============================================================================= 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 40.519 71.024 50.493 -99.200 -91.000 HIS 7 0.900 41.433 77.963 50.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv9G1 GLU 628 HA 0.03 0.00 0.15 -0.75 4.29 3.72 1xv9G1 GLU 628 HB2 0.07 -0.24 0.12 -0.04 2.09 2.00 1xv9G1 GLU 628 HB3 0.04 0.03 -0.01 -0.04 1.99 2.00 1xv9G1 GLU 628 HG2 0.05 0.01 0.01 -0.04 2.34 2.37 1xv9G1 GLU 628 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 1xv9G1 ARG 629 H 0.05 0.07 0.04 -0.55 8.46 8.06 1xv9G1 ARG 629 HA -0.05 0.16 0.63 -0.75 4.34 4.32 1xv9G1 ARG 629 HB2 0.06 0.01 0.14 -0.04 1.90 2.07 1xv9G1 ARG 629 HB3 0.02 -0.04 0.09 -0.04 1.80 1.83 1xv9G1 ARG 629 HG2 -0.08 0.03 0.05 -0.04 1.67 1.62 1xv9G1 ARG 629 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 1xv9G1 ARG 629 HD2 -0.21 -0.02 -0.04 -0.04 3.22 2.91 1xv9G1 ARG 629 HD3 -0.05 0.01 -0.00 -0.04 3.22 3.14 1xv9G1 HIS 630 H 0.09 0.12 0.05 -0.55 8.41 8.12 1xv9G1 HIS 630 HA -0.12 0.07 0.61 -0.75 4.63 4.44 1xv9G1 HIS 630 HB2 -0.35 0.05 0.19 -0.04 3.26 3.11 1xv9G1 HIS 630 HB3 -0.20 -0.10 0.07 -0.04 3.20 2.93 1xv9G1 HIS 630 HD2 -0.05 -0.01 0.01 -0.04 6.97 6.88 1xv9G1 HIS 630 HE1 -0.02 0.03 -0.00 -0.04 7.75 7.72 1xv9G1 LYS 631 H -0.10 0.32 0.19 -0.55 8.42 8.28 1xv9G1 LYS 631 HA -0.05 0.19 0.46 -0.75 4.32 4.17 1xv9G1 ILE 632 H -0.03 0.12 0.08 -0.55 8.25 7.88 1xv9G1 ILE 632 HA 0.01 0.15 0.54 -0.75 4.18 4.13 1xv9G1 ILE 632 HB -0.00 -0.02 0.08 -0.04 1.89 1.91 1xv9G1 ILE 632 HG12 -0.00 0.04 0.02 -0.04 1.49 1.51 1xv9G1 ILE 632 HG13 -0.01 -0.04 0.08 -0.04 1.21 1.20 1xv9G1 ILE 632 HG23 0.01 0.02 -0.06 -0.04 0.93 0.85 1xv9G1 ILE 632 HD13 -0.00 0.02 0.02 -0.04 0.88 0.87 1xv9G1 LEU 633 H -0.00 0.05 -0.24 -0.55 8.37 7.63 1xv9G1 LEU 633 HA 0.03 0.10 0.40 -0.75 4.35 4.13 1xv9G1 LEU 633 HB2 0.05 -0.01 0.05 -0.04 1.64 1.68 1xv9G1 LEU 633 HB3 -0.00 0.02 -0.02 -0.04 1.64 1.60 1xv9G1 LEU 633 HG 0.06 0.05 -0.20 -0.04 1.64 1.52 1xv9G1 LEU 633 HD13 0.03 -0.00 0.08 -0.04 0.93 0.99 1xv9G1 LEU 633 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.80 1xv9G1 HIS 634 H 0.03 0.22 -0.43 -0.55 8.41 7.68 1xv9G1 HIS 634 HA 0.01 0.08 0.44 -0.75 4.63 4.41 1xv9G1 HIS 634 HB2 0.03 0.12 0.09 -0.04 3.26 3.46 1xv9G1 HIS 634 HB3 0.02 -0.00 -0.06 -0.04 3.20 3.11 1xv9G1 HIS 634 HD2 0.01 -0.04 -0.12 -0.04 6.97 6.77 1xv9G1 HIS 634 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.69 1xv9G1 ARG 635 H 0.09 0.26 -0.17 -0.55 8.46 8.08 1xv9G1 ARG 635 HA 0.05 0.03 0.42 -0.75 4.34 4.09 1xv9G1 ARG 635 HB2 0.04 0.06 0.15 -0.04 1.90 2.12 1xv9G1 ARG 635 HB3 0.03 0.10 0.16 -0.04 1.80 2.06 1xv9G1 ARG 635 HG2 0.02 -0.01 -0.10 -0.04 1.67 1.54 1xv9G1 ARG 635 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 1xv9G1 ARG 635 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1xv9G1 ARG 635 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1xv9G1 LEU 636 H 0.05 0.33 -0.28 -0.55 8.37 7.92 1xv9G1 LEU 636 HA 0.02 0.04 0.41 -0.75 4.35 4.08 1xv9G1 LEU 636 HB2 0.03 0.06 0.13 -0.04 1.64 1.83 1xv9G1 LEU 636 HB3 0.02 0.01 -0.08 -0.04 1.64 1.55 1xv9G1 LEU 636 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 1xv9G1 LEU 636 HD13 0.02 0.07 -0.01 -0.04 0.93 0.97 1xv9G1 LEU 636 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.79 1xv9G1 LEU 637 H 0.05 0.40 -0.09 -0.55 8.37 8.18 1xv9G1 LEU 637 HA 0.02 0.05 0.38 -0.75 4.35 4.04 1xv9G1 LEU 637 HB2 0.05 0.09 0.15 -0.04 1.64 1.89 1xv9G1 LEU 637 HB3 0.02 -0.02 0.14 -0.04 1.64 1.73 1xv9G1 LEU 637 HG 0.03 -0.03 0.05 -0.04 1.64 1.65 1xv9G1 LEU 637 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 1xv9G1 LEU 637 HD23 0.01 -0.00 0.05 -0.04 0.89 0.91 1xv9G1 GLN 638 H 0.02 0.13 -1.13 -0.55 8.47 6.94 1xv9G1 GLN 638 HA 0.00 0.15 0.99 -0.75 4.36 4.76 1xv9G1 GLN 638 HB2 0.01 0.01 0.14 -0.04 2.15 2.27 1xv9G1 GLN 638 HB3 0.00 -0.08 0.01 -0.04 2.02 1.90 1xv9G1 GLN 638 HG2 -0.01 -0.03 -0.10 -0.04 2.40 2.22 1xv9G1 GLN 638 HG3 0.00 -0.00 -0.39 -0.04 2.39 1.96 1xv9G1 GLN 638 HE21 -0.04 -0.08 -0.07 -0.04 6.97 6.74 1xv9G1 GLN 638 HE22 -0.07 -0.04 -0.05 -0.04 7.69 7.49 1xv9G1 GLU 639 H 0.01 0.21 0.09 -0.55 8.60 8.37 1xv9G1 GLU 639 HA 0.01 0.02 0.15 -0.75 4.29 3.71 1xv9G1 GLU 639 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 1xv9G1 GLU 639 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 1xv9G1 GLU 639 HG2 0.02 0.39 0.19 -0.04 2.34 2.89 1xv9G1 GLU 639 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33