============================================================================= 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 6 0.900 -1.268 17.495 17.963 -99.200 -91.000 HIS 10 0.900 0.404 8.131 20.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrlC1 SER 682 HA 0.01 0.00 0.19 -0.75 4.49 3.93 1nrlC1 SER 682 HB2 0.01 0.04 0.05 -0.04 3.95 4.00 1nrlC1 SER 682 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 1nrlC1 LEU 683 H 0.05 0.24 0.10 -0.55 8.37 8.20 1nrlC1 LEU 683 HA 0.16 0.11 0.42 -0.75 4.35 4.28 1nrlC1 LEU 683 HB2 0.05 0.03 0.12 -0.04 1.64 1.80 1nrlC1 LEU 683 HB3 0.06 -0.02 0.08 -0.04 1.64 1.72 1nrlC1 LEU 683 HG -0.01 0.00 -0.11 -0.04 1.64 1.47 1nrlC1 LEU 683 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 1nrlC1 LEU 683 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 1nrlC1 THR 684 H 0.07 0.16 -0.06 -0.55 8.28 7.91 1nrlC1 THR 684 HA 0.16 0.11 0.34 -0.75 4.39 4.24 1nrlC1 THR 684 HB -0.03 0.04 -0.02 -0.04 4.32 4.28 1nrlC1 THR 684 HG23 0.13 0.01 0.02 -0.04 1.22 1.34 1nrlC1 GLU 685 H 0.01 0.09 -0.41 -0.55 8.60 7.74 1nrlC1 GLU 685 HA -0.04 0.03 0.29 -0.75 4.29 3.82 1nrlC1 GLU 685 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 1nrlC1 GLU 685 HB3 -0.01 0.21 0.05 -0.04 1.99 2.20 1nrlC1 GLU 685 HG2 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1nrlC1 GLU 685 HG3 -0.03 0.02 -0.22 -0.04 2.34 2.07 1nrlC1 ARG 686 H 0.01 0.38 -0.43 -0.55 8.46 7.87 1nrlC1 ARG 686 HA -0.14 0.08 0.63 -0.75 4.34 4.16 1nrlC1 ARG 686 HB2 -0.12 0.08 0.10 -0.04 1.90 1.92 1nrlC1 ARG 686 HB3 -0.32 -0.07 0.17 -0.04 1.80 1.55 1nrlC1 ARG 686 HG2 -0.07 -0.04 -0.00 -0.04 1.67 1.51 1nrlC1 ARG 686 HG3 -0.03 0.18 0.03 -0.04 1.67 1.80 1nrlC1 ARG 686 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.12 1nrlC1 ARG 686 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1nrlC1 HIS 687 H 0.04 0.54 -0.61 -0.55 8.41 7.84 1nrlC1 HIS 687 HA 0.02 0.08 0.73 -0.75 4.63 4.71 1nrlC1 HIS 687 HB2 0.04 0.05 0.13 -0.04 3.26 3.45 1nrlC1 HIS 687 HB3 0.03 -0.17 0.17 -0.04 3.20 3.18 1nrlC1 HIS 687 HD2 0.01 -0.08 0.04 -0.04 6.97 6.91 1nrlC1 HIS 687 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.64 1nrlC1 LYS 688 H 0.01 0.24 -0.03 -0.55 8.42 8.08 1nrlC1 LYS 688 HA 0.05 0.12 0.40 -0.75 4.32 4.14 1nrlC1 LYS 688 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 1nrlC1 LYS 688 HB3 0.01 0.01 0.02 -0.04 1.79 1.78 1nrlC1 LYS 688 HG2 -0.04 -0.01 0.03 -0.04 1.46 1.40 1nrlC1 LYS 688 HG3 -0.02 0.18 0.09 -0.04 1.46 1.67 1nrlC1 LYS 688 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.64 1nrlC1 LYS 688 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1nrlC1 LYS 688 HE2 -0.03 0.17 0.09 -0.04 2.99 3.18 1nrlC1 LYS 688 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 1nrlC1 ILE 689 H 0.05 0.12 -0.10 -0.55 8.25 7.76 1nrlC1 ILE 689 HA 0.04 0.10 0.41 -0.75 4.18 3.98 1nrlC1 ILE 689 HB 0.05 -0.04 0.09 -0.04 1.89 1.94 1nrlC1 ILE 689 HG12 0.02 0.04 0.02 -0.04 1.49 1.53 1nrlC1 ILE 689 HG13 0.02 -0.05 0.06 -0.04 1.21 1.21 1nrlC1 ILE 689 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 1nrlC1 ILE 689 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 1nrlC1 LEU 690 H 0.09 0.09 -0.17 -0.55 8.37 7.83 1nrlC1 LEU 690 HA 0.04 0.04 0.35 -0.75 4.35 4.02 1nrlC1 LEU 690 HB2 0.12 0.03 0.12 -0.04 1.64 1.86 1nrlC1 LEU 690 HB3 0.04 0.05 -0.07 -0.04 1.64 1.61 1nrlC1 LEU 690 HG 0.06 -0.04 0.03 -0.04 1.64 1.65 1nrlC1 LEU 690 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 1nrlC1 LEU 690 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 1nrlC1 HIS 691 H 0.18 0.56 -0.19 -0.55 8.41 8.41 1nrlC1 HIS 691 HA 0.02 -0.00 0.37 -0.75 4.63 4.26 1nrlC1 HIS 691 HB2 0.04 0.09 0.11 -0.04 3.26 3.46 1nrlC1 HIS 691 HB3 0.03 0.07 0.13 -0.04 3.20 3.39 1nrlC1 HIS 691 HD2 0.02 -0.07 -0.01 -0.04 6.97 6.87 1nrlC1 HIS 691 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 1nrlC1 ARG 692 H 0.13 0.62 -0.11 -0.55 8.46 8.55 1nrlC1 ARG 692 HA 0.10 0.02 0.38 -0.75 4.34 4.09 1nrlC1 ARG 692 HB2 0.07 -0.02 0.12 -0.04 1.90 2.03 1nrlC1 ARG 692 HB3 0.05 0.09 0.22 -0.04 1.80 2.12 1nrlC1 ARG 692 HG2 0.03 0.00 -0.32 -0.04 1.67 1.34 1nrlC1 ARG 692 HG3 0.04 -0.02 -0.01 -0.04 1.67 1.64 1nrlC1 ARG 692 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1nrlC1 ARG 692 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1nrlC1 LEU 693 H 0.03 0.63 -0.05 -0.55 8.37 8.43 1nrlC1 LEU 693 HA 0.00 -0.00 0.39 -0.75 4.35 3.98 1nrlC1 LEU 693 HB2 0.01 0.08 0.11 -0.04 1.64 1.80 1nrlC1 LEU 693 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 1nrlC1 LEU 693 HG 0.02 0.13 0.03 -0.04 1.64 1.78 1nrlC1 LEU 693 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1nrlC1 LEU 693 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1nrlC1 LEU 694 H -0.04 0.48 -0.31 -0.55 8.37 7.96 1nrlC1 LEU 694 HA -0.04 0.03 0.56 -0.75 4.35 4.15 1nrlC1 LEU 694 HB2 -0.14 0.13 0.11 -0.04 1.64 1.69 1nrlC1 LEU 694 HB3 -0.10 -0.07 0.09 -0.04 1.64 1.52 1nrlC1 LEU 694 HG -0.04 0.05 0.02 -0.04 1.64 1.63 1nrlC1 LEU 694 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 1nrlC1 LEU 694 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.81 1nrlC1 GLN 695 H -0.05 0.42 -0.40 -0.55 8.47 7.88 1nrlC1 GLN 695 HA -0.05 0.16 0.89 -0.75 4.36 4.60 1nrlC1 GLU 696 H -0.02 0.19 -0.44 -0.55 8.60 7.79 1nrlC1 GLU 696 HA -0.00 0.13 0.48 -0.75 4.29 4.15 1nrlC1 GLU 696 HB2 0.00 -0.06 0.05 -0.04 2.09 2.03 1nrlC1 GLU 696 HB3 0.00 0.08 -0.15 -0.04 1.99 1.88 1nrlC1 GLU 696 HG2 -0.00 0.19 -0.03 -0.04 2.34 2.45 1nrlC1 GLU 696 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36