<spin_simulation>
	<version>2</version>
	<name>Gamma-Aminobutyric-acid</name>
	<ID>bmse000340</ID>
	<SRC name="BMRB" ID="bmse000340"></SRC>
	<InChI>InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="28805-76-7"></db_link>
		<db_link DBname="CAS Registry" Accession_code="56-12-2"></db_link>
	</comp_db_link>
	<mol_file_path>./bmse000340.mol</mol_file_path>
	<experimental_spectrum>
		<type>Bruker</type>
		<root_folder>./1H/</root_folder>
	</experimental_spectrum>
	<field_strength>499.84</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>./bmse000340_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.00536</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>10-13 assigned using qm</note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>0.644</lw>
		<peak_shape_coefficients>
			<lorentzian>42791294876429.461</lorentzian>
			<gaussian>-1579958740247.656</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>-.1</min_ppm>
			<max_ppm>.1</max_ppm>
			<remove_flag>1</remove_flag>
		</DSS_region>
		<additional_coupling_constants>
		</additional_coupling_constants>
		<spin_names>
			<spin index="1" name="8"></spin>
			<spin index="2" name="9"></spin>
			<spin index="3" name="10"></spin>
			<spin index="4" name="11"></spin>
			<spin index="5" name="12"></spin>
			<spin index="6" name="13"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="1.89309"></cs>
			<cs index="2" ppm="1.89321"></cs>
			<cs index="3" ppm="2.28600"></cs>
			<cs index="4" ppm="2.28619"></cs>
			<cs index="5" ppm="3.00025"></cs>
			<cs index="6" ppm="2.99575"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-13.0249970"></coupling>
			<coupling from_index="1" to_index="3" value="6.8505257"></coupling>
			<coupling from_index="1" to_index="4" value="8.6367952"></coupling>
			<coupling from_index="1" to_index="5" value="10.0221647"></coupling>
			<coupling from_index="1" to_index="6" value="8.5135196"></coupling>
			<coupling from_index="2" to_index="3" value="5.9872556"></coupling>
			<coupling from_index="2" to_index="4" value="7.9905701"></coupling>
			<coupling from_index="2" to_index="5" value="4.2271515"></coupling>
			<coupling from_index="2" to_index="6" value="7.7500485"></coupling>
			<coupling from_index="3" to_index="4" value="-11.5239100"></coupling>
			<coupling from_index="3" to_index="5" value="0.0320370"></coupling>
			<coupling from_index="4" to_index="5" value="0.0627700"></coupling>
			<coupling from_index="4" to_index="6" value="0.0242310"></coupling>
			<coupling from_index="5" to_index="6" value="-13.0295160"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>