============================================================================= 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 -0.399 -19.952 -7.234 -99.200 -91.000 HIS 5 0.900 7.473 -21.327 -8.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qxmC1 HIS 687 HA 0.00 -0.00 0.18 -0.75 4.63 4.05 2qxmC1 HIS 687 HB2 -0.02 0.01 0.06 -0.04 3.26 3.27 2qxmC1 HIS 687 HB3 -0.01 0.02 0.07 -0.04 3.20 3.24 2qxmC1 HIS 687 HD2 -0.05 0.02 -0.02 -0.04 6.97 6.88 2qxmC1 HIS 687 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.70 2qxmC1 LYS 688 H 0.04 0.11 0.18 -0.55 8.42 8.19 2qxmC1 LYS 688 HA -0.20 0.16 0.05 -0.75 4.32 3.58 2qxmC1 LYS 688 HB2 -0.58 0.07 0.00 -0.04 1.87 1.31 2qxmC1 LYS 688 HB3 -0.07 0.02 0.06 -0.04 1.79 1.76 2qxmC1 LYS 688 HG2 -0.10 0.03 -0.03 -0.04 1.46 1.33 2qxmC1 LYS 688 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.32 2qxmC1 LYS 688 HD2 -0.21 0.02 -0.02 -0.04 1.69 1.44 2qxmC1 LYS 688 HD3 -0.52 0.01 -0.05 -0.04 1.68 1.07 2qxmC1 LYS 688 HE2 -0.33 0.02 -0.03 -0.04 2.99 2.61 2qxmC1 LYS 688 HE3 -1.04 0.00 -0.04 -0.04 2.99 1.87 2qxmC1 ILE 689 H 0.02 0.11 0.15 -0.55 8.25 7.97 2qxmC1 ILE 689 HA 0.01 0.10 0.40 -0.75 4.18 3.94 2qxmC1 ILE 689 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 2qxmC1 ILE 689 HG12 0.01 0.04 0.06 -0.04 1.49 1.56 2qxmC1 ILE 689 HG13 0.02 -0.04 0.11 -0.04 1.21 1.26 2qxmC1 ILE 689 HG23 0.01 0.02 -0.13 -0.04 0.93 0.79 2qxmC1 ILE 689 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 2qxmC1 LEU 690 H 0.03 0.13 -0.18 -0.55 8.37 7.79 2qxmC1 LEU 690 HA 0.01 0.07 0.41 -0.75 4.35 4.09 2qxmC1 LEU 690 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 2qxmC1 LEU 690 HB3 0.04 0.09 -0.02 -0.04 1.64 1.70 2qxmC1 LEU 690 HG 0.02 0.04 -0.17 -0.04 1.64 1.49 2qxmC1 LEU 690 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2qxmC1 LEU 690 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2qxmC1 HIS 691 H 0.09 0.11 -0.38 -0.55 8.41 7.69 2qxmC1 HIS 691 HA -0.03 0.06 0.40 -0.75 4.63 4.31 2qxmC1 HIS 691 HB2 -0.07 0.05 0.13 -0.04 3.26 3.33 2qxmC1 HIS 691 HB3 -0.09 0.23 0.22 -0.04 3.20 3.52 2qxmC1 HIS 691 HD2 -0.07 -0.01 -0.07 -0.04 6.97 6.78 2qxmC1 HIS 691 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 2qxmC1 ARG 692 H 0.03 0.42 -0.13 -0.55 8.46 8.22 2qxmC1 ARG 692 HA -0.16 0.05 0.40 -0.75 4.34 3.88 2qxmC1 ARG 692 HB2 -0.00 -0.03 0.08 -0.04 1.90 1.91 2qxmC1 ARG 692 HB3 -0.00 0.09 0.17 -0.04 1.80 2.02 2qxmC1 ARG 692 HG2 -0.03 0.03 -0.37 -0.04 1.67 1.27 2qxmC1 ARG 692 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.60 2qxmC1 ARG 692 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2qxmC1 ARG 692 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2qxmC1 LEU 693 H -0.03 0.35 -0.18 -0.55 8.37 7.97 2qxmC1 LEU 693 HA -0.03 0.04 0.65 -0.75 4.35 4.26 2qxmC1 LEU 693 HB2 -0.01 0.04 0.16 -0.04 1.64 1.79 2qxmC1 LEU 693 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 2qxmC1 LEU 693 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 2qxmC1 LEU 693 HD13 -0.01 0.07 -0.04 -0.04 0.93 0.91 2qxmC1 LEU 693 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.78 2qxmC1 LEU 694 H -0.07 0.41 -0.23 -0.55 8.37 7.94 2qxmC1 LEU 694 HA -0.04 0.08 0.45 -0.75 4.35 4.09 2qxmC1 LEU 694 HB2 -0.07 0.15 0.15 -0.04 1.64 1.83 2qxmC1 LEU 694 HB3 -0.04 -0.05 0.13 -0.04 1.64 1.64 2qxmC1 LEU 694 HG -0.02 0.08 0.06 -0.04 1.64 1.73 2qxmC1 LEU 694 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.83 2qxmC1 LEU 694 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2qxmC1 GLN 695 H -0.10 0.08 -0.54 -0.55 8.47 7.36 2qxmC1 GLN 695 HA -0.07 0.15 0.84 -0.75 4.36 4.53 2qxmC1 GLN 695 HB2 -0.14 0.04 0.08 -0.04 2.15 2.09 2qxmC1 GLN 695 HB3 -0.08 -0.06 -0.04 -0.04 2.02 1.80 2qxmC1 GLN 695 HG2 -0.10 -0.02 0.02 -0.04 2.40 2.26 2qxmC1 GLN 695 HG3 -0.22 0.05 -0.11 -0.04 2.39 2.07 2qxmC1 GLN 695 HE21 -0.21 -0.07 -0.07 -0.04 6.97 6.58 2qxmC1 GLN 695 HE22 -0.36 0.08 -0.08 -0.04 7.69 7.29 2qxmC1 ASP 696 H -0.05 0.17 -0.10 -0.55 8.40 7.86 2qxmC1 ASP 696 HA -0.03 -0.06 0.39 -0.75 4.63 4.18 2qxmC1 ASP 696 HB2 -0.03 0.15 0.23 -0.04 2.71 3.02 2qxmC1 ASP 696 HB3 -0.02 -0.08 -0.04 -0.04 2.70 2.51 2qxmC1 SER 697 H -0.02 0.04 0.09 -0.55 8.46 8.02 2qxmC1 SER 697 HA -0.02 0.26 0.56 -0.75 4.49 4.55 2qxmC1 SER 697 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 2qxmC1 SER 697 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.88