============================================================================= 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 4.003 0.048 8.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dzyE1 LYS 688 HA 0.47 0.00 0.18 -0.75 4.32 4.22 3dzyE1 LYS 688 HB2 0.06 0.02 0.01 -0.04 1.87 1.92 3dzyE1 LYS 688 HB3 0.08 0.04 0.12 -0.04 1.79 1.99 3dzyE1 LYS 688 HG2 0.19 0.00 0.06 -0.04 1.46 1.67 3dzyE1 LYS 688 HG3 0.08 -0.01 0.05 -0.04 1.46 1.54 3dzyE1 LYS 688 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 3dzyE1 LYS 688 HD3 0.04 0.02 0.03 -0.04 1.68 1.73 3dzyE1 LYS 688 HE2 0.03 0.02 0.01 -0.04 2.99 3.02 3dzyE1 LYS 688 HE3 0.06 -0.00 0.02 -0.04 2.99 3.03 3dzyE1 ILE 689 H 0.04 -0.29 0.30 -0.55 8.25 7.74 3dzyE1 ILE 689 HA 0.04 0.21 0.76 -0.75 4.18 4.43 3dzyE1 ILE 689 HB 0.01 -0.01 0.05 -0.04 1.89 1.91 3dzyE1 ILE 689 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 3dzyE1 ILE 689 HG13 0.02 0.06 0.03 -0.04 1.21 1.28 3dzyE1 ILE 689 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 3dzyE1 ILE 689 HD13 0.03 -0.01 -0.34 -0.04 0.88 0.51 3dzyE1 LEU 690 H 0.01 -0.16 0.27 -0.55 8.37 7.94 3dzyE1 LEU 690 HA -0.01 0.14 0.55 -0.75 4.35 4.27 3dzyE1 LEU 690 HB2 -0.09 0.06 0.16 -0.04 1.64 1.74 3dzyE1 LEU 690 HB3 -0.08 0.05 -0.00 -0.04 1.64 1.57 3dzyE1 LEU 690 HG -0.02 -0.03 0.06 -0.04 1.64 1.61 3dzyE1 LEU 690 HD13 -0.05 0.03 0.03 -0.04 0.93 0.90 3dzyE1 LEU 690 HD23 -0.03 0.01 0.03 -0.04 0.89 0.87 3dzyE1 HIS 691 H 0.05 0.10 -0.12 -0.55 8.41 7.89 3dzyE1 HIS 691 HA 0.00 0.09 0.29 -0.75 4.63 4.25 3dzyE1 HIS 691 HB2 0.00 -0.01 -0.11 -0.04 3.26 3.10 3dzyE1 HIS 691 HB3 0.00 0.07 -0.12 -0.04 3.20 3.11 3dzyE1 HIS 691 HD2 0.00 0.02 0.00 -0.04 6.97 6.95 3dzyE1 HIS 691 HE1 0.00 0.02 0.02 -0.04 7.75 7.75 3dzyE1 ARG 692 H 0.07 0.10 -0.86 -0.55 8.46 7.23 3dzyE1 ARG 692 HA 0.05 0.09 0.35 -0.75 4.34 4.08 3dzyE1 ARG 692 HB2 0.04 -0.03 -0.01 -0.04 1.90 1.86 3dzyE1 ARG 692 HB3 0.03 0.18 0.05 -0.04 1.80 2.01 3dzyE1 ARG 692 HG2 0.02 0.01 -0.12 -0.04 1.67 1.53 3dzyE1 ARG 692 HG3 0.02 -0.01 0.00 -0.04 1.67 1.64 3dzyE1 ARG 692 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 3dzyE1 ARG 692 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3dzyE1 LEU 693 H 0.01 0.21 -0.07 -0.55 8.37 7.98 3dzyE1 LEU 693 HA 0.01 0.13 0.53 -0.75 4.35 4.27 3dzyE1 LEU 693 HB2 -0.00 0.02 0.11 -0.04 1.64 1.72 3dzyE1 LEU 693 HB3 -0.00 0.01 0.12 -0.04 1.64 1.73 3dzyE1 LEU 693 HG 0.01 0.00 0.02 -0.04 1.64 1.63 3dzyE1 LEU 693 HD13 0.00 -0.04 0.15 -0.04 0.93 1.00 3dzyE1 LEU 693 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 3dzyE1 LEU 694 H 0.01 0.38 -0.27 -0.55 8.37 7.94 3dzyE1 LEU 694 HA -0.00 0.10 0.59 -0.75 4.35 4.29 3dzyE1 LEU 694 HB2 -0.00 0.06 0.02 -0.04 1.64 1.67 3dzyE1 LEU 694 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.59 3dzyE1 LEU 694 HG -0.03 -0.03 -0.08 -0.04 1.64 1.47 3dzyE1 LEU 694 HD13 -0.11 -0.02 -0.22 -0.04 0.93 0.54 3dzyE1 LEU 694 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 3dzyE1 GLN 695 H 0.03 0.24 -0.35 -0.55 8.47 7.84 3dzyE1 GLN 695 HA 0.02 0.17 0.84 -0.75 4.36 4.64 3dzyE1 GLN 695 HB2 0.04 0.12 0.11 -0.04 2.15 2.38 3dzyE1 GLN 695 HB3 0.02 -0.07 0.16 -0.04 2.02 2.09 3dzyE1 GLN 695 HG2 0.04 -0.01 -0.03 -0.04 2.40 2.36 3dzyE1 GLN 695 HG3 0.07 0.01 -0.08 -0.04 2.39 2.35 3dzyE1 GLN 695 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3dzyE1 GLN 695 HE22 0.02 0.00 0.00 -0.04 7.69 7.68 3dzyE1 ASP 696 H 0.01 0.27 -0.40 -0.55 8.40 7.73 3dzyE1 ASP 696 HA 0.01 0.09 0.86 -0.75 4.63 4.83 3dzyE1 ASP 696 HB2 0.01 0.21 0.11 -0.04 2.71 3.00 3dzyE1 ASP 696 HB3 0.01 -0.08 -0.03 -0.04 2.70 2.56 3dzyE1 SER 697 H 0.01 0.16 -0.02 -0.55 8.46 8.06 3dzyE1 SER 697 HA 0.00 0.29 0.76 -0.75 4.49 4.79 3dzyE1 SER 697 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 3dzyE1 SER 697 HB3 0.00 0.07 -0.14 -0.04 3.93 3.82