============================================================================= 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 -20.464 -7.644 15.171 -99.200 -91.000 HIS 7 0.900 -14.712 -5.096 19.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k7lB1 GLU 685 HA 0.25 -0.01 0.16 -0.75 4.29 3.93 1k7lB1 GLU 685 HB2 0.13 0.01 0.02 -0.04 2.09 2.22 1k7lB1 GLU 685 HB3 0.09 0.05 0.05 -0.04 1.99 2.13 1k7lB1 GLU 685 HG2 0.05 0.06 0.04 -0.04 2.34 2.45 1k7lB1 GLU 685 HG3 0.08 -0.05 0.11 -0.04 2.34 2.44 1k7lB1 ARG 686 H 0.14 0.16 0.04 -0.55 8.46 8.24 1k7lB1 ARG 686 HA 0.12 0.04 0.39 -0.75 4.34 4.13 1k7lB1 ARG 686 HB2 0.05 0.07 -0.22 -0.04 1.90 1.76 1k7lB1 ARG 686 HB3 0.04 -0.00 0.44 -0.04 1.80 2.24 1k7lB1 ARG 686 HG2 0.03 0.03 0.03 -0.04 1.67 1.73 1k7lB1 ARG 686 HG3 0.07 -0.19 -0.05 -0.04 1.67 1.47 1k7lB1 ARG 686 HD2 0.06 0.01 0.07 -0.04 3.22 3.32 1k7lB1 ARG 686 HD3 0.04 0.05 0.01 -0.04 3.22 3.27 1k7lB1 HIS 687 H 0.01 0.49 0.24 -0.55 8.41 8.61 1k7lB1 HIS 687 HA 0.01 0.01 0.35 -0.75 4.63 4.25 1k7lB1 HIS 687 HB2 -0.01 0.25 -0.09 -0.04 3.26 3.37 1k7lB1 HIS 687 HB3 -0.06 -0.12 0.19 -0.04 3.20 3.17 1k7lB1 HIS 687 HD2 0.01 -0.23 -1.04 -0.04 6.97 5.67 1k7lB1 HIS 687 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.68 1k7lB1 LYS 688 H 0.09 0.14 -0.14 -0.55 8.42 7.95 1k7lB1 LYS 688 HA 0.16 0.13 0.31 -0.75 4.32 4.16 1k7lB1 ILE 689 H 0.05 0.01 -0.42 -0.55 8.25 7.34 1k7lB1 ILE 689 HA 0.04 0.18 0.70 -0.75 4.18 4.34 1k7lB1 ILE 689 HB 0.00 -0.01 0.03 -0.04 1.89 1.87 1k7lB1 ILE 689 HG12 0.01 0.06 -0.06 -0.04 1.49 1.46 1k7lB1 ILE 689 HG13 0.01 -0.11 -0.04 -0.04 1.21 1.04 1k7lB1 ILE 689 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 1k7lB1 ILE 689 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 1k7lB1 LEU 690 H 0.05 0.08 -0.04 -0.55 8.37 7.92 1k7lB1 LEU 690 HA 0.02 0.08 0.36 -0.75 4.35 4.05 1k7lB1 LEU 690 HB2 0.07 0.02 0.15 -0.04 1.64 1.85 1k7lB1 LEU 690 HB3 -0.02 0.06 -0.03 -0.04 1.64 1.60 1k7lB1 LEU 690 HG 0.03 -0.05 0.03 -0.04 1.64 1.60 1k7lB1 LEU 690 HD13 0.18 0.00 0.01 -0.04 0.93 1.08 1k7lB1 LEU 690 HD23 0.01 0.01 0.01 -0.04 0.89 0.89 1k7lB1 HIS 691 H 0.13 0.32 -0.40 -0.55 8.41 7.91 1k7lB1 HIS 691 HA 0.02 0.08 0.43 -0.75 4.63 4.41 1k7lB1 HIS 691 HB2 0.03 0.07 0.07 -0.04 3.26 3.39 1k7lB1 HIS 691 HB3 0.02 0.00 -0.05 -0.04 3.20 3.13 1k7lB1 HIS 691 HD2 0.05 0.07 -0.15 -0.04 6.97 6.89 1k7lB1 HIS 691 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 1k7lB1 ARG 692 H 0.13 0.31 -0.08 -0.55 8.46 8.27 1k7lB1 ARG 692 HA 0.05 -0.00 0.37 -0.75 4.34 4.00 1k7lB1 ARG 692 HB2 0.05 0.14 0.25 -0.04 1.90 2.30 1k7lB1 ARG 692 HB3 0.04 0.10 0.12 -0.04 1.80 2.01 1k7lB1 ARG 692 HG2 0.02 -0.06 0.11 -0.04 1.67 1.71 1k7lB1 ARG 692 HG3 0.02 -0.01 0.10 -0.04 1.67 1.74 1k7lB1 ARG 692 HD2 0.01 -0.01 0.02 -0.04 3.22 3.21 1k7lB1 ARG 692 HD3 0.02 -0.00 0.03 -0.04 3.22 3.23 1k7lB1 LEU 693 H 0.04 0.28 -0.76 -0.55 8.37 7.38 1k7lB1 LEU 693 HA 0.02 0.00 0.73 -0.75 4.35 4.35 1k7lB1 LEU 693 HB2 0.02 0.08 0.02 -0.04 1.64 1.72 1k7lB1 LEU 693 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 1k7lB1 LEU 693 HG 0.02 0.01 -0.11 -0.04 1.64 1.52 1k7lB1 LEU 693 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1k7lB1 LEU 693 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1k7lB1 LEU 694 H 0.04 0.57 -0.06 -0.55 8.37 8.36 1k7lB1 LEU 694 HA 0.01 0.13 0.66 -0.75 4.35 4.39 1k7lB1 LEU 694 HB2 0.03 0.07 0.19 -0.04 1.64 1.88 1k7lB1 LEU 694 HB3 0.01 -0.04 0.04 -0.04 1.64 1.62 1k7lB1 LEU 694 HG -0.01 0.17 0.04 -0.04 1.64 1.80 1k7lB1 LEU 694 HD13 -0.06 -0.04 -0.03 -0.04 0.93 0.76 1k7lB1 LEU 694 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1k7lB1 GLN 695 H 0.04 0.22 -0.13 -0.55 8.47 8.05 1k7lB1 GLN 695 HA 0.03 0.03 0.34 -0.75 4.36 4.01 1k7lB1 GLN 695 HB2 0.02 -0.21 0.14 -0.04 2.15 2.06 1k7lB1 GLN 695 HB3 0.02 0.01 0.03 -0.04 2.02 2.03 1k7lB1 GLN 695 HG2 0.05 0.16 0.05 -0.04 2.40 2.62 1k7lB1 GLN 695 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 1k7lB1 GLN 695 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.89 1k7lB1 GLN 695 HE22 0.03 -0.04 -0.14 -0.04 7.69 7.50 1k7lB1 GLU 696 H 0.02 -0.22 -0.05 -0.55 8.60 7.79 1k7lB1 GLU 696 HA 0.01 0.17 0.44 -0.75 4.29 4.16 1k7lB1 GLU 696 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.03 1k7lB1 GLU 696 HB3 0.01 0.12 0.02 -0.04 1.99 2.09 1k7lB1 GLU 696 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 1k7lB1 GLU 696 HG3 0.01 -0.08 -0.31 -0.04 2.34 1.92 1k7lB1 GLY 697 H 0.01 -0.10 0.04 -0.55 8.43 7.84 1k7lB1 GLY 697 HA2 0.01 0.14 0.17 -0.51 4.01 3.82 1k7lB1 GLY 697 HA3 0.01 0.16 0.44 -0.51 4.01 4.12