 0.05 -0.19 -0.04 2.28 2.11 1va1A6 PRO 531 HB3 0.01 -0.00 -0.00 -0.04 2.02 1.98 1va1A6 PRO 531 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 1va1A6 PRO 531 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1va1A6 PRO 531 HD2 0.00 0.07 0.09 -0.04 3.68 3.80 1va1A6 PRO 531 HD3 0.00 0.07 0.19 -0.04 3.65 3.87 1va1A6 GLY 532 H 0.00 0.03 0.14 -0.55 8.43 8.05 1va1A6 GLY 532 HA2 0.00 0.23 0.66 -0.51 4.01 4.40 1va1A6 GLY 532 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 1va1A6 LYS 533 H 0.01 0.07 0.08 -0.55 8.42 8.03 1va1A6 LYS 533 HA 0.01 0.16 0.72 -0.75 4.32 4.46 1va1A6 LYS 533 HB2 0.02 0.02 -0.20 -0.04 1.87 1.66 1va1A6 LYS 533 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1va1A6 LYS 533 HG2 0.03 0.04 -0.10 -0.04 1.46 1.39 1va1A6 LYS 533 HG3 0.02 0.04 0.09 -0.04 1.46 1.57 1va1A6 LYS 533 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1va1A6 LYS 533 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 1va1A6 LYS 533 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1va1A6 LYS 533 HE3 0.01 0.03 0.02 -0.04 2.99 3.02 1va1A6 LYS 534 H 0.02 0.25 0.13 -0.55 8.42 8.27 1va1A6 LYS 534 HA 0.04 0.16 0.85 -0.75 4.32 4.62 1va1A6 LYS 534 HB2 0.02 -0.03 -0.18 -0.04 1.87 1.63 1va1A6 LYS 534 HB3 0.02 0.02 -0.06 -0.04 1.79 1.72 1va1A6 LYS 534 HG2 0.04 -0.02 0.16 -0.04 1.46 1.60 1va1A6 LYS 534 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 1va1A6 LYS 534 HD2 0.02 0.04 -0.02 -0.04 1.69 1.68 1va1A6 LYS 534 HD3 0.03 -0.09 0.05 -0.04 1.68 1.63 1va1A6 LYS 534 HE2 0.02 0.01 0.01 -0.04 2.99 3.00 1va1A6 LYS 534 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1va1A6 LYS 535 H 0.06 0.03 0.09 -0.55 8.42 8.06 1va1A6 LYS 535 HA -0.04 -0.07 0.36 -0.75 4.32 3.81 1va1A6 LYS 535 HB2 -0.01 -0.04 -0.16 -0.04 1.87 1.62 1va1A6 LYS 535 HB3 -0.02 0.24 0.08 -0.04 1.79 2.05 1va1A6 LYS 535 HG2 -0.07 -0.08 0.09 -0.04 1.46 1.36 1va1A6 LYS 535 HG3 -0.05 -0.03 0.10 -0.04 1.46 1.44 1va1A6 LYS 535 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 1va1A6 LYS 535 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.62 1va1A6 LYS 535 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.94 1va1A6 LYS 535 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 1va1A6 GLN 536 H -0.20 0.02 0.09 -0.55 8.47 7.84 1va1A6 GLN 536 HA -0.21 -0.18 0.33 -0.75 4.36 3.55 1va1A6 GLN 536 HB2 -0.03 0.36 0.02 -0.04 2.15 