#########################
# 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 bmse001161
_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' 16.0307 ppm bmse001161 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 bmse001161 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001161 1
2 bmse001161 1
3 bmse001161 1
4 bmse001161 1
5 bmse001161 1
6 bmse001161 1
7 bmse001161 1
8 bmse001161 1
9 bmse001161 1
10 bmse001161 1
11 bmse001161 1
12 bmse001161 1
13 bmse001161 1
14 bmse001161 1
15 bmse001161 1
16 bmse001161 1
17 bmse001161 1
18 bmse001161 1
19 bmse001161 1
20 bmse001161 1
21 bmse001161 1
22 bmse001161 1
23 bmse001161 1
24 bmse001161 1
25 bmse001161 1
26 bmse001161 1
27 bmse001161 1
28 bmse001161 1
29 bmse001161 1
30 bmse001161 1
31 bmse001161 1
32 bmse001161 1
33 bmse001161 1
34 bmse001161 1
35 bmse001161 1
36 bmse001161 1
37 bmse001161 1
38 bmse001161 1
39 bmse001161 1
40 bmse001161 1
41 bmse001161 1
42 bmse001161 1
43 bmse001161 1
44 bmse001161 1
45 bmse001161 1
46 bmse001161 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 2.79 'relative height' bmse001161 1
2 3.08 'relative height' bmse001161 1
3 3.25 'relative height' bmse001161 1
4 1.12 'relative height' bmse001161 1
5 1.30 'relative height' bmse001161 1
6 1.67 'relative height' bmse001161 1
7 1.60 'relative height' bmse001161 1
8 1.25 'relative height' bmse001161 1
9 1.18 'relative height' bmse001161 1
10 1.73 'relative height' bmse001161 1
11 1.77 'relative height' bmse001161 1
12 2.15 'relative height' bmse001161 1
13 1.97 'relative height' bmse001161 1
14 1.49 'relative height' bmse001161 1
15 1.27 'relative height' bmse001161 1
16 1.82 'relative height' bmse001161 1
17 1.69 'relative height' bmse001161 1
18 2.82 'relative height' bmse001161 1
19 2.21 'relative height' bmse001161 1
20 5.84 'relative height' bmse001161 1
21 2.78 'relative height' bmse001161 1
22 4.48 'relative height' bmse001161 1
23 3.37 'relative height' bmse001161 1
24 1.96 'relative height' bmse001161 1
25 1.63 'relative height' bmse001161 1
26 0.93 'relative height' bmse001161 1
27 1.81 'relative height' bmse001161 1
28 3.09 'relative height' bmse001161 1
29 1.62 'relative height' bmse001161 1
30 1.74 'relative height' bmse001161 1
31 1.69 'relative height' bmse001161 1
32 1.90 'relative height' bmse001161 1
33 4.77 'relative height' bmse001161 1
34 4.76 'relative height' bmse001161 1
35 1.05 'relative height' bmse001161 1
36 9.80 'relative height' bmse001161 1
37 7.64 'relative height' bmse001161 1
38 3.67 'relative height' bmse001161 1
39 2.59 'relative height' bmse001161 1
40 15.00 'relative height' bmse001161 1
41 13.93 'relative height' bmse001161 1
42 4.17 'relative height' bmse001161 1
43 6.77 'relative height' bmse001161 1
44 4.67 'relative height' bmse001161 1
45 5.24 'relative height' bmse001161 1
46 7.72 'relative height' bmse001161 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 5.4921 bmse001161 1
2 1 5.4890 bmse001161 1
3 1 5.4853 bmse001161 1
4 1 4.0878 bmse001161 1
5 1 4.0845 bmse001161 1
6 1 4.0809 bmse001161 1
7 1 4.0790 bmse001161 1
8 1 4.0757 bmse001161 1
9 1 4.0722 bmse001161 1
10 1 4.0663 bmse001161 1
11 1 4.0630 bmse001161 1
12 1 4.0593 bmse001161 1
13 1 4.0574 bmse001161 1
14 1 4.0541 bmse001161 1
15 1 4.0508 bmse001161 1
16 1 3.9342 bmse001161 1
17 1 3.9246 bmse001161 1
18 1 3.9107 bmse001161 1
19 1 3.8862 bmse001161 1
20 1 3.8623 bmse001161 1
