============================================================================= 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 7.151 -21.173 -7.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hlvC1 LYS 688 HA 0.02 -0.03 0.24 -0.75 4.32 3.80 3hlvC1 LYS 688 HB2 0.11 0.04 0.06 -0.04 1.87 2.03 3hlvC1 LYS 688 HB3 0.07 -0.15 -0.04 -0.04 1.79 1.62 3hlvC1 LYS 688 HG2 0.03 -0.01 0.04 -0.04 1.46 1.49 3hlvC1 LYS 688 HG3 0.03 0.04 0.06 -0.04 1.46 1.55 3hlvC1 LYS 688 HD2 0.07 -0.01 0.01 -0.04 1.69 1.72 3hlvC1 LYS 688 HD3 0.04 0.04 0.02 -0.04 1.68 1.73 3hlvC1 LYS 688 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 3hlvC1 LYS 688 HE3 0.08 -0.04 0.03 -0.04 2.99 3.02 3hlvC1 ILE 689 H 0.02 0.15 0.12 -0.55 8.25 7.99 3hlvC1 ILE 689 HA 0.02 0.12 0.39 -0.75 4.18 3.96 3hlvC1 ILE 689 HB 0.02 -0.06 0.14 -0.04 1.89 1.95 3hlvC1 ILE 689 HG12 0.01 0.05 0.05 -0.04 1.49 1.56 3hlvC1 ILE 689 HG13 0.01 0.04 0.06 -0.04 1.21 1.28 3hlvC1 ILE 689 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 3hlvC1 ILE 689 HD13 0.01 -0.01 0.10 -0.04 0.88 0.94 3hlvC1 LEU 690 H 0.03 0.11 -0.02 -0.55 8.37 7.94 3hlvC1 LEU 690 HA 0.02 0.08 0.39 -0.75 4.35 4.08 3hlvC1 LEU 690 HB2 0.01 -0.00 0.09 -0.04 1.64 1.70 3hlvC1 LEU 690 HB3 0.02 0.00 0.00 -0.04 1.64 1.62 3hlvC1 LEU 690 HG -0.01 0.02 -0.10 -0.04 1.64 1.51 3hlvC1 LEU 690 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 3hlvC1 LEU 690 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 3hlvC1 HIS 691 H 0.12 0.09 -0.59 -0.55 8.41 7.49 3hlvC1 HIS 691 HA 0.00 0.03 0.28 -0.75 4.63 4.19 3hlvC1 HIS 691 HB2 0.00 -0.08 0.06 -0.04 3.26 3.20 3hlvC1 HIS 691 HB3 0.00 0.20 0.08 -0.04 3.20 3.44 3hlvC1 HIS 691 HD2 0.00 -0.02 0.00 -0.04 6.97 6.91 3hlvC1 HIS 691 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 3hlvC1 ARG 692 H 0.12 0.44 -0.04 -0.55 8.46 8.43 3hlvC1 ARG 692 HA 0.07 0.03 0.49 -0.75 4.34 4.18 3hlvC1 ARG 692 HB2 0.04 0.13 0.22 -0.04 1.90 2.24 3hlvC1 ARG 692 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 3hlvC1 ARG 692 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.64 3hlvC1 ARG 692 HG3 0.02 0.23 0.09 -0.04 1.67 1.96 3hlvC1 ARG 692 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 3hlvC1 ARG 692 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3hlvC1 LEU 693 H 0.04 0.55 -0.07 -0.55 8.37 8.34 3hlvC1 LEU 693 HA 0.02 -0.03 0.30 -0.75 4.35 3.88 3hlvC1 LEU 693 HB2 0.02 0.06 0.12 -0.04 1.64 1.79 3hlvC1 LEU 693 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 3hlvC1 LEU 693 HG 0.02 0.10 0.00 -0.04 1.64 1.72 3hlvC1 LEU 693 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 3hlvC1 LEU 693 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 3hlvC1 LEU 694 H 0.02 0.35 -0.52 -0.55 8.37 7.68 3hlvC1 LEU 694 HA -0.00 0.04 0.53 -0.75 4.35 4.16 3hlvC1 LEU 694 HB2 -0.04 0.15 0.17 -0.04 1.64 1.88 3hlvC1 LEU 694 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.52 3hlvC1 LEU 694 HG -0.07 -0.05 -0.00 -0.04 1.64 1.48 3hlvC1 LEU 694 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.90 3hlvC1 LEU 694 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 3hlvC1 GLN 695 H 0.05 0.36 0.02 -0.55 8.47 8.34 3hlvC1 GLN 695 HA 0.02 0.04 0.51 -0.75 4.36 4.17 3hlvC1 GLN 695 HB2 0.08 -0.02 0.14 -0.04 2.15 2.30 3hlvC1 GLN 695 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 3hlvC1 GLN 695 HG2 0.04 -0.06 0.03 -0.04 2.40 2.37 3hlvC1 GLN 695 HG3 0.03 -0.00 0.02 -0.04 2.39 2.39 3hlvC1 GLN 695 HE21 0.01 -0.03 0.05 -0.04 6.97 6.96 3hlvC1 GLN 695 HE22 0.02 -0.00 0.09 -0.04 7.69 7.75 3hlvC1 ASP 696 H 0.02 0.18 -0.55 -0.55 8.40 7.50 3hlvC1 ASP 696 HA 0.01 0.11 0.38 -0.75 4.63 4.38 3hlvC1 ASP 696 HB2 0.02 0.04 -0.07 -0.04 2.71 2.66 3hlvC1 ASP 696 HB3 0.01 0.05 0.01 -0.04 2.70 2.74