#########################
# 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 bmse001189
_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 bmse001189 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 bmse001189 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001189 1
2 bmse001189 1
3 bmse001189 1
4 bmse001189 1
5 bmse001189 1
6 bmse001189 1
7 bmse001189 1
8 bmse001189 1
9 bmse001189 1
10 bmse001189 1
11 bmse001189 1
12 bmse001189 1
13 bmse001189 1
14 bmse001189 1
15 bmse001189 1
16 bmse001189 1
17 bmse001189 1
18 bmse001189 1
19 bmse001189 1
20 bmse001189 1
21 bmse001189 1
22 bmse001189 1
23 bmse001189 1
24 bmse001189 1
25 bmse001189 1
26 bmse001189 1
27 bmse001189 1
28 bmse001189 1
29 bmse001189 1
30 bmse001189 1
31 bmse001189 1
32 bmse001189 1
33 bmse001189 1
34 bmse001189 1
35 bmse001189 1
36 bmse001189 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 15.00 'relative height' bmse001189 1
2 3.82 'relative height' bmse001189 1
3 4.96 'relative height' bmse001189 1
4 4.10 'relative height' bmse001189 1
5 7.65 'relative height' bmse001189 1
6 10.97 'relative height' bmse001189 1
7 6.06 'relative height' bmse001189 1
8 11.01 'relative height' bmse001189 1
9 8.97 'relative height' bmse001189 1
10 0.99 'relative height' bmse001189 1
11 2.01 'relative height' bmse001189 1
12 1.13 'relative height' bmse001189 1
13 1.14 'relative height' bmse001189 1
14 3.07 'relative height' bmse001189 1
15 3.08 'relative height' bmse001189 1
16 1.15 'relative height' bmse001189 1
17 1.15 'relative height' bmse001189 1
18 2.14 'relative height' bmse001189 1
19 1.04 'relative height' bmse001189 1
20 1.69 'relative height' bmse001189 1
21 3.62 'relative height' bmse001189 1
22 3.52 'relative height' bmse001189 1
23 1.51 'relative height' bmse001189 1
24 1.58 'relative height' bmse001189 1
25 3.32 'relative height' bmse001189 1
26 3.26 'relative height' bmse001189 1
27 1.40 'relative height' bmse001189 1
28 3.44 'relative height' bmse001189 1
29 3.00 'relative height' bmse001189 1
30 2.87 'relative height' bmse001189 1
31 3.20 'relative height' bmse001189 1
32 2.78 'relative height' bmse001189 1
33 2.65 'relative height' bmse001189 1
34 1.88 'relative height' bmse001189 1
35 10.19 'relative height' bmse001189 1
36 9.77 'relative height' bmse001189 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 9.0207 bmse001189 1
2 1 6.9504 bmse001189 1
3 1 6.9459 bmse001189 1
4 1 6.9341 bmse001189 1
5 1 6.9297 bmse001189 1
6 1 6.9235 bmse001189 1
7 1 6.9193 bmse001189 1
8 1 6.8109 bmse001189 1
9 1 6.7948 bmse001189 1
10 1 5.9692 bmse001189 1
11 1 5.9556 bmse001189 1
12 1 5.9492 bmse001189 1
13 1 5.9420 bmse001189 1
14 1 5.9355 bmse001189 1
15 1 5.9217 bmse001189 1
16 1 5.9152 bmse001189 1
17 1 5.9080 bmse001189 1
18 1 5.9016 bmse001189 1
19 1 5.8880 bmse001189 1
20 1 5.0869 bmse001189 1
21 1 5.0838 bmse001189 1
22 1 5.0801 bmse001189 1
23 1 5.0770 bmse001189 1
24 1 5.0528 bmse001189 1
25 1 5.0498 bmse001189 1
26 1 5.0461 bmse001189 1
27 1 5.0429 bmse001189 1
28 1 5.0135 bmse001189 1
29 1 5.0116 bmse001189 1
30 1 5.0095 bmse001189 1
31 1 4.9936 bmse001189 1
32 1 4.9916 bmse001189 1
33 1 4.9896 bmse001189 1
34 1 3.3556 bmse001189 1
35 1 3.2782 bmse001189 1
36 1 3.2647 bmse001189 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 bmse001189
_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 bmse001189 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 bmse001189 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001189 3
2 bmse001189 3
3 bmse001189 3
4 bmse001189 3
5 bmse001189 3
6 bmse001189 3
7 bmse001189 3
8 bmse001189 3
9 bmse001189 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 1.82 'relative height' bmse001189 3
2 2.39 'relative height' bmse001189 3
