============================================================================= 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 27.181 13.404 27.200 -99.200 -91.000 HIS 5 0.900 24.946 7.778 21.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7rB1 HIS 687 HA 0.02 -0.03 0.21 -0.75 4.63 4.08 1x7rB1 HIS 687 HB2 0.00 0.01 -0.02 -0.04 3.26 3.22 1x7rB1 HIS 687 HB3 0.00 0.04 0.06 -0.04 3.20 3.26 1x7rB1 HIS 687 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.93 1x7rB1 HIS 687 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 1x7rB1 LYS 688 H 0.23 0.27 0.12 -0.55 8.42 8.48 1x7rB1 LYS 688 HA -0.00 0.10 0.46 -0.75 4.32 4.12 1x7rB1 LYS 688 HB2 0.06 0.00 0.13 -0.04 1.87 2.02 1x7rB1 LYS 688 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 1x7rB1 LYS 688 HG2 -0.16 0.02 0.03 -0.04 1.46 1.31 1x7rB1 LYS 688 HG3 -0.08 0.02 0.07 -0.04 1.46 1.43 1x7rB1 LYS 688 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1x7rB1 LYS 688 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1x7rB1 LYS 688 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 1x7rB1 LYS 688 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1x7rB1 ILE 689 H 0.08 0.16 -0.09 -0.55 8.25 7.85 1x7rB1 ILE 689 HA 0.04 0.12 0.47 -0.75 4.18 4.06 1x7rB1 ILE 689 HB 0.04 -0.01 0.07 -0.04 1.89 1.96 1x7rB1 ILE 689 HG12 0.03 0.03 0.02 -0.04 1.49 1.53 1x7rB1 ILE 689 HG13 0.04 -0.04 0.05 -0.04 1.21 1.22 1x7rB1 ILE 689 HG23 0.02 0.02 -0.11 -0.04 0.93 0.81 1x7rB1 ILE 689 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 1x7rB1 LEU 690 H 0.07 0.09 -0.22 -0.55 8.37 7.76 1x7rB1 LEU 690 HA 0.03 0.05 0.34 -0.75 4.35 4.03 1x7rB1 LEU 690 HB2 0.05 -0.02 0.08 -0.04 1.64 1.71 1x7rB1 LEU 690 HB3 0.09 0.10 0.09 -0.04 1.64 1.89 1x7rB1 LEU 690 HG 0.06 0.03 -0.23 -0.04 1.64 1.46 1x7rB1 LEU 690 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 1x7rB1 LEU 690 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 1x7rB1 HIS 691 H 0.15 0.59 -0.17 -0.55 8.41 8.43 1x7rB1 HIS 691 HA 0.00 0.02 0.36 -0.75 4.63 4.26 1x7rB1 HIS 691 HB2 -0.02 0.01 0.08 -0.04 3.26 3.30 1x7rB1 HIS 691 HB3 -0.02 0.06 0.16 -0.04 3.20 3.34 1x7rB1 HIS 691 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.91 1x7rB1 HIS 691 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 1x7rB1 ARG 692 H 0.07 0.46 -0.23 -0.55 8.46 8.20 1x7rB1 ARG 692 HA -0.12 -0.00 0.42 -0.75 4.34 3.88 1x7rB1 ARG 692 HB2 0.04 0.07 0.18 -0.04 1.90 2.14 1x7rB1 ARG 692 HB3 0.01 0.06 0.22 -0.04 1.80 2.05 1x7rB1 ARG 692 HG2 -0.02 0.01 -0.15 -0.04 1.67 1.47 1x7rB1 ARG 692 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 1x7rB1 ARG 692 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1x7rB1 ARG 692 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 1x7rB1 LEU 693 H -0.01 0.65 0.01 -0.55 8.37 8.47 1x7rB1 LEU 693 HA -0.02 0.00 0.38 -0.75 4.35 3.96 1x7rB1 LEU 693 HB2 0.00 0.08 0.14 -0.04 1.64 1.81 1x7rB1 LEU 693 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.55 1x7rB1 LEU 693 HG -0.00 -0.02 0.03 -0.04 1.64 1.61 1x7rB1 LEU 693 HD13 0.00 0.04 0.01 -0.04 0.93 0.93 1x7rB1 LEU 693 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 1x7rB1 LEU 694 H -0.05 0.49 -0.29 -0.55 8.37 7.98 1x7rB1 LEU 694 HA -0.03 0.01 0.48 -0.75 4.35 4.06 1x7rB1 LEU 694 HB2 -0.05 0.10 0.11 -0.04 1.64 1.76 1x7rB1 LEU 694 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1x7rB1 LEU 694 HG -0.00 0.03 0.01 -0.04 1.64 1.64 1x7rB1 LEU 694 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 1x7rB1 LEU 694 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1x7rB1 GLN 695 H -0.15 0.39 -0.29 -0.55 8.47 7.88 1x7rB1 GLN 695 HA -0.09 0.06 0.43 -0.75 4.36 4.01 1x7rB1 GLN 695 HB2 -0.23 0.14 0.17 -0.04 2.15 2.19 1x7rB1 GLN 695 HB3 -0.12 -0.08 0.08 -0.04 2.02 1.86 1x7rB1 GLN 695 HG2 -0.15 -0.04 -0.01 -0.04 2.40 2.16 1x7rB1 GLN 695 HG3 -0.45 0.09 0.01 -0.04 2.39 2.00 1x7rB1 GLN 695 HE21 0.11 -0.05 -0.02 -0.04 6.97 6.97 1x7rB1 GLN 695 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62