============================================================================= 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 15.891 -25.388 -5.075 -99.200 -91.000 HIS 5 0.900 17.292 -22.284 -4.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2faiC1 HIS 687 HA -0.16 -0.08 0.19 -0.75 4.63 3.83 2faiC1 HIS 687 HB2 0.01 0.00 -0.01 -0.04 3.26 3.22 2faiC1 HIS 687 HB3 -0.04 -0.02 -0.12 -0.04 3.20 2.98 2faiC1 HIS 687 HD2 -0.45 -0.04 0.04 -0.04 6.97 6.47 2faiC1 HIS 687 HE1 0.05 0.02 -0.01 -0.04 7.75 7.76 2faiC1 LYS 688 H 0.06 0.04 0.10 -0.55 8.42 8.06 2faiC1 LYS 688 HA 0.05 0.20 0.47 -0.75 4.32 4.29 2faiC1 LYS 688 HB2 0.06 -0.02 0.12 -0.04 1.87 1.99 2faiC1 LYS 688 HB3 0.04 -0.14 0.15 -0.04 1.79 1.80 2faiC1 LYS 688 HG2 0.02 0.04 0.05 -0.04 1.46 1.54 2faiC1 LYS 688 HG3 0.02 0.02 0.06 -0.04 1.46 1.52 2faiC1 LYS 688 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 2faiC1 LYS 688 HD3 0.03 0.03 -0.26 -0.04 1.68 1.44 2faiC1 LYS 688 HE2 0.01 0.04 -0.02 -0.04 2.99 2.97 2faiC1 LYS 688 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 2faiC1 ILE 689 H 0.04 0.17 0.18 -0.55 8.25 8.10 2faiC1 ILE 689 HA 0.05 0.15 0.45 -0.75 4.18 4.08 2faiC1 ILE 689 HB 0.02 -0.04 0.16 -0.04 1.89 1.99 2faiC1 ILE 689 HG12 0.03 0.07 0.07 -0.04 1.49 1.61 2faiC1 ILE 689 HG13 0.03 -0.03 0.13 -0.04 1.21 1.30 2faiC1 ILE 689 HG23 0.02 0.02 -0.07 -0.04 0.93 0.86 2faiC1 ILE 689 HD13 0.02 0.02 0.04 -0.04 0.88 0.91 2faiC1 LEU 690 H 0.04 0.09 -0.06 -0.55 8.37 7.90 2faiC1 LEU 690 HA 0.01 0.09 0.33 -0.75 4.35 4.03 2faiC1 LEU 690 HB2 0.02 0.02 0.10 -0.04 1.64 1.73 2faiC1 LEU 690 HB3 0.04 -0.05 0.05 -0.04 1.64 1.64 2faiC1 LEU 690 HG 0.01 0.03 -0.20 -0.04 1.64 1.44 2faiC1 LEU 690 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 2faiC1 LEU 690 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2faiC1 HIS 691 H 0.12 0.01 -0.47 -0.55 8.41 7.53 2faiC1 HIS 691 HA -0.07 0.06 0.32 -0.75 4.63 4.19 2faiC1 HIS 691 HB2 -0.06 -0.11 0.07 -0.04 3.26 3.13 2faiC1 HIS 691 HB3 -0.04 0.25 0.03 -0.04 3.20 3.40 2faiC1 HIS 691 HD2 -0.15 -0.03 0.00 -0.04 6.97 6.75 2faiC1 HIS 691 HE1 -0.72 0.02 -0.05 -0.04 7.75 6.96 2faiC1 ARG 692 H 0.09 0.41 -0.14 -0.55 8.46 8.27 2faiC1 ARG 692 HA -0.06 0.07 0.47 -0.75 4.34 4.07 2faiC1 ARG 692 HB2 0.04 -0.02 0.04 -0.04 1.90 1.92 2faiC1 ARG 692 HB3 0.11 0.04 0.04 -0.04 1.80 1.95 2faiC1 ARG 692 HG2 0.06 0.06 0.14 -0.04 1.67 1.89 2faiC1 ARG 692 HG3 0.03 -0.00 -0.00 -0.04 1.67 1.65 2faiC1 ARG 692 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.17 2faiC1 ARG 692 HD3 0.06 0.04 -0.03 -0.04 3.22 3.26 2faiC1 LEU 693 H -0.01 0.53 -0.07 -0.55 8.37 8.28 2faiC1 LEU 693 HA -0.02 0.02 0.45 -0.75 4.35 4.05 2faiC1 LEU 693 HB2 -0.01 0.04 0.09 -0.04 1.64 1.73 2faiC1 LEU 693 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 2faiC1 LEU 693 HG 0.01 0.13 0.03 -0.04 1.64 1.77 2faiC1 LEU 693 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2faiC1 LEU 693 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.84 2faiC1 LEU 694 H -0.07 0.54 -0.18 -0.55 8.37 8.11 2faiC1 LEU 694 HA -0.06 0.03 0.55 -0.75 4.35 4.11 2faiC1 LEU 694 HB2 -0.14 0.14 0.14 -0.04 1.64 1.73 2faiC1 LEU 694 HB3 -0.11 -0.04 -0.01 -0.04 1.64 1.45 2faiC1 LEU 694 HG -0.04 -0.02 0.03 -0.04 1.64 1.57 2faiC1 LEU 694 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.74 2faiC1 LEU 694 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.82 2faiC1 GLN 695 H -0.15 0.27 -0.32 -0.55 8.47 7.72 2faiC1 GLN 695 HA -0.12 0.05 0.59 -0.75 4.36 4.13 2faiC1 GLN 695 HB2 -0.14 0.05 0.18 -0.04 2.15 2.21 2faiC1 GLN 695 HB3 -0.08 -0.05 -0.00 -0.04 2.02 1.84 2faiC1 GLN 695 HG2 -0.21 -0.03 0.02 -0.04 2.40 2.14 2faiC1 GLN 695 HG3 -0.54 0.12 0.01 -0.04 2.39 1.94 2faiC1 GLN 695 HE21 0.07 -0.03 -0.02 -0.04 6.97 6.95 2faiC1 GLN 695 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.53 2faiC1 ASP 696 H -0.05 0.44 -0.15 -0.55 8.40 8.09 2faiC1 ASP 696 HA -0.02 0.02 0.26 -0.75 4.63 4.14 2faiC1 ASP 696 HB2 -0.02 0.03 0.06 -0.04 2.71 2.75 2faiC1 ASP 696 HB3 -0.02 0.07 0.10 -0.04 2.70 2.81