#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_1H_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01
_Spectral_peak_list.Entry_ID bmse001129
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 16.03 ppm bmse001129 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_topspin bmse001129 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001129 1
2 bmse001129 1
3 bmse001129 1
4 bmse001129 1
5 bmse001129 1
6 bmse001129 1
7 bmse001129 1
8 bmse001129 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 3.49 'relative height' bmse001129 1
2 1.71 'relative height' bmse001129 1
3 1.73 'relative height' bmse001129 1
4 3.17 'relative height' bmse001129 1
5 3.44 'relative height' bmse001129 1
6 1.79 'relative height' bmse001129 1
7 1.73 'relative height' bmse001129 1
8 15.00 'relative height' bmse001129 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 10.3362 bmse001129 1
2 1 7.9282 bmse001129 1
3 1 7.9093 bmse001129 1
4 1 7.2263 bmse001129 1
5 1 6.7888 bmse001129 1
6 1 6.2377 bmse001129 1
7 1 6.2188 bmse001129 1
8 1 3.8234 bmse001129 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_13C_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01
_Spectral_peak_list.Entry_ID bmse001129
_Spectral_peak_list.ID 3
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 248.61 ppm bmse001129 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_topspin bmse001129 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001129 3
2 bmse001129 3
3 bmse001129 3
4 bmse001129 3
5 bmse001129 3
6 bmse001129 3
7 bmse001129 3
8 bmse001129 3
9 bmse001129 3
10 bmse001129 3
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 1.62 'relative height' bmse001129 3
2 1.49 'relative height' bmse001129 3
3 1.18 'relative height' bmse001129 3
4 1.87 'relative height' bmse001129 3
5 1.81 'relative height' bmse001129 3
6 2.09 'relative height' bmse001129 3
7 1.69 'relative height' bmse001129 3
8 2.22 'relative height' bmse001129 3
9 2.39 'relative height' bmse001129 3
10 2.48 'relative height' bmse001129 3
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 160.6884 bmse001129 3
2 1 151.1102 bmse001129 3
3 1 149.4879 bmse001129 3
4 1 145.2246 bmse001129 3
5 1 144.5052 bmse001129 3
6 1 111.6957 bmse001129 3
7 1 110.5332 bmse001129 3
8 1 109.5099 bmse001129 3
9 1 102.7532 bmse001129 3
10 1 55.9632 bmse001129 3
stop_
loop_
_Assigned_spectral_transition.Spectral_transition_ID
_Assigned_spectral_transition.Spectral_dim_ID
_Assigned_spectral_transition.Assembly_atom_ID
_Assigned_spectral_transition.Val
_Assigned_spectral_transition.Assigned_chem_shift_list_ID
_Assigned_spectral_transition.Atom_chem_shift_ID
_Assigned_spectral_transition.Entity_assembly_ID
_Assigned_spectral_transition.Entity_ID
_Assigned_spectral_transition.Comp_index_ID
_Assigned_spectral_transition.Comp_ID
_Assigned_spectral_transition.Atom_ID
_Assigned_spectral_transition.Entry_ID
_Assigned_spectral_transition.Spectral_peak_list_ID
1 1 13 160.6884 1 9 1 1 1 BMET001129 C10 bmse001129 3
10 1 14 55.9632 1 10 1 1 1 BMET001129 C1 bmse001129 3
2 1 11 151.1102 1 7 1 1 1 BMET001129 C7 bmse001129 3
3 1 6 149.4879 1 2 1 1 1 BMET001129 C8 bmse001129 3
4 1 8 145.2246 1 4 1 1 1 BMET001129 C9 bmse001129 3
5 1 12 144.5052 1 8 1 1 1 BMET001129 C3 bmse001129 3
6 1 10 111.6957 1 6 1 1 1 BMET001129 C2 bmse001129 3
7 1 5 110.5332 1 1 1 1 1 BMET001129 C6 bmse001129 3
8 1 9 109.5099 1 5 1 1 1 BMET001129 C5 bmse001129 3
9 1 7 102.7532 1 3 1 1 1 BMET001129 C4 bmse001129 3
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Entry_ID bmse001129
_Spectral_peak_list.ID 4
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001129 4
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_topspin bmse001129 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001129 4
2 bmse001129 4
3 bmse001129 4
4 bmse001129 4
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 10.37 'relative height' bmse001129 4
2 11.58 'relative height' bmse001129 4
3 11.09 'relative height' bmse001129 4
4 15.00 'relative height' bmse001129 4
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 144.2511 bmse001129 4
2 1 111.4455 bmse001129 4
3 1 109.2593 bmse001129 4
4 1 102.4992 bmse001129 4
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Entry_ID bmse001129
_Spectral_peak_list.ID 5
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 160.40 ppm bmse001129 5
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_topspin bmse001129 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001129 5
2 bmse001129 5
3 bmse001129 5
4 bmse001129 5
5 bmse001129 5
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 8.81 'relative height' bmse001129 5
2 9.24 'relative height' bmse001129 5
3 9.87 'relative height' bmse001129 5
4 11.53 'relative height' bmse001129 5
5 15.00 'relative height' bmse001129 5
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 144.2614 bmse001129 5
2 1 111.4552 bmse001129 5
3 1 109.2670 bmse001129 5
4 1 102.5104 bmse001129 5
5 1 55.7207 bmse001129 5
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_2D_1H_13C_HSQC_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01
_Spectral_peak_list.Entry_ID bmse001129
_Spectral_peak_list.ID 6
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 6
_Spectral_peak_list.Experiment_name '2D 1H-13C HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details 'F1: 13C, F2: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 165.64 ppm bmse001129 6
2 H 1 'Full H' 12.99 ppm bmse001129 6
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_topspin bmse001129 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001129 6
2 bmse001129 6
3 bmse001129 6
4 bmse001129 6
5 bmse001129 6
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 107271.44 'absolute height' bmse001129 6
2 191152.23 'absolute height' bmse001129 6
3 234526.36 'absolute height' bmse001129 6
4 301735.18 'absolute height' bmse001129 6
5 748276.26 'absolute height' bmse001129 6
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 144.0798 bmse001129 6
1 2 7.9128 bmse001129 6
2 1 111.3916 bmse001129 6
2 2 6.2307 bmse001129 6
3 1 109.1792 bmse001129 6
3 2 7.2215 bmse001129 6
4 1 102.4456 bmse001129 6
4 2 6.7828 bmse001129 6
5 1 55.7205 bmse001129 6
5 2 3.8181 bmse001129 6
stop_
save_