============================================================================= 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 13.946 40.736 5.512 -99.200 -91.000 HIS 7 0.900 18.750 38.437 2.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p54B1 ALA 685 HA -0.04 -0.02 0.16 -0.75 4.34 3.69 2p54B1 ALA 685 HB3 -0.08 -0.01 -0.03 -0.04 1.41 1.26 2p54B1 ARG 686 H -0.03 0.14 0.06 -0.55 8.46 8.08 2p54B1 ARG 686 HA -0.08 0.05 0.62 -0.75 4.34 4.18 2p54B1 HIS 687 H -0.19 0.17 0.22 -0.55 8.41 8.06 2p54B1 HIS 687 HA 0.07 -0.02 0.35 -0.75 4.63 4.28 2p54B1 HIS 687 HB2 0.36 0.31 0.19 -0.04 3.26 4.08 2p54B1 HIS 687 HB3 0.20 -0.11 0.20 -0.04 3.20 3.44 2p54B1 HIS 687 HD2 0.04 -0.02 0.02 -0.04 6.97 6.97 2p54B1 HIS 687 HE1 0.04 0.03 -0.04 -0.04 7.75 7.73 2p54B1 LYS 688 H 0.01 0.29 -0.13 -0.55 8.42 8.04 2p54B1 LYS 688 HA -0.01 0.11 0.21 -0.75 4.32 3.88 2p54B1 ILE 689 H 0.05 0.07 -0.13 -0.55 8.25 7.69 2p54B1 ILE 689 HA 0.05 0.12 0.43 -0.75 4.18 4.02 2p54B1 ILE 689 HB 0.04 -0.04 0.07 -0.04 1.89 1.92 2p54B1 ILE 689 HG12 0.02 0.05 0.01 -0.04 1.49 1.53 2p54B1 ILE 689 HG13 0.02 -0.06 0.05 -0.04 1.21 1.18 2p54B1 ILE 689 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 2p54B1 ILE 689 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 2p54B1 LEU 690 H 0.12 0.05 -0.15 -0.55 8.37 7.85 2p54B1 LEU 690 HA 0.04 0.05 0.42 -0.75 4.35 4.10 2p54B1 LEU 690 HB2 0.16 0.03 0.13 -0.04 1.64 1.92 2p54B1 LEU 690 HB3 -0.02 0.06 -0.03 -0.04 1.64 1.61 2p54B1 LEU 690 HG 0.09 -0.07 0.04 -0.04 1.64 1.66 2p54B1 LEU 690 HD13 0.09 0.01 0.01 -0.04 0.93 1.00 2p54B1 LEU 690 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2p54B1 HIS 691 H 0.30 0.57 -0.16 -0.55 8.41 8.58 2p54B1 HIS 691 HA 0.01 0.02 0.37 -0.75 4.63 4.28 2p54B1 HIS 691 HB2 0.03 0.12 0.09 -0.04 3.26 3.46 2p54B1 HIS 691 HB3 0.02 -0.02 -0.05 -0.04 3.20 3.10 2p54B1 HIS 691 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.90 2p54B1 HIS 691 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 2p54B1 ARG 692 H 0.11 0.40 -0.22 -0.55 8.46 8.20 2p54B1 ARG 692 HA 0.05 0.03 0.41 -0.75 4.34 4.08 2p54B1 ARG 692 HB2 0.04 0.03 0.12 -0.04 1.90 2.05 2p54B1 ARG 692 HB3 0.04 0.07 0.21 -0.04 1.80 2.08 2p54B1 ARG 692 HG2 0.02 0.00 -0.25 -0.04 1.67 1.40 2p54B1 ARG 692 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.63 2p54B1 ARG 692 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 2p54B1 ARG 692 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2p54B1 LEU 693 H 0.04 0.60 0.02 -0.55 8.37 8.48 2p54B1 LEU 693 HA 0.01 -0.02 0.38 -0.75 4.35 3.97 2p54B1 LEU 693 HB2 0.01 0.08 0.16 -0.04 1.64 1.85 2p54B1 LEU 693 HB3 0.01 -0.03 0.01 -0.04 1.64 1.58 2p54B1 LEU 693 HG 0.02 0.14 0.06 -0.04 1.64 1.82 2p54B1 LEU 693 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 2p54B1 LEU 693 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 2p54B1 LEU 694 H -0.00 0.54 -0.23 -0.55 8.37 8.12 2p54B1 LEU 694 HA -0.01 0.01 0.45 -0.75 4.35 4.04 2p54B1 LEU 694 HB2 -0.05 0.11 0.12 -0.04 1.64 1.77 2p54B1 LEU 694 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.52 2p54B1 LEU 694 HG -0.05 0.06 0.05 -0.04 1.64 1.66 2p54B1 LEU 694 HD13 -0.15 -0.04 -0.07 -0.04 0.93 0.63 2p54B1 LEU 694 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2p54B1 GLN 695 H 0.01 0.37 -0.29 -0.55 8.47 8.02 2p54B1 GLN 695 HA 0.00 0.09 0.67 -0.75 4.36 4.38 2p54B1 GLN 695 HB2 0.03 0.09 0.15 -0.04 2.15 2.38 2p54B1 GLN 695 HB3 0.02 -0.10 0.12 -0.04 2.02 2.02 2p54B1 GLN 695 HG2 0.02 -0.05 0.02 -0.04 2.40 2.35 2p54B1 GLN 695 HG3 0.03 0.06 -0.00 -0.04 2.39 2.43 2p54B1 GLN 695 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.90 2p54B1 GLN 695 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 2p54B1 GLU 696 H 0.01 0.29 -0.40 -0.55 8.60 7.95 2p54B1 GLU 696 HA 0.01 0.10 0.46 -0.75 4.29 4.11 2p54B1 GLU 696 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2p54B1 GLU 696 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 2p54B1 GLU 696 HG2 0.01 -0.05 -0.08 -0.04 2.34 2.18 2p54B1 GLU 696 HG3 0.01 0.28 0.11 -0.04 2.34 2.71