Sf_category,Sf_framecode,Entry_ID,Sf_ID,ID,Name,Data_file_name,Chem_shifts_calc_type_ID,Chem_shifts_calc_type_label,Model_atomic_coordinates_ID,Model_atomic_coordinates_label,Tensor_list_ID,Tensor_list_label,Fermi_contact_spin_density_units,Chem_shift_1H_err,Chem_shift_2H_err,Chem_shift_13C_err,Chem_shift_15N_err,Chem_shift_19F_err,Chem_shift_31P_err,Details,Text_data_format,Text_data
theoretical_chem_shifts,theoretical_chem_shift_list_1,19704,110506,1,,,,,,,,,,,,,,,,"Calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field.
# Chemical shifts predicted from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field
# and the module SHIFTX+ of the program SHIFTX2, version 1.07
# Han B, Liu Y, Ginzinger SW, Wishart DS, SHIFTX2: significantly improved protein chemical shift prediction. J Biomol NMR. 2011; 50: 43-57",,
theoretical_chem_shifts,theoretical_chem_shift_list_2,19704,110507,2,,,,,,,,,,,,,,,,"Calculated from ten 200 ps long MD trajectories using the CHARMM36 force field.
# Chemical shifts predicted from ten 200 ps long MD trajectories using the CHARMM36 force field
# and the module SHIFTX+ of the program SHIFTX2, version 1.07
# Han B, Liu Y, Ginzinger SW, Wishart DS, SHIFTX2: significantly improved protein chemical shift prediction. J Biomol NMR. 2011; 50: 43-57",,