2.46 1va1A6 GLN 536 HB3 -0.07 -0.04 -0.08 -0.04 2.02 1.78 1va1A6 GLN 536 HG2 -0.07 -0.09 -0.01 -0.04 2.40 2.19 1va1A6 GLN 536 HG3 -0.05 0.01 -0.26 -0.04 2.39 2.06 1va1A6 GLN 536 HE21 -0.04 -0.09 -0.08 -0.04 6.97 6.71 1va1A6 GLN 536 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.61 1va1A6 HIS 537 H -0.31 0.09 -0.29 -0.55 8.41 7.36 1va1A6 HIS 537 HA -0.14 0.25 0.88 -0.75 4.63 4.87 1va1A6 HIS 537 HB2 -0.46 0.19 0.21 -0.04 3.26 3.17 1va1A6 HIS 537 HB3 -0.20 0.04 -0.05 -0.04 3.20 2.95 1va1A6 HIS 537 HD2 0.05 -0.03 -0.64 -0.04 6.97 6.30 1va1A6 HIS 537 HE1 -0.01 0.01 -0.18 -0.04 7.75 7.54 1va1A6 ILE 538 H -0.04 0.26 0.03 -0.55 8.25 7.94 1va1A6 ILE 538 HA -0.15 0.13 0.84 -0.75 4.18 4.24 1va1A6 ILE 538 HB -0.15 0.02 -0.03 -0.04 1.89 1.68 1va1A6 ILE 538 HG12 -0.06 0.07 -0.07 -0.04 1.49 1.39 1va1A6 ILE 538 HG13 -0.09 -0.19 -0.31 -0.04 1.21 0.59 1va1A6 ILE 538 HG23 -0.06 0.05 -0.04 -0.04 0.93 0.83 1va1A6 ILE 538 HD13 -0.05 0.02 -0.08 -0.04 0.88 0.73 1va1A6 CYS 539 H 0.19 0.14 0.08 -0.55 8.50 8.36 1va1A6 CYS 539 HA 0.16 0.02 0.38 -0.75 4.58 4.40 1va1A6 CYS 539 HB2 0.19 -0.08 0.10 -0.04 2.97 3.15 1va1A6 CYS 539 HB3 0.01 0.00 0.01 -0.04 2.97 2.95 1va1A6 HIS 540 H 0.12 0.13 0.16 -0.55 8.41 8.28 1va1A6 HIS 540 HA -0.01 0.22 0.68 -0.75 4.63 4.77 1va1A6 HIS 540 HB2 -0.02 -0.03 0.15 -0.04 3.26 3.32 1va1A6 HIS 540 HB3 -0.02 -0.01 0.23 -0.04 3.20 3.36 1va1A6 HIS 540 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.92 1va1A6 HIS 540 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 1va1A6 ILE 541 H -0.04 0.13 -0.59 -0.55 8.25 7.20 1va1A6 ILE 541 HA -0.01 0.23 0.91 -0.75 4.18 4.55 1va1A6 ILE 541 HB -0.23 -0.08 -0.07 -0.04 1.89 1.47 1va1A6 ILE 541 HG12 -0.09 -0.18 -0.26 -0.04 1.49 0.92 1va1A6 ILE 541 HG13 -0.15 0.06 -0.09 -0.04 1.21 0.98 1va1A6 ILE 541 HG23 -0.04 0.03 -0.09 -0.04 0.93 0.79 1va1A6 ILE 541 HD13 -0.01 0.07 -0.16 -0.04 0.88 0.74 1va1A6 GLN 542 H -0.00 0.17 0.07 -0.55 8.47 8.17 1va1A6 GLN 542 HA 0.00 0.14 0.51 -0.75 4.36 4.26 1va1A6 GLN 542 HB2 0.01 -0.01 0.22 -0.04 2.15 2.33 1va1A6 GLN 542 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 1va1A6 GLN 542 HG2 0.01 0.02 0.02 -0.04 2.40 2.42 1va1A6 GLN 542 HG3 0.01 -0.00 -0.04 -0.04 2.39 2.31 1va1A6 GLN 542 HE21 0.01 -0.00 0.03 -0.04 6.97 6.96 1va1A6 GLN 542 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 1va1A6 GLY 543 H 0.01 0.50 