#########################
# 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 bmse001301
_Spectral_peak_list.ID 1
_Spectral_peak_list.Name .
_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.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 1H'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001301 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001301 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001301 1
2 . . . bmse001301 1
3 . . . bmse001301 1
4 . . . bmse001301 1
5 . . . bmse001301 1
6 . . . bmse001301 1
7 . . . bmse001301 1
8 . . . bmse001301 1
9 . . . bmse001301 1
10 . . . bmse001301 1
11 . . . bmse001301 1
12 . . . bmse001301 1
13 . . . bmse001301 1
14 . . . bmse001301 1
15 . . . bmse001301 1
16 . . . bmse001301 1
17 . . . bmse001301 1
18 . . . bmse001301 1
19 . . . bmse001301 1
20 . . . bmse001301 1
21 . . . bmse001301 1
22 . . . bmse001301 1
23 . . . bmse001301 1
24 . . . bmse001301 1
25 . . . bmse001301 1
26 . . . bmse001301 1
27 . . . bmse001301 1
28 . . . bmse001301 1
29 . . . bmse001301 1
30 . . . bmse001301 1
31 . . . bmse001301 1
32 . . . bmse001301 1
33 . . . bmse001301 1
34 . . . bmse001301 1
35 . . . bmse001301 1
36 . . . bmse001301 1
37 . . . bmse001301 1
38 . . . bmse001301 1
39 . . . bmse001301 1
40 . . . bmse001301 1
41 . . . bmse001301 1
42 . . . bmse001301 1
43 . . . bmse001301 1
44 . . . bmse001301 1
45 . . . bmse001301 1
46 . . . bmse001301 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 3.03 . 'relative height' bmse001301 1
2 . 4.75 . 'relative height' bmse001301 1
3 . 4.42 . 'relative height' bmse001301 1
4 . 2.80 . 'relative height' bmse001301 1
5 . 1.24 . 'relative height' bmse001301 1
6 . 4.46 . 'relative height' bmse001301 1
7 . 3.89 . 'relative height' bmse001301 1
8 . 1.20 . 'relative height' bmse001301 1
9 . 1.03 . 'relative height' bmse001301 1
10 . 1.60 . 'relative height' bmse001301 1
11 . 2.85 . 'relative height' bmse001301 1
12 . 3.85 . 'relative height' bmse001301 1
13 . 2.67 . 'relative height' bmse001301 1
14 . 1.33 . 'relative height' bmse001301 1
15 . 2.81 . 'relative height' bmse001301 1
16 . 4.71 . 'relative height' bmse001301 1
17 . 3.13 . 'relative height' bmse001301 1
18 . 2.04 . 'relative height' bmse001301 1
19 . 2.20 . 'relative height' bmse001301 1
20 . 1.98 . 'relative height' bmse001301 1
21 . 0.68 . 'relative height' bmse001301 1
22 . 0.44 . 'relative height' bmse001301 1
23 . 2.15 . 'relative height' bmse001301 1
24 . 1.23 . 'relative height' bmse001301 1
25 . 1.24 . 'relative height' bmse001301 1
26 . 2.95 . 'relative height' bmse001301 1
27 . 1.94 . 'relative height' bmse001301 1
28 . 2.36 . 'relative height' bmse001301 1
29 . 1.04 . 'relative height' bmse001301 1
30 . 1.04 . 'relative height' bmse001301 1
31 . 0.35 . 'relative height' bmse001301 1
32 . 1.11 . 'relative height' bmse001301 1
33 . 1.31 . 'relative height' bmse001301 1
34 . 2.33 . 'relative height' bmse001301 1
35 . 4.59 . 'relative height' bmse001301 1
36 . 3.51 . 'relative height' bmse001301 1
37 . 3.87 . 'relative height' bmse001301 1
38 . 1.29 . 'relative height' bmse001301 1
39 . 2.33 . 'relative height' bmse001301 1
40 . 0.46 . 'relative height' bmse001301 1
41 . 1.32 . 'relative height' bmse001301 1
42 . 0.36 . 'relative height' bmse001301 1
43 . 6.96 . 'relative height' bmse001301 1
44 . 15.00 . 'relative height' bmse001301 1
45 . 1.37 . 'relative height' bmse001301 1
46 . 5.45 . 'relative height' bmse001301 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 6.7050 . . . . . . . . . . . bmse001301 1
2 . 1 6.7004 . . . . . . . . . . . bmse001301 1
3 . 1 6.6860 . . . . . . . . . . . bmse001301 1
4 . 1 6.6813 . . . . . . . . . . . bmse001301 1
5 . 1 6.5206 . . . . . . . . . . . bmse001301 1
6 . 1 6.5149 . . . . . . . . . . . bmse001301 1
7 . 1 6.5107 . . . . . . . . . . . bmse001301 1
8 . 1 6.5050 . . . . . . . . . . . bmse001301 1
9 . 1 4.9055 . . . . . . . . . . . bmse001301 1
10 . 1 3.3134 . . . . . . . . . . . bmse001301 1
