============================================================================= 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 19.194 -22.390 40.521 -99.200 -91.000 HIS 6 0.900 12.777 -19.044 34.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qgwC1 LYS 686 HA -0.23 -0.02 0.20 -0.75 4.32 3.51 2qgwC1 HIS 687 H -0.17 0.23 -0.01 -0.55 8.41 7.91 2qgwC1 HIS 687 HA -0.06 0.21 0.77 -0.75 4.63 4.79 2qgwC1 HIS 687 HB2 -0.01 -0.02 0.18 -0.04 3.26 3.37 2qgwC1 HIS 687 HB3 -0.02 0.02 0.07 -0.04 3.20 3.23 2qgwC1 HIS 687 HD2 -0.03 0.04 -0.10 -0.04 6.97 6.83 2qgwC1 HIS 687 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.68 2qgwC1 LYS 688 H -0.03 0.24 -0.23 -0.55 8.42 7.85 2qgwC1 LYS 688 HA 0.07 0.08 0.51 -0.75 4.32 4.22 2qgwC1 LYS 688 HB2 0.34 0.08 0.10 -0.04 1.87 2.34 2qgwC1 LYS 688 HB3 0.17 -0.19 0.01 -0.04 1.79 1.74 2qgwC1 LYS 688 HG2 0.10 0.02 0.03 -0.04 1.46 1.57 2qgwC1 LYS 688 HG3 0.06 0.01 0.05 -0.04 1.46 1.55 2qgwC1 LYS 688 HD2 0.03 0.04 -0.03 -0.04 1.69 1.69 2qgwC1 LYS 688 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.48 2qgwC1 LYS 688 HE2 -0.02 0.07 -0.03 -0.04 2.99 2.97 2qgwC1 LYS 688 HE3 -0.07 0.04 -0.06 -0.04 2.99 2.85 2qgwC1 ILE 689 H 0.06 0.16 0.20 -0.55 8.25 8.12 2qgwC1 ILE 689 HA 0.05 0.15 0.38 -0.75 4.18 4.01 2qgwC1 ILE 689 HB 0.03 -0.05 0.14 -0.04 1.89 1.97 2qgwC1 ILE 689 HG12 0.03 0.06 0.05 -0.04 1.49 1.59 2qgwC1 ILE 689 HG13 0.04 -0.00 0.13 -0.04 1.21 1.34 2qgwC1 ILE 689 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 2qgwC1 ILE 689 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 2qgwC1 LEU 690 H 0.05 0.06 -0.10 -0.55 8.37 7.83 2qgwC1 LEU 690 HA 0.01 0.09 0.31 -0.75 4.35 4.01 2qgwC1 LEU 690 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 2qgwC1 LEU 690 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 2qgwC1 LEU 690 HG -0.08 0.03 -0.16 -0.04 1.64 1.40 2qgwC1 LEU 690 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 2qgwC1 LEU 690 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 2qgwC1 HIS 691 H 0.12 0.03 -0.28 -0.55 8.41 7.73 2qgwC1 HIS 691 HA 0.01 0.02 0.39 -0.75 4.63 4.29 2qgwC1 HIS 691 HB2 0.01 0.21 0.10 -0.04 3.26 3.55 2qgwC1 HIS 691 HB3 0.01 0.06 -0.05 -0.04 3.20 3.18 2qgwC1 HIS 691 HD2 -0.00 0.02 0.02 -0.04 6.97 6.96 2qgwC1 HIS 691 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 2qgwC1 ARG 692 H 0.12 0.33 -0.22 -0.55 8.46 8.14 2qgwC1 ARG 692 HA 0.06 0.07 0.35 -0.75 4.34 4.07 2qgwC1 ARG 692 HB2 0.04 0.01 0.06 -0.04 1.90 1.96 2qgwC1 ARG 692 HB3 0.07 -0.01 0.04 -0.04 1.80 1.86 2qgwC1 ARG 692 HG2 0.05 -0.01 0.05 -0.04 1.67 1.71 2qgwC1 ARG 692 HG3 0.03 0.07 -0.35 -0.04 1.67 1.38 2qgwC1 ARG 692 HD2 0.02 0.00 -0.05 -0.04 3.22 3.16 2qgwC1 ARG 692 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 2qgwC1 LEU 693 H 0.04 0.43 -0.20 -0.55 8.37 8.09 2qgwC1 LEU 693 HA 0.02 0.05 0.50 -0.75 4.35 4.15 2qgwC1 LEU 693 HB2 0.01 0.05 0.12 -0.04 1.64 1.77 2qgwC1 LEU 693 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.53 2qgwC1 LEU 693 HG 0.02 0.10 -0.05 -0.04 1.64 1.67 2qgwC1 LEU 693 HD13 0.01 -0.05 -0.11 -0.04 0.93 0.74 2qgwC1 LEU 693 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2qgwC1 LEU 694 H 0.01 0.54 -0.11 -0.55 8.37 8.26 2qgwC1 LEU 694 HA -0.01 -0.00 0.48 -0.75 4.35 4.07 2qgwC1 LEU 694 HB2 -0.03 0.17 0.19 -0.04 1.64 1.94 2qgwC1 LEU 694 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.52 2qgwC1 LEU 694 HG -0.03 0.01 0.01 -0.04 1.64 1.59 2qgwC1 LEU 694 HD13 -0.10 -0.03 -0.10 -0.04 0.93 0.66 2qgwC1 LEU 694 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2qgwC1 GLN 695 H 0.03 0.44 -0.09 -0.55 8.47 8.29 2qgwC1 GLN 695 HA 0.01 0.05 0.53 -0.75 4.36 4.20 2qgwC1 GLN 695 HB2 0.03 -0.01 0.15 -0.04 2.15 2.27 2qgwC1 GLN 695 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 2qgwC1 GLN 695 HG2 0.06 0.18 0.11 -0.04 2.40 2.71 2qgwC1 GLN 695 HG3 0.05 0.04 0.12 -0.04 2.39 2.55 2qgwC1 GLN 695 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 2qgwC1 GLN 695 HE22 0.06 -0.02 -0.10 -0.04 7.69 7.60 2qgwC1 ASP 696 H 0.01 0.45 -0.13 -0.55 8.40 8.19 2qgwC1 ASP 696 HA 0.01 0.17 0.61 -0.75 4.63 4.66 2qgwC1 ASP 696 HB2 0.01 0.22 -0.05 -0.04 2.71 2.85 2qgwC1 ASP 696 HB3 0.01 -0.09 0.05 -0.04 2.70 2.63