<spin_simulation>
	<version>2</version>
	<name>3-Methyl-2-oxopentanoic acid</name>
	<ID>bmse000574</ID>
	<SRC name="BMRB" ID="bmse000574"></SRC>
	<InChI>InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="66872-74-0"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse000574.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>65536</num_simulation_points>
	<num_simulation_points_applied_flag>1</num_simulation_points_applied_flag>
	<path_2D_image>./bmse000574_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.00772</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>Can't think of other ways to lower the RMSD, but the peaks are all aligned. Later optimized coupling between 16 and 17, went well. Oscar Li</note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>0.876</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>-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="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 index="9" name="18"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="0.88234"></cs>
			<cs index="2" ppm="0.88234"></cs>
			<cs index="3" ppm="0.88234"></cs>
			<cs index="4" ppm="1.08726"></cs>
			<cs index="5" ppm="1.08726"></cs>
			<cs index="6" ppm="1.08726"></cs>
			<cs index="7" ppm="1.68892"></cs>
			<cs index="8" ppm="1.44991"></cs>
			<cs index="9" ppm="2.92390"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-12.4000000"></coupling>
			<coupling from_index="1" to_index="7" value="7.3191469"></coupling>
			<coupling from_index="1" to_index="8" value="7.6108380"></coupling>
			<coupling from_index="2" to_index="7" value="7.3191469"></coupling>
			<coupling from_index="2" to_index="8" value="7.6108380"></coupling>
			<coupling from_index="3" to_index="7" value="7.3191469"></coupling>
			<coupling from_index="3" to_index="8" value="7.6108380"></coupling>
			<coupling from_index="4" to_index="9" value="7.0854443"></coupling>
			<coupling from_index="5" to_index="6" value="-12.4000000"></coupling>
			<coupling from_index="5" to_index="9" value="7.0854443"></coupling>
			<coupling from_index="6" to_index="9" value="7.0854443"></coupling>
			<coupling from_index="7" to_index="8" value="-14.1050186"></coupling>
			<coupling from_index="7" to_index="9" value="5.9562120"></coupling>
			<coupling from_index="8" to_index="9" value="6.2554417"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>