============================================================================= 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 41.733 71.077 50.294 -99.200 -91.000 HIS 7 0.900 42.188 77.518 50.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvpG1 GLU 628 HA 0.04 0.02 0.19 -0.75 4.29 3.78 1xvpG1 GLU 628 HB2 0.04 0.03 -0.02 -0.04 2.09 2.09 1xvpG1 GLU 628 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 1xvpG1 GLU 628 HG2 0.07 -0.04 -0.03 -0.04 2.34 2.30 1xvpG1 GLU 628 HG3 0.05 0.05 -0.01 -0.04 2.34 2.39 1xvpG1 ARG 629 H 0.11 0.08 0.07 -0.55 8.46 8.17 1xvpG1 ARG 629 HA -0.00 0.24 0.89 -0.75 4.34 4.71 1xvpG1 ARG 629 HB2 0.10 0.01 0.09 -0.04 1.90 2.06 1xvpG1 ARG 629 HB3 0.24 -0.05 0.09 -0.04 1.80 2.05 1xvpG1 ARG 629 HG2 -0.02 0.04 0.09 -0.04 1.67 1.73 1xvpG1 ARG 629 HG3 0.04 0.02 0.01 -0.04 1.67 1.70 1xvpG1 ARG 629 HD2 -0.13 -0.03 -0.09 -0.04 3.22 2.94 1xvpG1 ARG 629 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.18 1xvpG1 HIS 630 H 0.13 0.14 0.06 -0.55 8.41 8.20 1xvpG1 HIS 630 HA -0.09 0.24 0.84 -0.75 4.63 4.86 1xvpG1 HIS 630 HB2 -0.53 0.05 0.16 -0.04 3.26 2.90 1xvpG1 HIS 630 HB3 -0.26 -0.12 0.24 -0.04 3.20 3.01 1xvpG1 HIS 630 HD2 -0.08 -0.08 -0.03 -0.04 6.97 6.74 1xvpG1 HIS 630 HE1 -0.04 0.03 -0.00 -0.04 7.75 7.69 1xvpG1 LYS 631 H 0.01 0.37 -0.62 -0.55 8.42 7.63 1xvpG1 LYS 631 HA 0.11 0.08 0.24 -0.75 4.32 3.99 1xvpG1 ILE 632 H -0.00 0.05 -0.42 -0.55 8.25 7.32 1xvpG1 ILE 632 HA 0.02 0.18 0.66 -0.75 4.18 4.29 1xvpG1 ILE 632 HB -0.01 -0.05 0.07 -0.04 1.89 1.87 1xvpG1 ILE 632 HG12 0.00 0.05 -0.05 -0.04 1.49 1.45 1xvpG1 ILE 632 HG13 -0.01 -0.05 -0.03 -0.04 1.21 1.08 1xvpG1 ILE 632 HG23 0.01 0.02 -0.12 -0.04 0.93 0.79 1xvpG1 ILE 632 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.83 1xvpG1 LEU 633 H 0.01 0.06 0.01 -0.55 8.37 7.90 1xvpG1 LEU 633 HA 0.02 0.06 0.39 -0.75 4.35 4.06 1xvpG1 LEU 633 HB2 0.05 -0.02 0.15 -0.04 1.64 1.77 1xvpG1 LEU 633 HB3 -0.06 0.04 0.14 -0.04 1.64 1.72 1xvpG1 LEU 633 HG -0.04 0.03 -0.12 -0.04 1.64 1.47 1xvpG1 LEU 633 HD13 0.01 -0.00 0.08 -0.04 0.93 0.98 1xvpG1 LEU 633 HD23 -0.06 0.00 0.01 -0.04 0.89 0.81 1xvpG1 HIS 634 H 0.01 0.50 -0.26 -0.55 8.41 8.12 1xvpG1 HIS 634 HA 0.01 0.07 0.43 -0.75 4.63 4.38 1xvpG1 HIS 634 HB2 0.03 0.04 -0.02 -0.04 3.26 3.27 1xvpG1 HIS 634 HB3 0.02 0.04 -0.11 -0.04 3.20 3.10 1xvpG1 HIS 634 HD2 -0.01 0.03 -0.05 -0.04 6.97 6.89 1xvpG1 HIS 634 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.67 1xvpG1 ARG 635 H 0.11 0.32 -0.15 -0.55 8.46 8.19 1xvpG1 ARG 635 HA 0.05 0.02 0.36 -0.75 4.34 4.01 1xvpG1 ARG 635 HB2 0.04 0.02 0.17 -0.04 1.90 2.09 1xvpG1 ARG 635 HB3 0.04 0.09 0.18 -0.04 1.80 2.07 1xvpG1 ARG 635 HG2 0.02 0.00 -0.22 -0.04 1.67 1.44 1xvpG1 ARG 635 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 1xvpG1 ARG 635 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1xvpG1 ARG 635 HD3 0.02 -0.00 0.02 -0.04 3.22 3.21 1xvpG1 LEU 636 H 0.05 0.32 -0.53 -0.55 8.37 7.67 1xvpG1 LEU 636 HA 0.02 0.03 0.52 -0.75 4.35 4.17 1xvpG1 LEU 636 HB2 0.03 0.11 0.17 -0.04 1.64 1.90 1xvpG1 LEU 636 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.58 1xvpG1 LEU 636 HG 0.01 -0.03 -0.00 -0.04 1.64 1.58 1xvpG1 LEU 636 HD13 0.02 0.14 -0.02 -0.04 0.93 1.03 1xvpG1 LEU 636 HD23 0.01 -0.04 -0.12 -0.04 0.89 0.71 1xvpG1 LEU 637 H 0.04 0.49 0.09 -0.55 8.37 8.45 1xvpG1 LEU 637 HA 0.02 0.03 0.37 -0.75 4.35 4.02 1xvpG1 LEU 637 HB2 0.06 0.07 0.15 -0.04 1.64 1.88 1xvpG1 LEU 637 HB3 0.03 -0.03 0.12 -0.04 1.64 1.72 1xvpG1 LEU 637 HG 0.02 0.00 0.10 -0.04 1.64 1.73 1xvpG1 LEU 637 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1xvpG1 LEU 637 HD23 0.01 -0.01 0.04 -0.04 0.89 0.90 1xvpG1 GLN 638 H 0.03 0.09 -1.02 -0.55 8.47 7.02 1xvpG1 GLN 638 HA 0.01 0.12 0.84 -0.75 4.36 4.58 1xvpG1 GLN 638 HB2 0.02 0.08 0.02 -0.04 2.15 2.22 1xvpG1 GLN 638 HB3 0.01 -0.09 -0.02 -0.04 2.02 1.87 1xvpG1 GLN 638 HG2 -0.01 -0.06 -0.07 -0.04 2.40 2.22 1xvpG1 GLN 638 HG3 0.03 0.08 -0.14 -0.04 2.39 2.32 1xvpG1 GLN 638 HE21 -0.08 -0.07 -0.12 -0.04 6.97 6.65 1xvpG1 GLN 638 HE22 -0.09 -0.03 -0.08 -0.04 7.69 7.45 1xvpG1 GLU 639 H 0.02 0.28 -0.00 -0.55 8.60 8.35 1xvpG1 GLU 639 HA 0.01 0.16 0.55 -0.75 4.29 4.25 1xvpG1 GLU 639 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1xvpG1 GLU 639 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1xvpG1 GLU 639 HG2 0.01 0.23 0.28 -0.04 2.34 2.83 1xvpG1 GLU 639 HG3 0.01 -0.04 0.11 -0.04 2.34 2.38