============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 4 0.900 -32.807 20.277 24.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zkyD1 LYS 688 HA 0.00 -0.07 0.25 -0.75 4.32 3.75 1zkyD1 LYS 688 HB2 -0.02 0.09 0.07 -0.04 1.87 1.97 1zkyD1 LYS 688 HB3 0.02 -0.02 0.09 -0.04 1.79 1.83 1zkyD1 LYS 688 HG2 0.06 -0.32 -0.12 -0.04 1.46 1.04 1zkyD1 LYS 688 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 1zkyD1 LYS 688 HD2 0.06 0.03 0.01 -0.04 1.69 1.75 1zkyD1 LYS 688 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 1zkyD1 LYS 688 HE2 0.01 0.00 0.02 -0.04 2.99 2.99 1zkyD1 LYS 688 HE3 0.00 0.03 0.03 -0.04 2.99 3.00 1zkyD1 ILE 689 H 0.02 0.15 0.11 -0.55 8.25 7.98 1zkyD1 ILE 689 HA 0.03 0.12 0.37 -0.75 4.18 3.94 1zkyD1 ILE 689 HB 0.02 -0.04 0.16 -0.04 1.89 1.98 1zkyD1 ILE 689 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 1zkyD1 ILE 689 HG13 0.01 0.04 0.04 -0.04 1.21 1.26 1zkyD1 ILE 689 HG23 0.01 0.02 -0.13 -0.04 0.93 0.79 1zkyD1 ILE 689 HD13 0.01 0.00 0.04 -0.04 0.88 0.89 1zkyD1 LEU 690 H 0.03 0.09 -0.08 -0.55 8.37 7.87 1zkyD1 LEU 690 HA 0.02 0.08 0.34 -0.75 4.35 4.04 1zkyD1 LEU 690 HB2 0.02 0.02 0.09 -0.04 1.64 1.72 1zkyD1 LEU 690 HB3 0.04 -0.05 0.07 -0.04 1.64 1.66 1zkyD1 LEU 690 HG 0.02 0.04 -0.25 -0.04 1.64 1.41 1zkyD1 LEU 690 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1zkyD1 LEU 690 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1zkyD1 HIS 691 H 0.13 0.04 -0.33 -0.55 8.41 7.71 1zkyD1 HIS 691 HA 0.00 0.02 0.34 -0.75 4.63 4.24 1zkyD1 HIS 691 HB2 0.00 -0.08 0.08 -0.04 3.26 3.22 1zkyD1 HIS 691 HB3 0.00 0.32 0.13 -0.04 3.20 3.61 1zkyD1 HIS 691 HD2 0.00 -0.03 0.01 -0.04 6.97 6.90 1zkyD1 HIS 691 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 1zkyD1 ARG 692 H 0.13 0.41 -0.16 -0.55 8.46 8.29 1zkyD1 ARG 692 HA 0.11 0.03 0.37 -0.75 4.34 4.10 1zkyD1 ARG 692 HB2 0.09 0.02 0.07 -0.04 1.90 2.03 1zkyD1 ARG 692 HB3 0.05 0.04 0.14 -0.04 1.80 2.00 1zkyD1 ARG 692 HG2 0.03 -0.00 -0.18 -0.04 1.67 1.47 1zkyD1 ARG 692 HG3 0.04 -0.03 0.01 -0.04 1.67 1.66 1zkyD1 ARG 692 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 1zkyD1 ARG 692 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.16 1zkyD1 LEU 693 H 0.03 0.63 0.02 -0.55 8.37 8.50 1zkyD1 LEU 693 HA 0.01 -0.01 0.46 -0.75 4.35 4.05 1zkyD1 LEU 693 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 1zkyD1 LEU 693 HB3 0.00 -0.02 0.00 -0.04 1.64 1.58 1zkyD1 LEU 693 HG 0.02 0.13 0.04 -0.04 1.64 1.78 1zkyD1 LEU 693 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 1zkyD1 LEU 693 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 1zkyD1 LEU 694 H -0.02 0.54 -0.21 -0.55 8.37 8.13 1zkyD1 LEU 694 HA -0.03 0.02 0.48 -0.75 4.35 4.07 1zkyD1 LEU 694 HB2 -0.09 0.15 0.14 -0.04 1.64 1.80 1zkyD1 LEU 694 HB3 -0.08 -0.05 -0.02 -0.04 1.64 1.46 1zkyD1 LEU 694 HG -0.02 -0.01 0.00 -0.04 1.64 1.57 1zkyD1 LEU 694 HD13 -0.03 -0.04 -0.09 -0.04 0.93 0.72 1zkyD1 LEU 694 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 1zkyD1 GLN 695 H -0.06 0.30 -0.16 -0.55 8.47 8.00 1zkyD1 GLN 695 HA -0.04 0.15 0.81 -0.75 4.36 4.53 1zkyD1 GLN 695 HB2 -0.04 -0.07 0.12 -0.04 2.15 2.13 1zkyD1 GLN 695 HB3 -0.12 -0.03 0.05 -0.04 2.02 1.89 1zkyD1 GLN 695 HG2 -0.01 0.07 0.08 -0.04 2.40 2.50 1zkyD1 GLN 695 HG3 0.00 0.02 -0.22 -0.04 2.39 2.15 1zkyD1 GLN 695 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.89 1zkyD1 GLN 695 HE22 0.02 0.01 -0.06 -0.04 7.69 7.61 1zkyD1 ASP 696 H -0.01 0.30 -0.32 -0.55 8.40 7.82 1zkyD1 ASP 696 HA -0.00 0.09 0.42 -0.75 4.63 4.39 1zkyD1 ASP 696 HB2 0.00 0.10 0.13 -0.04 2.71 2.90 1zkyD1 ASP 696 HB3 0.00 -0.07 0.06 -0.04 2.70 2.65