============================================================================= 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 -0.823 18.739 10.154 -99.200 -91.000 HIS 5 0.900 4.348 18.533 6.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p1uB1 HIS 687 HA 0.06 -0.05 0.21 -0.75 4.63 4.09 2p1uB1 HIS 687 HB2 0.11 -0.04 0.17 -0.04 3.26 3.46 2p1uB1 HIS 687 HB3 0.04 -0.04 0.07 -0.04 3.20 3.22 2p1uB1 HIS 687 HD2 0.09 0.01 0.02 -0.04 6.97 7.04 2p1uB1 HIS 687 HE1 0.02 0.02 0.02 -0.04 7.75 7.77 2p1uB1 LYS 688 H 0.08 0.14 0.11 -0.55 8.42 8.20 2p1uB1 LYS 688 HA 0.09 0.12 0.22 -0.75 4.32 4.00 2p1uB1 LYS 688 HB2 0.03 0.04 0.06 -0.04 1.87 1.95 2p1uB1 LYS 688 HB3 0.02 0.06 0.11 -0.04 1.79 1.93 2p1uB1 LYS 688 HG2 0.04 -0.04 0.11 -0.04 1.46 1.53 2p1uB1 LYS 688 HG3 0.04 0.01 -0.06 -0.04 1.46 1.41 2p1uB1 LYS 688 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2p1uB1 LYS 688 HD3 0.01 0.03 0.03 -0.04 1.68 1.70 2p1uB1 LYS 688 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2p1uB1 LYS 688 HE3 0.02 -0.02 0.03 -0.04 2.99 2.97 2p1uB1 ILE 689 H 0.07 0.08 -0.06 -0.55 8.25 7.80 2p1uB1 ILE 689 HA 0.04 0.12 0.35 -0.75 4.18 3.93 2p1uB1 ILE 689 HB 0.04 -0.03 0.07 -0.04 1.89 1.93 2p1uB1 ILE 689 HG12 0.02 0.06 0.02 -0.04 1.49 1.55 2p1uB1 ILE 689 HG13 0.04 -0.09 0.06 -0.04 1.21 1.18 2p1uB1 ILE 689 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 2p1uB1 ILE 689 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 2p1uB1 LEU 690 H 0.06 0.08 -0.17 -0.55 8.37 7.79 2p1uB1 LEU 690 HA -0.01 0.07 0.39 -0.75 4.35 4.05 2p1uB1 LEU 690 HB2 -0.02 -0.04 0.07 -0.04 1.64 1.61 2p1uB1 LEU 690 HB3 -0.04 0.09 0.08 -0.04 1.64 1.73 2p1uB1 LEU 690 HG -0.13 0.03 -0.17 -0.04 1.64 1.33 2p1uB1 LEU 690 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.85 2p1uB1 LEU 690 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.73 2p1uB1 HIS 691 H 0.12 0.42 -0.08 -0.55 8.41 8.32 2p1uB1 HIS 691 HA 0.02 0.02 0.46 -0.75 4.63 4.38 2p1uB1 HIS 691 HB2 0.03 0.10 0.10 -0.04 3.26 3.45 2p1uB1 HIS 691 HB3 0.02 -0.02 -0.03 -0.04 3.20 3.13 2p1uB1 HIS 691 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 2p1uB1 HIS 691 HE1 0.09 -0.00 -0.00 -0.04 7.75 7.78 2p1uB1 ARG 692 H 0.11 0.46 -0.22 -0.55 8.46 8.25 2p1uB1 ARG 692 HA 0.05 -0.00 0.40 -0.75 4.34 4.03 2p1uB1 ARG 692 HB2 0.04 0.08 0.21 -0.04 1.90 2.19 2p1uB1 ARG 692 HB3 0.03 -0.00 0.01 -0.04 1.80 1.79 2p1uB1 ARG 692 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 2p1uB1 ARG 692 HG3 0.05 0.03 0.08 -0.04 1.67 1.78 2p1uB1 ARG 692 HD2 0.03 -0.04 -0.12 -0.04 3.22 3.06 2p1uB1 ARG 692 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2p1uB1 LEU 693 H 0.03 0.48 -0.06 -0.55 8.37 8.28 2p1uB1 LEU 693 HA 0.01 0.23 0.44 -0.75 4.35 4.28 2p1uB1 LEU 693 HB2 0.00 0.04 0.14 -0.04 1.64 1.78 2p1uB1 LEU 693 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 2p1uB1 LEU 693 HG 0.02 0.06 0.07 -0.04 1.64 1.74 2p1uB1 LEU 693 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.81 2p1uB1 LEU 693 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 2p1uB1 LEU 694 H 0.01 0.43 -0.18 -0.55 8.37 8.08 2p1uB1 LEU 694 HA -0.00 0.05 0.52 -0.75 4.35 4.16 2p1uB1 LEU 694 HB2 -0.01 0.09 0.14 -0.04 1.64 1.81 2p1uB1 LEU 694 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 2p1uB1 LEU 694 HG -0.03 0.03 0.01 -0.04 1.64 1.61 2p1uB1 LEU 694 HD13 -0.09 -0.03 -0.09 -0.04 0.93 0.69 2p1uB1 LEU 694 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2p1uB1 GLN 695 H 0.03 0.49 -0.08 -0.55 8.47 8.36 2p1uB1 GLN 695 HA 0.02 -0.00 0.54 -0.75 4.36 4.16 2p1uB1 GLN 695 HB2 0.05 -0.00 0.13 -0.04 2.15 2.28 2p1uB1 GLN 695 HB3 0.03 0.11 0.14 -0.04 2.02 2.26 2p1uB1 GLN 695 HG2 0.02 -0.05 -0.03 -0.04 2.40 2.30 2p1uB1 GLN 695 HG3 0.02 0.00 -0.19 -0.04 2.39 2.18 2p1uB1 GLN 695 HE21 0.02 -0.03 0.02 -0.04 6.97 6.93 2p1uB1 GLN 695 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2p1uB1 ASP 696 H 0.02 0.49 -0.28 -0.55 8.40 8.08 2p1uB1 ASP 696 HA 0.01 0.14 0.46 -0.75 4.63 4.48