3 1.91 'relative height' bmse001189 3
4 1.57 'relative height' bmse001189 3
5 1.75 'relative height' bmse001189 3
6 1.59 'relative height' bmse001189 3
7 2.06 'relative height' bmse001189 3
8 2.72 'relative height' bmse001189 3
9 2.44 'relative height' bmse001189 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 1 152.5091 bmse001189 3
2 1 138.1896 bmse001189 3
3 1 131.2154 bmse001189 3
4 1 129.5414 bmse001189 3
5 1 127.8068 bmse001189 3
6 1 125.7311 bmse001189 3
7 1 115.5241 bmse001189 3
8 1 115.1529 bmse001189 3
9 1 38.6358 bmse001189 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 9 152.5091 1 7 1 1 1 BMET001189 C18 bmse001189 3
2 1 17 138.1896 1 15 1 1 1 BMET001189 C3 bmse001189 3
3 1 13 131.2154 1 11 1 1 1 BMET001189 C7 bmse001189 3
4 1 5 129.5414 1 3 1 1 1 BMET001189 C14 bmse001189 3
5 1 15 127.8068 1 13 1 1 1 BMET001189 C9 bmse001189 3
6 1 3 125.7311 1 1 1 1 1 BMET001189 C16 bmse001189 3
7 1 7 115.5241 1 5 1 1 1 BMET001189 C12 bmse001189 3
8 1 19 115.1529 1 17 1 1 1 BMET001189 C1 bmse001189 3
9 1 11 38.6358 1 9 1 1 1 BMET001189 C5 bmse001189 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 bmse001189
_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 bmse001189 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 bmse001189 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001189 4
2 bmse001189 4
3 bmse001189 4
4 bmse001189 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 12.07 'relative height' bmse001189 4
2 15.00 'relative height' bmse001189 4
3 13.45 'relative height' bmse001189 4
4 14.13 'relative height' bmse001189 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 1 138.1891 bmse001189 4
2 1 131.2152 bmse001189 4
3 1 127.8059 bmse001189 4
4 1 115.5231 bmse001189 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 bmse001189
_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 bmse001189 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 bmse001189 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001189 5
2 bmse001189 5
3 bmse001189 5
4 bmse001189 5
5 bmse001189 5
6 bmse001189 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 8.99 'relative height' bmse001189 5
2 11.00 'relative height' bmse001189 5
3 9.84 'relative height' bmse001189 5
4 10.45 'relative height' bmse001189 5
5 -15.00 'relative height' bmse001189 5
6 -14.43 'relative height' bmse001189 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 1 138.1881 bmse001189 5
2 1 131.2144 bmse001189 5
3 1 127.8052 bmse001189 5
4 1 115.5228 bmse001189 5
5 1 115.1513 bmse001189 5
6 1 38.6368 bmse001189 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 bmse001189
_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 bmse001189 6
2 H 1 'Full H' 12.99 ppm bmse001189 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 bmse001189 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001189 6
2 bmse001189 6
3 bmse001189 6
4 bmse001189 6
5 bmse001189 6
6 bmse001189 6
7 bmse001189 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 48695.01 'absolute height' bmse001189 6
2 315762.43 'absolute height' bmse001189 6
3 237148.57 'absolute height' bmse001189 6
4 194359.17 'absolute height' bmse001189 6
5 152206.94 'absolute height' bmse001189 6
6 102855.68 'absolute height' bmse001189 6
7 470955.24 'absolute height' bmse001189 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 1 138.3591 bmse001189 6
1 2 5.8971 bmse001189 6
2 1 131.1749 bmse001189 6
2 2 6.8994 bmse001189 6
3 1 127.9677 bmse001189 6
3 2 6.9206 bmse001189 6
4 1 115.6520 bmse001189 6
4 2 6.7668 bmse001189 6
5 1 115.2030 bmse001189 6
5 2 4.9902 bmse001189 6
6 1 115.3313 bmse001189 6
6 2 5.0645 bmse001189 6
7 1 38.6226 bmse001189 6
7 2 3.2502 bmse001189 6
stop_
save_