============================================================================= 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 -16.243 12.368 24.334 -99.200 -91.000 HIS 6 0.900 -9.269 13.906 21.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2iD1 LYS 686 HA 0.08 -0.05 0.18 -0.75 4.32 3.78 1l2iD1 HIS 687 H 0.15 0.11 0.08 -0.55 8.41 8.20 1l2iD1 HIS 687 HA 0.10 0.13 0.72 -0.75 4.63 4.82 1l2iD1 HIS 687 HB2 0.03 0.03 0.06 -0.04 3.26 3.35 1l2iD1 HIS 687 HB3 0.01 -0.02 0.17 -0.04 3.20 3.32 1l2iD1 HIS 687 HD2 -0.00 -0.02 -0.10 -0.04 6.97 6.80 1l2iD1 HIS 687 HE1 0.02 0.02 -0.05 -0.04 7.75 7.70 1l2iD1 LYS 688 H -0.23 0.27 0.21 -0.55 8.42 8.12 1l2iD1 LYS 688 HA -0.27 0.24 0.98 -0.75 4.32 4.51 1l2iD1 ILE 689 H -0.18 0.24 0.17 -0.55 8.25 7.94 1l2iD1 ILE 689 HA -0.13 0.12 0.44 -0.75 4.18 3.86 1l2iD1 ILE 689 HB -0.07 -0.01 0.10 -0.04 1.89 1.87 1l2iD1 ILE 689 HG12 -0.04 0.05 0.04 -0.04 1.49 1.50 1l2iD1 ILE 689 HG13 -0.08 -0.04 0.12 -0.04 1.21 1.16 1l2iD1 ILE 689 HG23 -0.03 0.02 -0.01 -0.04 0.93 0.87 1l2iD1 ILE 689 HD13 -0.02 0.02 0.03 -0.04 0.88 0.87 1l2iD1 LEU 690 H -0.14 0.06 -0.14 -0.55 8.37 7.60 1l2iD1 LEU 690 HA -0.03 0.11 0.36 -0.75 4.35 4.03 1l2iD1 LEU 690 HB2 -0.07 0.02 0.08 -0.04 1.64 1.62 1l2iD1 LEU 690 HB3 -0.16 -0.04 0.04 -0.04 1.64 1.44 1l2iD1 LEU 690 HG 0.02 0.04 -0.21 -0.04 1.64 1.45 1l2iD1 LEU 690 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1l2iD1 LEU 690 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.81 1l2iD1 HIS 691 H -0.16 0.03 -0.29 -0.55 8.41 7.44 1l2iD1 HIS 691 HA -0.03 0.07 0.38 -0.75 4.63 4.30 1l2iD1 HIS 691 HB2 -0.10 0.09 0.21 -0.04 3.26 3.43 1l2iD1 HIS 691 HB3 -0.03 0.05 0.01 -0.04 3.20 3.19 1l2iD1 HIS 691 HD2 -0.02 -0.03 -0.06 -0.04 6.97 6.81 1l2iD1 HIS 691 HE1 -0.01 0.14 0.02 -0.04 7.75 7.85 1l2iD1 ARG 692 H -0.00 0.35 -0.15 -0.55 8.46 8.11 1l2iD1 ARG 692 HA 0.03 0.06 0.41 -0.75 4.34 4.09 1l2iD1 ARG 692 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.94 1l2iD1 ARG 692 HB3 -0.02 0.10 0.19 -0.04 1.80 2.03 1l2iD1 ARG 692 HG2 0.02 0.04 -0.20 -0.04 1.67 1.49 1l2iD1 ARG 692 HG3 0.04 -0.01 0.02 -0.04 1.67 1.69 1l2iD1 ARG 692 HD2 0.05 -0.04 -0.00 -0.04 3.22 3.20 1l2iD1 ARG 692 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1l2iD1 LEU 693 H -0.00 0.51 -0.08 -0.55 8.37 8.25 1l2iD1 LEU 693 HA 0.01 0.04 0.42 -0.75 4.35 4.06 1l2iD1 LEU 693 HB2 -0.00 0.02 0.10 -0.04 1.64 1.72 1l2iD1 LEU 693 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.59 1l2iD1 LEU 693 HG -0.01 0.18 0.08 -0.04 1.64 1.85 1l2iD1 LEU 693 HD13 -0.01 -0.04 -0.07 -0.04 0.93 0.77 1l2iD1 LEU 693 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1l2iD1 LEU 694 H 0.02 0.48 -0.21 -0.55 8.37 8.13 1l2iD1 LEU 694 HA 0.01 0.01 0.47 -0.75 4.35 4.09 1l2iD1 LEU 694 HB2 0.04 0.11 0.16 -0.04 1.64 1.91 1l2iD1 LEU 694 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 1l2iD1 LEU 694 HG 0.02 -0.01 0.03 -0.04 1.64 1.64 1l2iD1 LEU 694 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 1l2iD1 LEU 694 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1l2iD1 GLN 695 H 0.02 0.38 -0.35 -0.55 8.47 7.97 1l2iD1 GLN 695 HA 0.00 0.13 0.59 -0.75 4.36 4.33 1l2iD1 GLN 695 HB2 0.01 0.05 0.10 -0.04 2.15 2.27 1l2iD1 GLN 695 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 1l2iD1 GLN 695 HG2 -0.01 -0.04 -0.07 -0.04 2.40 2.23 1l2iD1 GLN 695 HG3 0.01 0.25 0.03 -0.04 2.39 2.64 1l2iD1 GLN 695 HE21 -0.00 -0.07 -0.07 -0.04 6.97 6.79 1l2iD1 GLN 695 HE22 0.02 0.14 -0.25 -0.04 7.69 7.57