<spin_simulation>
	<version>2</version>
	<name>D-Citrulline</name>
	<ID>bmse000209</ID>
	<SRC name="BMRB" ID="bmse000209"></SRC>
	<InChI>InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="13594-51-9"></db_link>
	</comp_db_link>
	<mol_file_path>./bmse000209.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>./bmse000209_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.02761</roi_rmsd>
	<notes>
		<status>Approximately done</status>
		<note></note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1</lw>
		<peak_shape_coefficients>
			<lorentzian>0.8</lorentzian>
			<gaussian>0.2</gaussian>
		</peak_shape_coefficients>
		<water_region>
			<min_ppm>4.6</min_ppm>
			<max_ppm>5</max_ppm>
			<remove_flag>1</remove_flag>
		</water_region>
		<DSS_region>
			<min_ppm>-0.1</min_ppm>
			<max_ppm>0.1</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="19"></spin>
			<spin index="6" name="17"></spin>
			<spin index="7" name="18"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="1.88697"></cs>
			<cs index="2" ppm="1.84663"></cs>
			<cs index="3" ppm="1.52701"></cs>
			<cs index="4" ppm="1.59360"></cs>
			<cs index="5" ppm="3.74306"></cs>
			<cs index="6" ppm="3.12590"></cs>
			<cs index="7" ppm="3.13876"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-16.5068506"></coupling>
			<coupling from_index="1" to_index="3" value="2.3844354"></coupling>
			<coupling from_index="1" to_index="4" value="9.3353347"></coupling>
			<coupling from_index="1" to_index="6" value="5.7594189"></coupling>
			<coupling from_index="1" to_index="7" value="7.2358662"></coupling>
			<coupling from_index="2" to_index="3" value="9.3353347"></coupling>
			<coupling from_index="2" to_index="4" value="2.3844354"></coupling>
			<coupling from_index="2" to_index="6" value="7.2112007"></coupling>
			<coupling from_index="2" to_index="7" value="6.4027667"></coupling>
			<coupling from_index="3" to_index="4" value="-11.9079468"></coupling>
			<coupling from_index="3" to_index="5" value="6.0818808"></coupling>
			<coupling from_index="4" to_index="5" value="6.0039654"></coupling>
			<coupling from_index="6" to_index="7" value="-13.9456421"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>
