============================================================================= 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 -5.368 0.476 -8.577 -99.200 -91.000 TRP 7 1.040 -0.970 -0.276 6.780 -99.200 -91.000 TRP6 7 1.020 -1.904 -1.788 5.233 -99.200 -91.000 TYR 9 0.840 -3.242 10.285 9.679 -99.200 -91.000 PHE 14 1.000 0.634 2.787 -2.279 -99.200 -91.000 HIS 23 0.900 2.943 1.187 1.168 -99.200 -91.000 HIS 27 0.900 2.269 1.331 5.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va2A11 ARG 565 HA 0.16 -0.02 0.24 -0.75 4.34 3.96 1va2A11 ARG 565 HB2 0.08 -0.04 0.17 -0.04 1.90 2.08 1va2A11 ARG 565 HB3 0.25 0.14 0.24 -0.04 1.80 2.39 1va2A11 ARG 565 HG2 0.10 -0.08 0.07 -0.04 1.67 1.72 1va2A11 ARG 565 HG3 0.10 0.01 0.09 -0.04 1.67 1.83 1va2A11 ARG 565 HD2 0.03 0.01 0.04 -0.04 3.22 3.25 1va2A11 ARG 565 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1va2A11 PRO 566 HA -0.16 0.12 0.46 -0.51 4.44 4.35 1va2A11 PRO 566 HB2 -0.35 -0.02 0.23 -0.04 2.28 2.10 1va2A11 PRO 566 HB3 -0.20 0.04 0.10 -0.04 2.02 1.92 1va2A11 PRO 566 HG2 -0.94 -0.03 0.01 -0.04 2.03 1.03 1va2A11 PRO 566 HG3 -0.27 0.03 0.07 -0.04 2.03 1.82 1va2A11 PRO 566 HD2 -0.36 0.06 0.08 -0.04 3.68 3.42 1va2A11 PRO 566 HD3 -0.13 0.19 0.14 -0.04 3.65 3.81 1va2A11 PHE 567 H 0.05 0.60 -0.64 -0.55 8.34 7.79 1va2A11 PHE 567 HA 0.05 0.14 0.83 -0.75 4.62 4.88 1va2A11 PHE 567 HB2 0.10 0.07 -0.38 -0.04 3.15 2.90 1va2A11 PHE 567 HB3 0.03 -0.09 -0.29 -0.04 3.06 2.67 1va2A11 PHE 567 HD2 0.02 0.06 -0.22 -0.04 7.28 7.10 1va2A11 PHE 567 HE2 0.01 0.04 -0.04 -0.04 7.38 7.36 1va2A11 PHE 567 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 1va2A11 MET 568 H 0.14 0.27 0.00 -0.55 8.47 8.33 1va2A11 MET 568 HA 0.42 0.09 0.87 -0.75 4.52 5.15 1va2A11 MET 568 HB2 0.12 0.07 -0.03 -0.04 2.15 2.27 1va2A11 MET 568 HB3 0.11 0.04 -0.13 -0.04 2.03 2.00 1va2A11 MET 568 HG2 0.07 -0.06 -0.00 -0.04 2.63 2.60 1va2A11 MET 568 HG3 0.09 0.05 -0.12 -0.04 2.56 2.53 1va2A11 MET 568 HE3 0.00 0.00 -0.06 -0.04 2.10 2.01 1va2A11 CYS 569 H 0.38 0.25 0.13 -0.55 8.50 8.71 1va2A11 CYS 569 HA 0.13 0.01 0.44 -0.75 4.58 4.40 1va2A11 CYS 569 HB2 -0.19 0.03 0.12 -0.04 2.97 2.89 1va2A11 CYS 569 HB3 0.13 0.07 