0.23 -0.55 8.43 8.62 1va1A6 GLY 543 HA2 0.05 0.07 0.43 -0.51 4.01 4.05 1va1A6 GLY 543 HA3 0.09 0.03 0.26 -0.51 4.01 3.88 1va1A6 CYS 544 H 0.04 0.14 0.13 -0.55 8.50 8.26 1va1A6 CYS 544 HA 0.10 0.23 0.87 -0.75 4.58 5.03 1va1A6 CYS 544 HB2 0.32 0.03 0.05 -0.04 2.97 3.33 1va1A6 CYS 544 HB3 0.16 -0.03 0.07 -0.04 2.97 3.13 1va1A6 GLY 545 H 0.06 0.01 0.19 -0.55 8.43 8.15 1va1A6 GLY 545 HA2 0.02 0.15 0.48 -0.51 4.01 4.15 1va1A6 GLY 545 HA3 0.01 0.09 0.39 -0.51 4.01 4.00 1va1A6 LYS 546 H 0.09 -0.06 0.19 -0.55 8.42 8.09 1va1A6 LYS 546 HA 0.02 0.25 0.76 -0.75 4.32 4.60 1va1A6 LYS 546 HB2 -0.01 -0.02 0.18 -0.04 1.87 1.99 1va1A6 LYS 546 HB3 -0.03 0.02 0.10 -0.04 1.79 1.84 1va1A6 LYS 546 HG2 0.12 -0.12 0.03 -0.04 1.46 1.45 1va1A6 LYS 546 HG3 0.04 0.03 -0.18 -0.04 1.46 1.32 1va1A6 LYS 546 HD2 -0.17 0.01 0.04 -0.04 1.69 1.52 1va1A6 LYS 546 HD3 -0.51 0.00 0.00 -0.04 1.68 1.13 1va1A6 LYS 546 HE2 -0.38 0.01 -0.05 -0.04 2.99 2.53 1va1A6 LYS 546 HE3 -0.27 0.03 0.01 -0.04 2.99 2.71 1va1A6 VAL 547 H 0.07 0.21 0.15 -0.55 8.24 8.12 1va1A6 VAL 547 HA 0.04 0.17 0.85 -0.75 4.13 4.43 1va1A6 VAL 547 HB 0.02 -0.00 0.10 -0.04 2.12 2.19 1va1A6 VAL 547 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.77 1va1A6 VAL 547 HG23 0.00 0.01 -0.25 -0.04 0.95 0.67 1va1A6 TYR 548 H -0.21 0.38 0.01 -0.55 8.29 7.92 1va1A6 TYR 548 HA -0.02 0.14 0.73 -0.75 4.56 4.65 1va1A6 TYR 548 HB2 -0.01 -0.05 0.04 -0.04 3.06 2.99 1va1A6 TYR 548 HB3 -0.10 0.11 -0.08 -0.04 2.98 2.86 1va1A6 TYR 548 HD2 0.02 -0.12 -0.21 -0.04 7.15 6.80 1va1A6 TYR 548 HE2 0.13 -0.11 -0.04 -0.04 6.85 6.78 1va1A6 GLY 549 H -0.03 0.28 0.05 -0.55 8.43 8.18 1va1A6 GLY 549 HA2 -0.44 -0.06 0.64 -0.51 4.01 3.64 1va1A6 GLY 549 HA3 -0.18 0.08 0.48 -0.51 4.01 3.88 1va1A6 LYS 550 H -0.04 0.64 -0.28 -0.55 8.42 8.19 1va1A6 LYS 550 HA 0.02 0.14 0.74 -0.75 4.32 4.47 1va1A6 LYS 550 HB2 0.23 0.03 -0.06 -0.04 1.87 2.03 1va1A6 LYS 550 HB3 0.17 -0.18 0.01 -0.04 1.79 1.75 1va1A6 LYS 550 HG2 0.03 0.20 0.12 -0.04 1.46 1.77 1va1A6 LYS 550 HG3 0.07 -0.01 -0.25 -0.04 1.46 1.24 1va1A6 LYS 550 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.67 1va1A6 LYS 550 HD3 0.04 -0.03 0.02 -0.04 1.68 1.68 1va1A6 LYS 550 HE2 0.02 0.03 0.02 -0.04 2.99 3.01 1va1A6 LYS 550 HE3 0.03 0.01 -0.02 -0.04 2.99 2.98 1va1A6 THR 551 H 0.21 0.25 0.11 -0.55 8.28 8.31 1va1A6 THR 551 HA 0.31 0.14 0.45 -0.75 4.39 4.54 