============================================================================= 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 13.847 13.601 -4.078 -99.200 -91.000 HIS 5 0.900 17.701 7.806 -4.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nq7B1 HIS 687 HA 0.05 -0.05 0.16 -0.75 4.63 4.03 1nq7B1 HIS 687 HB2 0.22 0.05 0.04 -0.04 3.26 3.53 1nq7B1 HIS 687 HB3 0.12 -0.07 0.12 -0.04 3.20 3.32 1nq7B1 HIS 687 HD2 0.03 -0.03 0.03 -0.04 6.97 6.96 1nq7B1 HIS 687 HE1 0.03 0.03 0.01 -0.04 7.75 7.77 1nq7B1 LYS 688 H 0.03 0.23 0.10 -0.55 8.42 8.23 1nq7B1 LYS 688 HA 0.05 0.11 0.39 -0.75 4.32 4.11 1nq7B1 LYS 688 HB2 -0.00 0.07 0.14 -0.04 1.87 2.04 1nq7B1 LYS 688 HB3 0.02 -0.06 0.16 -0.04 1.79 1.86 1nq7B1 LYS 688 HG2 0.02 -0.01 -0.22 -0.04 1.46 1.21 1nq7B1 LYS 688 HG3 0.01 0.03 0.03 -0.04 1.46 1.48 1nq7B1 LYS 688 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1nq7B1 LYS 688 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1nq7B1 LYS 688 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1nq7B1 LYS 688 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1nq7B1 ILE 689 H 0.06 0.11 -0.06 -0.55 8.25 7.81 1nq7B1 ILE 689 HA 0.04 0.12 0.44 -0.75 4.18 4.03 1nq7B1 ILE 689 HB 0.04 -0.02 0.07 -0.04 1.89 1.94 1nq7B1 ILE 689 HG12 0.02 0.05 0.01 -0.04 1.49 1.54 1nq7B1 ILE 689 HG13 0.03 -0.08 0.07 -0.04 1.21 1.19 1nq7B1 ILE 689 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 1nq7B1 ILE 689 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 1nq7B1 LEU 690 H 0.09 0.07 -0.18 -0.55 8.37 7.80 1nq7B1 LEU 690 HA 0.02 0.05 0.38 -0.75 4.35 4.05 1nq7B1 LEU 690 HB2 0.06 -0.04 0.09 -0.04 1.64 1.71 1nq7B1 LEU 690 HB3 0.08 0.10 0.06 -0.04 1.64 1.83 1nq7B1 LEU 690 HG -0.07 0.03 -0.10 -0.04 1.64 1.46 1nq7B1 LEU 690 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.90 1nq7B1 LEU 690 HD23 -0.06 0.01 -0.00 -0.04 0.89 0.79 1nq7B1 HIS 691 H 0.20 0.59 -0.26 -0.55 8.41 8.39 1nq7B1 HIS 691 HA 0.01 0.01 0.38 -0.75 4.63 4.27 1nq7B1 HIS 691 HB2 0.05 0.31 0.18 -0.04 3.26 3.75 1nq7B1 HIS 691 HB3 0.02 -0.01 -0.05 -0.04 3.20 3.12 1nq7B1 HIS 691 HD2 0.10 0.02 -0.02 -0.04 6.97 7.02 1nq7B1 HIS 691 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1nq7B1 ARG 692 H 0.10 0.44 -0.13 -0.55 8.46 8.32 1nq7B1 ARG 692 HA 0.06 0.04 0.41 -0.75 4.34 4.10 1nq7B1 ARG 692 HB2 0.05 0.04 0.14 -0.04 1.90 2.08 1nq7B1 ARG 692 HB3 0.04 0.05 0.16 -0.04 1.80 2.01 1nq7B1 ARG 692 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.57 1nq7B1 ARG 692 HG3 0.03 -0.01 0.01 -0.04 1.67 1.65 1nq7B1 ARG 692 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1nq7B1 ARG 692 HD3 0.02 0.01 -0.09 -0.04 3.22 3.12 1nq7B1 LEU 693 H 0.03 0.56 -0.10 -0.55 8.37 8.32 1nq7B1 LEU 693 HA 0.01 0.01 0.44 -0.75 4.35 4.06 1nq7B1 LEU 693 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 1nq7B1 LEU 693 HB3 0.00 -0.03 0.03 -0.04 1.64 1.59 1nq7B1 LEU 693 HG 0.02 0.19 0.05 -0.04 1.64 1.86 1nq7B1 LEU 693 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.84 1nq7B1 LEU 693 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1nq7B1 LEU 694 H -0.02 0.53 -0.17 -0.55 8.37 8.17 1nq7B1 LEU 694 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 1nq7B1 LEU 694 HB2 -0.10 0.14 0.19 -0.04 1.64 1.82 1nq7B1 LEU 694 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.45 1nq7B1 LEU 694 HG -0.08 -0.01 0.03 -0.04 1.64 1.53 1nq7B1 LEU 694 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.65 1nq7B1 LEU 694 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.83 1nq7B1 GLN 695 H 0.01 0.33 -0.41 -0.55 8.47 7.85 1nq7B1 GLN 695 HA 0.00 0.12 0.76 -0.75 4.36 4.49 1nq7B1 GLN 695 HB2 0.03 0.05 0.05 -0.04 2.15 2.24 1nq7B1 GLN 695 HB3 0.02 -0.07 0.11 -0.04 2.02 2.05 1nq7B1 GLN 695 HG2 0.01 -0.06 -0.18 -0.04 2.40 2.12 1nq7B1 GLN 695 HG3 0.06 0.41 0.08 -0.04 2.39 2.90 1nq7B1 GLN 695 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.93 1nq7B1 GLN 695 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 1nq7B1 GLU 696 H 0.01 0.28 -0.29 -0.55 8.60 8.05 1nq7B1 GLU 696 HA 0.01 0.02 0.22 -0.75 4.29 3.78 1nq7B1 GLU 696 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1nq7B1 GLU 696 HB3 0.00 0.08 0.12 -0.04 1.99 2.15 1nq7B1 GLU 696 HG2 0.01 -0.05 0.03 -0.04 2.34 2.28 1nq7B1 GLU 696 HG3 0.00 -0.02 0.05 -0.04 2.34 2.34