0.16 -0.04 2.97 3.29 1va2A11 THR 570 H 0.38 0.11 0.20 -0.55 8.28 8.43 1va2A11 THR 570 HA 0.18 0.20 0.64 -0.75 4.39 4.65 1va2A11 THR 570 HB 0.09 0.03 0.19 -0.04 4.32 4.59 1va2A11 THR 570 HG23 0.10 0.03 0.04 -0.04 1.22 1.35 1va2A11 TRP 571 H 0.72 -0.06 -0.54 -0.55 7.97 7.55 1va2A11 TRP 571 HA -0.05 0.07 0.27 -0.75 4.62 4.15 1va2A11 TRP 571 HB2 -0.07 -0.02 -0.03 -0.04 3.23 3.07 1va2A11 TRP 571 HB3 -0.17 -0.07 -0.04 -0.04 3.23 2.90 1va2A11 TRP 571 HD1 -0.61 0.04 -0.03 -0.04 7.22 6.58 1va2A11 TRP 571 HE1 -0.19 0.04 -0.02 -0.04 10.20 9.99 1va2A11 TRP 571 HE3 0.00 -0.22 -0.04 -0.04 7.59 7.30 1va2A11 TRP 571 HZ2 -0.03 0.10 0.01 -0.04 7.44 7.49 1va2A11 TRP 571 HZ3 0.01 -0.04 -0.00 -0.04 7.13 7.06 1va2A11 TRP 571 HH2 -0.01 0.03 -0.01 -0.04 7.19 7.16 1va2A11 SER 572 H 0.00 0.10 0.10 -0.55 8.46 8.11 1va2A11 SER 572 HA 0.07 0.12 0.40 -0.75 4.49 4.33 1va2A11 SER 572 HB2 0.07 -0.05 0.12 -0.04 3.95 4.05 1va2A11 SER 572 HB3 0.08 0.05 -0.01 -0.04 3.93 4.01 1va2A11 TYR 573 H 0.26 0.03 -0.31 -0.55 8.29 7.71 1va2A11 TYR 573 HA 0.10 0.10 0.40 -0.75 4.56 4.41 1va2A11 TYR 573 HB2 0.06 -0.02 -0.38 -0.04 3.06 2.68 1va2A11 TYR 573 HB3 0.08 0.01 0.12 -0.04 2.98 3.14 1va2A11 TYR 573 HD2 0.05 0.17 0.06 -0.04 7.15 7.39 1va2A11 TYR 573 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.83 1va2A11 CYS 574 H 0.10 0.15 -0.07 -0.55 8.50 8.13 1va2A11 CYS 574 HA 0.24 0.25 0.81 -0.75 4.58 5.13 1va2A11 CYS 574 HB2 0.34 -0.05 -0.04 -0.04 2.97 3.19 1va2A11 CYS 574 HB3 0.23 -0.02 0.08 -0.04 2.97 3.23 1va2A11 GLY 575 H -0.01 0.03 0.07 -0.55 8.43 7.98 1va2A11 GLY 575 HA2 -0.09 0.02 0.28 -0.51 4.01 3.71 1va2A11 GLY 575 HA3 -0.08 0.13 0.43 -0.51 4.01 3.97 1va2A11 LYS 576 H 0.00 0.10 -0.02 -0.55 8.42 7.95 1va2A11 LYS 576 HA -0.18 0.12 0.72 -0.75 4.32 4.23 1va2A11 LYS 576 HB2 -0.08 -0.06 -0.26 -0.04 1.87 1.43 1va2A11 LYS 576 HB3 -0.56 -0.01 -0.07 -0.04 1.79 1.11 1va2A11 LYS 576 HG2 -0.28 -0.02 0.06 -0.04 1.46 1.19 1va2A11 LYS 576 HG3 -0.13 0.24 0.03 -0.04 1.46 1.56 1va2A11 LYS 576 HD2 -0.06 0.06 -0.09 -0.04 1.69 1.56 1va2A11 LYS 576 HD3 -0.18 -0.07 -0.06 -0.04 1.68 1.33 1va2A11 LYS 576 HE2 -0.13 -0.00 0.01 -0.04 2.99 2.82 1va2A11 LYS 576 HE3 -0.06 0.02 -0.00 -0.04 2.99 2.90 1va2A11 ARG 577 H -0.24 0.15 0.13 -0.55 8.46 7.94 1va2A11 ARG 577 HA -0.00 0.09 0.81 -0.75 4.34 4.48 1va2A11 ARG 577 HB2 -0.10 -0.04 0.12 -0.04 1.90 1.84 1va2A11 ARG 577 HB3 -0.05 0.11 0.04 -0.04 1.80 1.85 1va2A11 ARG 577 HG2 0.04 -0.01 0.04 -0.04 1.67 1.69 1va2A11 ARG 577 HG3 -0.02 -0.05 -0.02 -0.04 1.67 1.54 1va2A11 ARG 577 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.20 1va2A11 ARG 577 HD3 0.03 0.15 0.05 -0.04 3.22 3.40 1va2A11 PHE 578 H 0.21 0.72 0.45 -0.55 8.34 9.17 1va2A11 PHE 578 HA -0.04 0.14 0.86 -0.75 4.62 4.82 1va2A11 PHE 578 HB2 0.05 0.05 -0.13 -0.04 3.15 3.08 1va2A11 PHE 578 HB3 -0.06 -0.19 0.11 -0.04 3.06 2.88 1va2A11 PHE 578 HD2 -0.10 -0.03 -0.05 -0.04 7.28 7.06 1va2A11 PHE 578 HE2 -0.38 0.02 -0.03 -0.04 7.38 6.95 1va2A11 PHE 578 HZ -1.94 0.03 -0.10 -0.04 7.32 5.26 1va2A11 THR 579 H 0.11 0.07 0.20 -0.55 8.28 8.11 1va2A11 THR 579 HA 0.23 0.27 0.90 -0.75 4.39 5.03 1va2A11 THR 579 HB 0.01 -0.04 0.07 -0.04 4.32 4.31 1va2A11 THR 579 HG23 0.04 0.01 0.06 -0.04 1.22 1.29 1va2A11 ARG 580 H -0.06 0.04 0.11 -0.55 8.46 8.00 1va2A11 ARG 580 HA -0.83 0.25 0.81 -0.75 4.34 3.82 1va2A11 ARG 580 HB2 -0.13 -0.05 0.07 -0.04 1.90 1.75 1va2A11 ARG 580 HB3 -0.21 -0.07 0.06 -0.04 1.80 1.54 1va2A11 ARG 580 HG2 -0.18 0.34 -0.41 -0.04 1.67 1.38 1va2A11 ARG 580 HG3 -0.09 0.01 -0.13 -0.04 1.67 1.42 1va2A11 ARG 580 HD2 -0.10 -0.04 0.01 -0.04 3.22 3.04 1va2A11 ARG 580 HD3 -0.15 0.02 0.06 -0.04 3.22 3.11 1va2A11 SER 581 H -0.70 0.29 0.11 -0.55 8.46 7.61 1va2A11 SER 581 HA -0.11 0.09 0.35 -0.75 4.49 4.06 1va2A11 SER 581 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 1va2A11 SER 581 HB3 0.03 0.10 0.09 -0.04 3.93 4.11 1va2A11 ASP 582 H -0.16 0.11 -0.21 -0.55 8.40 7.58 1va2A11 ASP 582 HA -0.06 0.10 0.33 -0.75 4.63 4.24 1va2A11 ASP 582 HB2 -0.09 -0.04 0.05 -0.04 2.71 2.59 1va2A11 ASP 582 HB3 -0.05 0.07 -0.08 -0.04 2.70 2.60 1va2A11 GLU 583 H -0.12 0.22 -0.46 -0.55 8.60 7.70 1va2A11 GLU 583 HA -0.02 0.07 0.40 -0.75 4.29 3.99 1va2A11 GLU 583 HB2 0.02 -0.03 0.17 -0.04 2.09 2.22 1va2A11 GLU 583 HB3 -0.04 0.02 0.07 -0.04 1.99 2.01 1va2A11 GLU 583 HG2 0.29 0.01 0.05 -0.04 2.34 2.65 1va2A11 GLU 583 HG3 0.25 