============================================================================= 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 3 0.900 20.536 -8.328 -14.782 -99.200 -91.000 HIS 7 0.900 14.997 -6.516 -18.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k7lD1 GLU 685 HA -0.20 -0.01 0.22 -0.75 4.29 3.55 1k7lD1 GLU 685 HB2 0.17 -0.00 -0.10 -0.04 2.09 2.12 1k7lD1 GLU 685 HB3 0.07 0.04 0.03 -0.04 1.99 2.09 1k7lD1 GLU 685 HG2 0.08 0.06 0.02 -0.04 2.34 2.46 1k7lD1 GLU 685 HG3 0.07 -0.64 0.13 -0.04 2.34 1.86 1k7lD1 ARG 686 H 0.03 0.20 0.03 -0.55 8.46 8.16 1k7lD1 ARG 686 HA 0.02 0.05 0.38 -0.75 4.34 4.04 1k7lD1 ARG 686 HB2 -0.03 0.06 -0.14 -0.04 1.90 1.75 1k7lD1 ARG 686 HB3 -0.05 0.07 0.21 -0.04 1.80 1.98 1k7lD1 ARG 686 HG2 -0.02 0.03 0.02 -0.04 1.67 1.66 1k7lD1 ARG 686 HG3 -0.00 -0.19 -0.02 -0.04 1.67 1.42 1k7lD1 ARG 686 HD2 -0.04 0.01 0.07 -0.04 3.22 3.23 1k7lD1 ARG 686 HD3 -0.02 0.04 0.04 -0.04 3.22 3.24 1k7lD1 HIS 687 H -0.20 1.02 0.39 -0.55 8.41 9.08 1k7lD1 HIS 687 HA 0.05 0.00 0.33 -0.75 4.63 4.26 1k7lD1 HIS 687 HB2 0.13 0.15 -0.22 -0.04 3.26 3.28 1k7lD1 HIS 687 HB3 0.03 -0.11 0.16 -0.04 3.20 3.24 1k7lD1 HIS 687 HD2 0.01 -0.05 0.03 -0.04 6.97 6.92 1k7lD1 HIS 687 HE1 0.01 0.02 -0.04 -0.04 7.75 7.70 1k7lD1 LYS 688 H 0.06 0.09 -0.35 -0.55 8.42 7.67 1k7lD1 LYS 688 HA 0.08 0.16 0.28 -0.75 4.32 4.09 1k7lD1 ILE 689 H 0.06 0.10 -0.13 -0.55 8.25 7.73 1k7lD1 ILE 689 HA 0.05 0.11 0.46 -0.75 4.18 4.04 1k7lD1 ILE 689 HB 0.05 -0.02 0.07 -0.04 1.89 1.94 1k7lD1 ILE 689 HG12 0.03 0.04 0.02 -0.04 1.49 1.53 1k7lD1 ILE 689 HG13 0.03 -0.07 0.06 -0.04 1.21 1.19 1k7lD1 ILE 689 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 1k7lD1 ILE 689 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 1k7lD1 LEU 690 H 0.09 0.11 -0.11 -0.55 8.37 7.92 1k7lD1 LEU 690 HA 0.02 0.05 0.40 -0.75 4.35 4.07 1k7lD1 LEU 690 HB2 0.07 -0.08 0.12 -0.04 1.64 1.71 1k7lD1 LEU 690 HB3 0.00 0.14 0.02 -0.04 1.64 1.76 1k7lD1 LEU 690 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 1k7lD1 LEU 690 HD13 -0.07 0.00 -0.00 -0.04 0.93 0.82 1k7lD1 LEU 690 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 1k7lD1 HIS 691 H 0.17 0.41 -0.37 -0.55 8.41 8.07 1k7lD1 HIS 691 HA 0.01 0.03 0.39 -0.75 4.63 4.30 1k7lD1 HIS 691 HB2 0.04 0.11 0.15 -0.04 3.26 3.52 1k7lD1 HIS 