============================================================================= 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 11.261 40.083 52.407 -99.200 -91.000 HIS 5 0.900 12.973 34.875 51.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bsxX1 HIS 687 HA 0.26 -0.03 0.11 -0.75 4.63 4.21 1bsxX1 HIS 687 HB2 0.08 0.03 -0.11 -0.04 3.26 3.22 1bsxX1 HIS 687 HB3 0.15 -0.46 0.20 -0.04 3.20 3.05 1bsxX1 HIS 687 HD2 -0.01 0.00 0.04 -0.04 6.97 6.95 1bsxX1 HIS 687 HE1 0.03 0.02 0.01 -0.04 7.75 7.77 1bsxX1 LYS 688 H 0.43 0.17 0.07 -0.55 8.42 8.54 1bsxX1 LYS 688 HA 0.13 0.08 0.31 -0.75 4.32 4.09 1bsxX1 ILE 689 H 0.06 0.22 0.21 -0.55 8.25 8.19 1bsxX1 ILE 689 HA 0.04 0.09 0.39 -0.75 4.18 3.94 1bsxX1 ILE 689 HB 0.01 -0.08 0.20 -0.04 1.89 1.98 1bsxX1 ILE 689 HG12 0.03 -0.02 0.10 -0.04 1.49 1.56 1bsxX1 ILE 689 HG13 0.03 0.04 0.16 -0.04 1.21 1.39 1bsxX1 ILE 689 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 1bsxX1 ILE 689 HD13 0.01 0.02 0.03 -0.04 0.88 0.91 1bsxX1 LEU 690 H -0.01 0.22 -0.02 -0.55 8.37 8.01 1bsxX1 LEU 690 HA -0.03 0.05 0.29 -0.75 4.35 3.90 1bsxX1 LEU 690 HB2 -0.22 -0.05 -0.08 -0.04 1.64 1.25 1bsxX1 LEU 690 HB3 -0.14 0.06 -0.07 -0.04 1.64 1.44 1bsxX1 LEU 690 HG -0.04 -0.02 0.09 -0.04 1.64 1.62 1bsxX1 LEU 690 HD13 -0.09 0.03 0.01 -0.04 0.93 0.85 1bsxX1 LEU 690 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 1bsxX1 HIS 691 H -0.09 0.08 -0.57 -0.55 8.41 7.28 1bsxX1 HIS 691 HA 0.01 0.03 0.35 -0.75 4.63 4.26 1bsxX1 HIS 691 HB2 0.04 0.28 0.03 -0.04 3.26 3.57 1bsxX1 HIS 691 HB3 0.02 0.01 0.01 -0.04 3.20 3.20 1bsxX1 HIS 691 HD2 -0.00 0.03 -0.01 -0.04 6.97 6.94 1bsxX1 HIS 691 HE1 -0.23 0.10 0.01 -0.04 7.75 7.59 1bsxX1 ARG 692 H 0.10 0.23 -0.01 -0.55 8.46 8.22 1bsxX1 ARG 692 HA 0.05 -0.08 0.25 -0.75 4.34 3.81 1bsxX1 LEU 693 H 0.02 0.35 -0.31 -0.55 8.37 7.88 1bsxX1 LEU 693 HA 0.01 0.00 0.48 -0.75 4.35 4.08 1bsxX1 LEU 693 HB2 -0.01 0.08 0.07 -0.04 1.64 1.74 1bsxX1 LEU 693 HB3 -0.00 -0.02 0.06 -0.04 1.64 1.63 1bsxX1 LEU 693 HG 0.01 -0.00 -0.18 -0.04 1.64 1.42 1bsxX1 LEU 693 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.83 1bsxX1 LEU 693 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1bsxX1 LEU 694 H 0.02 0.74 0.04 -0.55 8.37 8.61 1bsxX1 LEU 694 HA 0.00 0.06 0.54 -0.75 4.35 4.21 1bsxX1 LEU 694 HB2 0.04 0.10 0.13 -0.04 1.64 1.86 1bsxX1 LEU 694 HB3 0.02 -0.07 0.12 -0.04 1.64 1.67 1bsxX1 LEU 694 HG -0.03 0.11 -0.07 -0.04 1.64 1.61 1bsxX1 LEU 694 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.73 1bsxX1 LEU 694 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1bsxX1 GLN 695 H 0.03 0.20 -0.49 -0.55 8.47 7.66 1bsxX1 GLN 695 HA 0.02 0.17 0.81 -0.75 4.36 4.61 1bsxX1 GLN 695 HB2 0.03 0.07 0.00 -0.04 2.15 2.21 1bsxX1 GLN 695 HB3 0.02 -0.09 -0.01 -0.04 2.02 1.90 1bsxX1 GLN 695 HG2 0.05 -0.01 -0.19 -0.04 2.40 2.21 1bsxX1 GLN 695 HG3 0.07 0.33 -0.16 -0.04 2.39 2.59 1bsxX1 GLN 695 HE21 0.01 -0.05 -0.08 -0.04 6.97 6.82 1bsxX1 GLN 695 HE22 0.08 -0.01 -0.08 -0.04 7.69 7.64 1bsxX1 ASP 696 H 0.02 0.20 0.01 -0.55 8.40 8.08 1bsxX1 ASP 696 HA 0.01 -0.09 0.43 -0.75 4.63 4.22 1bsxX1 ASP 696 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 1bsxX1 ASP 696 HB3 0.01 0.10 0.09 -0.04 2.70 2.86 1bsxX1 SER 697 H 0.01 0.02 0.16 -0.55 8.46 8.11 1bsxX1 SER 697 HA 0.01 0.14 0.56 -0.75 4.49 4.44 1bsxX1 SER 697 HB2 0.00 -0.17 0.23 -0.04 3.95 3.97 1bsxX1 SER 697 HB3 0.00 0.03 0.09 -0.04 3.93 4.02 1bsxX1 SER 698 H 0.00 0.05 0.03 -0.55 8.46 8.00 1bsxX1 SER 698 HA 0.00 0.02 0.18 -0.75 4.49 3.93 1bsxX1 SER 698 HB2 0.00 0.28 -0.40 -0.04 3.95 3.79 1bsxX1 SER 698 HB3 0.00 0.00 -0.02 -0.04 3.93 3.88