============================================================================= 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 19.290 42.159 58.801 -99.200 -91.000 HIS 5 0.900 14.797 38.052 59.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv9E1 HIS 630 HA -0.16 -0.05 0.16 -0.75 4.63 3.83 1xv9E1 HIS 630 HB2 -0.44 0.04 0.09 -0.04 3.26 2.91 1xv9E1 HIS 630 HB3 -0.31 -0.12 0.09 -0.04 3.20 2.81 1xv9E1 HIS 630 HD2 0.10 0.03 0.01 -0.04 6.97 7.06 1xv9E1 HIS 630 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 1xv9E1 LYS 631 H -0.07 0.16 0.08 -0.55 8.42 8.04 1xv9E1 LYS 631 HA -0.06 0.09 0.34 -0.75 4.32 3.93 1xv9E1 ILE 632 H -0.05 0.10 -0.01 -0.55 8.25 7.73 1xv9E1 ILE 632 HA -0.02 0.07 0.37 -0.75 4.18 3.85 1xv9E1 ILE 632 HB -0.04 0.03 -0.02 -0.04 1.89 1.82 1xv9E1 ILE 632 HG12 -0.02 0.03 0.07 -0.04 1.49 1.53 1xv9E1 ILE 632 HG13 -0.03 -0.10 0.11 -0.04 1.21 1.14 1xv9E1 ILE 632 HG23 -0.01 0.01 0.00 -0.04 0.93 0.89 1xv9E1 ILE 632 HD13 -0.02 0.02 0.01 -0.04 0.88 0.86 1xv9E1 LEU 633 H -0.09 0.08 -0.16 -0.55 8.37 7.65 1xv9E1 LEU 633 HA -0.02 0.03 0.37 -0.75 4.35 3.98 1xv9E1 LEU 633 HB2 -0.11 -0.04 0.08 -0.04 1.64 1.53 1xv9E1 LEU 633 HB3 -0.11 0.10 0.06 -0.04 1.64 1.64 1xv9E1 LEU 633 HG 0.08 0.05 -0.19 -0.04 1.64 1.53 1xv9E1 LEU 633 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1xv9E1 LEU 633 HD23 -0.10 0.00 -0.01 -0.04 0.89 0.74 1xv9E1 HIS 634 H -0.13 0.42 -0.24 -0.55 8.41 7.92 1xv9E1 HIS 634 HA 0.02 0.02 0.36 -0.75 4.63 4.28 1xv9E1 HIS 634 HB2 0.03 0.12 0.12 -0.04 3.26 3.49 1xv9E1 HIS 634 HB3 0.02 -0.04 -0.02 -0.04 3.20 3.12 1xv9E1 HIS 634 HD2 0.05 -0.10 -0.09 -0.04 6.97 6.79 1xv9E1 HIS 634 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.67 1xv9E1 ARG 635 H 0.08 0.37 -0.03 -0.55 8.46 8.32 1xv9E1 ARG 635 HA 0.05 0.00 0.41 -0.75 4.34 4.05 1xv9E1 ARG 635 HB2 0.03 0.01 0.13 -0.04 1.90 2.03 1xv9E1 ARG 635 HB3 0.02 0.10 0.16 -0.04 1.80 2.04 1xv9E1 ARG 635 HG2 0.02 0.01 -0.19 -0.04 1.67 1.47 1xv9E1 ARG 635 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 1xv9E1 ARG 635 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1xv9E1 ARG 635 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1xv9E1 LEU 636 H 0.03 0.39 -0.16 -0.55 8.37 8.08 1xv9E1 LEU 636 HA 0.01 0.01 0.41 -0.75 4.35 4.03 1xv9E1 LEU 636 HB2 0.01 0.11 0.14 -0.04 1.64 1.86 1xv9E1 LEU 636 HB3 0.01 0.02 -0.07 -0.04 1.64 1.55 1xv9E1 LEU 636 HG 0.00 -0.04 -0.01 -0.04 1.64 1.55 1xv9E1 LEU 636 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1xv9E1 LEU 636 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1xv9E1 LEU 637 H 0.04 0.40 -0.06 -0.55 8.37 8.19 1xv9E1 LEU 637 HA 0.02 0.01 0.36 -0.75 4.35 3.98 1xv9E1 LEU 637 HB2 0.05 0.10 0.12 -0.04 1.64 1.86 1xv9E1 LEU 637 HB3 0.02 -0.03 0.07 -0.04 1.64 1.65 1xv9E1 LEU 637 HG 0.03 -0.00 0.05 -0.04 1.64 1.68 1xv9E1 LEU 637 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 1xv9E1 LEU 637 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1xv9E1 GLN 638 H 0.03 0.16 -0.92 -0.55 8.47 7.18 1xv9E1 GLN 638 HA 0.01 0.10 0.86 -0.75 4.36 4.57 1xv9E1 GLN 638 HB2 0.02 0.07 0.21 -0.04 2.15 2.41 1xv9E1 GLN 638 HB3 0.01 -0.10 0.03 -0.04 2.02 1.92 1xv9E1 GLN 638 HG2 0.01 -0.04 -0.08 -0.04 2.40 2.25 1xv9E1 GLN 638 HG3 0.03 0.25 -0.07 -0.04 2.39 2.56 1xv9E1 GLN 638 HE21 0.00 -0.06 -0.04 -0.04 6.97 6.84 1xv9E1 GLN 638 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.61 1xv9E1 GLU 639 H 0.01 0.26 0.12 -0.55 8.60 8.45 1xv9E1 GLU 639 HA 0.01 -0.00 0.15 -0.75 4.29 3.69 1xv9E1 GLU 639 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 1xv9E1 GLU 639 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 1xv9E1 GLU 639 HG2 0.01 0.32 0.16 -0.04 2.34 2.79 1xv9E1 GLU 639 HG3 0.01 0.04 0.04 -0.04 2.34 2.39