============================================================================= 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 -9.717 20.308 23.410 -99.200 -91.000 HIS 5 0.900 -5.038 20.497 21.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qa8C1 HIS 687 HA -0.04 -0.06 0.15 -0.75 4.63 3.93 2qa8C1 HIS 687 HB2 -0.12 -0.08 0.08 -0.04 3.26 3.10 2qa8C1 HIS 687 HB3 -0.06 0.02 0.03 -0.04 3.20 3.15 2qa8C1 HIS 687 HD2 -0.43 -0.04 -0.03 -0.04 6.97 6.44 2qa8C1 HIS 687 HE1 0.06 -0.02 -0.08 -0.04 7.75 7.67 2qa8C1 LYS 688 H -0.22 0.08 0.08 -0.55 8.42 7.80 2qa8C1 LYS 688 HA -0.14 0.03 0.35 -0.75 4.32 3.80 2qa8C1 LYS 688 HB2 -0.20 0.04 0.17 -0.04 1.87 1.84 2qa8C1 LYS 688 HB3 -0.09 -0.24 0.05 -0.04 1.79 1.47 2qa8C1 LYS 688 HG2 -0.03 0.04 0.07 -0.04 1.46 1.50 2qa8C1 LYS 688 HG3 -0.05 0.02 0.09 -0.04 1.46 1.48 2qa8C1 LYS 688 HD2 -0.04 0.05 0.04 -0.04 1.69 1.70 2qa8C1 LYS 688 HD3 -0.08 -0.05 0.09 -0.04 1.68 1.60 2qa8C1 LYS 688 HE2 -0.12 -0.03 0.09 -0.04 2.99 2.89 2qa8C1 LYS 688 HE3 -0.04 0.02 0.05 -0.04 2.99 2.97 2qa8C1 ILE 689 H -0.09 0.14 0.21 -0.55 8.25 7.96 2qa8C1 ILE 689 HA -0.07 0.18 0.56 -0.75 4.18 4.10 2qa8C1 ILE 689 HB -0.03 -0.06 0.15 -0.04 1.89 1.90 2qa8C1 ILE 689 HG12 -0.01 0.02 0.06 -0.04 1.49 1.52 2qa8C1 ILE 689 HG13 -0.02 0.11 0.10 -0.04 1.21 1.35 2qa8C1 ILE 689 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 2qa8C1 ILE 689 HD13 -0.02 -0.01 0.07 -0.04 0.88 0.88 2qa8C1 LEU 690 H -0.05 0.05 -0.11 -0.55 8.37 7.71 2qa8C1 LEU 690 HA -0.01 0.10 0.35 -0.75 4.35 4.04 2qa8C1 LEU 690 HB2 -0.01 0.02 0.09 -0.04 1.64 1.69 2qa8C1 LEU 690 HB3 -0.00 -0.08 0.07 -0.04 1.64 1.58 2qa8C1 LEU 690 HG -0.00 0.04 -0.21 -0.04 1.64 1.42 2qa8C1 LEU 690 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2qa8C1 LEU 690 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 2qa8C1 HIS 691 H 0.03 0.02 -0.17 -0.55 8.41 7.74 2qa8C1 HIS 691 HA 0.01 0.05 0.39 -0.75 4.63 4.32 2qa8C1 HIS 691 HB2 -0.17 -0.14 0.10 -0.04 3.26 3.01 2qa8C1 HIS 691 HB3 -0.20 0.16 -0.02 -0.04 3.20 3.10 2qa8C1 HIS 691 HD2 0.02 -0.05 0.03 -0.04 6.97 6.92 2qa8C1 HIS 691 HE1 0.06 0.02 -0.02 -0.04 7.75 7.77 2qa8C1 ARG 692 H -0.06 0.39 -0.40 -0.55 8.46 7.84 2qa8C1 ARG 692 HA 0.23 0.00 0.29 -0.75 4.34 4.10 2qa8C1 ARG 692 HB2 0.22 0.09 0.06 -0.04 1.90 2.24 2qa8C1 ARG 692 HB3 0.04 0.13 0.20 -0.04 1.80 2.13 2qa8C1 ARG 692 HG2 0.14 -0.04 -0.01 -0.04 1.67 1.72 2qa8C1 ARG 692 HG3 0.16 0.00 -0.02 -0.04 1.67 1.77 2qa8C1 ARG 692 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 2qa8C1 ARG 692 HD3 0.05 0.02 -0.45 -0.04 3.22 2.80 2qa8C1 LEU 693 H 0.01 0.64 0.06 -0.55 8.37 8.53 2qa8C1 LEU 693 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 2qa8C1 LEU 693 HB2 -0.00 0.04 0.14 -0.04 1.64 1.78 2qa8C1 LEU 693 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2qa8C1 LEU 693 HG 0.00 0.14 0.05 -0.04 1.64 1.79 2qa8C1 LEU 693 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 2qa8C1 LEU 693 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2qa8C1 LEU 694 H -0.00 0.48 -0.32 -0.55 8.37 7.98 2qa8C1 LEU 694 HA -0.01 0.04 0.51 -0.75 4.35 4.13 2qa8C1 LEU 694 HB2 -0.06 0.18 0.14 -0.04 1.64 1.86 2qa8C1 LEU 694 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.49 2qa8C1 LEU 694 HG -0.02 -0.02 -0.01 -0.04 1.64 1.55 2qa8C1 LEU 694 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.69 2qa8C1 LEU 694 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.83 2qa8C1 GLN 695 H 0.02 0.43 -0.15 -0.55 8.47 8.22 2qa8C1 GLN 695 HA -0.01 0.14 0.69 -0.75 4.36 4.42 2qa8C1 GLN 695 HB2 0.02 -0.06 0.13 -0.04 2.15 2.19 2qa8C1 GLN 695 HB3 0.00 -0.06 0.07 -0.04 2.02 1.99 2qa8C1 GLN 695 HG2 0.05 0.28 0.17 -0.04 2.40 2.86 2qa8C1 GLN 695 HG3 0.07 0.06 0.07 -0.04 2.39 2.55 2qa8C1 GLN 695 HE21 0.08 -0.06 -0.07 -0.04 6.97 6.88 2qa8C1 GLN 695 HE22 0.13 0.01 -0.05 -0.04 7.69 7.74 2qa8C1 ASP 696 H 0.01 0.32 -0.53 -0.55 8.40 7.65 2qa8C1 ASP 696 HA 0.01 0.10 0.42 -0.75 4.63 4.40 2qa8C1 ASP 696 HB2 0.01 0.14 0.09 -0.04 2.71 2.90 2qa8C1 ASP 696 HB3 0.01 -0.06 0.06 -0.04 2.70 2.66