============================================================================= 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 ============================================================================= 1g1hB1 THR 1160 HA 0.00 -0.10 0.20 -0.75 4.39 3.73 1g1hB1 THR 1160 HB 0.00 -0.03 0.05 -0.04 4.32 4.30 1g1hB1 THR 1160 HG23 0.00 -0.01 0.01 -0.04 1.22 1.17 1g1hB1 ASP 1161 H 0.00 0.09 0.01 -0.55 8.40 7.96 1g1hB1 ASP 1161 HA 0.00 0.27 0.75 -0.75 4.63 4.90 1g1hB1 ASP 1161 HB2 0.00 -0.03 0.06 -0.04 2.71 2.71 1g1hB1 ASP 1161 HB3 0.00 0.03 0.09 -0.04 2.70 2.77 1g1hB1 ARG 1164 HA 0.00 -0.08 0.20 -0.75 4.34 3.71 1g1hB1 ARG 1164 HB2 0.00 -0.00 0.14 -0.04 1.90 2.00 1g1hB1 ARG 1164 HB3 0.00 -0.03 -0.00 -0.04 1.80 1.72 1g1hB1 ARG 1164 HG2 0.00 0.01 0.12 -0.04 1.67 1.75 1g1hB1 ARG 1164 HG3 0.00 0.00 0.05 -0.04 1.67 1.68 1g1hB1 ARG 1164 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1g1hB1 ARG 1164 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1g1hB1 LYS 1165 H 0.00 0.12 -0.01 -0.55 8.42 7.98 1g1hB1 LYS 1165 HA 0.00 0.21 0.88 -0.75 4.32 4.65 1g1hB1 GLY 1166 H 0.00 0.27 -0.23 -0.55 8.43 7.92 1g1hB1 GLY 1166 HA2 0.00 0.14 0.32 -0.51 4.01 3.97 1g1hB1 GLY 1166 HA3 0.00 0.05 0.12 -0.51 4.01 3.67