============================================================================= 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 6 0.900 63.944 -15.321 100.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jwgC1 ASP 7 HA 0.00 -0.11 0.19 -0.75 4.63 3.97 1jwgC1 ASP 7 HB2 0.00 -0.05 0.04 -0.04 2.71 2.67 1jwgC1 ASP 7 HB3 0.00 0.02 -0.06 -0.04 2.70 2.62 1jwgC1 GLU 8 H 0.01 0.01 0.07 -0.55 8.60 8.14 1jwgC1 GLU 8 HA 0.01 0.07 0.52 -0.75 4.29 4.14 1jwgC1 GLU 8 HB2 0.01 0.03 -0.05 -0.04 2.09 2.04 1jwgC1 GLU 8 HB3 0.01 -0.01 0.12 -0.04 1.99 2.08 1jwgC1 GLU 8 HG2 0.01 -0.05 0.08 -0.04 2.34 2.33 1jwgC1 GLU 8 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 1jwgC1 ASP 9 H 0.02 0.07 0.13 -0.55 8.40 8.07 1jwgC1 ASP 9 HA 0.02 0.09 0.60 -0.75 4.63 4.58 1jwgC1 ASP 9 HB2 0.06 -0.04 0.01 -0.04 2.71 2.70 1jwgC1 ASP 9 HB3 0.05 0.07 0.00 -0.04 2.70 2.79 1jwgC1 LEU 10 H -0.00 0.09 0.10 -0.55 8.37 8.01 1jwgC1 LEU 10 HA -0.01 0.01 0.42 -0.75 4.35 4.01 1jwgC1 LEU 10 HB2 -0.02 0.00 0.11 -0.04 1.64 1.69 1jwgC1 LEU 10 HB3 -0.05 -0.02 0.10 -0.04 1.64 1.62 1jwgC1 LEU 10 HG -0.07 0.21 -0.19 -0.04 1.64 1.56 1jwgC1 LEU 10 HD13 -0.02 -0.04 0.04 -0.04 0.93 0.87 1jwgC1 LEU 10 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.78 1jwgC1 LEU 11 H -0.00 0.04 0.14 -0.55 8.37 8.00 1jwgC1 LEU 11 HA 0.06 0.05 0.29 -0.75 4.35 4.00 1jwgC1 LEU 11 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 1jwgC1 LEU 11 HB3 0.01 -0.03 -0.08 -0.04 1.64 1.49 1jwgC1 LEU 11 HG 0.05 0.10 -0.01 -0.04 1.64 1.73 1jwgC1 LEU 11 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 1jwgC1 LEU 11 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 1jwgC1 HIS 12 H 0.19 0.11 0.15 -0.55 8.41 8.31 1jwgC1 HIS 12 HA 0.00 0.15 0.85 -0.75 4.63 4.88 1jwgC1 HIS 12 HB2 0.00 -0.04 0.18 -0.04 3.26 3.36 1jwgC1 HIS 12 HB3 0.00 0.03 -0.02 -0.04 3.20 3.17 1jwgC1 HIS 12 HD2 0.00 0.01 0.01 -0.04 6.97 6.94 1jwgC1 HIS 12 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1jwgC1 ILE 13 H 0.01 0.18 0.00 -0.55 8.25 7.89 1jwgC1 ILE 13 HA 0.04 0.29 0.83 -0.75 4.18 4.59 1jwgC1 ILE 13 HB 0.01 0.02 0.03 -0.04 1.89 1.91 1jwgC1 ILE 13 HG12 -0.01 0.03 0.01 -0.04 1.49 1.47 1jwgC1 ILE 13 HG13 0.00 -0.00 0.04 -0.04 1.21 1.21 1jwgC1 ILE 13 HG23 0.01 0.02 -0.25 -0.04 0.93 0.67 1jwgC1 ILE 13 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83