#########################
# 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 bmse001192
_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 bmse001192 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 bmse001192 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001192 1
2 bmse001192 1
3 bmse001192 1
4 bmse001192 1
5 bmse001192 1
6 bmse001192 1
7 bmse001192 1
8 bmse001192 1
9 bmse001192 1
10 bmse001192 1
11 bmse001192 1
12 bmse001192 1
13 bmse001192 1
14 bmse001192 1
15 bmse001192 1
16 bmse001192 1
17 bmse001192 1
18 bmse001192 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 10.15 'relative height' bmse001192 1
2 10.74 'relative height' bmse001192 1
3 7.98 'relative height' bmse001192 1
4 6.93 'relative height' bmse001192 1
5 6.74 'relative height' bmse001192 1
6 7.77 'relative height' bmse001192 1
7 7.68 'relative height' bmse001192 1
8 10.64 'relative height' bmse001192 1
9 11.17 'relative height' bmse001192 1
10 14.32 'relative height' bmse001192 1
11 12.74 'relative height' bmse001192 1
12 6.46 'relative height' bmse001192 1
13 6.28 'relative height' bmse001192 1
14 8.08 'relative height' bmse001192 1
15 7.97 'relative height' bmse001192 1
16 15.00 'relative height' bmse001192 1
17 12.05 'relative height' bmse001192 1
18 12.99 'relative height' bmse001192 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 7.4868 bmse001192 1
2 1 7.4818 bmse001192 1
3 1 7.2625 bmse001192 1
4 1 7.2341 bmse001192 1
5 1 7.2291 bmse001192 1
6 1 7.2166 bmse001192 1
7 1 7.2116 bmse001192 1
8 1 7.0696 bmse001192 1
9 1 7.0647 bmse001192 1
10 1 6.9516 bmse001192 1
11 1 6.9341 bmse001192 1
12 1 6.8211 bmse001192 1
13 1 6.8162 bmse001192 1
14 1 6.8037 bmse001192 1
15 1 6.7988 bmse001192 1
16 1 6.6681 bmse001192 1
17 1 6.6508 bmse001192 1
18 1 5.7155 bmse001192 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 bmse001192
_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 bmse001192 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 bmse001192 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001192 3
2 bmse001192 3
3 bmse001192 3
4 bmse001192 3
5 bmse001192 3
6 bmse001192 3
7 bmse001192 3
8 bmse001192 3
9 bmse001192 3
10 bmse001192 3
11 bmse001192 3
12 bmse001192 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 1.42 'relative height' bmse001192 3
2 1.64 'relative height' bmse001192 3
3 1.71 'relative height' bmse001192 3
4 2.22 'relative height' bmse001192 3
5 1.61 'relative height' bmse001192 3
6 1.17 'relative height' bmse001192 3
7 3.38 'relative height' bmse001192 3
8 1.23 'relative height' bmse001192 3
9 4.32 'relative height' bmse001192 3
10 4.59 'relative height' bmse001192 3
11 3.31 'relative height' bmse001192 3
12 4.75 'relative height' bmse001192 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 1 150.3710 bmse001192 3
2 1 147.3132 bmse001192 3
3 1 142.1006 bmse001192 3
4 1 130.7103 bmse001192 3
5 1 130.0887 bmse001192 3
6 1 129.8380 bmse001192 3
7 1 128.2601 bmse001192 3
8 1 126.2266 bmse001192 3
9 1 120.7708 bmse001192 3
10 1 120.6191 bmse001192 3
11 1 118.0621 bmse001192 3
12 1 116.9087 bmse001192 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 7 150.3710 1 2 1 1 1 BMET001192 C11 bmse001192 3
10 1 13 120.6191 1 8 1 1 1 BMET001192 C2 bmse001192 3
11 1 9 118.0621 1 4 1 1 1 BMET001192 C4 bmse001192 3
12 1 12 116.9087 1 7 1 1 1 BMET001192 C6 bmse001192 3
2 1 8 147.3132 1 3 1 1 1 BMET001192 C10 bmse001192 3
3 1 6 142.1006 1 1 1 1 1 BMET001192 C12 bmse001192 3
4 1 14 130.7103 1 9 1 1 1 BMET001192 C5 bmse001192 3
5 1 17 130.0887 1 12 1 1 1 BMET001192 C7 bmse001192 3
6 1 16 129.8380 1 11 1 1 1 BMET001192 C8 bmse001192 3
7 1 15 128.2601 1 10 1 1 1 BMET001192 C1 bmse001192 3
8 1 10 126.2266 1 5 1 1 1 BMET001192 C9 bmse001192 3
9 1 11 120.7708 1 6 1 1 1 BMET001192 C3 bmse001192 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 bmse001192
_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 bmse001192 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 bmse001192 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001192 4
2 bmse001192 4
3 bmse001192 4
4 bmse001192 4
5 bmse001192 4
6 bmse001192 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 12.55 'relative height' bmse001192 4
2 13.52 'relative height' bmse001192 4
3 15.00 'relative height' bmse001192 4
4 12.15 'relative height' bmse001192 4
5 11.45 'relative height' bmse001192 4
6 10.08 'relative height' bmse001192 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 1 130.7114 bmse001192 4
2 1 128.2615 bmse001192 4
3 1 120.7747 bmse001192 4
4 1 120.6229 bmse001192 4
5 1 118.0645 bmse001192 4
6 1 116.9083 bmse001192 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 bmse001192
_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' 236.77 ppm bmse001192 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 bmse001192 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001192 5
2 bmse001192 5
3 bmse001192 5
4 bmse001192 5
5 bmse001192 5
6 bmse001192 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 12.33 'relative height' bmse001192 5
2 13.22 'relative height' bmse001192 5
3 15.00 'relative height' bmse001192 5
4 11.91 'relative height' bmse001192 5
5 12.12 'relative height' bmse001192 5
6 10.55 'relative height' bmse001192 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 1 130.7121 bmse001192 5
2 1 128.2622 bmse001192 5
3 1 120.7754 bmse001192 5
4 1 120.6236 bmse001192 5
5 1 118.0652 bmse001192 5
6 1 116.9089 bmse001192 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 bmse001192
_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 bmse001192 6
2 H 1 'Full H' 12.99 ppm bmse001192 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 bmse001192 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001192 6
2 bmse001192 6
3 bmse001192 6
4 bmse001192 6
5 bmse001192 6
6 bmse001192 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 82588.16 'absolute height' bmse001192 6
2 85220.70 'absolute height' bmse001192 6
3 61525.52 'absolute height' bmse001192 6
4 45806.52 'absolute height' bmse001192 6
5 73347.15 'absolute height' bmse001192 6
6 104184.47 'absolute height' bmse001192 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 1 130.6027 bmse001192 6
1 2 7.4853 bmse001192 6
2 1 128.2869 bmse001192 6
2 2 7.2237 bmse001192 6
3 1 120.8288 bmse001192 6
3 2 6.9473 bmse001192 6
4 1 120.6244 bmse001192 6
4 2 6.8102 bmse001192 6
5 1 118.0022 bmse001192 6
5 2 6.6667 bmse001192 6
6 1 116.8783 bmse001192 6
6 2 7.0718 bmse001192 6
stop_
save_