#########################
# 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 bmse001137
_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 bmse001137 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 bmse001137 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001137 1
2 bmse001137 1
3 bmse001137 1
4 bmse001137 1
5 bmse001137 1
6 bmse001137 1
7 bmse001137 1
8 bmse001137 1
9 bmse001137 1
10 bmse001137 1
11 bmse001137 1
12 bmse001137 1
13 bmse001137 1
14 bmse001137 1
15 bmse001137 1
16 bmse001137 1
17 bmse001137 1
18 bmse001137 1
19 bmse001137 1
20 bmse001137 1
21 bmse001137 1
22 bmse001137 1
23 bmse001137 1
24 bmse001137 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 0.90 'relative height' bmse001137 1
2 1.48 'relative height' bmse001137 1
3 2.15 'relative height' bmse001137 1
4 1.40 'relative height' bmse001137 1
5 0.84 'relative height' bmse001137 1
6 0.82 'relative height' bmse001137 1
7 1.09 'relative height' bmse001137 1
8 2.97 'relative height' bmse001137 1
9 0.44 'relative height' bmse001137 1
10 1.24 'relative height' bmse001137 1
11 15.00 'relative height' bmse001137 1
12 1.11 'relative height' bmse001137 1
13 1.92 'relative height' bmse001137 1
14 1.22 'relative height' bmse001137 1
15 1.16 'relative height' bmse001137 1
16 3.04 'relative height' bmse001137 1
17 2.83 'relative height' bmse001137 1
18 1.21 'relative height' bmse001137 1
19 1.07 'relative height' bmse001137 1
20 8.88 'relative height' bmse001137 1
21 9.16 'relative height' bmse001137 1
22 2.20 'relative height' bmse001137 1
23 5.59 'relative height' bmse001137 1
24 2.50 'relative height' bmse001137 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 5.3500 bmse001137 1
2 1 5.3426 bmse001137 1
3 1 5.3383 bmse001137 1
4 1 5.3321 bmse001137 1
5 1 5.3249 bmse001137 1
6 1 4.2964 bmse001137 1
7 1 4.0655 bmse001137 1
8 1 3.9449 bmse001137 1
9 1 3.8188 bmse001137 1
10 1 3.7397 bmse001137 1
11 1 3.2928 bmse001137 1
12 1 2.3207 bmse001137 1
13 1 2.3055 bmse001137 1
14 1 2.2900 bmse001137 1
15 1 2.0245 bmse001137 1
16 1 2.0121 bmse001137 1
17 1 2.0002 bmse001137 1
18 1 1.9870 bmse001137 1
19 1 1.5729 bmse001137 1
20 1 1.2886 bmse001137 1
21 1 1.2659 bmse001137 1
22 1 0.8923 bmse001137 1
23 1 0.8787 bmse001137 1
24 1 0.8646 bmse001137 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 bmse001137
_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 bmse001137 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 bmse001137 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001137 3
2 bmse001137 3
3 bmse001137 3
4 bmse001137 3
5 bmse001137 3
6 bmse001137 3
7 bmse001137 3
8 bmse001137 3
9 bmse001137 3
10 bmse001137 3
11 bmse001137 3
12 bmse001137 3
13 bmse001137 3
14 bmse001137 3
15 bmse001137 3
16 bmse001137 3
17 bmse001137 3
18 bmse001137 3
19 bmse001137 3
20 bmse001137 3
21 bmse001137 3
22 bmse001137 3
23 bmse001137 3
24 bmse001137 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 0.39 'relative height' bmse001137 3
2 0.71 'relative height' bmse001137 3
3 1.12 'relative height' bmse001137 3
4 0.09 'relative height' bmse001137 3
5 0.09 'relative height' bmse001137 3
6 0.06 'relative height' bmse001137 3
7 0.07 'relative height' bmse001137 3
8 0.07 'relative height' bmse001137 3
9 0.13 'relative height' bmse001137 3
10 0.09 'relative height' bmse001137 3
11 0.74 'relative height' bmse001137 3
12 0.38 'relative height' bmse001137 3
13 1.20 'relative height' bmse001137 3
14 1.02 'relative height' bmse001137 3
15 0.98 'relative height' bmse001137 3