21 1 3.8429 bmse001161 1
22 1 3.8261 bmse001161 1
23 1 3.8158 bmse001161 1
24 1 3.8017 bmse001161 1
25 1 3.7913 bmse001161 1
26 1 3.7793 bmse001161 1
27 1 3.5521 bmse001161 1
28 1 3.5341 bmse001161 1
29 1 3.5163 bmse001161 1
30 1 3.5140 bmse001161 1
31 1 3.4961 bmse001161 1
32 1 3.4849 bmse001161 1
33 1 3.3491 bmse001161 1
34 1 3.3472 bmse001161 1
35 1 3.3401 bmse001161 1
36 1 3.1358 bmse001161 1
37 1 3.1203 bmse001161 1
38 1 2.3314 bmse001161 1
39 1 2.3232 bmse001161 1
40 1 2.2756 bmse001161 1
41 1 2.2672 bmse001161 1
42 1 2.2605 bmse001161 1
43 1 1.9159 bmse001161 1
44 1 1.9033 bmse001161 1
45 1 1.8855 bmse001161 1
46 1 1.8704 bmse001161 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 bmse001161
_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' 236.7742 ppm bmse001161 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 bmse001161 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001161 3
2 bmse001161 3
3 bmse001161 3
4 bmse001161 3
5 bmse001161 3
6 bmse001161 3
7 bmse001161 3
8 bmse001161 3
9 bmse001161 3
10 bmse001161 3
11 bmse001161 3
12 bmse001161 3
13 bmse001161 3
14 bmse001161 3
15 bmse001161 3
16 bmse001161 3
17 bmse001161 3
18 bmse001161 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 4.66 'relative height' bmse001161 3
2 3.91 'relative height' bmse001161 3
3 6.49 'relative height' bmse001161 3
4 5.94 'relative height' bmse001161 3
5 4.74 'relative height' bmse001161 3
6 3.70 'relative height' bmse001161 3
7 5.60 'relative height' bmse001161 3
8 3.17 'relative height' bmse001161 3
9 3.11 'relative height' bmse001161 3
10 5.67 'relative height' bmse001161 3
11 14.84 'relative height' bmse001161 3
12 8.30 'relative height' bmse001161 3
13 8.62 'relative height' bmse001161 3
14 13.43 'relative height' bmse001161 3
15 8.23 'relative height' bmse001161 3
16 7.43 'relative height' bmse001161 3
17 15.00 'relative height' bmse001161 3
18 10.57 'relative height' bmse001161 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 1 176.5133 bmse001161 3
2 1 175.9733 bmse001161 3
3 1 174.6498 bmse001161 3
4 1 152.5812 bmse001161 3
5 1 151.6493 bmse001161 3
6 1 146.8941 bmse001161 3
7 1 107.5240 bmse001161 3
8 1 99.5962 bmse001161 3
9 1 97.6496 bmse001161 3
10 1 92.8899 bmse001161 3
11 1 74.2137 bmse001161 3
12 1 73.0224 bmse001161 3
13 1 72.9470 bmse001161 3
14 1 63.2864 bmse001161 3
15 1 57.1689 bmse001161 3
16 1 36.6910 bmse001161 3
17 1 24.8536 bmse001161 3
18 1 24.3596 bmse001161 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 21 176.5133 1 7 1 1 1 BMET001161 C21 bmse001161 3
10 1 19 92.8899 1 5 1 1 1 BMET001161 C19 bmse001161 3
11 1 18 74.2137 1 4 1 1 1 BMET001161 C18 bmse001161 3
12 1 16 73.0224 1 2 1 1 1 BMET001161 C16 bmse001161 3
13 1 17 72.9470 1 3 1 1 1 BMET001161 C17 bmse001161 3
14 1 . 63.2864 . . 1 1 1 BMET001161 C14 bmse001161 3
15 1 15 57.1689 1 1 1 1 1 BMET001161 C15 bmse001161 3
16 1 28 36.6910 1 14 1 1 1 BMET001161 C28 bmse001161 3
17 1 31 24.8536 1 17 1 1 1 BMET001161 C31 bmse001161 3
18 1 32 24.3596 1 18 1 1 1 BMET001161 C32 bmse001161 3
2 1 30 175.9733 1 16 1 1 1 BMET001161 C30 bmse001161 3
3 1 29 174.6498 1 15 1 1 1 BMET001161 C29 bmse001161 3
4 1 25 152.5812 1 11 1 1 1 BMET001161 C25 bmse001161 3
5 1 26 151.6493 1 12 1 1 1 BMET001161 C26 bmse001161 3
6 1 22 146.8941 1 8 1 1 1 BMET001161 C22 bmse001161 3
7 1 23 107.5240 1 9 1 1 1 BMET001161 C23 bmse001161 3