0.01 -0.03 -0.04 2.34 2.53 1va2A11 LEU 584 H -0.36 0.27 -0.09 -0.55 8.37 7.64 1va2A11 LEU 584 HA -0.47 0.00 0.35 -0.75 4.35 3.48 1va2A11 LEU 584 HB2 -0.21 0.17 0.10 -0.04 1.64 1.66 1va2A11 LEU 584 HB3 -0.22 -0.00 -0.00 -0.04 1.64 1.37 1va2A11 LEU 584 HG -1.33 -0.01 -0.03 -0.04 1.64 0.23 1va2A11 LEU 584 HD13 -0.51 -0.01 -0.13 -0.04 0.93 0.24 1va2A11 LEU 584 HD23 -0.07 -0.04 -0.27 -0.04 0.89 0.48 1va2A11 GLN 585 H -0.11 0.31 -0.49 -0.55 8.47 7.64 1va2A11 GLN 585 HA -0.02 0.04 0.39 -0.75 4.36 4.01 1va2A11 GLN 585 HB2 -0.04 0.12 0.19 -0.04 2.15 2.38 1va2A11 GLN 585 HB3 -0.02 0.02 -0.01 -0.04 2.02 1.97 1va2A11 GLN 585 HG2 -0.00 0.01 0.00 -0.04 2.40 2.37 1va2A11 GLN 585 HG3 0.00 -0.02 -0.00 -0.04 2.39 2.33 1va2A11 GLN 585 HE21 -0.01 -0.05 -0.08 -0.04 6.97 6.80 1va2A11 GLN 585 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 1va2A11 ARG 586 H -0.04 0.47 0.05 -0.55 8.46 8.39 1va2A11 ARG 586 HA -0.02 0.08 0.52 -0.75 4.34 4.17 1va2A11 ARG 586 HB2 -0.01 0.00 0.05 -0.04 1.90 1.90 1va2A11 ARG 586 HB3 -0.02 -0.02 0.11 -0.04 1.80 1.83 1va2A11 ARG 586 HG2 -0.01 0.06 0.17 -0.04 1.67 1.84 1va2A11 ARG 586 HG3 0.02 0.07 0.02 -0.04 1.67 1.74 1va2A11 ARG 586 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1va2A11 ARG 586 HD3 -0.00 -0.06 -0.03 -0.04 3.22 3.09 1va2A11 HIS 587 H 0.01 1.03 0.09 -0.55 8.41 9.00 1va2A11 HIS 587 HA -0.08 0.07 0.41 -0.75 4.63 4.27 1va2A11 HIS 587 HB2 0.05 -0.02 0.01 -0.04 3.26 3.27 1va2A11 HIS 587 HB3 -0.14 0.14 -0.08 -0.04 3.20 3.08 1va2A11 HIS 587 HD2 -0.54 -0.07 0.03 -0.04 6.97 6.34 1va2A11 HIS 587 HE1 -0.34 0.03 -0.10 -0.04 7.75 7.30 1va2A11 LYS 588 H -0.23 0.51 -0.08 -0.55 8.42 8.06 1va2A11 LYS 588 HA -0.75 -0.03 0.39 -0.75 4.32 3.17 1va2A11 LYS 588 HB2 -0.75 -0.13 0.12 -0.04 1.87 1.07 1va2A11 LYS 588 HB3 -0.50 0.01 0.22 -0.04 1.79 1.48 1va2A11 LYS 588 HG2 0.01 -0.11 0.04 -0.04 1.46 1.35 1va2A11 LYS 588 HG3 -0.05 0.22 0.07 -0.04 1.46 1.66 1va2A11 LYS 588 HD2 0.17 0.03 -0.36 -0.04 1.69 1.49 1va2A11 LYS 588 HD3 0.58 -0.10 -0.05 -0.04 1.68 2.08 1va2A11 LYS 588 HE2 0.17 -0.05 -0.02 -0.04 2.99 3.05 1va2A11 LYS 588 HE3 0.10 0.04 0.00 -0.04 2.99 3.08 1va2A11 ARG 589 H -0.12 0.18 -0.79 -0.55 8.46 7.18 