============================================================================= 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 -2.419 19.904 24.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hm1D1 LYS 688 HA 0.02 -0.06 0.26 -0.75 4.32 3.79 3hm1D1 LYS 688 HB2 0.04 0.09 0.07 -0.04 1.87 2.04 3hm1D1 LYS 688 HB3 0.05 0.07 0.11 -0.04 1.79 1.97 3hm1D1 LYS 688 HG2 0.19 0.13 0.03 -0.04 1.46 1.77 3hm1D1 LYS 688 HG3 0.09 -0.40 -0.26 -0.04 1.46 0.84 3hm1D1 LYS 688 HD2 0.04 0.01 -0.01 -0.04 1.69 1.70 3hm1D1 LYS 688 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 3hm1D1 LYS 688 HE2 0.04 0.05 0.00 -0.04 2.99 3.05 3hm1D1 LYS 688 HE3 0.05 0.04 0.02 -0.04 2.99 3.06 3hm1D1 ILE 689 H 0.02 0.17 0.12 -0.55 8.25 8.01 3hm1D1 ILE 689 HA 0.02 0.13 0.50 -0.75 4.18 4.08 3hm1D1 ILE 689 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 3hm1D1 ILE 689 HG12 0.01 0.04 0.05 -0.04 1.49 1.55 3hm1D1 ILE 689 HG13 0.01 -0.01 0.09 -0.04 1.21 1.27 3hm1D1 ILE 689 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 3hm1D1 ILE 689 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 3hm1D1 LEU 690 H 0.03 0.09 -0.13 -0.55 8.37 7.82 3hm1D1 LEU 690 HA 0.02 0.11 0.43 -0.75 4.35 4.15 3hm1D1 LEU 690 HB2 0.01 0.01 0.07 -0.04 1.64 1.70 3hm1D1 LEU 690 HB3 0.03 -0.02 0.04 -0.04 1.64 1.64 3hm1D1 LEU 690 HG -0.02 0.04 -0.23 -0.04 1.64 1.39 3hm1D1 LEU 690 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 3hm1D1 LEU 690 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 3hm1D1 HIS 691 H 0.13 0.10 -0.32 -0.55 8.41 7.76 3hm1D1 HIS 691 HA 0.00 0.06 0.31 -0.75 4.63 4.25 3hm1D1 HIS 691 HB2 0.00 -0.08 0.08 -0.04 3.26 3.22 3hm1D1 HIS 691 HB3 0.00 0.17 0.02 -0.04 3.20 3.36 3hm1D1 HIS 691 HD2 0.00 0.01 -0.11 -0.04 6.97 6.82 3hm1D1 HIS 691 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 3hm1D1 ARG 692 H 0.10 0.28 -0.35 -0.55 8.46 7.94 3hm1D1 ARG 692 HA 0.08 0.06 0.40 -0.75 4.34 4.13 3hm1D1 ARG 692 HB2 0.04 0.11 0.14 -0.04 1.90 2.15 3hm1D1 ARG 692 HB3 0.03 0.02 0.10 -0.04 1.80 1.92 3hm1D1 ARG 692 HG2 0.02 -0.02 -0.04 -0.04 1.67 1.58 3hm1D1 ARG 692 HG3 0.03 -0.00 0.02 -0.04 1.67 1.67 3hm1D1 ARG 692 HD2 0.01 0.05 -0.02 -0.04 3.22 3.21 3hm1D1 ARG 692 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 3hm1D1 LEU 693 H 0.03 0.58 0.04 -0.55 8.37 8.47 3hm1D1 LEU 693 HA 0.01 -0.00 0.43 -0.75 4.35 4.03 3hm1D1 LEU 693 HB2 0.01 0.08 0.18 -0.04 1.64 1.87 3hm1D1 LEU 693 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 3hm1D1 LEU 693 HG 0.01 -0.00 0.06 -0.04 1.64 1.66 3hm1D1 LEU 693 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 3hm1D1 LEU 693 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3hm1D1 LEU 694 H 0.01 0.32 -0.62 -0.55 8.37 7.53 3hm1D1 LEU 694 HA -0.02 0.04 0.42 -0.75 4.35 4.04 3hm1D1 LEU 694 HB2 -0.07 0.10 0.12 -0.04 1.64 1.75 3hm1D1 LEU 694 HB3 -0.08 -0.03 -0.01 -0.04 1.64 1.48 3hm1D1 LEU 694 HG -0.04 -0.02 -0.02 -0.04 1.64 1.53 3hm1D1 LEU 694 HD13 -0.10 -0.03 -0.06 -0.04 0.93 0.70 3hm1D1 LEU 694 HD23 -0.04 -0.01 0.05 -0.04 0.89 0.86 3hm1D1 GLN 695 H 0.02 0.40 -0.32 -0.55 8.47 8.02 3hm1D1 GLN 695 HA 0.01 0.16 0.88 -0.75 4.36 4.66 3hm1D1 GLN 695 HB2 0.06 0.07 0.06 -0.04 2.15 2.30 3hm1D1 GLN 695 HB3 0.03 -0.08 0.14 -0.04 2.02 2.08 3hm1D1 GLN 695 HG2 -0.02 0.02 -0.54 -0.04 2.40 1.82 3hm1D1 GLN 695 HG3 0.06 -0.02 -0.06 -0.04 2.39 2.32 3hm1D1 GLN 695 HE21 0.00 -0.07 0.04 -0.04 6.97 6.89 3hm1D1 GLN 695 HE22 -0.00 0.21 0.11 -0.04 7.69 7.97 3hm1D1 ASP 696 H 0.01 0.21 -0.16 -0.55 8.40 7.92 3hm1D1 ASP 696 HA 0.01 0.13 0.54 -0.75 4.63 4.56 3hm1D1 ASP 696 HB2 0.01 0.06 0.10 -0.04 2.71 2.85 3hm1D1 ASP 696 HB3 0.01 -0.04 0.06 -0.04 2.70 2.68