============================================================================= 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 -24.641 -22.017 32.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b23D1 LYS 688 HA 0.02 0.03 0.19 -0.75 4.32 3.80 2b23D1 LYS 688 HB2 0.02 -0.10 0.12 -0.04 1.87 1.87 2b23D1 LYS 688 HB3 -0.00 0.09 0.08 -0.04 1.79 1.92 2b23D1 LYS 688 HG2 0.00 0.07 0.03 -0.04 1.46 1.52 2b23D1 LYS 688 HG3 0.05 -0.28 -0.08 -0.04 1.46 1.11 2b23D1 LYS 688 HD2 -0.01 0.07 0.02 -0.04 1.69 1.72 2b23D1 LYS 688 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 2b23D1 LYS 688 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 2b23D1 LYS 688 HE3 0.00 0.07 0.02 -0.04 2.99 3.04 2b23D1 ILE 689 H 0.02 0.16 0.12 -0.55 8.25 8.01 2b23D1 ILE 689 HA 0.03 0.13 0.28 -0.75 4.18 3.86 2b23D1 ILE 689 HB 0.02 -0.02 0.13 -0.04 1.89 1.98 2b23D1 ILE 689 HG12 0.01 0.05 0.03 -0.04 1.49 1.54 2b23D1 ILE 689 HG13 0.02 -0.04 0.08 -0.04 1.21 1.22 2b23D1 ILE 689 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 2b23D1 ILE 689 HD13 0.01 0.02 0.03 -0.04 0.88 0.89 2b23D1 LEU 690 H 0.04 0.09 -0.07 -0.55 8.37 7.87 2b23D1 LEU 690 HA 0.02 0.11 0.43 -0.75 4.35 4.15 2b23D1 LEU 690 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 2b23D1 LEU 690 HB3 0.04 -0.02 0.03 -0.04 1.64 1.66 2b23D1 LEU 690 HG 0.03 0.04 -0.21 -0.04 1.64 1.46 2b23D1 LEU 690 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2b23D1 LEU 690 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 2b23D1 HIS 691 H 0.13 0.11 -0.35 -0.55 8.41 7.76 2b23D1 HIS 691 HA 0.00 0.04 0.39 -0.75 4.63 4.31 2b23D1 HIS 691 HB2 0.00 -0.07 0.08 -0.04 3.26 3.23 2b23D1 HIS 691 HB3 0.00 0.33 0.13 -0.04 3.20 3.61 2b23D1 HIS 691 HD2 0.00 0.03 -0.09 -0.04 6.97 6.87 2b23D1 HIS 691 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 2b23D1 ARG 692 H 0.07 0.35 -0.21 -0.55 8.46 8.12 2b23D1 ARG 692 HA -0.08 0.05 0.35 -0.75 4.34 3.91 2b23D1 ARG 692 HB2 0.05 0.08 0.09 -0.04 1.90 2.07 2b23D1 ARG 692 HB3 0.01 0.03 -0.00 -0.04 1.80 1.80 2b23D1 ARG 692 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.61 2b23D1 ARG 692 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.64 2b23D1 ARG 692 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2b23D1 ARG 692 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 2b23D1 LEU 693 H -0.00 0.49 -0.05 -0.55 8.37 8.26 2b23D1 LEU 693 HA -0.01 0.03 0.49 -0.75 4.35 4.10 2b23D1 LEU 693 HB2 0.00 0.03 0.20 -0.04 1.64 1.83 2b23D1 LEU 693 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 2b23D1 LEU 693 HG -0.00 -0.00 0.03 -0.04 1.64 1.63 2b23D1 LEU 693 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 2b23D1 LEU 693 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 2b23D1 LEU 694 H -0.04 0.48 -0.25 -0.55 8.37 8.01 2b23D1 LEU 694 HA -0.03 0.04 0.42 -0.75 4.35 4.03 2b23D1 LEU 694 HB2 -0.06 0.14 0.18 -0.04 1.64 1.86 2b23D1 LEU 694 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.46 2b23D1 LEU 694 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 2b23D1 LEU 694 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2b23D1 LEU 694 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2b23D1 GLN 695 H -0.13 0.34 -0.13 -0.55 8.47 8.01 2b23D1 GLN 695 HA -0.07 0.11 0.63 -0.75 4.36 4.28 2b23D1 GLN 695 HB2 -0.09 -0.06 0.12 -0.04 2.15 2.08 2b23D1 GLN 695 HB3 -0.17 -0.04 0.06 -0.04 2.02 1.83 2b23D1 GLN 695 HG2 -0.26 0.34 0.16 -0.04 2.40 2.59 2b23D1 GLN 695 HG3 -0.11 0.02 -0.10 -0.04 2.39 2.16 2b23D1 GLN 695 HE21 -0.00 -0.05 -0.06 -0.04 6.97 6.82 2b23D1 GLN 695 HE22 -0.07 -0.01 -0.08 -0.04 7.69 7.48 2b23D1 ASP 696 H -0.05 0.31 -0.47 -0.55 8.40 7.65 2b23D1 ASP 696 HA -0.03 0.06 0.44 -0.75 4.63 4.35 2b23D1 ASP 696 HB2 -0.02 0.16 0.14 -0.04 2.71 2.95 2b23D1 ASP 696 HB3 -0.02 -0.08 0.07 -0.04 2.70 2.63