#########################
# 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 bmse001121
_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 bmse001121 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 bmse001121 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001121 1
2 bmse001121 1
3 bmse001121 1
4 bmse001121 1
5 bmse001121 1
6 bmse001121 1
7 bmse001121 1
8 bmse001121 1
9 bmse001121 1
10 bmse001121 1
11 bmse001121 1
12 bmse001121 1
13 bmse001121 1
14 bmse001121 1
15 bmse001121 1
16 bmse001121 1
17 bmse001121 1
18 bmse001121 1
19 bmse001121 1
20 bmse001121 1
21 bmse001121 1
22 bmse001121 1
23 bmse001121 1
24 bmse001121 1
25 bmse001121 1
26 bmse001121 1
27 bmse001121 1
28 bmse001121 1
29 bmse001121 1
30 bmse001121 1
31 bmse001121 1
32 bmse001121 1
33 bmse001121 1
34 bmse001121 1
35 bmse001121 1
36 bmse001121 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 1.91 'relative height' bmse001121 1
2 13.36 'relative height' bmse001121 1
3 4.83 'relative height' bmse001121 1
4 5.45 'relative height' bmse001121 1
5 14.69 'relative height' bmse001121 1
6 2.19 'relative height' bmse001121 1
7 1.96 'relative height' bmse001121 1
8 15.00 'relative height' bmse001121 1
9 4.85 'relative height' bmse001121 1
10 5.06 'relative height' bmse001121 1
11 13.67 'relative height' bmse001121 1
12 1.95 'relative height' bmse001121 1
13 6.35 'relative height' bmse001121 1
14 13.19 'relative height' bmse001121 1
15 12.53 'relative height' bmse001121 1
16 5.72 'relative height' bmse001121 1
17 3.49 'relative height' bmse001121 1
18 3.84 'relative height' bmse001121 1
19 3.92 'relative height' bmse001121 1
20 3.70 'relative height' bmse001121 1
21 4.43 'relative height' bmse001121 1
22 1.80 'relative height' bmse001121 1
23 3.28 'relative height' bmse001121 1
24 4.51 'relative height' bmse001121 1
25 3.27 'relative height' bmse001121 1
26 1.78 'relative height' bmse001121 1
27 5.22 'relative height' bmse001121 1
28 5.22 'relative height' bmse001121 1
29 6.07 'relative height' bmse001121 1
30 6.05 'relative height' bmse001121 1
31 6.06 'relative height' bmse001121 1
32 6.30 'relative height' bmse001121 1
33 5.32 'relative height' bmse001121 1
34 5.31 'relative height' bmse001121 1
35 2.01 'relative height' bmse001121 1
36 3.43 'relative height' bmse001121 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 7.3149 bmse001121 1
2 1 7.3097 bmse001121 1
3 1 7.3058 bmse001121 1
4 1 7.2957 bmse001121 1
5 1 7.2925 bmse001121 1
6 1 7.2869 bmse001121 1
7 1 6.8252 bmse001121 1
8 1 6.8196 bmse001121 1
9 1 6.8155 bmse001121 1
10 1 6.8063 bmse001121 1
11 1 6.8023 bmse001121 1
12 1 6.7966 bmse001121 1
13 1 5.8891 bmse001121 1
14 1 5.8847 bmse001121 1
15 1 5.8781 bmse001121 1
16 1 5.8738 bmse001121 1
17 1 5.3271 bmse001121 1
18 1 5.3212 bmse001121 1
19 1 5.3010 bmse001121 1
20 1 5.2952 bmse001121 1
21 1 4.9090 bmse001121 1
22 1 3.3149 bmse001121 1
23 1 3.3116 bmse001121 1
24 1 3.3085 bmse001121 1
25 1 3.3052 bmse001121 1
26 1 3.3019 bmse001121 1
27 1 3.1249 bmse001121 1
28 1 3.0988 bmse001121 1
29 1 3.0907 bmse001121 1
30 1 3.0646 bmse001121 1
31 1 2.6910 bmse001121 1
32 1 2.6850 bmse001121 1
33 1 2.6568 bmse001121 1
34 1 2.6508 bmse001121 1
35 1 2.1468 bmse001121 1
36 1 2.0053 bmse001121 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 bmse001121
_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 bmse001121 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 bmse001121 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001121 3
2 bmse001121 3
3 bmse001121 3
4 bmse001121 3
5 bmse001121 3
6 bmse001121 3
7 bmse001121 3
8 bmse001121 3
9 bmse001121 3
10 bmse001121 3
11 bmse001121 3
12 bmse001121 3
13 bmse001121 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 1.50 'relative height' bmse001121 3
2 0.94 'relative height' bmse001121 3
3 0.60 'relative height' bmse001121 3
4 0.64 'relative height' bmse001121 3
5 0.55 'relative height' bmse001121 3
6 0.52 'relative height' bmse001121 3