1va1A6 THR 551 HB 0.13 0.01 0.09 -0.04 4.32 4.52 1va1A6 THR 551 HG23 0.03 0.03 -0.01 -0.04 1.22 1.22 1va1A6 SER 552 H 0.14 0.11 -0.07 -0.55 8.46 8.09 1va1A6 SER 552 HA 0.10 0.13 0.39 -0.75 4.49 4.36 1va1A6 SER 552 HB2 0.05 0.08 -0.00 -0.04 3.95 4.04 1va1A6 SER 552 HB3 0.06 0.06 0.10 -0.04 3.93 4.10 1va1A6 HIS 553 H 0.25 0.06 -0.47 -0.55 8.41 7.71 1va1A6 HIS 553 HA 0.10 0.12 0.50 -0.75 4.63 4.60 1va1A6 HIS 553 HB2 0.11 -0.07 0.05 -0.04 3.26 3.31 1va1A6 HIS 553 HB3 0.20 0.10 -0.03 -0.04 3.20 3.43 1va1A6 HIS 553 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.93 1va1A6 HIS 553 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.74 1va1A6 LEU 554 H 0.34 0.29 -0.24 -0.55 8.37 8.22 1va1A6 LEU 554 HA 0.41 0.04 0.43 -0.75 4.35 4.48 1va1A6 LEU 554 HB2 0.46 0.03 0.10 -0.04 1.64 2.19 1va1A6 LEU 554 HB3 0.23 0.15 0.22 -0.04 1.64 2.19 1va1A6 LEU 554 HG 0.15 0.01 -0.22 -0.04 1.64 1.54 1va1A6 LEU 554 HD13 0.37 -0.01 -0.02 -0.04 0.93 1.23 1va1A6 LEU 554 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 1va1A6 ARG 555 H 0.18 0.42 -0.20 -0.55 8.46 8.31 1va1A6 ARG 555 HA 0.09 0.07 0.42 -0.75 4.34 4.17 1va1A6 ARG 555 HB2 0.07 0.00 0.07 -0.04 1.90 2.00 1va1A6 ARG 555 HB3 0.09 0.04 0.12 -0.04 1.80 2.01 1va1A6 ARG 555 HG2 0.11 0.10 0.11 -0.04 1.67 1.95 1va1A6 ARG 555 HG3 0.07 -0.02 -0.18 -0.04 1.67 1.50 1va1A6 ARG 555 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 1va1A6 ARG 555 HD3 0.08 -0.09 0.13 -0.04 3.22 3.29 1va1A6 ALA 556 H 0.18 0.24 -0.27 -0.55 8.40 8.00 1va1A6 ALA 556 HA 0.11 0.11 0.52 -0.75 4.34 4.33 1va1A6 ALA 556 HB3 0.18 0.04 0.08 -0.04 1.41 1.67 1va1A6 HIS 557 H 0.24 0.49 -0.12 -0.55 8.41 8.47 1va1A6 HIS 557 HA 0.10 0.09 0.51 -0.75 4.63 4.57 1va1A6 HIS 557 HB2 -0.25 -0.01 0.09 -0.04 3.26 3.05 1va1A6 HIS 557 HB3 -0.10 0.04 0.15 -0.04 3.20 3.25 1va1A6 HIS 557 HD2 -0.30 -0.01 -0.08 -0.04 6.97 6.53 1va1A6 HIS 557 HE1 -0.15 0.02 -0.01 -0.04 7.75 7.56 1va1A6 LEU 558 H 0.12 0.52 -0.23 -0.55 8.37 8.23 1va1A6 LEU 558 HA -0.01 -0.02 0.43 -0.75 4.35 4.01 1va1A6 LEU 558 HB2 0.08 0.09 0.13 -0.04 1.64 1.90 1va1A6 LEU 558 HB3 0.07 0.08 0.12 -0.04 1.64 1.86 1va1A6 LEU 558 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 1va1A6 LEU 558 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 1va1A6 LEU 558 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.82 1va1A6 ARG 559 H 0.08 0.31 -0.33 -0.55 8.46 7.97 1va1A6 ARG 559 HA 0.02 0.03 0.37 -0.75 4.34 4.00 1va1A6 ARG 559 HB2 -0.03 -0.02 0.08 -0.04 1.90 1.89 1va1A6 ARG 559 HB3 0.03 0.05 0.15 -0.04 1.80 1.99 1va1A6 ARG 559 HG2 0.05 -0.05 0.14 -0.04 1.67 1.77 1va1A6 ARG 559 HG3 0.08 -0.00 -0.01 -0.04 1.67 1.70 1va1A6 ARG 559 HD2 -0.24 0.01 -0.23 -0.04 3.22 2.73 1va1A6 ARG 559 HD3 -0.11 -0.04 -0.07 -0.04 3.22 2.97 1va1A6 TRP 560 H 0.19 0.16 -0.60 -0.55 7.97 7.17 1va1A6 TRP 560 HA -0.04 0.10 0.40 -0.75 4.62 4.32 1va1A6 TRP 560 HB2 -0.05 0.04 0.13 -0.04 3.23 3.32 1va1A6 TRP 560 HB3 -0.19 -0.02 -0.04 -0.04 3.23 2.94 1va1A6 TRP 560 HD1 0.01 0.00 0.01 -0.04 7.22 7.20 1va1A6 TRP 560 HE1 -0.01 -0.04 -0.01 -0.04 10.20 10.10 1va1A6 TRP 560 HE3 -0.09 0.08 -0.05 -0.04 7.59 7.48 1va1A6 TRP 560 HZ2 -0.02 -0.04 -0.00 -0.04 7.44 7.34 1va1A6 TRP 560 HZ3 -0.04 0.00 0.04 -0.04 7.13 7.09 1va1A6 TRP 560 HH2 -0.02 -0.02 0.01 -0.04 7.19 7.11 1va1A6 HIS 561 H 0.12 0.24 -0.14 -0.55 8.41 8.09 1va1A6 HIS 561 HA 0.13 0.01 0.34 -0.75 4.63 4.36 1va1A6 HIS 561 HB2 -0.06 0.13 0.14 -0.04 3.26 3.44 1va1A6 HIS 561 HB3 0.00 -0.07 -0.03 -0.04 3.20 3.05 1va1A6 HIS 561 HD2 -0.76 0.09 -0.05 -0.04 6.97 6.22 1va1A6 HIS 561 HE1 0.03 -0.04 -0.13 -0.04 7.75 7.57 1va1A6 THR 562 H 0.11 0.29 -0.53 -0.55 8.28 7.60 1va1A6 THR 562 HA 0.06 -0.05 0.54 -0.75 4.39 4.18 1va1A6 THR 562 HB 0.01 -0.08 0.07 -0.04 4.32 4.28 1va1A6 THR 562 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.17 1va1A6 GLY 563 H 0.06 0.22 0.13 -0.55 8.43 8.28 1va1A6 GLY 563 HA2 0.01 -0.18 0.38 -0.51 4.01 3.71 1va1A6 GLY 563 HA3 -0.03 0.23 0.83 -0.51 4.01 4.53 1va1A6 GLU 564 H 0.02 -0.08 0.14 -0.55 8.60 8.14 1va1A6 GLU 564 HA 0.11 0.26 0.73 -0.75 4.29 4.64 1va1A6 GLU 564 HB2 0.07 -0.10 0.02 -0.04 2.09 2.05 1va1A6 GLU 564 HB3 0.09 -0.03 -0.04 -0.04 1.99 1.97 1va1A6 GLU 564 HG2 0.19 0.45 -0.13 -0.04 2.34 2.82 1va1A6 GLU 564 HG3 0.12 -0.04 -0.09 -0.04 2.34 2.29 1va1A6 ARG 565 H 0.03 0.02 0.11 -0.55 8.46 8.07 1va1A6 ARG 565 HA 0.01 0.03 0.22 -0.75 4.34 3.86 1va1A6 ARG 565 HB2 0.00 0.17 -0.44 -0.04 1.90 1.60 1va1A6 ARG 565 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 1va1A6 ARG 565 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 1va1A6 ARG 565 HG3 -0.01 -0.07 -0.03 -0.04 1.67 1.52 1va1A6 ARG 565 HD2 -0.03 0.03 -0.08 -0.04 3.22 3.10 1va1A6 ARG 565 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17