16 1.55 'relative height' bmse001137 3
17 0.66 'relative height' bmse001137 3
18 2.17 'relative height' bmse001137 3
19 0.88 'relative height' bmse001137 3
20 0.66 'relative height' bmse001137 3
21 1.79 'relative height' bmse001137 3
22 0.65 'relative height' bmse001137 3
23 1.27 'relative height' bmse001137 3
24 1.76 'relative height' bmse001137 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 1 173.9563 bmse001137 3
2 1 129.9810 bmse001137 3
3 1 129.6652 bmse001137 3
4 1 68.6824 bmse001137 3
5 1 68.6329 bmse001137 3
6 1 67.0854 bmse001137 3
7 1 66.1356 bmse001137 3
8 1 66.0784 bmse001137 3
9 1 65.2175 bmse001137 3
10 1 59.4091 bmse001137 3
11 1 54.2330 bmse001137 3
12 1 34.1152 bmse001137 3
13 1 31.9192 bmse001137 3
14 1 29.8092 bmse001137 3
15 1 29.7795 bmse001137 3
16 1 29.5564 bmse001137 3
17 1 29.3915 bmse001137 3
18 1 29.3389 bmse001137 3
19 1 29.2748 bmse001137 3
20 1 29.2593 bmse001137 3
21 1 27.2355 bmse001137 3
22 1 24.9242 bmse001137 3
23 1 22.6982 bmse001137 3
24 1 14.1494 bmse001137 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 32 173.9563 1 23 1 1 1 BMET001137 C26 bmse001137 3
10 1 14 59.4091 1 5 1 1 1 BMET001137 C22 bmse001137 3
11 1 11 54.2330 1 2 1 1 1 BMET001137 C2 bmse001137 3
12 1 28 34.1152 1 19 1 1 1 BMET001137 C20 bmse001137 3
2 1 29 129.9810 1 20 1 1 1 BMET001137 C13 bmse001137 3
21 1 25 27.2355 1 16 1 1 1 BMET001137 C14 bmse001137 3
22 1 23 24.9242 1 14 1 1 1 BMET001137 C19 bmse001137 3
24 1 31 14.1494 1 22 1 1 1 BMET001137 C1 bmse001137 3
3 1 30 129.6652 1 21 1 1 1 BMET001137 C12 bmse001137 3
4 1 33 68.6824 1 24 1 1 1 BMET001137 C25 bmse001137 3
6 1 34 67.0854 1 25 1 1 1 BMET001137 C24 bmse001137 3
8 1 10 66.0784 1 1 1 1 1 BMET001137 C21 bmse001137 3
9 1 35 65.2175 1 26 1 1 1 BMET001137 C23 bmse001137 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 bmse001137
_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 bmse001137 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 bmse001137 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001137 4
2 bmse001137 4
3 bmse001137 4
4 bmse001137 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' bmse001137 4
2 9.64 'relative height' bmse001137 4
3 1.89 'relative height' bmse001137 4
4 1.87 'relative height' bmse001137 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 1 129.9828 bmse001137 4
2 1 129.6659 bmse001137 4
3 1 68.6846 bmse001137 4
4 1 68.6355 bmse001137 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 bmse001137
_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 bmse001137 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 bmse001137 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001137 5
2 bmse001137 5
3 bmse001137 5
4 bmse001137 5
5 bmse001137 5
6 bmse001137 5
7 bmse001137 5
8 bmse001137 5
9 bmse001137 5
10 bmse001137 5
11 bmse001137 5
12 bmse001137 5
13 bmse001137 5
14 bmse001137 5
15 bmse001137 5
16 bmse001137 5
17 bmse001137 5
18 bmse001137 5
19 bmse001137 5
20 bmse001137 5
21 bmse001137 5
22 bmse001137 5
23 bmse001137 5
24 bmse001137 5
25 bmse001137 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 -771.38 'relative height' bmse001137 5
2 -571.13 'relative height' bmse001137 5
3 -108.62 'relative height' bmse001137 5
4 -99.78 'relative height' bmse001137 5
5 85.37 'relative height' bmse001137 5
6 85.01 'relative height' bmse001137 5
7 90.55 'relative height' bmse001137 5
8 90.72 'relative height' bmse001137 5
9 163.28 'relative height' bmse001137 5
10 99.53 'relative height' bmse001137 5
11 92.80 'relative height' bmse001137 5
