============================================================================= 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 3 0.900 -21.117 27.584 28.185 -99.200 -91.000 HIS 7 0.900 -24.965 20.149 31.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2npaD1 GLU 685 HA 0.22 -0.02 0.14 -0.75 4.29 3.88 2npaD1 GLU 685 HB2 0.06 0.02 0.10 -0.04 2.09 2.23 2npaD1 GLU 685 HB3 0.20 -0.01 0.04 -0.04 1.99 2.17 2npaD1 GLU 685 HG2 0.24 0.03 0.02 -0.04 2.34 2.59 2npaD1 GLU 685 HG3 0.10 0.00 0.03 -0.04 2.34 2.43 2npaD1 ARG 686 H 0.26 0.22 0.03 -0.55 8.46 8.42 2npaD1 ARG 686 HA -0.02 0.14 0.59 -0.75 4.34 4.30 2npaD1 HIS 687 H 0.23 0.15 -1.27 -0.55 8.41 6.97 2npaD1 HIS 687 HA 0.03 0.16 0.74 -0.75 4.63 4.80 2npaD1 HIS 687 HB2 0.06 0.06 0.06 -0.04 3.26 3.40 2npaD1 HIS 687 HB3 0.03 -0.06 0.06 -0.04 3.20 3.18 2npaD1 HIS 687 HD2 0.01 -0.00 -0.04 -0.04 6.97 6.90 2npaD1 HIS 687 HE1 0.01 0.04 -0.04 -0.04 7.75 7.73 2npaD1 LYS 688 H 0.02 0.25 -0.22 -0.55 8.42 7.92 2npaD1 LYS 688 HA 0.03 0.15 0.33 -0.75 4.32 4.08 2npaD1 LYS 688 HB2 0.01 -0.18 0.14 -0.04 1.87 1.81 2npaD1 LYS 688 HB3 0.00 0.07 0.02 -0.04 1.79 1.84 2npaD1 LYS 688 HG2 -0.01 0.00 -0.00 -0.04 1.46 1.41 2npaD1 LYS 688 HG3 -0.01 0.04 0.03 -0.04 1.46 1.47 2npaD1 LYS 688 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 2npaD1 LYS 688 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 2npaD1 LYS 688 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 2npaD1 LYS 688 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 2npaD1 ILE 689 H 0.04 0.13 -0.04 -0.55 8.25 7.84 2npaD1 ILE 689 HA 0.04 0.10 0.37 -0.75 4.18 3.94 2npaD1 ILE 689 HB 0.04 -0.10 0.09 -0.04 1.89 1.89 2npaD1 ILE 689 HG12 0.02 0.04 0.06 -0.04 1.49 1.57 2npaD1 ILE 689 HG13 0.02 -0.07 0.10 -0.04 1.21 1.22 2npaD1 ILE 689 HG23 0.03 0.03 -0.08 -0.04 0.93 0.87 2npaD1 ILE 689 HD13 0.01 0.03 0.02 -0.04 0.88 0.90 2npaD1 LEU 690 H 0.09 0.07 -0.17 -0.55 8.37 7.81 2npaD1 LEU 690 HA 0.04 0.04 0.32 -0.75 4.35 3.99 2npaD1 LEU 690 HB2 0.13 -0.09 0.07 -0.04 1.64 1.71 2npaD1 LEU 690 HB3 0.07 0.10 -0.07 -0.04 1.64 1.70 2npaD1 LEU 690 HG 0.04 -0.02 0.04 -0.04 1.64 1.66 2npaD1 LEU 690 HD13 0.04 0.00 -0.01 -0.04 0.93 0.93 2npaD1 LEU 690 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2npaD1 HIS 691 H 0.17 0.43 -0.57 -0.55 8.41 7.89 2npaD1 HIS 691 HA 0.02 -0.03 0.45 -0.75 4.63 4.31 2npaD1 HIS 691 HB2 0.05 0.07 0.08 -0.04 3.26 3.42 2npaD1 HIS 691 HB3 0.03 0.18 0.20 -0.04 3.20 3.57 2npaD1 HIS 691 HD2 0.02 -0.03 -0.00 -0.04 6.97 6.91 2npaD1 HIS 691 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2npaD1 ARG 692 H 0.13 0.47 0.14 -0.55 8.46 8.65 2npaD1 ARG 692 HA 0.12 0.01 0.42 -0.75 4.34 4.14 2npaD1 ARG 692 HB2 0.06 -0.06 0.08 -0.04 1.90 1.94 2npaD1 ARG 692 HB3 0.05 0.05 0.17 -0.04 1.80 2.02 2npaD1 ARG 692 HG2 0.03 0.04 -0.13 -0.04 1.67 1.56 2npaD1 ARG 692 HG3 0.04 -0.02 0.03 -0.04 1.67 1.68 2npaD1 ARG 692 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2npaD1 ARG 692 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 2npaD1 LEU 693 H 0.04 0.45 -0.19 -0.55 8.37 8.13 2npaD1 LEU 693 HA 0.01 0.00 0.39 -0.75 4.35 4.00 2npaD1 LEU 693 HB2 0.01 0.14 0.09 -0.04 1.64 1.84 2npaD1 LEU 693 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 2npaD1 LEU 693 HG 0.03 0.10 -0.09 -0.04 1.64 1.63 2npaD1 LEU 693 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.82 2npaD1 LEU 693 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2npaD1 LEU 694 H -0.03 0.41 -0.20 -0.55 8.37 8.00 2npaD1 LEU 694 HA -0.04 0.02 0.26 -0.75 4.35 3.83 2npaD1 LEU 694 HB2 -0.18 0.09 0.18 -0.04 1.64 1.70 2npaD1 LEU 694 HB3 -0.15 -0.06 0.08 -0.04 1.64 1.48 2npaD1 LEU 694 HG -0.05 0.01 0.02 -0.04 1.64 1.58 2npaD1 LEU 694 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.73 2npaD1 LEU 694 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.79