============================================================================= 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 19.117 41.575 57.761 -99.200 -91.000 HIS 5 0.900 14.869 36.789 58.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvpE1 HIS 630 HA 0.03 -0.06 0.19 -0.75 4.63 4.03 1xvpE1 HIS 630 HB2 -0.21 -0.01 0.13 -0.04 3.26 3.13 1xvpE1 HIS 630 HB3 -0.07 -0.07 0.00 -0.04 3.20 3.02 1xvpE1 HIS 630 HD2 -0.07 0.01 0.02 -0.04 6.97 6.89 1xvpE1 HIS 630 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 1xvpE1 LYS 631 H 0.11 0.12 0.08 -0.55 8.42 8.17 1xvpE1 LYS 631 HA 0.13 0.10 0.34 -0.75 4.32 4.13 1xvpE1 ILE 632 H 0.04 0.10 0.01 -0.55 8.25 7.86 1xvpE1 ILE 632 HA 0.03 0.04 0.31 -0.75 4.18 3.81 1xvpE1 ILE 632 HB -0.00 0.00 0.00 -0.04 1.89 1.86 1xvpE1 ILE 632 HG12 0.02 0.03 0.07 -0.04 1.49 1.57 1xvpE1 ILE 632 HG13 0.03 -0.10 0.12 -0.04 1.21 1.22 1xvpE1 ILE 632 HG23 0.00 0.01 -0.03 -0.04 0.93 0.88 1xvpE1 ILE 632 HD13 0.00 0.02 0.01 -0.04 0.88 0.88 1xvpE1 LEU 633 H -0.02 0.14 -0.26 -0.55 8.37 7.68 1xvpE1 LEU 633 HA -0.03 0.06 0.54 -0.75 4.35 4.17 1xvpE1 LEU 633 HB2 -0.09 -0.04 0.06 -0.04 1.64 1.53 1xvpE1 LEU 633 HB3 -0.18 0.10 0.08 -0.04 1.64 1.59 1xvpE1 LEU 633 HG -0.12 0.04 -0.18 -0.04 1.64 1.34 1xvpE1 LEU 633 HD13 -0.04 -0.01 0.07 -0.04 0.93 0.90 1xvpE1 LEU 633 HD23 -0.10 0.00 -0.02 -0.04 0.89 0.74 1xvpE1 HIS 634 H -0.05 0.46 0.02 -0.55 8.41 8.29 1xvpE1 HIS 634 HA 0.02 0.02 0.34 -0.75 4.63 4.26 1xvpE1 HIS 634 HB2 0.02 0.16 0.13 -0.04 3.26 3.54 1xvpE1 HIS 634 HB3 0.02 -0.05 -0.00 -0.04 3.20 3.12 1xvpE1 HIS 634 HD2 0.02 -0.02 0.02 -0.04 6.97 6.95 1xvpE1 HIS 634 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 1xvpE1 ARG 635 H 0.08 0.26 -0.37 -0.55 8.46 7.88 1xvpE1 ARG 635 HA 0.05 0.04 0.47 -0.75 4.34 4.15 1xvpE1 ARG 635 HB2 0.04 -0.02 0.04 -0.04 1.90 1.92 1xvpE1 ARG 635 HB3 0.03 0.12 0.09 -0.04 1.80 2.01 1xvpE1 ARG 635 HG2 0.02 0.03 -0.25 -0.04 1.67 1.42 1xvpE1 ARG 635 HG3 0.02 -0.04 0.01 -0.04 1.67 1.62 1xvpE1 ARG 635 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.15 1xvpE1 ARG 635 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1xvpE1 LEU 636 H 0.02 0.30 -0.02 -0.55 8.37 8.12 1xvpE1 LEU 636 HA 0.01 0.01 0.40 -0.75 4.35 4.01 1xvpE1 LEU 636 HB2 0.00 0.09 0.20 -0.04 1.64 1.89 1xvpE1 LEU 636 HB3 0.00 0.01 -0.02 -0.04 1.64 1.58 1xvpE1 LEU 636 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 1xvpE1 LEU 636 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1xvpE1 LEU 636 HD23 0.01 -0.00 0.09 -0.04 0.89 0.94 1xvpE1 LEU 637 H 0.02 0.39 -0.16 -0.55 8.37 8.07 1xvpE1 LEU 637 HA 0.01 0.04 0.36 -0.75 4.35 4.01 1xvpE1 LEU 637 HB2 0.05 0.06 -0.00 -0.04 1.64 1.71 1xvpE1 LEU 637 HB3 0.03 -0.04 0.09 -0.04 1.64 1.68 1xvpE1 LEU 637 HG -0.01 0.14 0.04 -0.04 1.64 1.77 1xvpE1 LEU 637 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 1xvpE1 LEU 637 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1xvpE1 GLN 638 H 0.03 0.20 -0.78 -0.55 8.47 7.37 1xvpE1 GLN 638 HA 0.02 0.08 0.84 -0.75 4.36 4.55 1xvpE1 GLN 638 HB2 0.03 0.12 0.24 -0.04 2.15 2.50 1xvpE1 GLN 638 HB3 0.02 -0.10 0.07 -0.04 2.02 1.97 1xvpE1 GLN 638 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 1xvpE1 GLN 638 HG3 0.05 0.07 -0.04 -0.04 2.39 2.43 1xvpE1 GLN 638 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 1xvpE1 GLN 638 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1xvpE1 GLU 639 H 0.02 0.19 0.10 -0.55 8.60 8.36 1xvpE1 GLU 639 HA 0.01 0.01 0.16 -0.75 4.29 3.72 1xvpE1 GLU 639 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 1xvpE1 GLU 639 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 1xvpE1 GLU 639 HG2 0.02 0.32 0.04 -0.04 2.34 2.68 1xvpE1 GLU 639 HG3 0.01 0.07 0.03 -0.04 2.34 2.41