============================================================================= 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 30.944 32.552 -3.306 -99.200 -91.000 HIS 7 0.900 33.697 25.540 -9.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kmgB1 GLU 685 HA -0.01 0.02 0.18 -0.75 4.29 3.72 3kmgB1 ARG 686 H 0.07 0.18 0.07 -0.55 8.46 8.23 3kmgB1 ARG 686 HA -0.06 0.15 0.70 -0.75 4.34 4.37 3kmgB1 ARG 686 HB2 0.07 0.01 0.05 -0.04 1.90 1.99 3kmgB1 ARG 686 HB3 -0.16 0.00 0.15 -0.04 1.80 1.75 3kmgB1 HIS 687 H 0.12 0.26 -0.38 -0.55 8.41 7.87 3kmgB1 HIS 687 HA 0.02 0.17 0.84 -0.75 4.63 4.91 3kmgB1 HIS 687 HB2 0.01 0.07 0.09 -0.04 3.26 3.39 3kmgB1 HIS 687 HB3 0.02 -0.10 0.11 -0.04 3.20 3.19 3kmgB1 HIS 687 HD2 0.01 -0.03 -0.00 -0.04 6.97 6.90 3kmgB1 HIS 687 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.66 3kmgB1 LYS 688 H 0.02 0.26 -0.12 -0.55 8.42 8.03 3kmgB1 LYS 688 HA 0.12 0.12 0.19 -0.75 4.32 4.00 3kmgB1 LYS 688 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 3kmgB1 LYS 688 HB3 0.04 0.04 -0.01 -0.04 1.79 1.81 3kmgB1 LYS 688 HG2 0.05 0.06 0.01 -0.04 1.46 1.54 3kmgB1 LYS 688 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 3kmgB1 LYS 688 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 3kmgB1 LYS 688 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 3kmgB1 LYS 688 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 3kmgB1 LYS 688 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 3kmgB1 ILE 689 H 0.05 0.09 -0.11 -0.55 8.25 7.73 3kmgB1 ILE 689 HA 0.03 0.12 0.34 -0.75 4.18 3.91 3kmgB1 ILE 689 HB 0.04 -0.04 0.08 -0.04 1.89 1.93 3kmgB1 ILE 689 HG12 0.01 0.05 0.01 -0.04 1.49 1.52 3kmgB1 ILE 689 HG13 0.02 -0.08 0.05 -0.04 1.21 1.16 3kmgB1 ILE 689 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 3kmgB1 ILE 689 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 3kmgB1 LEU 690 H 0.09 0.05 -0.16 -0.55 8.37 7.81 3kmgB1 LEU 690 HA 0.05 0.07 0.38 -0.75 4.35 4.09 3kmgB1 LEU 690 HB2 0.12 -0.08 0.10 -0.04 1.64 1.73 3kmgB1 LEU 690 HB3 0.08 0.09 -0.00 -0.04 1.64 1.76 3kmgB1 LEU 690 HG 0.02 0.04 0.01 -0.04 1.64 1.67 3kmgB1 LEU 690 HD13 0.03 0.00 0.00 -0.04 0.93 0.93 3kmgB1 LEU 690 HD23 0.02 0.00 0.00 -0.04 0.89 0.87 3kmgB1 HIS 691 H 0.18 0.53 -0.22 -0.55 8.41 8.34 3kmgB1 HIS 691 HA 0.01 0.02 0.37 -0.75 4.63 4.28 3kmgB1 HIS 691 HB2 0.04 0.00 0.04 -0.04 3.26 3.31 3kmgB1 HIS 691 HB3 0.03 0.12 0.09 -0.04 3.20 3.39 3kmgB1 HIS 691 HD2 0.01 -0.02 0.02 -0.04 6.97 6.94 3kmgB1 HIS 691 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 3kmgB1 ARG 692 H 0.01 0.41 -0.14 -0.55 8.46 8.19 3kmgB1 ARG 692 HA -0.20 0.00 0.51 -0.75 4.34 3.90 3kmgB1 ARG 692 HB2 -0.02 0.09 0.20 -0.04 1.90 2.13 3kmgB1 ARG 692 HB3 -0.05 -0.02 0.00 -0.04 1.80 1.69 3kmgB1 ARG 692 HG2 -0.11 -0.04 0.04 -0.04 1.67 1.52 3kmgB1 ARG 692 HG3 -0.03 0.14 0.07 -0.04 1.67 1.82 3kmgB1 ARG 692 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 3kmgB1 ARG 692 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.12 3kmgB1 LEU 693 H -0.00 0.49 -0.07 -0.55 8.37 8.24 3kmgB1 LEU 693 HA -0.01 0.02 0.44 -0.75 4.35 4.03 3kmgB1 LEU 693 HB2 0.01 0.09 0.14 -0.04 1.64 1.84 3kmgB1 LEU 693 HB3 0.00 -0.04 0.03 -0.04 1.64 1.59 3kmgB1 LEU 693 HG 0.01 0.15 0.02 -0.04 1.64 1.79 3kmgB1 LEU 693 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 3kmgB1 LEU 693 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.83 3kmgB1 LEU 694 H 0.01 0.33 -0.33 -0.55 8.37 7.83 3kmgB1 LEU 694 HA 0.01 0.01 0.38 -0.75 4.35 3.99 3kmgB1 LEU 694 HB2 0.07 0.07 0.13 -0.04 1.64 1.87 3kmgB1 LEU 694 HB3 0.04 -0.08 0.01 -0.04 1.64 1.57 3kmgB1 LEU 694 HG 0.02 0.05 0.00 -0.04 1.64 1.68 3kmgB1 LEU 694 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.82 3kmgB1 LEU 694 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 3kmgB1 GLN 695 H -0.07 0.27 -0.31 -0.55 8.47 7.81 3kmgB1 GLN 695 HA -0.02 0.16 0.71 -0.75 4.36 4.46 3kmgB1 GLN 695 HB2 -0.08 0.00 -0.02 -0.04 2.15 2.02 3kmgB1 GLN 695 HB3 -0.15 0.02 0.09 -0.04 2.02 1.93 3kmgB1 GLN 695 HG2 -0.04 -0.05 0.02 -0.04 2.40 2.29 3kmgB1 GLN 695 HG3 -0.03 -0.01 0.05 -0.04 2.39 2.36 3kmgB1 GLN 695 HE21 0.01 -0.03 0.01 -0.04 6.97 6.93 3kmgB1 GLN 695 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65