Sf_category,Sf_framecode,Entry_ID,Sf_ID,ID,Name,Data_file_name,Sample_condition_list_ID,Sample_condition_list_label,Spectrometer_frequency_1H,Details,Text_data_format,Text_data
theoretical_coupling_constants,Theoretical_coupling_constant_list_1,19704,110509,1,,,1,sample_conditions_1,,calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field,,"# 3J calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field
# Following parameters were used for the parameterization of Karplus equations:
# 3JHNHA Habeck M, Rieping W, Nilges M, Bayesian estimation of Karplus parameters and torsion angles from three-bond scalar couplings constants. J Magn Reson. 2005; 177(1): 160-16
# 3JHAHB Schmidt JM, Asymmetric Karplus curves for the protein side-chain 3J couplings. J Biomol NMR. 2007; 37(4): 287-301
# 3JHBHG, 3JHGHD, 3JHDHE De Marco AC, Llinas M, Wuthrich K, 1H-15N spin-spin couplings in alumichrome. Biopolymers 1978; 17(11): 2727-2742
# For 3J15N-H***O=13C' across hydrogen bond Stephan's Grzesiek (JACS 2007) 3J15N-H***O=13C' parametrization was used."
theoretical_coupling_constants,Theoretical_coupling_constant_list_2,19704,110510,2,,,1,sample_conditions_1,,calculated from ten 200 ps long MD trajectories using the CHARMM36 force field,,"# 3J calculated from ten 200 ps long MD trajectories using the CHARMM36 force field
# Following parameters were used for the parameterization of Karplus equations:
# 3JHNHA Habeck M, Rieping W, Nilges M, Bayesian estimation of Karplus parameters and torsion angles from three-bond scalar couplings constants. J Magn Reson. 2005; 177(1): 160-16
# 3JHAHB Schmidt JM, Asymmetric Karplus curves for the protein side-chain 3J couplings. J Biomol NMR. 2007; 37(4): 287-301
# 3JHBHG, 3JHGHD, 3JHDHE De Marco AC, Llinas M, Wuthrich K, 1H-15N spin-spin couplings in alumichrome. Biopolymers 1978; 17(11): 2727-2742
# For 3J15N-H***O=13C' across hydrogen bond Stephan's Grzesiek (JACS 2007) 3J15N-H***O=13C' parametrization was used."