12 -686.12 'relative height' bmse001137 5
13 358.93 'relative height' bmse001137 5
14 802.02 'relative height' bmse001137 5
15 609.16 'relative height' bmse001137 5
16 926.27 'relative height' bmse001137 5
17 771.75 'relative height' bmse001137 5
18 355.22 'relative height' bmse001137 5
19 1073.33 'relative height' bmse001137 5
20 347.62 'relative height' bmse001137 5
21 467.85 'relative height' bmse001137 5
22 1696.33 'relative height' bmse001137 5
23 494.22 'relative height' bmse001137 5
24 936.24 'relative height' bmse001137 5
25 -770.73 'relative height' bmse001137 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 1 130.0005 bmse001137 5
2 1 129.6834 bmse001137 5
3 1 68.7028 bmse001137 5
4 1 68.6532 bmse001137 5
5 1 67.1013 bmse001137 5
6 1 67.0606 bmse001137 5
7 1 66.1527 bmse001137 5
8 1 66.0955 bmse001137 5
9 1 65.2365 bmse001137 5
10 1 59.4299 bmse001137 5
11 1 59.3942 bmse001137 5
12 1 54.2519 bmse001137 5
13 1 34.1339 bmse001137 5
14 1 31.9370 bmse001137 5
15 1 29.8273 bmse001137 5
16 1 29.7980 bmse001137 5
17 1 29.5739 bmse001137 5
18 1 29.4133 bmse001137 5
19 1 29.3575 bmse001137 5
20 1 29.2955 bmse001137 5
21 1 29.2776 bmse001137 5
22 1 27.2543 bmse001137 5
23 1 24.9426 bmse001137 5
24 1 22.7160 bmse001137 5
25 1 14.1669 bmse001137 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 bmse001137
_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 bmse001137 6
2 H 1 'Full H' 13.3375 ppm bmse001137 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 bmse001137 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001137 6
2 bmse001137 6
3 bmse001137 6
4 bmse001137 6
5 bmse001137 6
6 bmse001137 6
7 bmse001137 6
8 bmse001137 6
9 bmse001137 6
10 bmse001137 6
11 bmse001137 6
12 bmse001137 6
13 bmse001137 6
14 bmse001137 6
15 bmse001137 6
16 bmse001137 6
17 bmse001137 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 106975.24 'absolute height' bmse001137 6
2 35936.83 'absolute height' bmse001137 6
3 36419.31 'absolute height' bmse001137 6
4 38541.08 'absolute height' bmse001137 6
5 94096.38 'absolute height' bmse001137 6
6 84085.88 'absolute height' bmse001137 6
7 82960.58 'absolute height' bmse001137 6
8 537375.81 'absolute height' bmse001137 6
9 84187.44 'absolute height' bmse001137 6
10 179845.93 'absolute height' bmse001137 6
11 61681.91 'absolute height' bmse001137 6
12 365752.81 'absolute height' bmse001137 6
13 59683.08 'absolute height' bmse001137 6
14 44040.54 'absolute height' bmse001137 6
15 83185.91 'absolute height' bmse001137 6
16 5469.40 'absolute height' bmse001137 6
17 86332.26 'absolute height' bmse001137 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 1 129.7258 bmse001137 6
1 2 5.3358 bmse001137 6
2 1 68.5836 bmse001137 6
2 2 3.9341 bmse001137 6
3 1 66.9972 bmse001137 6
3 2 3.8167 bmse001137 6
4 1 66.9708 bmse001137 6
4 2 3.9100 bmse001137 6
5 1 65.9925 bmse001137 6
5 2 3.7373 bmse001137 6
6 1 65.0936 bmse001137 6
6 2 4.0619 bmse001137 6
7 1 59.3034 bmse001137 6
7 2 4.2934 bmse001137 6
8 1 54.1477 bmse001137 6
8 2 3.2882 bmse001137 6
9 1 34.0214 bmse001137 6
9 2 2.3053 bmse001137 6
10 1 27.2739 bmse001137 6
10 2 2.0041 bmse001137 6
11 1 31.9261 bmse001137 6
11 2 1.2563 bmse001137 6
12 1 29.3184 bmse001137 6
12 2 1.2801 bmse001137 6
13 1 24.7661 bmse001137 6
13 2 1.5674 bmse001137 6
14 1 22.6779 bmse001137 6
14 2 1.2801 bmse001137 6
15 1 14.0745 bmse001137 6
15 2 0.8766 bmse001137 6
16 1 31.8923 bmse001137 6
16 2 1.4659 bmse001137 6
17 1 29.7871 bmse001137 6
17 2 1.3270 bmse001137 6
stop_
save_