============================================================================= 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 -10.223 21.479 24.520 -99.200 -91.000 HIS 5 0.900 -4.232 20.196 23.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hlvD1 HIS 687 HA -0.03 -0.10 0.21 -0.75 4.63 3.96 3hlvD1 HIS 687 HB2 -0.00 0.01 0.04 -0.04 3.26 3.28 3hlvD1 HIS 687 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.14 3hlvD1 HIS 687 HD2 0.03 0.00 -0.06 -0.04 6.97 6.90 3hlvD1 HIS 687 HE1 0.08 0.02 -0.03 -0.04 7.75 7.77 3hlvD1 LYS 688 H -0.05 0.10 0.09 -0.55 8.42 8.01 3hlvD1 LYS 688 HA 0.00 0.19 0.56 -0.75 4.32 4.32 3hlvD1 LYS 688 HB2 0.00 0.05 0.17 -0.04 1.87 2.06 3hlvD1 LYS 688 HB3 0.02 -0.24 0.04 -0.04 1.79 1.57 3hlvD1 LYS 688 HG2 -0.00 0.06 0.03 -0.04 1.46 1.50 3hlvD1 LYS 688 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 3hlvD1 LYS 688 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 3hlvD1 LYS 688 HD3 0.02 -0.04 -0.41 -0.04 1.68 1.20 3hlvD1 LYS 688 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 3hlvD1 LYS 688 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 3hlvD1 ILE 689 H -0.01 0.24 0.23 -0.55 8.25 8.16 3hlvD1 ILE 689 HA -0.03 0.12 0.42 -0.75 4.18 3.93 3hlvD1 ILE 689 HB -0.00 -0.04 0.16 -0.04 1.89 1.97 3hlvD1 ILE 689 HG12 -0.01 0.03 0.07 -0.04 1.49 1.54 3hlvD1 ILE 689 HG13 -0.00 0.06 0.13 -0.04 1.21 1.35 3hlvD1 ILE 689 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 3hlvD1 ILE 689 HD13 0.00 0.01 0.05 -0.04 0.88 0.90 3hlvD1 LEU 690 H 0.00 0.08 -0.15 -0.55 8.37 7.76 3hlvD1 LEU 690 HA -0.01 0.12 0.45 -0.75 4.35 4.16 3hlvD1 LEU 690 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 3hlvD1 LEU 690 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 3hlvD1 LEU 690 HG 0.01 0.03 -0.19 -0.04 1.64 1.45 3hlvD1 LEU 690 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 3hlvD1 LEU 690 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 3hlvD1 HIS 691 H 0.07 -0.00 -0.24 -0.55 8.41 7.70 3hlvD1 HIS 691 HA -0.04 0.07 0.40 -0.75 4.63 4.31 3hlvD1 HIS 691 HB2 -0.04 -0.06 0.12 -0.04 3.26 3.24 3hlvD1 HIS 691 HB3 -0.13 0.12 0.14 -0.04 3.20 3.28 3hlvD1 HIS 691 HD2 -0.12 0.01 -0.16 -0.04 6.97 6.66 3hlvD1 HIS 691 HE1 0.01 0.01 -0.01 -0.04 7.75 7.73 3hlvD1 ARG 692 H -0.06 0.40 -0.25 -0.55 8.46 8.00 3hlvD1 ARG 692 HA -0.13 0.09 0.46 -0.75 4.34 4.00 3hlvD1 ARG 692 HB2 -0.10 0.07 0.08 -0.04 1.90 1.92 3hlvD1 ARG 692 HB3 -0.06 0.00 -0.09 -0.04 1.80 1.61 3hlvD1 ARG 692 HG2 -0.05 0.00 -0.01 -0.04 1.67 1.57 3hlvD1 ARG 692 HG3 -0.27 -0.01 -0.07 -0.04 1.67 1.28 3hlvD1 ARG 692 HD2 -0.04 0.00 -0.06 -0.04 3.22 3.09 3hlvD1 ARG 692 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.12 3hlvD1 LEU 693 H -0.05 0.49 -0.05 -0.55 8.37 8.22 3hlvD1 LEU 693 HA -0.04 -0.02 0.43 -0.75 4.35 3.98 3hlvD1 LEU 693 HB2 -0.03 0.06 0.23 -0.04 1.64 1.86 3hlvD1 LEU 693 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 3hlvD1 LEU 693 HG -0.02 0.20 0.09 -0.04 1.64 1.86 3hlvD1 LEU 693 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 3hlvD1 LEU 693 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 3hlvD1 LEU 694 H -0.09 0.35 -0.49 -0.55 8.37 7.59 3hlvD1 LEU 694 HA -0.05 0.08 0.40 -0.75 4.35 4.02 3hlvD1 LEU 694 HB2 -0.11 0.12 0.09 -0.04 1.64 1.70 3hlvD1 LEU 694 HB3 -0.08 -0.03 0.07 -0.04 1.64 1.57 3hlvD1 LEU 694 HG -0.03 -0.01 -0.03 -0.04 1.64 1.53 3hlvD1 LEU 694 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.81 3hlvD1 LEU 694 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84 3hlvD1 GLN 695 H -0.10 0.29 -0.35 -0.55 8.47 7.76 3hlvD1 GLN 695 HA -0.05 0.16 0.83 -0.75 4.36 4.55 3hlvD1 GLN 695 HB2 -0.05 -0.06 0.11 -0.04 2.15 2.11 3hlvD1 GLN 695 HB3 -0.09 -0.03 0.04 -0.04 2.02 1.91 3hlvD1 GLN 695 HG2 -0.14 0.11 0.12 -0.04 2.40 2.45 3hlvD1 GLN 695 HG3 -0.07 -0.06 -0.03 -0.04 2.39 2.19 3hlvD1 GLN 695 HE21 -0.09 -0.06 -0.04 -0.04 6.97 6.74 3hlvD1 GLN 695 HE22 -0.05 -0.04 -0.04 -0.04 7.69 7.52 3hlvD1 ASP 696 H -0.05 0.13 -0.21 -0.55 8.40 7.72 3hlvD1 ASP 696 HA -0.02 0.05 0.33 -0.75 4.63 4.23 3hlvD1 ASP 696 HB2 -0.03 0.16 0.20 -0.04 2.71 3.00 3hlvD1 ASP 696 HB3 -0.02 -0.05 0.08 -0.04 2.70 2.66