============================================================================= 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 2 0.900 50.090 61.022 67.154 -99.200 -91.000 HIS 6 0.900 54.972 63.435 70.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvpF1 ARG 686 HA -0.08 -0.10 0.25 -0.75 4.34 3.65 1xvpF1 ARG 686 HB2 0.05 0.02 0.06 -0.04 1.90 1.98 1xvpF1 ARG 686 HB3 0.13 0.02 0.07 -0.04 1.80 1.98 1xvpF1 ARG 686 HG2 0.30 -0.04 -0.13 -0.04 1.67 1.76 1xvpF1 ARG 686 HG3 0.12 0.01 -0.01 -0.04 1.67 1.76 1xvpF1 ARG 686 HD2 0.34 -0.00 -0.12 -0.04 3.22 3.39 1xvpF1 ARG 686 HD3 0.25 0.01 -0.06 -0.04 3.22 3.38 1xvpF1 HIS 687 H -0.36 0.13 0.10 -0.55 8.41 7.73 1xvpF1 HIS 687 HA -0.04 -0.03 0.33 -0.75 4.63 4.13 1xvpF1 HIS 687 HB2 -0.29 0.18 -0.07 -0.04 3.26 3.03 1xvpF1 HIS 687 HB3 -0.33 -0.09 0.19 -0.04 3.20 2.92 1xvpF1 HIS 687 HD2 -0.08 -0.01 0.03 -0.04 6.97 6.87 1xvpF1 HIS 687 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 1xvpF1 LYS 688 H 0.04 0.12 -0.33 -0.55 8.42 7.70 1xvpF1 LYS 688 HA 0.17 0.17 0.35 -0.75 4.32 4.25 1xvpF1 ILE 689 H 0.03 0.10 -0.03 -0.55 8.25 7.79 1xvpF1 ILE 689 HA 0.04 0.11 0.39 -0.75 4.18 3.97 1xvpF1 ILE 689 HB 0.01 -0.00 0.09 -0.04 1.89 1.95 1xvpF1 ILE 689 HG12 0.01 0.02 -0.00 -0.04 1.49 1.48 1xvpF1 ILE 689 HG13 0.02 0.02 0.06 -0.04 1.21 1.27 1xvpF1 ILE 689 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.75 1xvpF1 ILE 689 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1xvpF1 LEU 690 H 0.02 0.04 -0.40 -0.55 8.37 7.48 1xvpF1 LEU 690 HA -0.00 0.08 0.45 -0.75 4.35 4.13 1xvpF1 LEU 690 HB2 -0.05 0.03 0.12 -0.04 1.64 1.70 1xvpF1 LEU 690 HB3 -0.08 0.05 -0.02 -0.04 1.64 1.54 1xvpF1 LEU 690 HG 0.02 -0.09 -0.02 -0.04 1.64 1.51 1xvpF1 LEU 690 HD13 0.10 -0.00 0.01 -0.04 0.93 1.00 1xvpF1 LEU 690 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1xvpF1 HIS 691 H -0.04 0.63 0.03 -0.55 8.41 8.49 1xvpF1 HIS 691 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 1xvpF1 HIS 691 HB2 0.03 0.16 0.23 -0.04 3.26 3.64 1xvpF1 HIS 691 HB3 0.02 -0.04 0.03 -0.04 3.20 3.16 1xvpF1 HIS 691 HD2 0.07 0.09 -0.16 -0.04 6.97 6.93 1xvpF1 HIS 691 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 1xvpF1 ARG 692 H 0.12 0.51 -0.16 -0.55 8.46 8.38 1xvpF1 ARG 692 HA 0.05 -0.04 0.31 -0.75 4.34 3.91 1xvpF1 ARG 692 HB2 0.05 0.07 0.16 -0.04 1.90 2.15 1xvpF1 ARG 692 HB3 0.03 0.17 0.13 -0.04 1.80 2.09 1xvpF1 ARG 692 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 1xvpF1 ARG 692 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 1xvpF1 ARG 692 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.15 1xvpF1 ARG 692 HD3 0.03 -0.07 -0.03 -0.04 3.22 3.10 1xvpF1 LEU 693 H 0.03 0.40 -0.21 -0.55 8.37 8.05 1xvpF1 LEU 693 HA 0.02 0.03 0.46 -0.75 4.35 4.10 1xvpF1 LEU 693 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 1xvpF1 LEU 693 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 1xvpF1 LEU 693 HG 0.02 0.14 0.13 -0.04 1.64 1.89 1xvpF1 LEU 693 HD13 0.01 -0.05 -0.02 -0.04 0.93 0.82 1xvpF1 LEU 693 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1xvpF1 LEU 694 H 0.03 0.46 -0.07 -0.55 8.37 8.25 1xvpF1 LEU 694 HA 0.01 0.07 0.57 -0.75 4.35 4.25 1xvpF1 LEU 694 HB2 0.04 0.11 0.17 -0.04 1.64 1.92 1xvpF1 LEU 694 HB3 0.02 -0.04 -0.07 -0.04 1.64 1.52 1xvpF1 LEU 694 HG -0.00 -0.00 -0.01 -0.04 1.64 1.58 1xvpF1 LEU 694 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1xvpF1 LEU 694 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 1xvpF1 GLN 695 H 0.04 0.34 -0.01 -0.55 8.47 8.28 1xvpF1 GLN 695 HA 0.02 -0.06 0.34 -0.75 4.36 3.90 1xvpF1 GLN 695 HB2 0.02 0.07 0.04 -0.04 2.15 2.24 1xvpF1 GLN 695 HB3 0.01 -0.08 0.01 -0.04 2.02 1.92 1xvpF1 GLN 695 HG2 0.03 -0.05 0.08 -0.04 2.40 2.42 1xvpF1 GLN 695 HG3 0.03 0.23 0.05 -0.04 2.39 2.66 1xvpF1 GLN 695 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 1xvpF1 GLN 695 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1xvpF1 GLU 696 H 0.01 0.29 -0.25 -0.55 8.60 8.11 1xvpF1 GLU 696 HA 0.01 0.10 0.39 -0.75 4.29 4.04 1xvpF1 GLU 696 HB2 0.01 -0.06 -0.28 -0.04 2.09 1.71 1xvpF1 GLU 696 HB3 0.01 -0.11 0.04 -0.04 1.99 1.88 1xvpF1 GLU 696 HG2 0.01 0.43 0.29 -0.04 2.34 3.02 1xvpF1 GLU 696 HG3 0.00 -0.09 0.05 -0.04 2.34 2.27 1xvpF1 GLY 697 H 0.00 0.11 0.07 -0.55 8.43 8.07 1xvpF1 GLY 697 HA2 0.00 0.08 0.18 -0.51 4.01 3.76 1xvpF1 GLY 697 HA3 0.00 0.01 0.21 -0.51 4.01 3.72