#########################
# 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 bmse001182
_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 bmse001182 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 bmse001182 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001182 1
2 bmse001182 1
3 bmse001182 1
4 bmse001182 1
5 bmse001182 1
6 bmse001182 1
7 bmse001182 1
8 bmse001182 1
9 bmse001182 1
10 bmse001182 1
11 bmse001182 1
12 bmse001182 1
13 bmse001182 1
14 bmse001182 1
15 bmse001182 1
16 bmse001182 1
17 bmse001182 1
18 bmse001182 1
19 bmse001182 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 0.19 'relative height' bmse001182 1
2 0.55 'relative height' bmse001182 1
3 0.58 'relative height' bmse001182 1
4 0.57 'relative height' bmse001182 1
5 0.71 'relative height' bmse001182 1
6 0.27 'relative height' bmse001182 1
7 0.29 'relative height' bmse001182 1
8 0.59 'relative height' bmse001182 1
9 0.37 'relative height' bmse001182 1
10 0.34 'relative height' bmse001182 1
11 0.43 'relative height' bmse001182 1
12 0.46 'relative height' bmse001182 1
13 0.66 'relative height' bmse001182 1
14 0.28 'relative height' bmse001182 1
15 0.27 'relative height' bmse001182 1
16 0.79 'relative height' bmse001182 1
17 0.75 'relative height' bmse001182 1
18 3.79 'relative height' bmse001182 1
19 15.00 'relative height' bmse001182 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 8.5012 bmse001182 1
2 1 7.7060 bmse001182 1
3 1 7.6902 bmse001182 1
4 1 7.3318 bmse001182 1
5 1 7.3156 bmse001182 1
6 1 7.1951 bmse001182 1
7 1 7.1931 bmse001182 1
8 1 7.1791 bmse001182 1
9 1 7.1650 bmse001182 1
10 1 7.1629 bmse001182 1
11 1 7.1333 bmse001182 1
12 1 7.1315 bmse001182 1
13 1 7.1175 bmse001182 1
14 1 7.1035 bmse001182 1
15 1 7.1018 bmse001182 1
16 1 7.0799 bmse001182 1
17 1 7.0754 bmse001182 1
18 1 3.6440 bmse001182 1
19 1 2.2941 bmse001182 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 bmse001182
_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 bmse001182 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 bmse001182 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001182 3
2 bmse001182 3
3 bmse001182 3
4 bmse001182 3
5 bmse001182 3
6 bmse001182 3
7 bmse001182 3
8 bmse001182 3
9 bmse001182 3
10 bmse001182 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 1.79 'relative height' bmse001182 3
2 1.95 'relative height' bmse001182 3
3 3.19 'relative height' bmse001182 3
4 6.60 'relative height' bmse001182 3
5 2.76 'relative height' bmse001182 3
6 4.85 'relative height' bmse001182 3
7 3.46 'relative height' bmse001182 3
8 6.04 'relative height' bmse001182 3
9 6.36 'relative height' bmse001182 3
10 12.18 'relative height' bmse001182 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 1 136.1439 bmse001182 3
2 1 127.8423 bmse001182 3
3 1 123.7277 bmse001182 3
4 1 121.8480 bmse001182 3
5 1 119.4535 bmse001182 3
6 1 119.1694 bmse001182 3
7 1 113.0464 bmse001182 3
8 1 111.0580 bmse001182 3
9 1 54.4151 bmse001182 3
10 1 45.2867 bmse001182 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 6 136.1439 1 4 1 1 1 BMET001182 C11 bmse001182 3
10 1 10 45.2867 1 8 1 1 1 BMET001182 C1 bmse001182 3
2 1 4 127.8423 1 2 1 1 1 BMET001182 C10 bmse001182 3
3 1 7 123.7277 1 5 1 1 1 BMET001182 C7 bmse001182 3
4 1 12 121.8480 1 10 1 1 1 BMET001182 C3 bmse001182 3
5 1 13 119.4535 1 11 1 1 1 BMET001182 C4 bmse001182 3
6 1 9 119.1694 1 7 1 1 1 BMET001182 C6 bmse001182 3
7 1 3 113.0464 1 1 1 1 1 BMET001182 C9 bmse001182 3
8 1 8 111.0580 1 6 1 1 1 BMET001182 C5 bmse001182 3
9 1 5 54.4151 1 3 1 1 1 BMET001182 C8 bmse001182 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 bmse001182
_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 bmse001182 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 bmse001182 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001182 4
2 bmse001182 4
3 bmse001182 4
4 bmse001182 4
5 bmse001182 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 8.76 'relative height' bmse001182 4
2 12.10 'relative height' bmse001182 4
3 11.10 'relative height' bmse001182 4
4 15.00 'relative height' bmse001182 4
5 12.82 'relative height' bmse001182 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 1 123.6909 bmse001182 4
2 1 121.8121 bmse001182 4
3 1 119.4202 bmse001182 4
4 1 119.1311 bmse001182 4
5 1 111.0227 bmse001182 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 bmse001182
_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 bmse001182 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 bmse001182 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001182 5
2 bmse001182 5
3 bmse001182 5
4 bmse001182 5
5 bmse001182 5
6 bmse001182 5
7 bmse001182 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 3.68 'relative height' bmse001182 5
2 5.36 'relative height' bmse001182 5
3 4.41 'relative height' bmse001182 5
4 6.30 'relative height' bmse001182 5
5 5.45 'relative height' bmse001182 5
6 -4.66 'relative height' bmse001182 5
7 15.00 'relative height' bmse001182 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 1 123.7435 bmse001182 5
2 1 121.8648 bmse001182 5
3 1 119.4728 bmse001182 5
4 1 119.1839 bmse001182 5
5 1 111.0756 bmse001182 5
6 1 54.4283 bmse001182 5
7 1 45.3003 bmse001182 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 bmse001182
_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 bmse001182 6
2 H 1 'Full H' 12.99 ppm bmse001182 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 bmse001182 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001182 6
2 bmse001182 6
3 bmse001182 6
4 bmse001182 6
5 bmse001182 6
6 bmse001182 6
7 bmse001182 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 138793.27 'absolute height' bmse001182 6
2 100903.69 'absolute height' bmse001182 6
3 129292.92 'absolute height' bmse001182 6
4 142857.30 'absolute height' bmse001182 6
5 161780.50 'absolute height' bmse001182 6
6 1500466.20 'absolute height' bmse001182 6
7 556300.70 'absolute height' bmse001182 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 1 123.7378 bmse001182 6
1 2 7.0900 bmse001182 6
2 1 121.6237 bmse001182 6
2 2 7.1875 bmse001182 6
3 1 119.5097 bmse001182 6
3 2 7.1290 bmse001182 6
4 1 119.0599 bmse001182 6
4 2 7.7009 bmse001182 6
5 1 111.1436 bmse001182 6
5 2 7.3370 bmse001182 6
6 1 45.3860 bmse001182 6
6 2 2.3125 bmse001182 6
7 1 54.4444 bmse001182 6
7 2 3.6606 bmse001182 6
stop_
save_