============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1fB1 GLU 1159 HA 0.00 -0.08 0.20 -0.75 4.29 3.66 1g1fB1 GLU 1159 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 1g1fB1 GLU 1159 HB3 0.00 0.13 -0.02 -0.04 1.99 2.06 1g1fB1 GLU 1159 HG2 0.00 0.09 -0.01 -0.04 2.34 2.38 1g1fB1 GLU 1159 HG3 0.00 -0.19 0.06 -0.04 2.34 2.17 1g1fB1 THR 1160 H 0.00 0.08 0.07 -0.55 8.28 7.88 1g1fB1 THR 1160 HA 0.00 0.20 0.71 -0.75 4.39 4.55 1g1fB1 THR 1160 HB 0.00 -0.00 0.17 -0.04 4.32 4.45 1g1fB1 THR 1160 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 1g1fB1 ASP 1161 H 0.00 0.15 -0.40 -0.55 8.40 7.60 1g1fB1 ASP 1161 HA 0.00 0.22 0.70 -0.75 4.63 4.79 1g1fB1 ASP 1161 HB2 0.00 -0.03 -0.06 -0.04 2.71 2.58 1g1fB1 ASP 1161 HB3 0.00 0.17 0.01 -0.04 2.70 2.84 1g1fB1 ARG 1164 HA 0.00 0.03 0.14 -0.75 4.34 3.76 1g1fB1 ARG 1164 HB2 0.00 -0.01 0.04 -0.04 1.90 1.89 1g1fB1 ARG 1164 HB3 0.00 -0.01 0.02 -0.04 1.80 1.77 1g1fB1 ARG 1164 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 1g1fB1 ARG 1164 HG3 0.00 0.01 0.04 -0.04 1.67 1.69 1g1fB1 ARG 1164 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1g1fB1 ARG 1164 HD3 0.00 0.01 0.03 -0.04 3.22 3.22