7 4.13 'relative height' bmse001121 3
8 2.74 'relative height' bmse001121 3
9 0.37 'relative height' bmse001121 3
10 1.04 'relative height' bmse001121 3
11 2.24 'relative height' bmse001121 3
12 1.89 'relative height' bmse001121 3
13 1.19 'relative height' bmse001121 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 1 197.8201 bmse001121 3
2 1 168.3565 bmse001121 3
3 1 165.4891 bmse001121 3
4 1 164.9042 bmse001121 3
5 1 159.0476 bmse001121 3
6 1 131.0870 bmse001121 3
7 1 129.0895 bmse001121 3
8 1 116.3333 bmse001121 3
9 1 103.3537 bmse001121 3
10 1 97.0586 bmse001121 3
11 1 96.1735 bmse001121 3
12 1 80.5049 bmse001121 3
13 1 44.0560 bmse001121 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 10 197.8201 1 5 1 1 1 BMET001121 C12 bmse001121 3
12 1 6 80.5049 1 1 1 1 1 BMET001121 C13 bmse001121 3
13 1 7 44.0560 1 2 1 1 1 BMET001121 C7 bmse001121 3
2 1 17 168.3565 1 12 1 1 1 BMET001121 C10 bmse001121 3
3 1 12 165.4891 1 7 1 1 1 BMET001121 C11 bmse001121 3
4 1 11 164.9042 1 6 1 1 1 BMET001121 C14 bmse001121 3
5 1 20 159.0476 1 15 1 1 1 BMET001121 C9 bmse001121 3
6 1 8 131.0870 1 3 1 1 1 BMET001121 C8 bmse001121 3
7 1 14 129.0895 1 9 1 1 1 BMET001121 C1 bmse001121 3
8 1 18 116.3333 1 13 1 1 1 BMET001121 C3 bmse001121 3
9 1 9 103.3537 1 4 1 1 1 BMET001121 C15 bmse001121 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 bmse001121
_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 bmse001121 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 bmse001121 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001121 4
2 bmse001121 4
3 bmse001121 4
4 bmse001121 4
5 bmse001121 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' bmse001121 4
2 7.41 'relative height' bmse001121 4
3 3.77 'relative height' bmse001121 4
4 6.81 'relative height' bmse001121 4
5 5.91 'relative height' bmse001121 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 1 129.0741 bmse001121 4
2 1 116.3137 bmse001121 4
3 1 97.0402 bmse001121 4
4 1 96.1574 bmse001121 4
5 1 80.4903 bmse001121 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 bmse001121
_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' 160.40 ppm bmse001121 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 bmse001121 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001121 5
2 bmse001121 5
3 bmse001121 5
4 bmse001121 5
5 bmse001121 5
6 bmse001121 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 15.00 'relative height' bmse001121 5
2 7.54 'relative height' bmse001121 5
3 3.52 'relative height' bmse001121 5
4 5.72 'relative height' bmse001121 5
5 5.09 'relative height' bmse001121 5
6 -4.34 'relative height' bmse001121 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 1 129.0873 bmse001121 5
2 1 116.3273 bmse001121 5
3 1 97.0532 bmse001121 5
4 1 96.1706 bmse001121 5
5 1 80.5012 bmse001121 5
6 1 44.0530 bmse001121 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 bmse001121
_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 bmse001121 6
2 H 1 'Full H' 12.99 ppm bmse001121 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 bmse001121 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001121 6
2 bmse001121 6
3 bmse001121 6
4 bmse001121 6
5 bmse001121 6
6 bmse001121 6
7 bmse001121 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 428160.03 'absolute height' bmse001121 6
2 415766.68 'absolute height' bmse001121 6
3 291826.11 'absolute height' bmse001121 6
4 269936.25 'absolute height' bmse001121 6
5 154159.03 'absolute height' bmse001121 6
6 87058.15 'absolute height' bmse001121 6
7 102319.41 'absolute height' bmse001121 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 1 128.8789 bmse001121 6
1 2 7.2969 bmse001121 6
2 1 116.2980 bmse001121 6
2 2 6.8150 bmse001121 6
3 1 96.9949 bmse001121 6
3 2 5.8744 bmse001121 6
4 1 96.0001 bmse001121 6
4 2 5.8871 bmse001121 6
5 1 80.5804 bmse001121 6
5 2 5.3094 bmse001121 6
6 1 44.0105 bmse001121 6
6 2 2.6711 bmse001121 6
7 1 43.9887 bmse001121 6
7 2 3.0987 bmse001121 6
stop_
save_