============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 3 1.000 -4.784 0.819 -8.872 -99.200 -91.000 TRP 7 1.040 -1.354 -0.482 6.539 -99.200 -91.000 TRP6 7 1.020 -2.253 -1.932 4.912 -99.200 -91.000 TYR 9 0.840 -3.185 10.146 9.455 -99.200 -91.000 PHE 14 1.000 0.526 2.750 -2.277 -99.200 -91.000 HIS 23 0.900 2.675 0.938 1.159 -99.200 -91.000 HIS 27 0.900 1.733 0.926 5.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va2A22 ARG 565 HA -0.01 -0.03 0.20 -0.75 4.34 3.75 1va2A22 ARG 565 HB2 0.33 0.05 0.17 -0.04 1.90 2.41 1va2A22 ARG 565 HB3 0.27 -0.01 -0.00 -0.04 1.80 2.01 1va2A22 ARG 565 HG2 0.10 -0.03 0.09 -0.04 1.67 1.79 1va2A22 ARG 565 HG3 0.19 -0.03 0.14 -0.04 1.67 1.94 1va2A22 ARG 565 HD2 0.28 0.04 0.09 -0.04 3.22 3.59 1va2A22 ARG 565 HD3 0.15 -0.00 0.07 -0.04 3.22 3.39 1va2A22 PRO 566 HA -0.16 0.12 0.44 -0.51 4.44 4.33 1va2A22 PRO 566 HB2 -0.31 -0.01 0.23 -0.04 2.28 2.15 1va2A22 PRO 566 HB3 -0.19 0.03 0.10 -0.04 2.02 1.92 1va2A22 PRO 566 HG2 -0.81 -0.01 0.02 -0.04 2.03 1.18 1va2A22 PRO 566 HG3 -0.26 0.03 0.07 -0.04 2.03 1.82 1va2A22 PRO 566 HD2 -0.49 0.10 0.07 -0.04 3.68 3.32 1va2A22 PRO 566 HD3 -0.17 0.12 0.13 -0.04 3.65 3.68 1va2A22 PHE 567 H 0.01 0.70 -0.52 -0.55 8.34 7.97 1va2A22 PHE 567 HA 0.04 0.14 0.79 -0.75 4.62 4.83 1va2A22 PHE 567 HB2 0.11 0.20 -0.44 -0.04 3.15 2.98 1va2A22 PHE 567 HB3 0.04 -0.06 -0.35 -0.04 3.06 2.66 1va2A22 PHE 567 HD2 0.02 0.07 -0.33 -0.04 7.28 7.01 1va2A22 PHE 567 HE2 0.01 0.06 -0.03 -0.04 7.38 7.38 1va2A22 PHE 567 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 1va2A22 MET 568 H 0.13 0.27 -0.03 -0.55 8.47 8.29 1va2A22 MET 568 HA 0.42 0.13 0.96 -0.75 4.52 5.27 1va2A22 MET 568 HB2 0.13 0.07 -0.04 -0.04 2.15 2.27 1va2A22 MET 568 HB3 0.11 0.04 -0.08 -0.04 2.03 2.06 1va2A22 MET 568 HG2 0.05 -0.04 -0.09 -0.04 2.63 2.52 1va2A22 MET 568 HG3 0.08 -0.01 -0.00 -0.04 2.56 2.59 1va2A22 MET 568 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 1va2A22 CYS 569 H 0.40 0.27 0.15 -0.55 8.50 8.77 1va2A22 CYS 569 HA 0.11 0.03 0.46 -0.75 4.58 4.43 1va2A22 CYS 569 HB2 -0.19 0.03 0.11 -0.04 2.97 2.87 1va2A22 CYS 569 HB3 0.12 0.08 0.15 -0.04 2.97 3.27 1va2A22 THR 570 H 0.38 0.12 0.19 -0.55 8.28 8.43 1va2A22 THR 570 HA 0.16 0.20 0.61 -0.75 4.39 4.60 1va2A22 THR 570 HB 0.07 0.02 0.18 -0.04 4.32 4.55 1va2A22 THR 570 HG23 0.07 0.03 0.03 -0.04 1.22 1.31 1va2A22 TRP 571 H 0.72 -0.06 -0.56 -0.55 7.97 7.52 1va2A22 TRP 571 HA -0.08 0.06 0.27 -0.75 4.62 4.13 1va2A22 TRP 571 HB2 -0.06 -0.02 -0.03 -0.04 3.23 3.08 1va2A22 TRP 571 HB3 -0.13 -0.08 -0.03 -0.04 3.23 2.95 1va2A22 TRP 571 HD1 -0.56 0.05 -0.02 -0.04 7.22 6.65 1va2A22 TRP 571 HE1 -0.25 0.02 -0.03 -0.04 10.20 9.90 1va2A22 TRP 571 HE3 -0.03 -0.22 -0.04 -0.04 7.59 7.27 1va2A22 TRP 571 HZ2 -0.06 