<spin_simulation>
	<version>2</version>
	<name>N-acetyl-L-glutamine</name>
	<ID>bmse000145</ID>
	<SRC name="BMRB" ID="bmse000145"></SRC>
	<InChI>InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="2490-97-3"></db_link>
		<db_link DBname="CAS Registry" Accession_code="30703-24-3"></db_link>
		<db_link DBname="CAS Registry" Accession_code="7577-60-8"></db_link>
	</comp_db_link>
	<mol_file_path>./bmse000145.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>./bmse000145_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01252</roi_rmsd>
	<notes>
		<status>done</status>
		<note></note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>0.791</lw>
		<peak_shape_coefficients>
			<lorentzian>1.000</lorentzian>
			<gaussian>0.000</gaussian>
		</peak_shape_coefficients>
		<water_region>
			<min_ppm>4.5</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="14"></spin>
			<spin index="2" name="15"></spin>
			<spin index="3" name="16"></spin>
			<spin index="4" name="21"></spin>
			<spin index="5" name="17"></spin>
			<spin index="6" name="18"></spin>
			<spin index="7" name="19"></spin>
			<spin index="8" name="20"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="2.02200"></cs>
			<cs index="2" ppm="2.02200"></cs>
			<cs index="3" ppm="2.02200"></cs>
			<cs index="4" ppm="4.14944"></cs>
			<cs index="5" ppm="1.91239"></cs>
			<cs index="6" ppm="2.10861"></cs>
			<cs index="7" ppm="2.31985"></cs>
			<cs index="8" ppm="2.31287"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-14.8999990"></coupling>
			<coupling from_index="1" to_index="3" value="-14.8999990"></coupling>
			<coupling from_index="2" to_index="3" value="-14.8999990"></coupling>
			<coupling from_index="4" to_index="5" value="8.9893232"></coupling>
			<coupling from_index="4" to_index="6" value="4.6015148"></coupling>
			<coupling from_index="5" to_index="6" value="-14.4674857"></coupling>
			<coupling from_index="5" to_index="7" value="10.6689560"></coupling>
			<coupling from_index="5" to_index="8" value="4.0657770"></coupling>
			<coupling from_index="6" to_index="7" value="7.5821850"></coupling>
			<coupling from_index="6" to_index="8" value="9.2154290"></coupling>
			<coupling from_index="7" to_index="8" value="-14.9167810"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>