8 1 24 99.5962 1 10 1 1 1 BMET001161 C24 bmse001161 3
9 1 27 97.6496 1 13 1 1 1 BMET001161 C27 bmse001161 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 bmse001161
_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' 236.7742 ppm bmse001161 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 bmse001161 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001161 4
2 bmse001161 4
3 bmse001161 4
4 bmse001161 4
5 bmse001161 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 5.62 'relative height' bmse001161 4
2 15.00 'relative height' bmse001161 4
3 7.95 'relative height' bmse001161 4
4 8.04 'relative height' bmse001161 4
5 6.73 'relative height' bmse001161 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 92.8186 bmse001161 4
2 1 74.2018 bmse001161 4
3 1 73.0098 bmse001161 4
4 1 72.9371 bmse001161 4
5 1 57.1600 bmse001161 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 bmse001161
_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' 236.7742 ppm bmse001161 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 bmse001161 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001161 5
2 bmse001161 5
3 bmse001161 5
4 bmse001161 5
5 bmse001161 5
6 bmse001161 5
7 bmse001161 5
8 bmse001161 5
9 bmse001161 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 5.21 'relative height' bmse001161 5
2 15.00 'relative height' bmse001161 5
3 7.89 'relative height' bmse001161 5
4 7.79 'relative height' bmse001161 5
5 -14.56 'relative height' bmse001161 5
6 7.31 'relative height' bmse001161 5
7 6.87 'relative height' bmse001161 5
8 12.69 'relative height' bmse001161 5
9 6.24 'relative height' bmse001161 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 92.8256 bmse001161 5
2 1 74.2094 bmse001161 5
3 1 73.0174 bmse001161 5
4 1 72.9446 bmse001161 5
5 1 63.2826 bmse001161 5
6 1 57.1677 bmse001161 5
7 1 36.6948 bmse001161 5
8 1 24.8511 bmse001161 5
9 1 24.3557 bmse001161 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 bmse001161
_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' 165.6393 ppm bmse001161 6
2 H 1 'Full H' 13.3375 ppm bmse001161 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 bmse001161 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001161 6
2 bmse001161 6
3 bmse001161 6
4 bmse001161 6
5 bmse001161 6
6 bmse001161 6
7 bmse001161 6
8 bmse001161 6
9 bmse001161 6
10 bmse001161 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 141428.82 'absolute height' bmse001161 6
2 116671.35 'absolute height' bmse001161 6
3 106769.74 'absolute height' bmse001161 6
4 90120.73 'absolute height' bmse001161 6
5 96746.14 'absolute height' bmse001161 6
6 114084.53 'absolute height' bmse001161 6
7 119099.85 'absolute height' bmse001161 6
8 348422.52 'absolute height' bmse001161 6
9 174222.79 'absolute height' bmse001161 6
10 336654.61 'absolute height' bmse001161 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 92.7991 bmse001161 6
1 2 5.4824 bmse001161 6
2 1 74.2048 bmse001161 6
2 2 3.9106 bmse001161 6
3 1 72.9931 bmse001161 6
3 2 3.5264 bmse001161 6
4 1 72.9931 bmse001161 6
4 2 3.8386 bmse001161 6
5 1 63.3964 bmse001161 6
5 2 3.8043 bmse001161 6
6 1 63.3964 bmse001161 6
6 2 3.8592 bmse001161 6
7 1 57.2894 bmse001161 6
7 2 4.0581 bmse001161 6
8 1 36.7404 bmse001161 6
8 2 3.1309 bmse001161 6
9 1 24.3787 bmse001161 6
9 2 1.8950 bmse001161 6
10 1 25.0190 bmse001161 6
10 2 2.2731 bmse001161 6
stop_
save_