0.05 0.01 -0.04 7.44 7.40 1va2A22 TRP 571 HZ3 -0.01 -0.03 -0.00 -0.04 7.13 7.05 1va2A22 TRP 571 HH2 -0.02 0.04 -0.01 -0.04 7.19 7.15 1va2A22 SER 572 H 0.02 0.09 0.11 -0.55 8.46 8.13 1va2A22 SER 572 HA 0.04 0.13 0.41 -0.75 4.49 4.31 1va2A22 SER 572 HB2 0.08 0.04 0.05 -0.04 3.95 4.08 1va2A22 SER 572 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.01 1va2A22 TYR 573 H 0.28 0.03 -0.29 -0.55 8.29 7.76 1va2A22 TYR 573 HA 0.12 0.10 0.39 -0.75 4.56 4.41 1va2A22 TYR 573 HB2 0.07 0.01 -0.39 -0.04 3.06 2.71 1va2A22 TYR 573 HB3 0.09 0.00 0.11 -0.04 2.98 3.15 1va2A22 TYR 573 HD2 0.06 0.01 -0.17 -0.04 7.15 7.01 1va2A22 TYR 573 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 1va2A22 CYS 574 H 0.21 0.14 -0.05 -0.55 8.50 8.25 1va2A22 CYS 574 HA 0.32 0.25 0.82 -0.75 4.58 5.22 1va2A22 CYS 574 HB2 0.45 -0.06 -0.02 -0.04 2.97 3.30 1va2A22 CYS 574 HB3 0.28 -0.04 0.10 -0.04 2.97 3.27 1va2A22 GLY 575 H 0.12 0.03 0.09 -0.55 8.43 8.12 1va2A22 GLY 575 HA2 0.04 0.02 0.28 -0.51 4.01 3.84 1va2A22 GLY 575 HA3 0.11 0.14 0.45 -0.51 4.01 4.20 1va2A22 LYS 576 H 0.04 0.07 -0.02 -0.55 8.42 7.97 1va2A22 LYS 576 HA -0.16 0.14 0.78 -0.75 4.32 4.33 1va2A22 LYS 576 HB2 -0.14 -0.11 -0.04 -0.04 1.87 1.53 1va2A22 LYS 576 HB3 -0.52 0.07 -0.03 -0.04 1.79 1.27 1va2A22 LYS 576 HG2 -0.13 0.03 0.01 -0.04 1.46 1.33 1va2A22 LYS 576 HG3 -0.02 0.14 -0.70 -0.04 1.46 0.83 1va2A22 LYS 576 HD2 -0.02 -0.08 -0.10 -0.04 1.69 1.45 1va2A22 LYS 576 HD3 -0.12 -0.02 -0.04 -0.04 1.68 1.46 1va2A22 LYS 576 HE2 0.02 0.16 -0.05 -0.04 2.99 3.08 1va2A22 LYS 576 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1va2A22 ARG 577 H -0.23 0.15 0.13 -0.55 8.46 7.95 1va2A22 ARG 577 HA -0.01 0.09 0.81 -0.75 4.34 4.48 1va2A22 ARG 577 HB2 -0.10 -0.04 0.11 -0.04 1.90 1.84 1va2A22 ARG 577 HB3 -0.03 0.14 0.07 -0.04 1.80 1.94 1va2A22 ARG 577 HG2 0.02 0.12 0.03 -0.04 1.67 1.80 1va2A22 ARG 577 HG3 0.01 -0.07 -0.04 -0.04 1.67 1.54 1va2A22 ARG 577 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.06 1va2A22 ARG 577 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.13 1va2A22 PHE 578 H 0.22 0.62 0.42 -0.55 8.34 9.05 1va2A22 PHE 578 HA -0.03 0.13 0.87 -0.75 4.62 4.83 1va2A22 PHE 578 HB2 0.07 0.08 -0.05 -0.04 3.15 3.21 1va2A22 PHE 578 HB3 -0.06 -0.20 0.15 -0.04 3.06 2.90 1va2A22 PHE 578 HD2 -0.09 0.00 -0.03 -0.04 7.28 7.12 1va2A22 PHE 578 HE2 -0.38 -0.02 -0.02 -0.04 7.38 6.92 1va2A22 PHE 578 HZ -1.89 0.01 -0.10 -0.04 7.32 5.30 1va2A22 THR 579 H 0.12 0.06 0.20 -0.55 8.28 8.11 1va2A22 THR 579 HA 0.27 0.31 0.87 -0.75 4.39 5.08 1va2A22 THR 579 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 1va2A22 THR 579 HG23 0.07 0.03 0.08 -0.04 1.22 1.35 1va2A22 ARG 580 H -0.12 0.05 0.12 -0.55 8.46 7.95 1va2A22 ARG 580 HA -1.47 0.26 0.77 -0.75 