============================================================================= 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 2 0.900 22.762 30.857 31.434 -99.200 -91.000 HIS 6 0.900 26.232 36.923 30.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dr1B1 ARG 686 HA 0.07 0.03 0.17 -0.75 4.34 3.87 3dr1B1 HIS 687 H -0.30 0.18 0.10 -0.55 8.41 7.84 3dr1B1 HIS 687 HA 0.03 -0.06 0.37 -0.75 4.63 4.21 3dr1B1 HIS 687 HB2 0.01 0.21 0.05 -0.04 3.26 3.49 3dr1B1 HIS 687 HB3 -0.05 -0.12 0.16 -0.04 3.20 3.15 3dr1B1 HIS 687 HD2 -0.02 -0.04 0.03 -0.04 6.97 6.89 3dr1B1 HIS 687 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 3dr1B1 LYS 688 H 0.06 0.10 -0.08 -0.55 8.42 7.94 3dr1B1 LYS 688 HA 0.13 0.19 0.36 -0.75 4.32 4.24 3dr1B1 ILE 689 H 0.05 0.06 -0.04 -0.55 8.25 7.77 3dr1B1 ILE 689 HA 0.04 0.13 0.40 -0.75 4.18 4.00 3dr1B1 ILE 689 HB 0.03 -0.06 0.08 -0.04 1.89 1.90 3dr1B1 ILE 689 HG12 0.02 0.07 0.03 -0.04 1.49 1.56 3dr1B1 ILE 689 HG13 0.02 -0.10 0.07 -0.04 1.21 1.16 3dr1B1 ILE 689 HG23 0.02 0.03 -0.11 -0.04 0.93 0.82 3dr1B1 ILE 689 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 3dr1B1 LEU 690 H 0.07 0.03 -0.21 -0.55 8.37 7.70 3dr1B1 LEU 690 HA 0.01 0.06 0.39 -0.75 4.35 4.06 3dr1B1 LEU 690 HB2 0.02 0.03 0.10 -0.04 1.64 1.75 3dr1B1 LEU 690 HB3 -0.09 0.07 -0.06 -0.04 1.64 1.52 3dr1B1 LEU 690 HG 0.05 -0.08 0.03 -0.04 1.64 1.61 3dr1B1 LEU 690 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 3dr1B1 LEU 690 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 3dr1B1 HIS 691 H 0.12 0.51 -0.16 -0.55 8.41 8.33 3dr1B1 HIS 691 HA 0.01 0.01 0.37 -0.75 4.63 4.28 3dr1B1 HIS 691 HB2 0.03 0.00 0.18 -0.04 3.26 3.44 3dr1B1 HIS 691 HB3 0.02 0.00 -0.06 -0.04 3.20 3.11 3dr1B1 HIS 691 HD2 0.08 0.28 0.03 -0.04 6.97 7.32 3dr1B1 HIS 691 HE1 0.00 -0.04 -0.00 -0.04 7.75 7.67 3dr1B1 ARG 692 H 0.10 0.36 -0.33 -0.55 8.46 8.04 3dr1B1 ARG 692 HA 0.05 0.04 0.48 -0.75 4.34 4.16 3dr1B1 ARG 692 HB2 0.05 0.13 0.17 -0.04 1.90 2.22 3dr1B1 ARG 692 HB3 0.04 0.04 0.09 -0.04 1.80 1.92 3dr1B1 ARG 692 HG2 0.03 -0.02 0.04 -0.04 1.67 1.67 3dr1B1 ARG 692 HG3 0.02 -0.07 0.00 -0.04 1.67 1.59 3dr1B1 ARG 692 HD2 0.02 0.00 -0.14 -0.04 3.22 3.06 3dr1B1 ARG 692 HD3 0.02 0.05 0.12 -0.04 3.22 3.37 3dr1B1 LEU 693 H 0.03 0.43 -0.04 -0.55 8.37 8.24 3dr1B1 LEU 693 HA 0.02 0.10 0.60 -0.75 4.35 4.32 3dr1B1 LEU 693 HB2 0.01 0.03 0.10 -0.04 1.64 1.73 3dr1B1 LEU 693 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 3dr1B1 LEU 693 HG 0.02 0.23 0.06 -0.04 1.64 1.90 3dr1B1 LEU 693 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 3dr1B1 LEU 693 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3dr1B1 LEU 694 H 0.02 0.49 -0.18 -0.55 8.37 8.15 3dr1B1 LEU 694 HA 0.00 0.03 0.49 -0.75 4.35 4.12 3dr1B1 LEU 694 HB2 -0.00 0.10 0.09 -0.04 1.64 1.79 3dr1B1 LEU 694 HB3 -0.01 -0.07 0.15 -0.04 1.64 1.67 3dr1B1 LEU 694 HG -0.03 -0.00 0.00 -0.04 1.64 1.57 3dr1B1 LEU 694 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.70 3dr1B1 LEU 694 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 3dr1B1 GLN 695 H 0.02 0.20 -1.01 -0.55 8.47 7.14 3dr1B1 GLN 695 HA 0.02 0.02 0.77 -0.75 4.36 4.42 3dr1B1 GLN 695 HB2 0.05 0.22 0.09 -0.04 2.15 2.46 3dr1B1 GLN 695 HB3 0.03 0.16 0.13 -0.04 2.02 2.29 3dr1B1 GLN 695 HG2 0.02 0.05 -0.08 -0.04 2.40 2.34 3dr1B1 GLN 695 HG3 0.02 -0.06 0.05 -0.04 2.39 2.35 3dr1B1 GLN 695 HE21 0.00 -0.07 -0.03 -0.04 6.97 6.84 3dr1B1 GLN 695 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 3dr1B1 GLU 696 H 0.01 0.10 0.05 -0.55 8.60 8.21 3dr1B1 GLU 696 HA 0.01 0.26 0.62 -0.75 4.29 4.42 3dr1B1 GLU 696 HB2 0.01 -0.01 0.06 -0.04 2.09 2.10 3dr1B1 GLU 696 HB3 0.01 0.10 -0.23 -0.04 1.99 1.84 3dr1B1 GLU 696 HG2 0.01 -0.03 0.05 -0.04 2.34 2.32 3dr1B1 GLU 696 HG3 0.00 -0.02 0.00 -0.04 2.34 2.29