1va2A11 ARG 589 HA 0.02 -0.04 0.39 -0.75 4.34 3.95 1va2A11 ARG 589 HB2 -0.03 0.03 0.35 -0.04 1.90 2.21 1va2A11 ARG 589 HB3 -0.03 0.03 0.04 -0.04 1.80 1.80 1va2A11 ARG 589 HG2 -0.00 -0.08 0.05 -0.04 1.67 1.59 1va2A11 ARG 589 HG3 0.01 -0.04 0.10 -0.04 1.67 1.69 1va2A11 ARG 589 HD2 0.02 -0.10 0.06 -0.04 3.22 3.16 1va2A11 ARG 589 HD3 0.02 0.06 0.10 -0.04 3.22 3.36 1va2A11 THR 590 H -0.15 0.50 -0.54 -0.55 8.28 7.54 1va2A11 THR 590 HA -0.02 0.16 0.84 -0.75 4.39 4.61 1va2A11 THR 590 HB -0.08 -0.04 0.19 -0.04 4.32 4.34 1va2A11 THR 590 HG23 -0.02 -0.01 0.00 -0.04 1.22 1.15 1va2A11 HIS 591 H -0.02 0.63 -0.22 -0.55 8.41 8.26 1va2A11 HIS 591 HA -0.13 0.09 0.69 -0.75 4.63 4.52 1va2A11 HIS 591 HB2 -0.47 0.08 0.30 -0.04 3.26 3.14 1va2A11 HIS 591 HB3 0.22 -0.06 0.07 -0.04 3.20 3.38 1va2A11 HIS 591 HD2 -1.51 -0.07 -0.03 -0.04 6.97 5.32 1va2A11 HIS 591 HE1 0.06 0.04 -0.02 -0.04 7.75 7.79 1va2A11 THR 592 H 0.21 0.27 0.13 -0.55 8.28 8.34 1va2A11 THR 592 HA 0.14 0.21 0.82 -0.75 4.39 4.80 1va2A11 THR 592 HB 0.21 0.02 -0.08 -0.04 4.32 4.42 1va2A11 THR 592 HG23 0.20 0.01 -0.03 -0.04 1.22 1.36 1va2A11 GLY 593 H 0.07 0.14 0.06 -0.55 8.43 8.15 1va2A11 GLY 593 HA2 0.04 0.18 0.58 -0.51 4.01 4.30 1va2A11 GLY 593 HA3 0.04 0.00 0.40 -0.51 4.01 3.94 1va2A11 GLU 594 H 0.06 0.59 -0.30 -0.55 8.60 8.40 1va2A11 GLU 594 HA 0.03 0.03 0.47 -0.75 4.29 4.07 1va2A11 GLU 594 HB2 0.03 -0.09 -0.43 -0.04 2.09 1.55 1va2A11 GLU 594 HB3 0.03 -0.02 -0.12 -0.04 1.99 1.83 1va2A11 GLU 594 HG2 0.01 -0.02 0.07 -0.04 2.34 2.37 1va2A11 GLU 594 HG3 0.01 0.20 0.19 -0.04 2.34 2.70 1va2A11 LYS 595 H 0.03 0.19 0.03 -0.55 8.42 8.12 1va2A11 LYS 595 HA 0.05 0.30 0.78 -0.75 4.32 4.70 1va2A11 LYS 595 HB2 0.03 0.01 0.08 -0.04 1.87 1.94 1va2A11 LYS 595 HB3 0.03 0.11 -0.02 -0.04 1.79 1.86 1va2A11 LYS 595 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 1va2A11 LYS 595 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 1va2A11 LYS 595 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1va2A11 LYS 595 HD3 0.01 0.02 0.02 -0.04 1.68 1.70 1va2A11 LYS 595 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1va2A11 LYS 595 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96