#########################
# 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 bmse001127
_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 bmse001127 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 bmse001127 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001127 1
2 bmse001127 1
3 bmse001127 1
4 bmse001127 1
5 bmse001127 1
6 bmse001127 1
7 bmse001127 1
8 bmse001127 1
9 bmse001127 1
10 bmse001127 1
11 bmse001127 1
12 bmse001127 1
13 bmse001127 1
14 bmse001127 1
15 bmse001127 1
16 bmse001127 1
17 bmse001127 1
18 bmse001127 1
19 bmse001127 1
20 bmse001127 1
21 bmse001127 1
22 bmse001127 1
23 bmse001127 1
24 bmse001127 1
25 bmse001127 1
26 bmse001127 1
27 bmse001127 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 4.90 'relative height' bmse001127 1
2 2.03 'relative height' bmse001127 1
3 2.81 'relative height' bmse001127 1
4 1.71 'relative height' bmse001127 1
5 4.53 'relative height' bmse001127 1
6 1.61 'relative height' bmse001127 1
7 1.27 'relative height' bmse001127 1
8 0.90 'relative height' bmse001127 1
9 0.83 'relative height' bmse001127 1
10 2.03 'relative height' bmse001127 1
11 3.75 'relative height' bmse001127 1
12 3.68 'relative height' bmse001127 1
13 1.93 'relative height' bmse001127 1
14 0.87 'relative height' bmse001127 1
15 0.95 'relative height' bmse001127 1
16 0.96 'relative height' bmse001127 1
17 0.90 'relative height' bmse001127 1
18 15.00 'relative height' bmse001127 1
19 1.57 'relative height' bmse001127 1
20 0.99 'relative height' bmse001127 1
21 0.98 'relative height' bmse001127 1
22 1.08 'relative height' bmse001127 1
23 1.08 'relative height' bmse001127 1
24 1.11 'relative height' bmse001127 1
25 1.19 'relative height' bmse001127 1
26 1.05 'relative height' bmse001127 1
27 0.97 'relative height' bmse001127 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 12.1476 bmse001127 1
2 1 10.8145 bmse001127 1
3 1 9.1273 bmse001127 1
4 1 6.9439 bmse001127 1
5 1 6.9268 bmse001127 1
6 1 6.8843 bmse001127 1
7 1 6.8800 bmse001127 1
8 1 6.8676 bmse001127 1
9 1 6.8636 bmse001127 1
10 1 5.9009 bmse001127 1
11 1 5.8967 bmse001127 1
12 1 5.8881 bmse001127 1
13 1 5.8839 bmse001127 1
14 1 5.4504 bmse001127 1
15 1 5.4443 bmse001127 1
16 1 5.4256 bmse001127 1
17 1 5.4195 bmse001127 1
18 1 3.7757 bmse001127 1
19 1 3.3862 bmse001127 1
20 1 3.2372 bmse001127 1
21 1 3.2124 bmse001127 1
22 1 3.2030 bmse001127 1
23 1 3.1781 bmse001127 1
24 1 2.7257 bmse001127 1
25 1 2.7194 bmse001127 1
26 1 2.6915 bmse001127 1
27 1 2.6852 bmse001127 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 bmse001127
_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 bmse001127 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 bmse001127 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001127 3
2 bmse001127 3
3 bmse001127 3
4 bmse001127 3
5 bmse001127 3
6 bmse001127 3
7 bmse001127 3
8 bmse001127 3
9 bmse001127 3
10 bmse001127 3
11 bmse001127 3
12 bmse001127 3
13 bmse001127 3
14 bmse001127 3
15 bmse001127 3
16 bmse001127 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 1.26 'relative height' bmse001127 3
2 1.51 'relative height' bmse001127 3
3 1.33 'relative height' bmse001127 3
4 1.98 'relative height' bmse001127 3
5 1.55 'relative height' bmse001127 3
6 2.92 'relative height' bmse001127 3
7 1.00 'relative height' bmse001127 3
8 1.50 'relative height' bmse001127 3
9 1.60 'relative height' bmse001127 3
10 1.60 'relative height' bmse001127 3
11 2.17 'relative height' bmse001127 3
12 1.30 'relative height' bmse001127 3
13 1.77 'relative height' bmse001127 3
14 1.94 'relative height' bmse001127 3
15 1.80 'relative height' bmse001127 3
16 1.32 'relative height' bmse001127 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 1 196.2921 bmse001127 3
2 1 166.6850 bmse001127 3
3 1 163.5067 bmse001127 3
4 1 162.8458 bmse001127 3
5 1 147.9130 bmse001127 3
6 1 146.4712 bmse001127 3
7 1 131.1575 bmse001127 3
8 1 117.7236 bmse001127 3
9 1 114.0917 bmse001127 3
