#########################
# 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 bmse001133
_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 bmse001133 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 bmse001133 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001133 1
2 bmse001133 1
3 bmse001133 1
4 bmse001133 1
5 bmse001133 1
6 bmse001133 1
7 bmse001133 1
8 bmse001133 1
9 bmse001133 1
10 bmse001133 1
11 bmse001133 1
12 bmse001133 1
13 bmse001133 1
14 bmse001133 1
15 bmse001133 1
16 bmse001133 1
17 bmse001133 1
18 bmse001133 1
19 bmse001133 1
20 bmse001133 1
21 bmse001133 1
22 bmse001133 1
23 bmse001133 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 2.11 'relative height' bmse001133 1
2 4.22 'relative height' bmse001133 1
3 2.10 'relative height' bmse001133 1
4 2.63 'relative height' bmse001133 1
5 3.55 'relative height' bmse001133 1
6 2.65 'relative height' bmse001133 1
7 0.18 'relative height' bmse001133 1
8 15.00 'relative height' bmse001133 1
9 0.24 'relative height' bmse001133 1
10 0.44 'relative height' bmse001133 1
11 1.05 'relative height' bmse001133 1
12 0.67 'relative height' bmse001133 1
13 1.73 'relative height' bmse001133 1
14 0.83 'relative height' bmse001133 1
15 1.24 'relative height' bmse001133 1
16 1.29 'relative height' bmse001133 1
17 0.77 'relative height' bmse001133 1
18 0.82 'relative height' bmse001133 1
19 1.87 'relative height' bmse001133 1
20 1.56 'relative height' bmse001133 1
21 1.55 'relative height' bmse001133 1
22 1.16 'relative height' bmse001133 1
23 0.34 'relative height' bmse001133 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 3.2159 bmse001133 1
2 1 3.2022 bmse001133 1
3 1 3.1887 bmse001133 1
4 1 3.0165 bmse001133 1
5 1 3.0018 bmse001133 1
6 1 2.9865 bmse001133 1
7 1 2.0476 bmse001133 1
8 1 1.9799 bmse001133 1
9 1 1.9684 bmse001133 1
10 1 1.7085 bmse001133 1
11 1 1.6953 bmse001133 1
12 1 1.6874 bmse001133 1
13 1 1.6779 bmse001133 1
14 1 1.6711 bmse001133 1
15 1 1.6652 bmse001133 1
16 1 1.6623 bmse001133 1
17 1 1.6476 bmse001133 1
18 1 1.6054 bmse001133 1
19 1 1.5921 bmse001133 1
20 1 1.5776 bmse001133 1
21 1 1.5740 bmse001133 1
22 1 1.5606 bmse001133 1
23 1 1.5473 bmse001133 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 bmse001133
_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 bmse001133 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 bmse001133 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001133 3
2 bmse001133 3
3 bmse001133 3
4 bmse001133 3
5 bmse001133 3
6 bmse001133 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 2.61 'relative height' bmse001133 3
2 9.93 'relative height' bmse001133 3
3 11.44 'relative height' bmse001133 3
4 8.45 'relative height' bmse001133 3
5 15.00 'relative height' bmse001133 3
6 10.91 'relative height' bmse001133 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 1 176.8695 bmse001133 3
2 1 41.7957 bmse001133 3
3 1 41.3834 bmse001133 3
4 1 28.1002 bmse001133 3
5 1 26.8870 bmse001133 3
6 1 24.5816 bmse001133 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 8 176.8695 1 5 1 1 1 BMET001133 C6 bmse001133 3
2 1 7 41.7957 1 4 1 1 1 BMET001133 C4 bmse001133 3
3 1 6 41.3834 1 3 1 1 1 BMET001133 C5 bmse001133 3
4 1 4 28.1002 1 1 1 1 1 BMET001133 C3 bmse001133 3
5 1 5 26.8870 1 2 1 1 1 BMET001133 C2 bmse001133 3
6 1 9 24.5816 1 6 1 1 1 BMET001133 C1 bmse001133 3
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 bmse001133
_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 bmse001133 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 bmse001133 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001133 5
2 bmse001133 5
3 bmse001133 5
4 bmse001133 5
5 bmse001133 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 -10.21 'relative height' bmse001133 5
2 -10.60 'relative height' bmse001133 5
3 -15.00 'relative height' bmse001133 5
4 -11.30 'relative height' bmse001133 5
5 5.16 'relative height' bmse001133 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 41.7985 bmse001133 5
2 1 41.3846 bmse001133 5
3 1 28.0993 bmse001133 5
4 1 26.8921 bmse001133 5
5 1 24.5863 bmse001133 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 bmse001133
_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 bmse001133 6
2 H 1 'Full H' 13.3375 ppm bmse001133 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 bmse001133 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001133 6
2 bmse001133 6
3 bmse001133 6
4 bmse001133 6
5 bmse001133 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 642451.87 'absolute height' bmse001133 6
2 605307.68 'absolute height' bmse001133 6
3 852605.86 'absolute height' bmse001133 6
4 335297.23 'absolute height' bmse001133 6
5 318923.03 'absolute height' bmse001133 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 41.3622 bmse001133 6
1 2 3.1997 bmse001133 6
2 1 41.8064 bmse001133 6
2 2 2.9963 bmse001133 6
3 1 24.6791 bmse001133 6
3 2 1.9827 bmse001133 6
4 1 26.8015 bmse001133 6
4 2 1.6809 bmse001133 6
5 1 28.0848 bmse001133 6
5 2 1.5792 bmse001133 6
stop_
save_