============================================================================= 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 2 0.900 22.529 31.073 31.444 -99.200 -91.000 HIS 6 0.900 26.307 37.333 30.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hcdB1 HIS 687 H -0.18 0.13 0.09 -0.55 8.41 7.90 2hcdB1 HIS 687 HA 0.04 -0.05 0.33 -0.75 4.63 4.19 2hcdB1 HIS 687 HB2 0.17 0.33 0.05 -0.04 3.26 3.78 2hcdB1 HIS 687 HB3 0.08 -0.14 0.13 -0.04 3.20 3.22 2hcdB1 HIS 687 HD2 0.06 0.06 -0.16 -0.04 6.97 6.89 2hcdB1 HIS 687 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 2hcdB1 LYS 688 H 0.05 0.09 -0.04 -0.55 8.42 7.96 2hcdB1 LYS 688 HA 0.05 0.16 0.27 -0.75 4.32 4.04 2hcdB1 LYS 688 HB2 0.03 -0.11 0.14 -0.04 1.87 1.89 2hcdB1 LYS 688 HB3 0.02 0.07 0.02 -0.04 1.79 1.86 2hcdB1 LYS 688 HG2 -0.01 0.07 0.00 -0.04 1.46 1.49 2hcdB1 LYS 688 HG3 0.00 -0.07 0.05 -0.04 1.46 1.41 2hcdB1 LYS 688 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2hcdB1 LYS 688 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2hcdB1 LYS 688 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2hcdB1 LYS 688 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 2hcdB1 ILE 689 H 0.06 0.07 -0.06 -0.55 8.25 7.78 2hcdB1 ILE 689 HA 0.04 0.10 0.38 -0.75 4.18 3.95 2hcdB1 ILE 689 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 2hcdB1 ILE 689 HG12 0.03 0.06 0.04 -0.04 1.49 1.57 2hcdB1 ILE 689 HG13 0.04 -0.10 0.09 -0.04 1.21 1.20 2hcdB1 ILE 689 HG23 0.02 0.02 -0.10 -0.04 0.93 0.83 2hcdB1 ILE 689 HD13 0.03 0.02 0.02 -0.04 0.88 0.90 2hcdB1 LEU 690 H 0.08 0.04 -0.15 -0.55 8.37 7.79 2hcdB1 LEU 690 HA 0.00 0.03 0.35 -0.75 4.35 3.97 2hcdB1 LEU 690 HB2 0.03 -0.09 0.09 -0.04 1.64 1.62 2hcdB1 LEU 690 HB3 -0.07 0.11 -0.07 -0.04 1.64 1.57 2hcdB1 LEU 690 HG -0.03 -0.04 0.03 -0.04 1.64 1.56 2hcdB1 LEU 690 HD13 -0.19 0.01 0.00 -0.04 0.93 0.71 2hcdB1 LEU 690 HD23 -0.06 0.01 0.06 -0.04 0.89 0.85 2hcdB1 HIS 691 H 0.17 0.40 -0.52 -0.55 8.41 7.91 2hcdB1 HIS 691 HA 0.01 0.05 0.55 -0.75 4.63 4.49 2hcdB1 HIS 691 HB2 0.04 0.28 0.16 -0.04 3.26 3.71 2hcdB1 HIS 691 HB3 0.02 -0.02 -0.05 -0.04 3.20 3.11 2hcdB1 HIS 691 HD2 0.01 -0.01 -0.04 -0.04 6.97 6.88 2hcdB1 HIS 691 HE1 0.05 -0.03 -0.01 -0.04 7.75 7.71 2hcdB1 ARG 692 H 0.11 0.40 0.09 -0.55 8.46 8.51 2hcdB1 ARG 692 HA 0.06 0.13 0.42 -0.75 4.34 4.20 2hcdB1 ARG 692 HB2 0.05 0.07 0.19 -0.04 1.90 2.17 2hcdB1 ARG 692 HB3 0.03 -0.02 0.03 -0.04 1.80 1.81 2hcdB1 ARG 692 HG2 0.04 0.04 0.06 -0.04 1.67 1.77 2hcdB1 ARG 692 HG3 0.03 -0.06 0.02 -0.04 1.67 1.62 2hcdB1 ARG 692 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 2hcdB1 ARG 692 HD3 0.02 0.05 0.01 -0.04 3.22 3.26 2hcdB1 LEU 693 H 0.03 0.44 -0.18 -0.55 8.37 8.11 2hcdB1 LEU 693 HA 0.01 0.06 0.43 -0.75 4.35 4.09 2hcdB1 LEU 693 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 2hcdB1 LEU 693 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 2hcdB1 LEU 693 HG 0.02 0.18 -0.00 -0.04 1.64 1.79 2hcdB1 LEU 693 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.80 2hcdB1 LEU 693 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2hcdB1 LEU 694 H -0.03 0.36 -0.31 -0.55 8.37 7.85 2hcdB1 LEU 694 HA -0.03 0.03 0.47 -0.75 4.35 4.07 2hcdB1 LEU 694 HB2 -0.10 0.13 0.13 -0.04 1.64 1.76 2hcdB1 LEU 694 HB3 -0.07 -0.07 0.21 -0.04 1.64 1.67 2hcdB1 LEU 694 HG -0.07 0.10 0.12 -0.04 1.64 1.75 2hcdB1 LEU 694 HD13 -0.15 -0.03 0.04 -0.04 0.93 0.75 2hcdB1 LEU 694 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 2hcdB1 GLN 695 H 0.00 0.16 -1.54 -0.55 8.47 6.54 2hcdB1 GLN 695 HA 0.01 0.07 0.15 -0.75 4.36 3.83