691 HB3 0.02 -0.03 -0.05 -0.04 3.20 3.10 1k7lD1 HIS 691 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 1k7lD1 HIS 691 HE1 0.05 -0.05 -0.05 -0.04 7.75 7.65 1k7lD1 ARG 692 H 0.11 0.40 -0.05 -0.55 8.46 8.36 1k7lD1 ARG 692 HA 0.06 0.03 0.52 -0.75 4.34 4.19 1k7lD1 ARG 692 HB2 0.04 0.08 0.21 -0.04 1.90 2.19 1k7lD1 ARG 692 HB3 0.03 -0.05 0.06 -0.04 1.80 1.79 1k7lD1 ARG 692 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 1k7lD1 ARG 692 HG3 0.05 0.17 0.10 -0.04 1.67 1.95 1k7lD1 ARG 692 HD2 0.03 -0.07 -0.08 -0.04 3.22 3.07 1k7lD1 ARG 692 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.18 1k7lD1 LEU 693 H 0.04 0.53 -0.11 -0.55 8.37 8.29 1k7lD1 LEU 693 HA 0.01 -0.01 0.43 -0.75 4.35 4.03 1k7lD1 LEU 693 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 1k7lD1 LEU 693 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 1k7lD1 LEU 693 HG 0.02 0.09 0.00 -0.04 1.64 1.71 1k7lD1 LEU 693 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 1k7lD1 LEU 693 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1k7lD1 LEU 694 H 0.01 0.33 -0.41 -0.55 8.37 7.75 1k7lD1 LEU 694 HA -0.01 0.08 0.49 -0.75 4.35 4.16 1k7lD1 LEU 694 HB2 -0.03 0.11 0.12 -0.04 1.64 1.80 1k7lD1 LEU 694 HB3 -0.03 -0.04 0.07 -0.04 1.64 1.60 1k7lD1 LEU 694 HG -0.04 0.05 0.01 -0.04 1.64 1.63 1k7lD1 LEU 694 HD13 -0.12 -0.03 -0.05 -0.04 0.93 0.69 1k7lD1 LEU 694 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1k7lD1 GLN 695 H 0.03 0.24 -0.44 -0.55 8.47 7.75 1k7lD1 GLN 695 HA 0.02 0.07 0.49 -0.75 4.36 4.19 1k7lD1 GLN 695 HB2 0.02 -0.06 0.17 -0.04 2.15 2.24 1k7lD1 GLN 695 HB3 0.02 -0.06 0.03 -0.04 2.02 1.98 1k7lD1 GLN 695 HG2 0.06 0.24 0.26 -0.04 2.40 2.92 1k7lD1 GLN 695 HG3 0.04 -0.10 0.06 -0.04 2.39 2.35 1k7lD1 GLN 695 HE21 0.14 -0.07 -0.03 -0.04 6.97 6.97 1k7lD1 GLN 695 HE22 0.14 -0.02 -0.13 -0.04 7.69 7.63 1k7lD1 GLU 696 H 0.01 0.06 -0.03 -0.55 8.60 8.10 1k7lD1 GLU 696 HA 0.01 0.21 0.70 -0.75 4.29 4.45 1k7lD1 GLU 696 HB2 0.01 -0.00 -0.06 -0.04 2.09 1.99 1k7lD1 GLU 696 HB3 0.01 0.08 0.00 -0.04 1.99 2.04 1k7lD1 GLU 696 HG2 0.01 0.02 -0.06 -0.04 2.34 2.27 1k7lD1 GLU 696 HG3 0.01 -0.06 -0.23 -0.04 2.34 2.02 1k7lD1 GLY 697 H 0.01 0.11 0.07 -0.55 8.43 8.07 1k7lD1 GLY 697 HA2 0.00 0.29 0.77 -0.51 4.01 4.56 1k7lD1 GLY 697 HA3 0.01 0.02 0.18 -0.51 4.01 3.70