#########################
# 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 bmse001197
_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 bmse001197 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 bmse001197 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001197 1
2 bmse001197 1
3 bmse001197 1
4 bmse001197 1
5 bmse001197 1
6 bmse001197 1
7 bmse001197 1
8 bmse001197 1
9 bmse001197 1
10 bmse001197 1
11 bmse001197 1
12 bmse001197 1
13 bmse001197 1
14 bmse001197 1
15 bmse001197 1
16 bmse001197 1
17 bmse001197 1
18 bmse001197 1
19 bmse001197 1
20 bmse001197 1
21 bmse001197 1
22 bmse001197 1
23 bmse001197 1
24 bmse001197 1
25 bmse001197 1
26 bmse001197 1
27 bmse001197 1
28 bmse001197 1
29 bmse001197 1
30 bmse001197 1
31 bmse001197 1
32 bmse001197 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 0.34 'relative height' bmse001197 1
2 0.35 'relative height' bmse001197 1
3 0.41 'relative height' bmse001197 1
4 0.68 'relative height' bmse001197 1
5 0.68 'relative height' bmse001197 1
6 0.40 'relative height' bmse001197 1
7 0.24 'relative height' bmse001197 1
8 0.35 'relative height' bmse001197 1
9 0.34 'relative height' bmse001197 1
10 4.44 'relative height' bmse001197 1
11 0.15 'relative height' bmse001197 1
12 0.19 'relative height' bmse001197 1
13 0.20 'relative height' bmse001197 1
14 0.22 'relative height' bmse001197 1
15 0.27 'relative height' bmse001197 1
16 0.32 'relative height' bmse001197 1
17 0.40 'relative height' bmse001197 1
18 15.00 'relative height' bmse001197 1
19 1.66 'relative height' bmse001197 1
20 1.57 'relative height' bmse001197 1
21 0.89 'relative height' bmse001197 1
22 0.98 'relative height' bmse001197 1
23 2.05 'relative height' bmse001197 1
24 1.04 'relative height' bmse001197 1
25 0.65 'relative height' bmse001197 1
26 1.54 'relative height' bmse001197 1
27 1.03 'relative height' bmse001197 1
28 1.21 'relative height' bmse001197 1
29 0.61 'relative height' bmse001197 1
30 9.22 'relative height' bmse001197 1
31 4.84 'relative height' bmse001197 1
32 4.83 'relative height' bmse001197 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 5.2650 bmse001197 1
2 1 5.2625 bmse001197 1
3 1 5.2535 bmse001197 1
4 1 5.2511 bmse001197 1
5 1 5.2486 bmse001197 1
6 1 5.2462 bmse001197 1
7 1 5.2396 bmse001197 1
8 1 5.2373 bmse001197 1
9 1 5.2348 bmse001197 1
10 1 5.1975 bmse001197 1
11 1 3.7739 bmse001197 1
12 1 3.7710 bmse001197 1
13 1 3.7699 bmse001197 1
14 1 3.7689 bmse001197 1
15 1 3.7670 bmse001197 1
16 1 3.7651 bmse001197 1
17 1 3.7631 bmse001197 1
18 1 3.7564 bmse001197 1
19 1 3.3931 bmse001197 1
20 1 3.3794 bmse001197 1
21 1 2.4541 bmse001197 1
22 1 2.4527 bmse001197 1
23 1 2.4391 bmse001197 1
24 1 2.4347 bmse001197 1
25 1 2.4323 bmse001197 1
26 1 2.4222 bmse001197 1
27 1 2.3209 bmse001197 1
28 1 2.3049 bmse001197 1
29 1 2.2900 bmse001197 1
30 1 2.1468 bmse001197 1
31 1 1.8049 bmse001197 1
32 1 1.8037 bmse001197 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 bmse001197
_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 bmse001197 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 bmse001197 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001197 3
2 bmse001197 3
3 bmse001197 3
4 bmse001197 3
5 bmse001197 3
6 bmse001197 3
7 bmse001197 3
8 bmse001197 3
9 bmse001197 3
10 bmse001197 3
11 bmse001197 3
12 bmse001197 3
13 bmse001197 3
14 bmse001197 3
15 bmse001197 3
16 bmse001197 3
17 bmse001197 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 0.93 'relative height' bmse001197 3
2 1.03 'relative height' bmse001197 3
3 1.36 'relative height' bmse001197 3
4 1.27 'relative height' bmse001197 3
5 1.28 'relative height' bmse001197 3
6 1.28 'relative height' bmse001197 3
7 2.07 'relative height' bmse001197 3
8 0.87 'relative height' bmse001197 3
9 1.24 'relative height' bmse001197 3
10 0.48 'relative height' bmse001197 3
11 1.70 'relative height' bmse001197 3
12 1.36 'relative height' bmse001197 3
13 2.46 'relative height' bmse001197 3
14 2.21 'relative height' bmse001197 3
15 1.33 'relative height' bmse001197 3
16 1.63 'relative height' bmse001197 3
