============================================================================= 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 9.976 26.172 16.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gwqC1 LYS 688 HA 0.01 -0.01 0.21 -0.75 4.32 3.78 1gwqC1 ILE 689 H 0.02 0.23 0.11 -0.55 8.25 8.06 1gwqC1 ILE 689 HA 0.03 0.07 0.39 -0.75 4.18 3.91 1gwqC1 ILE 689 HB 0.02 -0.01 0.13 -0.04 1.89 1.99 1gwqC1 ILE 689 HG12 0.01 0.03 0.06 -0.04 1.49 1.55 1gwqC1 ILE 689 HG13 0.01 -0.03 0.11 -0.04 1.21 1.27 1gwqC1 ILE 689 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 1gwqC1 ILE 689 HD13 0.01 0.02 0.04 -0.04 0.88 0.90 1gwqC1 LEU 690 H 0.04 0.16 -0.13 -0.55 8.37 7.90 1gwqC1 LEU 690 HA 0.02 0.07 0.35 -0.75 4.35 4.03 1gwqC1 LEU 690 HB2 0.03 0.00 0.09 -0.04 1.64 1.73 1gwqC1 LEU 690 HB3 0.05 0.05 -0.06 -0.04 1.64 1.64 1gwqC1 LEU 690 HG 0.01 -0.00 0.03 -0.04 1.64 1.64 1gwqC1 LEU 690 HD13 0.02 0.01 -0.02 -0.04 0.93 0.91 1gwqC1 LEU 690 HD23 0.00 0.01 -0.02 -0.04 0.89 0.83 1gwqC1 HIS 691 H 0.15 0.11 -0.36 -0.55 8.41 7.76 1gwqC1 HIS 691 HA 0.00 0.03 0.37 -0.75 4.63 4.28 1gwqC1 HIS 691 HB2 0.00 -0.06 0.09 -0.04 3.26 3.25 1gwqC1 HIS 691 HB3 0.00 0.13 0.05 -0.04 3.20 3.34 1gwqC1 HIS 691 HD2 0.00 0.01 -0.09 -0.04 6.97 6.84 1gwqC1 HIS 691 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 1gwqC1 ARG 692 H 0.09 0.47 -0.13 -0.55 8.46 8.35 1gwqC1 ARG 692 HA 0.05 0.03 0.39 -0.75 4.34 4.06 1gwqC1 ARG 692 HB2 0.04 0.01 0.11 -0.04 1.90 2.02 1gwqC1 ARG 692 HB3 0.03 0.05 0.14 -0.04 1.80 1.98 1gwqC1 ARG 692 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 1gwqC1 ARG 692 HG3 0.03 -0.01 0.00 -0.04 1.67 1.65 1gwqC1 ARG 692 HD2 0.01 -0.00 -0.09 -0.04 3.22 3.10 1gwqC1 ARG 692 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1gwqC1 LEU 693 H 0.02 0.63 0.00 -0.55 8.37 8.47 1gwqC1 LEU 693 HA -0.00 -0.04 0.40 -0.75 4.35 3.95 1gwqC1 LEU 693 HB2 -0.00 0.07 0.11 -0.04 1.64 1.78 1gwqC1 LEU 693 HB3 -0.00 -0.03 0.06 -0.04 1.64 1.63 1gwqC1 LEU 693 HG 0.01 0.15 0.11 -0.04 1.64 1.87 1gwqC1 LEU 693 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1gwqC1 LEU 693 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1gwqC1 LEU 694 H -0.04 0.47 -0.25 -0.55 8.37 8.00 1gwqC1 LEU 694 HA -0.04 0.05 0.50 -0.75 4.35 4.11 1gwqC1 LEU 694 HB2 -0.14 0.05 0.11 -0.04 1.64 1.62 1gwqC1 LEU 694 HB3 -0.10 -0.04 0.03 -0.04 1.64 1.50 1gwqC1 LEU 694 HG -0.03 0.06 0.02 -0.04 1.64 1.64 1gwqC1 LEU 694 HD13 -0.05 -0.04 -0.09 -0.04 0.93 0.71 1gwqC1 LEU 694 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1gwqC1 GLN 695 H -0.06 0.39 -0.23 -0.55 8.47 8.03 1gwqC1 GLN 695 HA -0.05 0.11 0.69 -0.75 4.36 4.36 1gwqC1 GLN 695 HB2 -0.02 0.10 0.14 -0.04 2.15 2.33 1gwqC1 GLN 695 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 1gwqC1 GLN 695 HG2 -0.05 -0.04 0.04 -0.04 2.40 2.32 1gwqC1 GLN 695 HG3 -0.15 -0.00 -0.01 -0.04 2.39 2.19 1gwqC1 GLN 695 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 1gwqC1 GLN 695 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 1gwqC1 ASP 696 H -0.02 0.25 -0.31 -0.55 8.40 7.77 1gwqC1 ASP 696 HA -0.01 0.19 0.73 -0.75 4.63 4.79