<spin_simulation>
	<version>2</version>
	<name>L-canavanine</name>
	<ID>bmse000073</ID>
	<SRC name="BMRB" ID="bmse000073"></SRC>
	<InChI>InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="543-38-4"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse000073.mol</mol_file_path>
	<experimental_spectrum>
		<type>Bruker</type>
		<root_folder>./1H/</root_folder>
	</experimental_spectrum>
	<field_strength>400.13</field_strength>
	<field_strength_applied_flag>1</field_strength_applied_flag>
	<num_simulation_points>32768</num_simulation_points>
	<num_simulation_points_applied_flag>1</num_simulation_points_applied_flag>
	<path_2D_image>./bmse000073_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.00810</roi_rmsd>
	<notes>
		<status>Done</status>
		<note></note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1.449</lw>
		<peak_shape_coefficients>
			<lorentzian>0.971</lorentzian>
			<gaussian>0.029</gaussian>
		</peak_shape_coefficients>
		<water_region>
			<min_ppm>4.6000</min_ppm>
			<max_ppm>5.0000</max_ppm>
			<remove_flag>1</remove_flag>
		</water_region>
		<DSS_region>
			<min_ppm>-0.1000</min_ppm>
			<max_ppm>0.1000</max_ppm>
			<remove_flag>1</remove_flag>
		</DSS_region>
		<additional_coupling_constants>
		</additional_coupling_constants>
		<spin_names>
			<spin index="1" name="13"></spin>
			<spin index="2" name="14"></spin>
			<spin index="3" name="15"></spin>
			<spin index="4" name="16"></spin>
			<spin index="5" name="17"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="2.22074"></cs>
			<cs index="2" ppm="2.25162"></cs>
			<cs index="3" ppm="4.02723"></cs>
			<cs index="4" ppm="4.05391"></cs>
			<cs index="5" ppm="3.86666"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-14.8639646"></coupling>
			<coupling from_index="1" to_index="3" value="7.8392225"></coupling>
			<coupling from_index="1" to_index="4" value="4.0707574"></coupling>
			<coupling from_index="1" to_index="5" value="6.0944936"></coupling>
			<coupling from_index="2" to_index="3" value="4.1871451"></coupling>
			<coupling from_index="2" to_index="4" value="7.6776199"></coupling>
			<coupling from_index="2" to_index="5" value="5.6112466"></coupling>
			<coupling from_index="3" to_index="4" value="-10.0239258"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>