<spin_simulation>
	<version>2</version>
	<name>L-methionine</name>
	<ID>bmse000044</ID>
	<SRC name="BMRB" ID="bmse000044"></SRC>
	<InChI>InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="24425-78-3"></db_link>
		<db_link DBname="CAS Registry" Accession_code="63-68-3"></db_link>
		<db_link DBname="CAS Registry" Accession_code="7005-18-7"></db_link>
	</comp_db_link>
	<mol_file_path>./bmse000044.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>./bmse000044_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.00553</roi_rmsd>
	<notes>
		<status>done</status>
		<note></note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1.177</lw>
		<peak_shape_coefficients>
			<lorentzian>0.854</lorentzian>
			<gaussian>0.146</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="10"></spin>
			<spin index="2" name="11"></spin>
			<spin index="3" name="12"></spin>
			<spin index="4" name="13"></spin>
			<spin index="5" name="14"></spin>
			<spin index="6" name="15"></spin>
			<spin index="7" name="16"></spin>
			<spin index="8" name="17"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="2.12120"></cs>
			<cs index="2" ppm="2.12120"></cs>
			<cs index="3" ppm="2.12120"></cs>
			<cs index="4" ppm="2.11497"></cs>
			<cs index="5" ppm="2.18772"></cs>
			<cs index="6" ppm="2.62901"></cs>
			<cs index="7" ppm="2.62901"></cs>
			<cs index="8" ppm="3.84954"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-12.5000000"></coupling>
			<coupling from_index="1" to_index="3" value="-12.5000000"></coupling>
			<coupling from_index="2" to_index="3" value="-12.5000000"></coupling>
			<coupling from_index="4" to_index="5" value="-14.5691630"></coupling>
			<coupling from_index="4" to_index="6" value="8.0255685"></coupling>
			<coupling from_index="4" to_index="7" value="6.4744228"></coupling>
			<coupling from_index="4" to_index="8" value="7.2422137"></coupling>
			<coupling from_index="5" to_index="6" value="7.5159016"></coupling>
			<coupling from_index="5" to_index="7" value="7.9827922"></coupling>
			<coupling from_index="5" to_index="8" value="5.3464559"></coupling>
			<coupling from_index="6" to_index="7" value="-12.4000000"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>