4.34 3.15 1va2A22 ARG 580 HB2 -0.20 -0.04 0.03 -0.04 1.90 1.65 1va2A22 ARG 580 HB3 -0.31 -0.12 0.06 -0.04 1.80 1.39 1va2A22 ARG 580 HG2 -0.24 0.35 -0.11 -0.04 1.67 1.63 1va2A22 ARG 580 HG3 -0.12 0.01 -0.15 -0.04 1.67 1.36 1va2A22 ARG 580 HD2 -0.17 -0.11 0.05 -0.04 3.22 2.95 1va2A22 ARG 580 HD3 -0.10 0.08 0.03 -0.04 3.22 3.20 1va2A22 SER 581 H -0.86 0.26 0.12 -0.55 8.46 7.44 1va2A22 SER 581 HA -0.09 0.12 0.40 -0.75 4.49 4.16 1va2A22 SER 581 HB2 0.03 0.06 0.13 -0.04 3.95 4.13 1va2A22 SER 581 HB3 -0.04 0.03 -0.02 -0.04 3.93 3.87 1va2A22 ASP 582 H -0.19 0.11 -0.13 -0.55 8.40 7.64 1va2A22 ASP 582 HA -0.07 0.11 0.34 -0.75 4.63 4.25 1va2A22 ASP 582 HB2 -0.08 0.02 0.09 -0.04 2.71 2.70 1va2A22 ASP 582 HB3 -0.08 0.02 -0.03 -0.04 2.70 2.57 1va2A22 GLU 583 H -0.14 0.14 -0.49 -0.55 8.60 7.56 1va2A22 GLU 583 HA -0.02 0.07 0.38 -0.75 4.29 3.97 1va2A22 GLU 583 HB2 0.01 -0.05 0.14 -0.04 2.09 2.14 1va2A22 GLU 583 HB3 -0.04 0.05 0.05 -0.04 1.99 2.01 1va2A22 GLU 583 HG2 0.37 0.05 -0.05 -0.04 2.34 2.66 1va2A22 GLU 583 HG3 0.09 0.00 0.05 -0.04 2.34 2.44 1va2A22 LEU 584 H -0.38 0.28 -0.13 -0.55 8.37 7.59 1va2A22 LEU 584 HA -0.50 0.02 0.32 -0.75 4.35 3.43 1va2A22 LEU 584 HB2 -0.19 0.16 0.05 -0.04 1.64 1.62 1va2A22 LEU 584 HB3 -0.27 -0.04 0.02 -0.04 1.64 1.31 1va2A22 LEU 584 HG -1.50 -0.02 -0.07 -0.04 1.64 0.01 1va2A22 LEU 584 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.79 1va2A22 LEU 584 HD23 -0.24 -0.03 -0.32 -0.04 0.89 0.26 1va2A22 GLN 585 H -0.11 0.30 -0.52 -0.55 8.47 7.59 1va2A22 GLN 585 HA -0.01 0.05 0.42 -0.75 4.36 4.07 1va2A22 GLN 585 HB2 -0.04 0.13 0.21 -0.04 2.15 2.40 1va2A22 GLN 585 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.97 1va2A22 GLN 585 HG2 0.01 0.01 0.00 -0.04 2.40 2.38 1va2A22 GLN 585 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 1va2A22 GLN 585 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.81 1va2A22 GLN 585 HE22 0.01 0.03 -0.03 -0.04 7.69 7.65 1va2A22 ARG 586 H -0.04 0.51 0.09 -0.55 8.46 8.47 1va2A22 ARG 586 HA -0.02 0.08 0.52 -0.75 4.34 4.17 1va2A22 ARG 586 HB2 -0.00 0.01 0.04 -0.04 1.90 1.90 1va2A22 ARG 586 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 1va2A22 ARG 586 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 1va2A22 ARG 586 HG3 0.01 0.12 0.23 -0.04 1.67 1.99 1va2A22 ARG 586 HD2 0.02 0.03 -0.14 -0.04 3.22 3.10 1va2A22 ARG 586 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1va2A22 HIS 587 H 0.03 1.09 0.07 -0.55 8.41 9.05 1va2A22 HIS 587 HA -0.05 0.07 0.41 -0.75 4.63 4.30 1va2A22 HIS 587 HB2 0.09 -0.02 0.00 -0.04 3.26 3.29 1va2A22 HIS 587 HB3 -0.10 0.16 -0.11 -0.04 3.20 3.11 1va2A22 HIS 587 HD2 -0.49 -0.03 -0.01 -0.04 6.97 6.40 1va2A22 HIS 587 HE1 -0.36 0.03 -0.09 -0.04 7.75 7.28 1va2A22 LYS 588 H -0.18 0.48 -0.28 -0.55 8.42 7.89 1va2A22 LYS 588 HA -0.62 -0.02 0.40 -0.75 4.32 3.32 1va2A22 LYS 588 HB2 -0.16 -0.14 0.10 -0.04 1.87 1.63 1va2A22 LYS 588 HB3 -0.43 0.10 0.22 -0.04 1.79 1.63 1va2A22 LYS 588 HG2 -0.01 0.08 0.36 -0.04 1.46 1.85 1va2A22 LYS 588 HG3 0.01 0.09 -0.05 -0.04 1.46 1.47 1va2A22 LYS 588 HD2 0.55 -0.10 -0.02 -0.04 1.69 2.08 1va2A22 LYS 588 HD3 0.20 -0.06 0.00 -0.04 1.68 1.78 1va2A22 LYS 588 HE2 0.13 -0.04 -0.03 -0.04 2.99 3.01 1va2A22 LYS 588 HE3 0.09 0.10 -0.06 -0.04 2.99 3.09 1va2A22 ARG 589 H -0.08 0.24 -0.61 -0.55 8.46 7.45 1va2A22 ARG 589 HA 0.02 -0.05 0.37 -0.75 4.34 3.93 1va2A22 ARG 589 HB2 -0.02 0.03 0.29 -0.04 1.90 2.16 1va2A22 ARG 589 HB3 -0.02 0.02 0.01 -0.04 1.80 1.77 1va2A22 ARG 589 HG2 0.00 -0.04 0.06 -0.04 1.67 1.64 1va2A22 ARG 589 HG3 0.01 -0.04 0.13 -0.04 1.67 1.73 1va2A22 ARG 589 HD2 0.03 -0.03 0.05 -0.04 3.22 3.22 1va2A22 ARG 589 HD3 0.00 0.07 -0.00 -0.04 3.22 3.25 1va2A22 THR 590 H -0.13 0.42 -0.71 -0.55 8.28 7.30 1va2A22 THR 590 HA -0.02 0.18 0.89 -0.75 4.39 4.69 1va2A22 THR 590 HB -0.04 -0.03 -0.04 -0.04 4.32 4.17 1va2A22 THR 590 HG23 -0.10 0.06 0.02 -0.04 1.22 1.15 1va2A22 HIS 591 H 0.01 0.63 -0.11 -0.55 8.41 8.39 1va2A22 HIS 591 HA -0.15 0.12 0.68 -0.75 4.63 4.53 1va2A22 HIS 591 HB2 -0.40 0.09 0.30 -0.04 3.26 3.21 1va2A22 HIS 591 HB3 0.26 -0.08 0.03 -0.04 3.20 3.37 1va2A22 HIS 591 HD2 -1.54 -0.04 -0.06 -0.04 6.97 5.29 1va2A22 HIS 591 HE1 0.08 0.01 -0.02 -0.04 7.75 7.77 1va2A22 THR 592 H 0.15 0.22 0.06 -0.55 8.28 8.17 1va2A22 THR 592 HA 0.12 0.22 0.65 -0.75 4.39 4.64 1va2A22 THR 592 HB 0.20 0.12 -0.09 -0.04 4.32 4.50 1va2A22 THR 592 HG23 0.18 0.01 -0.04 -0.04 1.22 1.33 1va2A22 GLY 593 H 0.06 0.19 0.06 -0.55 8.43 8.20 1va2A22 GLY 593 HA2 0.04 0.24 0.79 -0.51 4.01 4.56 1va2A22 GLY 593 HA3 0.03 0.06 0.36 -0.51 4.01 3.95 1va2A22 GLU 594 H 0.06 0.10 -0.44 -0.55 8.60 7.77 1va2A22 GLU 594 HA 0.02 0.17 0.62 -0.75 4.29 4.35 1va2A22 GLU 594 HB2 0.05 -0.04 0.05 -0.04 2.09 2.10 1va2A22 GLU 594 HB3 0.02 0.06 -0.08 -0.04 1.99 1.95 1va2A22 GLU 594 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 1va2A22 GLU 594 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.29 1va2A22 LYS 595 H 0.04 0.08 -0.07 -0.55 8.42 7.92 1va2A22 LYS 595 HA 0.02 0.25 0.68 -0.75 4.32 4.51 1va2A22 LYS 595 HB2 0.04 0.00 0.06 -0.04 1.87 1.94 1va2A22 LYS 595 HB3 0.03 0.04 0.07 -0.04 1.79 1.88 1va2A22 LYS 595 HG2 0.02 0.07 -0.07 -0.04 1.46 1.44 1va2A22 LYS 595 HG3 0.03 -0.03 -0.08 -0.04 1.46 1.34 1va2A22 LYS 595 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 1va2A22 LYS 595 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1va2A22 LYS 595 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1va2A22 LYS 595 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92