============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 4 0.900 7.568 -20.841 -7.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1zC1 LYS 688 HA 0.00 0.00 0.22 -0.75 4.32 3.80 2b1zC1 LYS 688 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 2b1zC1 LYS 688 HB3 0.03 -0.18 0.02 -0.04 1.79 1.62 2b1zC1 LYS 688 HG2 0.00 0.00 0.07 -0.04 1.46 1.50 2b1zC1 LYS 688 HG3 -0.02 0.06 0.06 -0.04 1.46 1.52 2b1zC1 LYS 688 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2b1zC1 LYS 688 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 2b1zC1 LYS 688 HE2 -0.03 0.03 0.02 -0.04 2.99 2.97 2b1zC1 LYS 688 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 2b1zC1 ILE 689 H 0.02 0.16 0.13 -0.55 8.25 8.01 2b1zC1 ILE 689 HA 0.03 0.13 0.44 -0.75 4.18 4.03 2b1zC1 ILE 689 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 2b1zC1 ILE 689 HG12 0.01 0.05 0.04 -0.04 1.49 1.55 2b1zC1 ILE 689 HG13 0.01 -0.04 0.10 -0.04 1.21 1.24 2b1zC1 ILE 689 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 2b1zC1 ILE 689 HD13 0.01 0.02 0.03 -0.04 0.88 0.89 2b1zC1 LEU 690 H 0.04 0.08 -0.08 -0.55 8.37 7.86 2b1zC1 LEU 690 HA 0.02 0.09 0.41 -0.75 4.35 4.12 2b1zC1 LEU 690 HB2 0.02 0.01 0.08 -0.04 1.64 1.72 2b1zC1 LEU 690 HB3 0.05 -0.02 0.04 -0.04 1.64 1.66 2b1zC1 LEU 690 HG 0.03 0.04 -0.23 -0.04 1.64 1.44 2b1zC1 LEU 690 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2b1zC1 LEU 690 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2b1zC1 HIS 691 H 0.14 0.08 -0.42 -0.55 8.41 7.66 2b1zC1 HIS 691 HA 0.00 0.03 0.38 -0.75 4.63 4.29 2b1zC1 HIS 691 HB2 0.00 -0.06 0.09 -0.04 3.26 3.26 2b1zC1 HIS 691 HB3 0.00 0.18 0.11 -0.04 3.20 3.45 2b1zC1 HIS 691 HD2 0.00 0.01 -0.10 -0.04 6.97 6.84 2b1zC1 HIS 691 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 2b1zC1 ARG 692 H 0.10 0.36 -0.11 -0.55 8.46 8.26 2b1zC1 ARG 692 HA 0.02 0.02 0.39 -0.75 4.34 4.02 2b1zC1 ARG 692 HB2 0.05 0.02 0.11 -0.04 1.90 2.04 2b1zC1 ARG 692 HB3 0.03 0.06 0.12 -0.04 1.80 1.97 2b1zC1 ARG 692 HG2 0.01 -0.01 -0.00 -0.04 1.67 1.63 2b1zC1 ARG 692 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 2b1zC1 ARG 692 HD2 0.01 0.02 -0.16 -0.04 3.22 3.06 2b1zC1 ARG 692 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2b1zC1 LEU 693 H 0.01 0.54 -0.11 -0.55 8.37 8.26 2b1zC1 LEU 693 HA -0.00 0.02 0.42 -0.75 4.35 4.03 2b1zC1 LEU 693 HB2 0.00 0.03 0.13 -0.04 1.64 1.76 2b1zC1 LEU 693 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.58 2b1zC1 LEU 693 HG 0.01 0.22 0.03 -0.04 1.64 1.86 2b1zC1 LEU 693 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 2b1zC1 LEU 693 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2b1zC1 LEU 694 H -0.03 0.52 -0.18 -0.55 8.37 8.13 2b1zC1 LEU 694 HA -0.03 -0.00 0.44 -0.75 4.35 4.00 2b1zC1 LEU 694 HB2 -0.11 0.15 0.15 -0.04 1.64 1.78 2b1zC1 LEU 694 HB3 -0.08 -0.06 0.01 -0.04 1.64 1.47 2b1zC1 LEU 694 HG -0.02 0.02 0.05 -0.04 1.64 1.64 2b1zC1 LEU 694 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 2b1zC1 LEU 694 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 2b1zC1 GLN 695 H -0.07 0.32 -0.34 -0.55 8.47 7.83 2b1zC1 GLN 695 HA -0.05 0.05 0.47 -0.75 4.36 4.08 2b1zC1 GLN 695 HB2 -0.03 0.12 0.13 -0.04 2.15 2.33 2b1zC1 GLN 695 HB3 -0.03 -0.07 0.07 -0.04 2.02 1.95 2b1zC1 GLN 695 HG2 -0.10 -0.05 -0.03 -0.04 2.40 2.18 2b1zC1 GLN 695 HG3 -0.18 0.22 0.02 -0.04 2.39 2.41 2b1zC1 GLN 695 HE21 0.06 -0.05 -0.03 -0.04 6.97 6.90 2b1zC1 GLN 695 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65