============================================================================= 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 1 0.900 0.649 -17.725 10.599 -99.200 -91.000 HIS 5 0.900 -4.220 -18.042 7.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kwyB1 HIS 687 HA 0.06 -0.05 0.19 -0.75 4.63 4.07 3kwyB1 HIS 687 HB2 0.19 -0.03 0.16 -0.04 3.26 3.54 3kwyB1 HIS 687 HB3 0.06 -0.03 0.07 -0.04 3.20 3.27 3kwyB1 HIS 687 HD2 0.03 -0.00 0.04 -0.04 6.97 6.99 3kwyB1 HIS 687 HE1 0.06 0.03 0.01 -0.04 7.75 7.80 3kwyB1 LYS 688 H 0.06 0.17 0.11 -0.55 8.42 8.20 3kwyB1 LYS 688 HA 0.06 0.09 0.22 -0.75 4.32 3.94 3kwyB1 LYS 688 HB2 0.02 0.03 0.03 -0.04 1.87 1.90 3kwyB1 LYS 688 HB3 -0.01 0.07 0.11 -0.04 1.79 1.92 3kwyB1 LYS 688 HG2 0.02 0.02 0.13 -0.04 1.46 1.59 3kwyB1 LYS 688 HG3 0.04 -0.10 0.07 -0.04 1.46 1.43 3kwyB1 LYS 688 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 3kwyB1 LYS 688 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 3kwyB1 LYS 688 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 3kwyB1 LYS 688 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 3kwyB1 ILE 689 H 0.07 0.10 -0.04 -0.55 8.25 7.83 3kwyB1 ILE 689 HA 0.04 0.09 0.41 -0.75 4.18 3.97 3kwyB1 ILE 689 HB 0.04 -0.03 0.08 -0.04 1.89 1.95 3kwyB1 ILE 689 HG12 0.02 0.05 0.03 -0.04 1.49 1.56 3kwyB1 ILE 689 HG13 0.03 -0.09 0.07 -0.04 1.21 1.18 3kwyB1 ILE 689 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 3kwyB1 ILE 689 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 3kwyB1 LEU 690 H 0.08 0.11 -0.16 -0.55 8.37 7.84 3kwyB1 LEU 690 HA 0.01 0.06 0.37 -0.75 4.35 4.04 3kwyB1 LEU 690 HB2 0.00 -0.03 0.07 -0.04 1.64 1.64 3kwyB1 LEU 690 HB3 0.02 0.10 0.07 -0.04 1.64 1.79 3kwyB1 LEU 690 HG -0.10 0.03 -0.17 -0.04 1.64 1.36 3kwyB1 LEU 690 HD13 -0.04 -0.00 0.02 -0.04 0.93 0.87 3kwyB1 LEU 690 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.75 3kwyB1 HIS 691 H 0.19 0.42 -0.15 -0.55 8.41 8.31 3kwyB1 HIS 691 HA 0.03 0.04 0.44 -0.75 4.63 4.38 3kwyB1 HIS 691 HB2 0.03 0.08 0.13 -0.04 3.26 3.46 3kwyB1 HIS 691 HB3 0.02 -0.02 -0.05 -0.04 3.20 3.11 3kwyB1 HIS 691 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.92 3kwyB1 HIS 691 HE1 0.12 -0.01 -0.01 -0.04 7.75 7.81 3kwyB1 ARG 692 H 0.11 0.67 0.01 -0.55 8.46 8.70 3kwyB1 ARG 692 HA 0.05 0.00 0.40 -0.75 4.34 4.04 3kwyB1 ARG 692 HB2 0.04 0.09 0.16 -0.04 1.90 2.15 3kwyB1 ARG 692 HB3 0.03 -0.04 0.02 -0.04 1.80 1.77 3kwyB1 ARG 692 HG2 0.03 -0.03 0.04 -0.04 1.67 1.66 3kwyB1 ARG 692 HG3 0.05 0.05 0.11 -0.04 1.67 1.83 3kwyB1 ARG 692 HD2 0.03 -0.04 -0.19 -0.04 3.22 2.99 3kwyB1 ARG 692 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 3kwyB1 LEU 693 H 0.03 0.45 -0.24 -0.55 8.37 8.06 3kwyB1 LEU 693 HA 0.01 0.01 0.54 -0.75 4.35 4.15 3kwyB1 LEU 693 HB2 0.01 0.09 0.11 -0.04 1.64 1.80 3kwyB1 LEU 693 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 3kwyB1 LEU 693 HG 0.02 0.07 0.06 -0.04 1.64 1.75 3kwyB1 LEU 693 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 3kwyB1 LEU 693 HD23 0.01 -0.01 0.00 -0.04 0.89 0.84 3kwyB1 LEU 694 H 0.00 0.42 -0.13 -0.55 8.37 8.12 3kwyB1 LEU 694 HA -0.01 0.06 0.57 -0.75 4.35 4.22 3kwyB1 LEU 694 HB2 -0.05 0.07 0.18 -0.04 1.64 1.80 3kwyB1 LEU 694 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.55 3kwyB1 LEU 694 HG -0.04 0.09 0.05 -0.04 1.64 1.69 3kwyB1 LEU 694 HD13 -0.10 -0.03 -0.05 -0.04 0.93 0.71 3kwyB1 LEU 694 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 3kwyB1 GLN 695 H 0.03 0.42 -0.11 -0.55 8.47 8.26 3kwyB1 GLN 695 HA 0.02 0.03 0.50 -0.75 4.36 4.15 3kwyB1 GLN 695 HB2 0.04 -0.05 0.07 -0.04 2.15 2.16 3kwyB1 GLN 695 HB3 0.04 0.09 0.15 -0.04 2.02 2.26 3kwyB1 GLN 695 HG2 0.03 -0.05 -0.03 -0.04 2.40 2.30 3kwyB1 GLN 695 HG3 0.02 0.05 -0.42 -0.04 2.39 2.00 3kwyB1 GLN 695 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 3kwyB1 GLN 695 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.59 3kwyB1 ASP 696 H 0.02 0.34 -0.14 -0.55 8.40 8.07 3kwyB1 ASP 696 HA 0.01 0.12 -0.02 -0.75 4.63 3.98 3kwyB1 ASP 696 HB2 0.01 0.09 0.10 -0.04 2.71 2.87 3kwyB1 ASP 696 HB3 0.01 -0.09 0.09 -0.04 2.70 2.67