============================================================================= 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 37.816 36.981 35.369 -99.200 -91.000 HIS 7 0.900 38.592 31.172 30.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvpH1 GLU 685 HA -0.20 -0.14 0.22 -0.75 4.29 3.41 1xvpH1 GLU 685 HB2 -0.95 -0.03 -0.02 -0.04 2.09 1.05 1xvpH1 GLU 685 HB3 -0.15 0.00 0.06 -0.04 1.99 1.86 1xvpH1 GLU 685 HG2 -0.11 0.01 0.06 -0.04 2.34 2.25 1xvpH1 GLU 685 HG3 -0.22 0.02 0.14 -0.04 2.34 2.24 1xvpH1 ARG 686 H -0.12 0.04 0.13 -0.55 8.46 7.95 1xvpH1 ARG 686 HA -0.12 0.25 0.68 -0.75 4.34 4.40 1xvpH1 ARG 686 HB2 -0.04 0.05 0.08 -0.04 1.90 1.95 1xvpH1 ARG 686 HB3 -0.05 0.06 0.09 -0.04 1.80 1.85 1xvpH1 ARG 686 HG2 -0.02 -0.09 0.10 -0.04 1.67 1.62 1xvpH1 ARG 686 HG3 -0.03 -0.20 -0.17 -0.04 1.67 1.23 1xvpH1 ARG 686 HD2 -0.01 0.06 0.01 -0.04 3.22 3.24 1xvpH1 ARG 686 HD3 -0.01 0.04 0.03 -0.04 3.22 3.24 1xvpH1 HIS 687 H 0.01 0.03 0.02 -0.55 8.41 7.94 1xvpH1 HIS 687 HA -0.09 -0.04 0.33 -0.75 4.63 4.08 1xvpH1 HIS 687 HB2 -0.22 0.22 -0.17 -0.04 3.26 3.05 1xvpH1 HIS 687 HB3 -0.15 -0.11 0.16 -0.04 3.20 3.06 1xvpH1 HIS 687 HD2 -0.04 -0.06 0.04 -0.04 6.97 6.86 1xvpH1 HIS 687 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.70 1xvpH1 LYS 688 H -0.03 0.05 -0.20 -0.55 8.42 7.70 1xvpH1 LYS 688 HA -0.10 0.19 0.36 -0.75 4.32 4.02 1xvpH1 ILE 689 H -0.03 -0.00 -0.25 -0.55 8.25 7.42 1xvpH1 ILE 689 HA -0.00 0.12 0.45 -0.75 4.18 4.00 1xvpH1 ILE 689 HB -0.02 -0.07 0.07 -0.04 1.89 1.84 1xvpH1 ILE 689 HG12 -0.00 0.04 0.03 -0.04 1.49 1.51 1xvpH1 ILE 689 HG13 -0.00 -0.02 -0.01 -0.04 1.21 1.14 1xvpH1 ILE 689 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 1xvpH1 ILE 689 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.84 1xvpH1 LEU 690 H -0.06 0.11 -0.13 -0.55 8.37 7.74 1xvpH1 LEU 690 HA -0.00 0.03 0.34 -0.75 4.35 3.97 1xvpH1 LEU 690 HB2 -0.05 0.10 0.13 -0.04 1.64 1.78 1xvpH1 LEU 690 HB3 0.02 0.04 -0.01 -0.04 1.64 1.65 1xvpH1 LEU 690 HG -0.11 -0.12 0.05 -0.04 1.64 1.43 1xvpH1 LEU 690 HD13 -0.21 0.02 0.02 -0.04 0.93 0.71 1xvpH1 LEU 690 HD23 -0.05 0.01 -0.00 -0.04 0.89 0.80 1xvpH1 HIS 691 H -0.05 0.28 -0.15 -0.55 8.41 7.95 1xvpH1 HIS 691 HA 0.02 0.05 0.30 -0.75 4.63 4.24 1xvpH1 HIS 691 HB2 0.02 0.10 0.06 -0.04 3.26 3.40 1xvpH1 HIS 691 HB3 0.01 0.01 -0.05 -0.04 3.20 3.14 1xvpH1 HIS 691 HD2 0.03 -0.07 -0.01 -0.04 6.97 6.88 1xvpH1 HIS 691 HE1 0.01 -0.01 0.00 -0.04 7.75 7.72 1xvpH1 ARG 692 H 0.09 0.22 -0.40 -0.55 8.46 7.82 1xvpH1 ARG 692 HA 0.05 -0.02 0.28 -0.75 4.34 3.90 1xvpH1 ARG 692 HB2 0.03 -0.01 0.13 -0.04 1.90 2.01 1xvpH1 ARG 692 HB3 0.03 0.19 0.19 -0.04 1.80 2.17 1xvpH1 ARG 692 HG2 0.02 -0.02 -0.13 -0.04 1.67 1.49 1xvpH1 ARG 692 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 1xvpH1 ARG 692 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1xvpH1 ARG 692 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1xvpH1 LEU 693 H 0.03 0.27 -0.04 -0.55 8.37 8.08 1xvpH1 LEU 693 HA 0.02 -0.02 0.42 -0.75 4.35 4.01 1xvpH1 LEU 693 HB2 0.02 0.07 0.09 -0.04 1.64 1.77 1xvpH1 LEU 693 HB3 0.01 -0.05 0.07 -0.04 1.64 1.62 1xvpH1 LEU 693 HG 0.01 0.09 0.09 -0.04 1.64 1.79 1xvpH1 LEU 693 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1xvpH1 LEU 693 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1xvpH1 LEU 694 H 0.05 0.45 -0.23 -0.55 8.37 8.09 1xvpH1 LEU 694 HA 0.02 0.02 0.53 -0.75 4.35 4.16 1xvpH1 LEU 694 HB2 0.06 0.05 0.13 -0.04 1.64 1.84 1xvpH1 LEU 694 HB3 0.02 -0.03 0.15 -0.04 1.64 1.75 1xvpH1 LEU 694 HG 0.04 0.02 -0.04 -0.04 1.64 1.62 1xvpH1 LEU 694 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 1xvpH1 LEU 694 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1xvpH1 GLN 695 H 0.01 0.34 -0.15 -0.55 8.47 8.12 1xvpH1 GLN 695 HA -0.00 0.14 0.81 -0.75 4.36 4.56 1xvpH1 GLN 695 HB2 0.01 -0.07 0.09 -0.04 2.15 2.14 1xvpH1 GLN 695 HB3 0.00 -0.09 -0.00 -0.04 2.02 1.89 1xvpH1 GLN 695 HG2 0.02 0.30 -0.60 -0.04 2.40 2.08 1xvpH1 GLN 695 HG3 0.02 -0.14 -0.11 -0.04 2.39 2.12 1xvpH1 GLN 695 HE21 -0.10 -0.12 0.01 -0.04 6.97 6.72 1xvpH1 GLN 695 HE22 0.00 -0.04 -0.13 -0.04 7.69 7.49 1xvpH1 GLU 696 H 0.01 0.17 0.09 -0.55 8.60 8.32 1xvpH1 GLU 696 HA 0.00 0.18 0.47 -0.75 4.29 4.19 1xvpH1 GLU 696 HB2 0.00 0.02 0.13 -0.04 2.09 2.21 1xvpH1 GLU 696 HB3 0.00 0.00 0.09 -0.04 1.99 2.04 1xvpH1 GLU 696 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1xvpH1 GLU 696 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29