============================================================================= 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 35.849 16.541 13.521 -99.200 -91.000 HIS 10 0.900 42.763 14.492 19.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ipqB1 SER 681 HA 0.00 0.01 0.20 -0.75 4.49 3.94 3ipqB1 SER 681 HB2 -0.02 -0.10 0.07 -0.04 3.95 3.86 3ipqB1 SER 681 HB3 -0.01 0.11 0.06 -0.04 3.93 4.05 3ipqB1 LEU 682 H -0.00 0.15 0.10 -0.55 8.37 8.07 3ipqB1 LEU 682 HA 0.13 0.15 0.58 -0.75 4.35 4.45 3ipqB1 LEU 682 HB2 -0.06 -0.02 0.10 -0.04 1.64 1.62 3ipqB1 LEU 682 HB3 -0.16 0.03 -0.00 -0.04 1.64 1.47 3ipqB1 LEU 682 HG -0.01 -0.01 0.05 -0.04 1.64 1.62 3ipqB1 LEU 682 HD13 -0.08 0.01 0.01 -0.04 0.93 0.82 3ipqB1 LEU 682 HD23 0.04 0.02 0.01 -0.04 0.89 0.91 3ipqB1 THR 683 H -0.02 0.07 -0.13 -0.55 8.28 7.65 3ipqB1 THR 683 HA -0.05 0.08 0.17 -0.75 4.39 3.84 3ipqB1 THR 683 HB -0.09 -0.01 0.04 -0.04 4.32 4.21 3ipqB1 THR 683 HG23 -0.48 0.02 -0.12 -0.04 1.22 0.60 3ipqB1 GLU 684 H 0.01 0.12 -0.26 -0.55 8.60 7.92 3ipqB1 GLU 684 HA 0.05 0.05 0.37 -0.75 4.29 4.00 3ipqB1 GLU 684 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 3ipqB1 GLU 684 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 3ipqB1 GLU 684 HG2 0.02 0.24 0.01 -0.04 2.34 2.57 3ipqB1 GLU 684 HG3 0.01 0.00 -0.21 -0.04 2.34 2.10 3ipqB1 ARG 685 H 0.07 0.28 -0.45 -0.55 8.46 7.82 3ipqB1 ARG 685 HA -0.05 0.09 0.64 -0.75 4.34 4.26 3ipqB1 ARG 685 HB2 0.08 0.10 0.11 -0.04 1.90 2.15 3ipqB1 ARG 685 HB3 -0.17 -0.07 0.16 -0.04 1.80 1.68 3ipqB1 ARG 685 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.58 3ipqB1 ARG 685 HG3 0.02 0.10 0.01 -0.04 1.67 1.76 3ipqB1 ARG 685 HD2 0.02 -0.05 0.02 -0.04 3.22 3.16 3ipqB1 ARG 685 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 3ipqB1 HIS 686 H 0.12 0.48 -0.44 -0.55 8.41 8.03 3ipqB1 HIS 686 HA 0.02 0.11 0.86 -0.75 4.63 4.87 3ipqB1 HIS 686 HB2 0.01 0.05 0.10 -0.04 3.26 3.38 3ipqB1 HIS 686 HB3 0.02 -0.18 0.15 -0.04 3.20 3.15 3ipqB1 HIS 686 HD2 0.01 -0.06 0.02 -0.04 6.97 6.89 3ipqB1 HIS 686 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 3ipqB1 LYS 687 H 0.03 0.25 -0.09 -0.55 8.42 8.04 3ipqB1 LYS 687 HA 0.14 0.14 0.36 -0.75 4.32 4.21 3ipqB1 LYS 687 HB2 0.02 -0.03 0.11 -0.04 1.87 1.93 3ipqB1 LYS 687 HB3 0.03 0.01 -0.00 -0.04 1.79 1.78 3ipqB1 LYS 687 HG2 0.06 -0.00 0.04 -0.04 1.46 1.52 3ipqB1 LYS 687 HG3 0.04 0.14 0.03 -0.04 1.46 1.63 3ipqB1 LYS 687 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 3ipqB1 LYS 687 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 3ipqB1 LYS 687 HE2 0.02 -0.04 0.04 -0.04 2.99 2.98 3ipqB1 LYS 687 HE3 0.01 0.23 0.10 -0.04 2.99 3.29 3ipqB1 ILE 688 H 0.04 0.11 -0.09 -0.55 8.25 7.76 3ipqB1 ILE 688 HA 0.02 0.11 0.38 -0.75 4.18 3.93 3ipqB1 ILE 688 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 3ipqB1 ILE 688 HG12 0.01 0.05 0.01 -0.04 1.49 1.52 3ipqB1 ILE 688 HG13 0.01 -0.08 0.03 -0.04 1.21 1.14 3ipqB1 ILE 688 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 3ipqB1 ILE 688 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 3ipqB1 LEU 689 H 0.09 0.06 -0.17 -0.55 8.37 7.81 3ipqB1 LEU 689 HA 0.06 0.06 0.40 -0.75 4.35 4.11 3ipqB1 LEU 689 HB2 0.10 -0.03 0.10 -0.04 1.64 1.76 3ipqB1 LEU 689 HB3 0.13 0.08 0.10 -0.04 1.64 1.91 3ipqB1 LEU 689 HG 0.03 0.02 -0.11 -0.04 1.64 1.54 3ipqB1 LEU 689 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 3ipqB1 LEU 689 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 3ipqB1 HIS 690 H 0.19 0.61 -0.13 -0.55 8.41 8.54 3ipqB1 HIS 690 HA 0.02 -0.01 0.46 -0.75 4.63 4.34 3ipqB1 HIS 690 HB2 0.04 0.08 0.12 -0.04 3.26 3.47 3ipqB1 HIS 690 HB3 0.03 0.09 0.15 -0.04 3.20 3.43 3ipqB1 HIS 690 HD2 0.01 -0.03 0.06 -0.04 6.97 6.97 3ipqB1 HIS 690 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.64 3ipqB1 ARG 691 H 0.02 0.58 -0.09 -0.55 8.46 8.42 3ipqB1 ARG 691 HA -0.14 0.00 0.48 -0.75 4.34 3.93 3ipqB1 ARG 691 HB2 -0.05 0.04 0.15 -0.04 1.90 2.00 3ipqB1 ARG 691 HB3 -0.01 0.08 0.13 -0.04 1.80 1.95 3ipqB1 ARG 691 HG2 -0.03 -0.00 -0.14 -0.04 1.67 1.45 3ipqB1 ARG 691 HG3 -0.06 -0.03 0.04 -0.04 1.67 1.59 3ipqB1 ARG 691 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.12 3ipqB1 ARG 691 HD3 -0.04 -0.01 -0.00 -0.04 3.22 3.13 3ipqB1 LEU 692 H 0.02 0.55 -0.08 -0.55 8.37 8.32 3ipqB1 LEU 692 HA 0.00 -0.01 0.47 -0.75 4.35 4.06 3ipqB1 LEU 692 HB2 0.03 0.10 0.19 -0.04 1.64 1.92 3ipqB1 LEU 692 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 3ipqB1 LEU 692 HG 0.02 0.11 0.04 -0.04 1.64 1.77 3ipqB1 LEU 692 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 3ipqB1 LEU 692 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 3ipqB1 LEU 693 H 0.05 0.51 -0.14 -0.55 8.37 8.24 3ipqB1 LEU 693 HA 0.03 0.02 0.40 -0.75 4.35 4.04 3ipqB1 LEU 693 HB2 0.11 0.09 0.17 -0.04 1.64 1.97 3ipqB1 LEU 693 HB3 0.06 -0.05 0.01 -0.04 1.64 1.62 3ipqB1 LEU 693 HG 0.04 0.02 0.01 -0.04 1.64 1.67 3ipqB1 LEU 693 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.79 3ipqB1 LEU 693 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 3ipqB1 GLN 694 H 0.01 0.41 -0.14 -0.55 8.47 8.21 3ipqB1 GLN 694 HA 0.02 0.00 0.44 -0.75 4.36 4.06 3ipqB1 GLN 694 HB2 -0.08 0.07 0.14 -0.04 2.15 2.24 3ipqB1 GLN 694 HB3 -0.04 -0.09 -0.01 -0.04 2.02 1.84 3ipqB1 GLN 694 HG2 0.01 -0.06 0.02 -0.04 2.40 2.34 3ipqB1 GLN 694 HG3 -0.05 0.16 0.05 -0.04 2.39 2.52 3ipqB1 GLN 694 HE21 -0.14 -0.04 -0.03 -0.04 6.97 6.72 3ipqB1 GLN 694 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 3ipqB1 GLU 695 H -0.01 0.40 -0.25 -0.55 8.60 8.19 3ipqB1 GLU 695 HA -0.01 -0.03 0.19 -0.75 4.29 3.69 3ipqB1 GLU 695 HB2 0.00 0.31 0.08 -0.04 2.09 2.44 3ipqB1 GLU 695 HB3 -0.00 -0.08 0.06 -0.04 1.99 1.93 3ipqB1 GLU 695 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.24 3ipqB1 GLU 695 HG3 -0.01 0.17 0.06 -0.04 2.34 2.52