17 2.70 'relative height' bmse001197 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 1 179.0958 bmse001197 3
2 1 172.9515 bmse001197 3
3 1 163.6413 bmse001197 3
4 1 153.6409 bmse001197 3
5 1 144.0345 bmse001197 3
6 1 133.8743 bmse001197 3
7 1 122.9329 bmse001197 3
8 1 122.0674 bmse001197 3
9 1 116.7258 bmse001197 3
10 1 106.3672 bmse001197 3
11 1 70.0686 bmse001197 3
12 1 61.0176 bmse001197 3
13 1 34.2158 bmse001197 3
14 1 32.6603 bmse001197 3
15 1 22.5882 bmse001197 3
16 1 16.1496 bmse001197 3
17 1 11.5812 bmse001197 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 23 179.0958 1 17 1 1 1 BMET001197 C13 bmse001197 3
10 1 9 106.3672 1 3 1 1 1 BMET001197 C14 bmse001197 3
11 1 14 70.0686 1 8 1 1 1 BMET001197 C8 bmse001197 3
12 1 22 61.0176 1 16 1 1 1 BMET001197 C3 bmse001197 3
13 1 20 34.2158 1 14 1 1 1 BMET001197 C7 bmse001197 3
14 1 19 32.6603 1 13 1 1 1 BMET001197 C5 bmse001197 3
15 1 13 22.5882 1 7 1 1 1 BMET001197 C6 bmse001197 3
16 1 21 16.1496 1 15 1 1 1 BMET001197 C1 bmse001197 3
17 1 17 11.5812 1 11 1 1 1 BMET001197 C2 bmse001197 3
2 1 15 172.9515 1 9 1 1 1 BMET001197 C17 bmse001197 3
3 1 11 163.6413 1 5 1 1 1 BMET001197 C16 bmse001197 3
4 1 12 153.6409 1 6 1 1 1 BMET001197 C15 bmse001197 3
5 1 10 144.0345 1 4 1 1 1 BMET001197 C10 bmse001197 3
6 1 18 133.8743 1 12 1 1 1 BMET001197 C9 bmse001197 3
7 1 16 122.9329 1 10 1 1 1 BMET001197 C4 bmse001197 3
8 1 8 122.0674 1 2 1 1 1 BMET001197 C11 bmse001197 3
9 1 7 116.7258 1 1 1 1 1 BMET001197 C12 bmse001197 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 bmse001197
_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 bmse001197 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 bmse001197 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001197 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 15.00 'relative height' bmse001197 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 1 122.9278 bmse001197 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 bmse001197
_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 bmse001197 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 bmse001197 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001197 5
2 bmse001197 5
3 bmse001197 5
4 bmse001197 5
5 bmse001197 5
6 bmse001197 5
7 bmse001197 5
8 bmse001197 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 13.92 'relative height' bmse001197 5
2 -12.63 'relative height' bmse001197 5
3 15.00 'relative height' bmse001197 5
4 -13.53 'relative height' bmse001197 5
5 -14.69 'relative height' bmse001197 5
6 -14.46 'relative height' bmse001197 5
7 9.95 'relative height' bmse001197 5
8 14.80 'relative height' bmse001197 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 1 122.9273 bmse001197 5
2 1 70.0646 bmse001197 5
3 1 61.0110 bmse001197 5
4 1 34.2080 bmse001197 5
5 1 32.6542 bmse001197 5
6 1 22.5807 bmse001197 5
7 1 16.1486 bmse001197 5
8 1 11.5744 bmse001197 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 bmse001197
_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 bmse001197 6
2 H 1 'Full H' 12.99 ppm bmse001197 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 bmse001197 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001197 6
2 bmse001197 6
3 bmse001197 6
4 bmse001197 6
5 bmse001197 6
6 bmse001197 6
7 bmse001197 6
8 bmse001197 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 77093.78 'absolute height' bmse001197 6
2 287190.55 'absolute height' bmse001197 6
3 288215.90 'absolute height' bmse001197 6
4 129131.47 'absolute height' bmse001197 6
5 136408.68 'absolute height' bmse001197 6
6 161913.00 'absolute height' bmse001197 6
7 183139.12 'absolute height' bmse001197 6
8 163479.46 'absolute height' bmse001197 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 1 122.8988 bmse001197 6
1 2 5.2550 bmse001197 6
2 1 70.0033 bmse001197 6
2 2 5.1932 bmse001197 6
3 1 61.0411 bmse001197 6
3 2 3.7536 bmse001197 6
4 1 34.1451 bmse001197 6
4 2 2.3064 bmse001197 6
5 1 32.6784 bmse001197 6
5 2 2.4359 bmse001197 6
6 1 22.7047 bmse001197 6
6 2 3.3827 bmse001197 6
7 1 16.1925 bmse001197 6
7 2 1.8087 bmse001197 6
8 1 11.6164 bmse001197 6
8 2 2.1486 bmse001197 6
stop_
save_