============================================================================= 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 46.799 -36.663 9.784 -99.200 -91.000 HIS 10 0.900 48.950 -43.660 3.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ipuD1 SER 681 HA -0.00 -0.00 0.20 -0.75 4.49 3.93 3ipuD1 SER 681 HB2 -0.02 -0.09 0.08 -0.04 3.95 3.88 3ipuD1 SER 681 HB3 -0.01 0.10 0.06 -0.04 3.93 4.04 3ipuD1 LEU 682 H 0.00 0.15 0.10 -0.55 8.37 8.07 3ipuD1 LEU 682 HA 0.13 0.15 0.58 -0.75 4.35 4.45 3ipuD1 LEU 682 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.62 3ipuD1 LEU 682 HB3 -0.10 0.03 -0.02 -0.04 1.64 1.51 3ipuD1 LEU 682 HG -0.01 -0.01 0.06 -0.04 1.64 1.64 3ipuD1 LEU 682 HD13 -0.08 0.01 0.00 -0.04 0.93 0.82 3ipuD1 LEU 682 HD23 0.05 0.02 -0.00 -0.04 0.89 0.91 3ipuD1 THR 683 H -0.02 0.08 -0.12 -0.55 8.28 7.67 3ipuD1 THR 683 HA -0.04 0.09 0.25 -0.75 4.39 3.94 3ipuD1 THR 683 HB -0.12 -0.00 0.02 -0.04 4.32 4.18 3ipuD1 THR 683 HG23 -0.52 0.02 -0.10 -0.04 1.22 0.58 3ipuD1 GLU 684 H -0.01 0.14 -0.31 -0.55 8.60 7.87 3ipuD1 GLU 684 HA -0.01 0.05 0.32 -0.75 4.29 3.90 3ipuD1 GLU 684 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.09 3ipuD1 GLU 684 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 3ipuD1 GLU 684 HG2 0.00 0.21 0.02 -0.04 2.34 2.53 3ipuD1 GLU 684 HG3 0.00 0.01 -0.23 -0.04 2.34 2.08 3ipuD1 ARG 685 H 0.05 0.29 -0.49 -0.55 8.46 7.76 3ipuD1 ARG 685 HA -0.07 0.13 0.80 -0.75 4.34 4.45 3ipuD1 ARG 685 HB2 0.02 0.09 0.13 -0.04 1.90 2.10 3ipuD1 ARG 685 HB3 -0.19 -0.06 0.17 -0.04 1.80 1.67 3ipuD1 ARG 685 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.58 3ipuD1 ARG 685 HG3 -0.01 0.03 -0.08 -0.04 1.67 1.57 3ipuD1 ARG 685 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 3ipuD1 ARG 685 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3ipuD1 HIS 686 H 0.10 0.47 -0.36 -0.55 8.41 8.07 3ipuD1 HIS 686 HA 0.02 0.11 0.85 -0.75 4.63 4.86 3ipuD1 HIS 686 HB2 0.01 0.05 0.09 -0.04 3.26 3.38 3ipuD1 HIS 686 HB3 0.02 -0.16 0.13 -0.04 3.20 3.15 3ipuD1 HIS 686 HD2 0.01 -0.06 0.01 -0.04 6.97 6.89 3ipuD1 HIS 686 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 3ipuD1 LYS 687 H 0.02 0.24 -0.11 -0.55 8.42 8.01 3ipuD1 LYS 687 HA 0.14 0.14 0.35 -0.75 4.32 4.20 3ipuD1 LYS 687 HB2 0.03 -0.04 0.11 -0.04 1.87 1.92 3ipuD1 LYS 687 HB3 0.05 0.02 0.03 -0.04 1.79 1.85 3ipuD1 LYS 687 HG2 0.05 0.06 0.00 -0.04 1.46 1.53 3ipuD1 LYS 687 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 3ipuD1 LYS 687 HD2 0.01 -0.02 0.02 -0.04 1.69 1.67 3ipuD1 LYS 687 HD3 0.04 -0.03 0.02 -0.04 1.68 1.66 3ipuD1 LYS 687 HE2 0.03 0.03 0.06 -0.04 2.99 3.06 3ipuD1 LYS 687 HE3 0.01 0.05 0.06 -0.04 2.99 3.07 3ipuD1 ILE 688 H 0.04 0.12 -0.03 -0.55 8.25 7.83 3ipuD1 ILE 688 HA 0.02 0.12 0.36 -0.75 4.18 3.92 3ipuD1 ILE 688 HB 0.03 -0.01 0.08 -0.04 1.89 1.95 3ipuD1 ILE 688 HG12 0.01 0.05 0.02 -0.04 1.49 1.53 3ipuD1 ILE 688 HG13 0.02 -0.08 0.04 -0.04 1.21 1.14 3ipuD1 ILE 688 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 3ipuD1 ILE 688 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 3ipuD1 LEU 689 H 0.09 0.06 -0.26 -0.55 8.37 7.71 3ipuD1 LEU 689 HA 0.05 0.06 0.40 -0.75 4.35 4.11 3ipuD1 LEU 689 HB2 0.11 -0.04 0.07 -0.04 1.64 1.74 3ipuD1 LEU 689 HB3 0.13 0.10 0.06 -0.04 1.64 1.89 3ipuD1 LEU 689 HG 0.03 0.02 -0.10 -0.04 1.64 1.56 3ipuD1 LEU 689 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 3ipuD1 LEU 689 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.83 3ipuD1 HIS 690 H 0.18 0.59 -0.13 -0.55 8.41 8.51 3ipuD1 HIS 690 HA 0.02 -0.01 0.43 -0.75 4.63 4.31 3ipuD1 HIS 690 HB2 0.04 0.06 0.14 -0.04 3.26 3.47 3ipuD1 HIS 690 HB3 0.03 0.09 0.20 -0.04 3.20 3.47 3ipuD1 HIS 690 HD2 0.01 -0.03 0.05 -0.04 6.97 6.96 3ipuD1 HIS 690 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 3ipuD1 ARG 691 H 0.01 0.54 -0.14 -0.55 8.46 8.32 3ipuD1 ARG 691 HA -0.19 -0.01 0.42 -0.75 4.34 3.81 3ipuD1 ARG 691 HB2 -0.06 -0.03 0.10 -0.04 1.90 1.86 3ipuD1 ARG 691 HB3 -0.02 0.08 0.18 -0.04 1.80 1.99 3ipuD1 ARG 691 HG2 -0.02 -0.07 -0.02 -0.04 1.67 1.51 3ipuD1 ARG 691 HG3 -0.03 0.07 -0.23 -0.04 1.67 1.44 3ipuD1 ARG 691 HD2 -0.06 0.09 0.02 -0.04 3.22 3.23 3ipuD1 ARG 691 HD3 -0.08 -0.05 0.02 -0.04 3.22 3.07 3ipuD1 LEU 692 H -0.00 0.51 -0.05 -0.55 8.37 8.29 3ipuD1 LEU 692 HA -0.01 0.05 0.54 -0.75 4.35 4.17 3ipuD1 LEU 692 HB2 0.02 0.08 0.17 -0.04 1.64 1.87 3ipuD1 LEU 692 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 3ipuD1 LEU 692 HG 0.01 0.15 0.06 -0.04 1.64 1.82 3ipuD1 LEU 692 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 3ipuD1 LEU 692 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 3ipuD1 LEU 693 H 0.01 0.48 -0.20 -0.55 8.37 8.10 3ipuD1 LEU 693 HA 0.01 0.01 0.48 -0.75 4.35 4.09 3ipuD1 LEU 693 HB2 0.07 0.13 0.18 -0.04 1.64 1.98 3ipuD1 LEU 693 HB3 0.04 -0.06 0.00 -0.04 1.64 1.59 3ipuD1 LEU 693 HG 0.03 0.01 0.01 -0.04 1.64 1.64 3ipuD1 LEU 693 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 3ipuD1 LEU 693 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 3ipuD1 GLN 694 H -0.08 0.44 -0.05 -0.55 8.47 8.22 3ipuD1 GLN 694 HA -0.03 0.00 0.54 -0.75 4.36 4.11 3ipuD1 GLN 694 HB2 -0.15 0.09 0.14 -0.04 2.15 2.18 3ipuD1 GLN 694 HB3 -0.09 -0.07 -0.02 -0.04 2.02 1.80 3ipuD1 GLN 694 HG2 -0.08 -0.05 0.03 -0.04 2.40 2.25 3ipuD1 GLN 694 HG3 -0.30 0.11 0.03 -0.04 2.39 2.18 3ipuD1 GLN 694 HE21 -0.06 -0.04 -0.03 -0.04 6.97 6.80 3ipuD1 GLN 694 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 3ipuD1 GLU 695 H -0.04 0.59 -0.24 -0.55 8.60 8.35 3ipuD1 GLU 695 HA -0.02 0.13 0.10 -0.75 4.29 3.75 3ipuD1 GLU 695 HB2 -0.01 0.04 -0.19 -0.04 2.09 1.89 3ipuD1 GLU 695 HB3 -0.02 0.14 0.44 -0.04 1.99 2.51 3ipuD1 GLU 695 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.29 3ipuD1 GLU 695 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31