============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 3 0.900 37.266 36.989 36.252 -99.200 -91.000 HIS 7 0.900 37.685 30.493 31.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv9H1 GLU 685 HA -0.16 -0.16 0.23 -0.75 4.29 3.45 1xv9H1 GLU 685 HB2 -0.96 -0.07 -0.04 -0.04 2.09 0.97 1xv9H1 GLU 685 HB3 -0.15 0.01 0.04 -0.04 1.99 1.86 1xv9H1 GLU 685 HG2 -0.14 0.01 0.04 -0.04 2.34 2.22 1xv9H1 GLU 685 HG3 -0.31 0.03 -0.10 -0.04 2.34 1.91 1xv9H1 ARG 686 H -0.15 -0.13 0.16 -0.55 8.46 7.78 1xv9H1 ARG 686 HA -0.07 0.29 0.87 -0.75 4.34 4.67 1xv9H1 ARG 686 HB2 0.04 0.03 0.03 -0.04 1.90 1.96 1xv9H1 ARG 686 HB3 -0.02 0.09 -0.03 -0.04 1.80 1.80 1xv9H1 ARG 686 HG2 0.00 -0.10 0.17 -0.04 1.67 1.70 1xv9H1 ARG 686 HG3 0.04 -0.23 -0.05 -0.04 1.67 1.38 1xv9H1 ARG 686 HD2 0.02 0.08 -0.00 -0.04 3.22 3.27 1xv9H1 ARG 686 HD3 0.01 0.05 0.02 -0.04 3.22 3.26 1xv9H1 HIS 687 H 0.02 -0.05 0.16 -0.55 8.41 8.00 1xv9H1 HIS 687 HA -0.06 -0.03 0.37 -0.75 4.63 4.16 1xv9H1 HIS 687 HB2 -0.21 0.25 -0.10 -0.04 3.26 3.16 1xv9H1 HIS 687 HB3 -0.14 -0.06 0.15 -0.04 3.20 3.11 1xv9H1 HIS 687 HD2 -0.03 -0.06 0.09 -0.04 6.97 6.92 1xv9H1 HIS 687 HE1 -0.03 0.05 -0.04 -0.04 7.75 7.68 1xv9H1 LYS 688 H 0.06 0.07 -0.04 -0.55 8.42 7.95 1xv9H1 LYS 688 HA 0.24 0.21 0.41 -0.75 4.32 4.42 1xv9H1 ILE 689 H 0.03 0.06 -0.05 -0.55 8.25 7.74 1xv9H1 ILE 689 HA 0.03 0.09 0.33 -0.75 4.18 3.87 1xv9H1 ILE 689 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 1xv9H1 ILE 689 HG12 0.00 0.03 -0.09 -0.04 1.49 1.39 1xv9H1 ILE 689 HG13 0.01 0.01 0.05 -0.04 1.21 1.24 1xv9H1 ILE 689 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 1xv9H1 ILE 689 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 1xv9H1 LEU 690 H -0.03 0.04 -0.43 -0.55 8.37 7.41 1xv9H1 LEU 690 HA -0.02 0.04 0.36 -0.75 4.35 3.98 1xv9H1 LEU 690 HB2 -0.11 0.17 0.10 -0.04 1.64 1.77 1xv9H1 LEU 690 HB3 -0.06 0.05 -0.02 -0.04 1.64 1.57 1xv9H1 LEU 690 HG -0.08 -0.15 -0.02 -0.04 1.64 1.35 1xv9H1 LEU 690 HD13 -0.21 0.01 0.01 -0.04 0.93 0.69 1xv9H1 LEU 690 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.77 1xv9H1 HIS 691 H -0.08 0.35 -0.05 -0.55 8.41 8.09 1xv9H1 HIS 691 HA 0.02 0.04 0.32 -0.75 4.63 4.26 1xv9H1 HIS 691 HB2 0.02 0.18 0.24 -0.04 3.26 3.67 1xv9H1 HIS 691 HB3 0.01 -0.03 -0.02 -0.04 3.20 3.12 1xv9H1 HIS 691 HD2 0.02 0.00 0.05 -0.04 6.97 7.00 1xv9H1 HIS 691 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73 1xv9H1 ARG 692 H 0.11 0.39 -0.33 -0.55 8.46 8.08 1xv9H1 ARG 692 HA 0.05 -0.04 0.29 -0.75 4.34 3.89 1xv9H1 ARG 692 HB2 0.04 -0.07 0.08 -0.04 1.90 1.92 1xv9H1 ARG 692 HB3 0.04 0.35 0.19 -0.04 1.80 2.33 1xv9H1 ARG 692 HG2 0.02 -0.00 -0.14 -0.04 1.67 1.50 1xv9H1 ARG 692 HG3 0.02 -0.04 -0.04 -0.04 1.67 1.56 1xv9H1 ARG 692 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.15 1xv9H1 ARG 692 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 1xv9H1 LEU 693 H 0.03 0.31 -0.01 -0.55 8.37 8.15 1xv9H1 LEU 693 HA 0.02 -0.02 0.48 -0.75 4.35 4.07 1xv9H1 LEU 693 HB2 0.01 0.07 0.10 -0.04 1.64 1.77 1xv9H1 LEU 693 HB3 0.01 -0.05 0.10 -0.04 1.64 1.65 1xv9H1 LEU 693 HG 0.01 0.08 0.09 -0.04 1.64 1.79 1xv9H1 LEU 693 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1xv9H1 LEU 693 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1xv9H1 LEU 694 H 0.04 0.57 -0.31 -0.55 8.37 8.13 1xv9H1 LEU 694 HA 0.02 0.10 0.78 -0.75 4.35 4.49 1xv9H1 LEU 694 HB2 0.06 0.03 0.09 -0.04 1.64 1.79 1xv9H1 LEU 694 HB3 0.04 -0.04 0.14 -0.04 1.64 1.74 1xv9H1 LEU 694 HG 0.01 0.03 -0.10 -0.04 1.64 1.54 1xv9H1 LEU 694 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1xv9H1 LEU 694 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 1xv9H1 GLN 695 H 0.02 0.16 -0.41 -0.55 8.47 7.70 1xv9H1 GLN 695 HA 0.02 0.12 0.73 -0.75 4.36 4.48 1xv9H1 GLN 695 HB2 0.02 0.00 0.10 -0.04 2.15 2.23 1xv9H1 GLN 695 HB3 0.01 -0.08 0.00 -0.04 2.02 1.91 1xv9H1 GLN 695 HG2 0.05 0.36 -0.52 -0.04 2.40 2.24 1xv9H1 GLN 695 HG3 0.02 -0.13 -0.12 -0.04 2.39 2.12 1xv9H1 GLN 695 HE21 -0.00 -0.09 0.03 -0.04 6.97 6.87 1xv9H1 GLN 695 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.58 1xv9H1 GLU 696 H 0.01 0.19 0.06 -0.55 8.60 8.32 1xv9H1 GLU 696 HA 0.01 0.20 0.56 -0.75 4.29 4.30 1xv9H1 GLU 696 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1xv9H1 GLU 696 HB3 0.01 0.00 0.09 -0.04 1.99 2.04 1xv9H1 GLU 696 HG2 0.00 0.03 -0.06 -0.04 2.34 2.28 1xv9H1 GLU 696 HG3 0.01 0.01 -0.01 -0.04 2.34 2.30