10 1 111.9411 bmse001127 3
11 1 101.8323 bmse001127 3
12 1 95.8306 bmse001127 3
13 1 95.0249 bmse001127 3
14 1 78.2721 bmse001127 3
15 1 55.6719 bmse001127 3
16 1 42.1008 bmse001127 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 11 196.2921 1 5 1 1 1 BMET001127 C12 bmse001127 3
11 1 10 101.8323 1 4 1 1 1 BMET001127 C16 bmse001127 3
14 1 7 78.2721 1 1 1 1 1 BMET001127 C14 bmse001127 3
15 1 22 55.6719 1 16 1 1 1 BMET001127 C1 bmse001127 3
16 1 8 42.1008 1 2 1 1 1 BMET001127 C7 bmse001127 3
2 1 19 166.6850 1 13 1 1 1 BMET001127 C9 bmse001127 3
3 1 15 163.5067 1 9 1 1 1 BMET001127 C11 bmse001127 3
4 1 12 162.8458 1 6 1 1 1 BMET001127 C15 bmse001127 3
5 1 21 147.9130 1 15 1 1 1 BMET001127 C13 bmse001127 3
6 1 17 146.4712 1 11 1 1 1 BMET001127 C10 bmse001127 3
7 1 9 131.1575 1 3 1 1 1 BMET001127 C8 bmse001127 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 bmse001127
_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 bmse001127 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 bmse001127 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001127 4
2 bmse001127 4
3 bmse001127 4
4 bmse001127 4
5 bmse001127 4
6 bmse001127 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 11.44 'relative height' bmse001127 4
2 15.00 'relative height' bmse001127 4
3 11.86 'relative height' bmse001127 4
4 11.61 'relative height' bmse001127 4
5 13.32 'relative height' bmse001127 4
6 12.90 'relative height' bmse001127 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 1 117.7215 bmse001127 4
2 1 114.0875 bmse001127 4
3 1 111.9361 bmse001127 4
4 1 95.8267 bmse001127 4
5 1 95.0182 bmse001127 4
6 1 78.2670 bmse001127 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 bmse001127
_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 bmse001127 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 bmse001127 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001127 5
2 bmse001127 5
3 bmse001127 5
4 bmse001127 5
5 bmse001127 5
6 bmse001127 5
7 bmse001127 5
8 bmse001127 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 6.50 'relative height' bmse001127 5
2 7.23 'relative height' bmse001127 5
3 6.88 'relative height' bmse001127 5
4 4.13 'relative height' bmse001127 5
5 6.80 'relative height' bmse001127 5
6 6.46 'relative height' bmse001127 5
7 15.00 'relative height' bmse001127 5
8 -4.23 'relative height' bmse001127 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 1 117.7232 bmse001127 5
2 1 114.0900 bmse001127 5
3 1 111.9411 bmse001127 5
4 1 95.8297 bmse001127 5
5 1 95.0228 bmse001127 5
6 1 78.2712 bmse001127 5
7 1 55.6695 bmse001127 5
8 1 42.0997 bmse001127 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 bmse001127
_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 bmse001127 6
2 H 1 'Full H' 12.99 ppm bmse001127 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 bmse001127 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001127 6
2 bmse001127 6
3 bmse001127 6
4 bmse001127 6
5 bmse001127 6
6 bmse001127 6
7 bmse001127 6
8 bmse001127 6
9 bmse001127 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 178863.93 'absolute height' bmse001127 6
2 279760.69 'absolute height' bmse001127 6
3 155272.32 'absolute height' bmse001127 6
4 282717.96 'absolute height' bmse001127 6
5 292333.90 'absolute height' bmse001127 6
6 195509.40 'absolute height' bmse001127 6
7 783941.91 'absolute height' bmse001127 6
8 82192.62 'absolute height' bmse001127 6
9 89448.26 'absolute height' bmse001127 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 1 117.6228 bmse001127 6
1 2 6.8926 bmse001127 6
2 1 114.1714 bmse001127 6
2 2 6.9423 bmse001127 6
3 1 112.0316 bmse001127 6
3 2 6.9480 bmse001127 6
4 1 95.9432 bmse001127 6
4 2 5.9017 bmse001127 6
5 1 95.0372 bmse001127 6
5 2 5.9132 bmse001127 6
6 1 78.4426 bmse001127 6
6 2 5.4511 bmse001127 6
7 1 55.7213 bmse001127 6
7 2 3.7921 bmse001127 6
8 1 42.1721 bmse001127 6
8 2 2.7218 bmse001127 6
9 1 42.2144 bmse001127 6
9 2 3.2215 bmse001127 6
stop_
save_