============================================================================= 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 1 0.900 21.235 27.574 79.757 -99.200 -91.000 HIS 5 0.900 16.406 24.383 82.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xiuE1 HIS 687 HA 0.06 -0.06 0.22 -0.75 4.63 4.10 1xiuE1 HIS 687 HB2 0.02 -0.01 0.12 -0.04 3.26 3.35 1xiuE1 HIS 687 HB3 0.01 -0.11 -0.01 -0.04 3.20 3.05 1xiuE1 HIS 687 HD2 0.02 -0.02 0.03 -0.04 6.97 6.96 1xiuE1 HIS 687 HE1 0.02 0.03 0.01 -0.04 7.75 7.77 1xiuE1 LYS 688 H 0.10 0.13 0.11 -0.55 8.42 8.20 1xiuE1 LYS 688 HA 0.12 0.14 0.14 -0.75 4.32 3.96 1xiuE1 LYS 688 HB2 0.04 0.05 0.08 -0.04 1.87 1.99 1xiuE1 LYS 688 HB3 0.04 0.05 0.12 -0.04 1.79 1.96 1xiuE1 LYS 688 HG2 0.05 -0.11 0.07 -0.04 1.46 1.43 1xiuE1 LYS 688 HG3 0.03 0.04 -0.02 -0.04 1.46 1.47 1xiuE1 LYS 688 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 1xiuE1 LYS 688 HD3 0.03 -0.00 0.08 -0.04 1.68 1.75 1xiuE1 LYS 688 HE2 0.03 -0.03 0.05 -0.04 2.99 3.00 1xiuE1 LYS 688 HE3 0.03 0.00 0.03 -0.04 2.99 3.00 1xiuE1 ILE 689 H 0.07 0.08 -0.02 -0.55 8.25 7.83 1xiuE1 ILE 689 HA 0.04 0.10 0.29 -0.75 4.18 3.86 1xiuE1 ILE 689 HB 0.03 -0.02 0.09 -0.04 1.89 1.95 1xiuE1 ILE 689 HG12 0.02 0.06 0.03 -0.04 1.49 1.56 1xiuE1 ILE 689 HG13 0.04 -0.10 0.06 -0.04 1.21 1.16 1xiuE1 ILE 689 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1xiuE1 ILE 689 HD13 0.02 0.02 0.03 -0.04 0.88 0.90 1xiuE1 LEU 690 H 0.03 0.08 -0.16 -0.55 8.37 7.78 1xiuE1 LEU 690 HA -0.02 0.08 0.40 -0.75 4.35 4.05 1xiuE1 LEU 690 HB2 -0.05 -0.06 0.07 -0.04 1.64 1.56 1xiuE1 LEU 690 HB3 -0.14 0.10 -0.03 -0.04 1.64 1.53 1xiuE1 LEU 690 HG -0.08 -0.02 0.01 -0.04 1.64 1.51 1xiuE1 LEU 690 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.71 1xiuE1 LEU 690 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.78 1xiuE1 HIS 691 H 0.06 0.45 -0.11 -0.55 8.41 8.27 1xiuE1 HIS 691 HA 0.02 0.03 0.50 -0.75 4.63 4.43 1xiuE1 HIS 691 HB2 0.03 0.13 0.12 -0.04 3.26 3.51 1xiuE1 HIS 691 HB3 0.02 -0.02 -0.03 -0.04 3.20 3.12 1xiuE1 HIS 691 HD2 0.02 -0.02 0.02 -0.04 6.97 6.95 1xiuE1 HIS 691 HE1 0.06 0.01 0.00 -0.04 7.75 7.77 1xiuE1 ARG 692 H 0.10 0.58 -0.09 -0.55 8.46 8.50 1xiuE1 ARG 692 HA 0.06 0.02 0.26 -0.75 4.34 3.92 1xiuE1 ARG 692 HB2 0.04 -0.04 0.10 -0.04 1.90 1.96 1xiuE1 ARG 692 HB3 0.04 0.10 0.18 -0.04 1.80 2.08 1xiuE1 ARG 692 HG2 0.02 0.04 -0.32 -0.04 1.67 1.37 1xiuE1 ARG 692 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.60 1xiuE1 ARG 692 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.15 1xiuE1 ARG 692 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1xiuE1 LEU 693 H 0.03 0.47 -0.17 -0.55 8.37 8.16 1xiuE1 LEU 693 HA 0.01 -0.01 0.38 -0.75 4.35 3.97 1xiuE1 LEU 693 HB2 0.00 0.12 0.19 -0.04 1.64 1.91 1xiuE1 LEU 693 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.53 1xiuE1 LEU 693 HG 0.01 -0.04 0.03 -0.04 1.64 1.60 1xiuE1 LEU 693 HD13 0.00 0.05 -0.02 -0.04 0.93 0.92 1xiuE1 LEU 693 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1xiuE1 LEU 694 H 0.02 0.45 -0.27 -0.55 8.37 8.02 1xiuE1 LEU 694 HA 0.00 0.03 0.60 -0.75 4.35 4.23 1xiuE1 LEU 694 HB2 0.00 0.08 0.20 -0.04 1.64 1.88 1xiuE1 LEU 694 HB3 0.01 -0.06 0.08 -0.04 1.64 1.63 1xiuE1 LEU 694 HG -0.02 -0.02 0.00 -0.04 1.64 1.56 1xiuE1 LEU 694 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1xiuE1 LEU 694 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1xiuE1 GLN 695 H 0.04 0.42 -0.17 -0.55 8.47 8.22 1xiuE1 GLN 695 HA 0.02 0.03 0.51 -0.75 4.36 4.17 1xiuE1 GLN 695 HB2 0.02 0.04 -0.10 -0.04 2.15 2.07 1xiuE1 GLN 695 HB3 0.02 -0.07 0.04 -0.04 2.02 1.98 1xiuE1 GLN 695 HG2 0.05 0.30 0.12 -0.04 2.40 2.83 1xiuE1 GLN 695 HG3 0.03 -0.10 -0.01 -0.04 2.39 2.27 1xiuE1 GLN 695 HE21 0.06 -0.05 -0.03 -0.04 6.97 6.90 1xiuE1 GLN 695 HE22 0.05 -0.05 -0.10 -0.04 7.69 7.55 1xiuE1 GLU 696 H 0.02 0.25 -0.17 -0.55 8.60 8.15 1xiuE1 GLU 696 HA 0.01 0.07 0.24 -0.75 4.29 3.85 1xiuE1 GLU 696 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 1xiuE1 GLU 696 HB3 0.01 -0.03 -0.07 -0.04 1.99 1.86 1xiuE1 GLU 696 HG2 0.01 -0.05 0.00 -0.04 2.34 2.26 1xiuE1 GLU 696 HG3 0.02 0.33 0.09 -0.04 2.34 2.74 1xiuE1 GLY 697 H 0.01 0.15 -0.01 -0.55 8.43 8.03 1xiuE1 GLY 697 HA2 0.00 -0.02 0.29 -0.51 4.01 3.78 1xiuE1 GLY 697 HA3 0.00 -0.05 0.34 -0.51 4.01 3.79 1xiuE1 SER 698 H 0.00 0.07 -0.02 -0.55 8.46 7.96 1xiuE1 SER 698 HA 0.00 -0.01 0.21 -0.75 4.49 3.94 1xiuE1 SER 698 HB2 0.01 0.09 -0.04 -0.04 3.95 3.97 1xiuE1 SER 698 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92