============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 4 0.900 14.537 8.605 59.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jwgD1 ASP 9 HA 0.01 -0.04 0.17 -0.75 4.63 4.01 1jwgD1 ASP 9 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 1jwgD1 ASP 9 HB3 0.00 -0.06 0.01 -0.04 2.70 2.61 1jwgD1 LEU 10 H 0.00 0.07 0.06 -0.55 8.37 7.96 1jwgD1 LEU 10 HA 0.01 -0.04 0.37 -0.75 4.35 3.93 1jwgD1 LEU 10 HB2 0.01 -0.03 0.12 -0.04 1.64 1.69 1jwgD1 LEU 10 HB3 0.01 0.01 0.07 -0.04 1.64 1.68 1jwgD1 LEU 10 HG 0.02 0.20 -0.19 -0.04 1.64 1.63 1jwgD1 LEU 10 HD13 0.01 -0.04 0.07 -0.04 0.93 0.93 1jwgD1 LEU 10 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1jwgD1 LEU 11 H 0.02 0.02 0.16 -0.55 8.37 8.03 1jwgD1 LEU 11 HA 0.04 0.09 0.37 -0.75 4.35 4.09 1jwgD1 LEU 11 HB2 0.02 -0.05 0.15 -0.04 1.64 1.72 1jwgD1 LEU 11 HB3 0.03 -0.02 -0.10 -0.04 1.64 1.51 1jwgD1 LEU 11 HG 0.01 -0.02 0.03 -0.04 1.64 1.63 1jwgD1 LEU 11 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 1jwgD1 LEU 11 HD23 0.03 0.03 0.05 -0.04 0.89 0.96 1jwgD1 HIS 12 H 0.12 0.13 0.16 -0.55 8.41 8.28 1jwgD1 HIS 12 HA 0.00 0.04 0.62 -0.75 4.63 4.54 1jwgD1 HIS 12 HB2 0.00 0.05 0.10 -0.04 3.26 3.37 1jwgD1 HIS 12 HB3 0.00 -0.01 0.17 -0.04 3.20 3.32 1jwgD1 HIS 12 HD2 0.00 -0.00 -0.01 -0.04 6.97 6.92 1jwgD1 HIS 12 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.64 1jwgD1 ILE 13 H 0.21 0.13 0.11 -0.55 8.25 8.16 1jwgD1 ILE 13 HA 0.05 0.05 0.19 -0.75 4.18 3.71 1jwgD1 ILE 13 HB -0.04 -0.01 -0.02 -0.04 1.89 1.78 1jwgD1 ILE 13 HG12 -0.05 0.02 0.06 -0.04 1.49 1.47 1jwgD1 ILE 13 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.17 1jwgD1 ILE 13 HG23 -0.53 -0.00 -0.24 -0.04 0.93 0.11 1jwgD1 ILE 13 HD13 -0.07 -0.00 0.00 -0.04 0.88 0.77