11 . 1 3.3102 . . . . . . . . . . . bmse001301 1
12 . 1 3.3069 . . . . . . . . . . . bmse001301 1
13 . 1 3.3037 . . . . . . . . . . . bmse001301 1
14 . 1 3.3004 . . . . . . . . . . . bmse001301 1
15 . 1 2.7865 . . . . . . . . . . . bmse001301 1
16 . 1 2.7719 . . . . . . . . . . . bmse001301 1
17 . 1 2.7571 . . . . . . . . . . . bmse001301 1
18 . 1 2.7513 . . . . . . . . . . . bmse001301 1
19 . 1 2.7358 . . . . . . . . . . . bmse001301 1
20 . 1 2.7200 . . . . . . . . . . . bmse001301 1
21 . 1 1.6613 . . . . . . . . . . . bmse001301 1
22 . 1 1.6545 . . . . . . . . . . . bmse001301 1
23 . 1 1.6466 . . . . . . . . . . . bmse001301 1
24 . 1 1.6420 . . . . . . . . . . . bmse001301 1
25 . 1 1.6397 . . . . . . . . . . . bmse001301 1
26 . 1 1.6316 . . . . . . . . . . . bmse001301 1
27 . 1 1.6274 . . . . . . . . . . . bmse001301 1
28 . 1 1.6169 . . . . . . . . . . . bmse001301 1
29 . 1 1.6093 . . . . . . . . . . . bmse001301 1
30 . 1 1.6016 . . . . . . . . . . . bmse001301 1
31 . 1 1.5945 . . . . . . . . . . . bmse001301 1
32 . 1 1.4221 . . . . . . . . . . . bmse001301 1
33 . 1 1.4197 . . . . . . . . . . . bmse001301 1
34 . 1 1.4113 . . . . . . . . . . . bmse001301 1
35 . 1 1.4053 . . . . . . . . . . . bmse001301 1
36 . 1 1.3976 . . . . . . . . . . . bmse001301 1
37 . 1 1.3916 . . . . . . . . . . . bmse001301 1
38 . 1 1.3811 . . . . . . . . . . . bmse001301 1
39 . 1 1.3772 . . . . . . . . . . . bmse001301 1
40 . 1 1.3664 . . . . . . . . . . . bmse001301 1
41 . 1 1.3624 . . . . . . . . . . . bmse001301 1
42 . 1 1.3477 . . . . . . . . . . . bmse001301 1
43 . 1 0.9473 . . . . . . . . . . . bmse001301 1
44 . 1 0.9328 . . . . . . . . . . . bmse001301 1
45 . 1 0.9231 . . . . . . . . . . . bmse001301 1
46 . 1 0.9179 . . . . . . . . . . . bmse001301 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 bmse001301
_Spectral_peak_list.ID 2
_Spectral_peak_list.Name .
_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.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001301 2
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001301 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001301 2
2 . . . bmse001301 2
3 . . . bmse001301 2
4 . . . bmse001301 2
5 . . . bmse001301 2
6 . . . bmse001301 2
7 . . . bmse001301 2
8 . . . bmse001301 2
9 . . . bmse001301 2
10 . . . bmse001301 2
11 . . . bmse001301 2
12 . . . bmse001301 2
13 . . . bmse001301 2
14 . . . bmse001301 2
15 . . . bmse001301 2
16 . . . bmse001301 2
17 . . . bmse001301 2
18 . . . bmse001301 2
19 . . . bmse001301 2
20 . . . bmse001301 2
21 . . . bmse001301 2
22 . . . bmse001301 2
23 . . . bmse001301 2
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 0.20 . 'relative height' bmse001301 2
2 . 0.20 . 'relative height' bmse001301 2
3 . 0.15 . 'relative height' bmse001301 2
4 . 0.20 . 'relative height' bmse001301 2
5 . 0.20 . 'relative height' bmse001301 2
6 . 0.19 . 'relative height' bmse001301 2
7 . 0.19 . 'relative height' bmse001301 2
8 . 0.15 . 'relative height' bmse001301 2
9 . 0.20 . 'relative height' bmse001301 2
10 . 0.29 . 'relative height' bmse001301 2
11 . 0.30 . 'relative height' bmse001301 2
12 . 0.15 . 'relative height' bmse001301 2
13 . 0.32 . 'relative height' bmse001301 2
14 . 0.32 . 'relative height' bmse001301 2
15 . 0.38 . 'relative height' bmse001301 2
16 . 0.41 . 'relative height' bmse001301 2
17 . 0.38 . 'relative height' bmse001301 2
18 . 0.33 . 'relative height' bmse001301 2
19 . 0.44 . 'relative height' bmse001301 2
20 . 0.44 . 'relative height' bmse001301 2
21 . 0.47 . 'relative height' bmse001301 2
22 . 0.44 . 'relative height' bmse001301 2
23 . 0.38 . 'relative height' bmse001301 2
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 206.4246 . . . . . . . . . . . bmse001301 2
2 . 1 165.0780 . . . . . . . . . . . bmse001301 2
3 . 1 165.0337 . . . . . . . . . . . bmse001301 2
4 . 1 164.8744 . . . . . . . . . . . bmse001301 2
5 . 1 156.3680 . . . . . . . . . . . bmse001301 2
6 . 1 150.8288 . . . . . . . . . . . bmse001301 2
7 . 1 145.9406 . . . . . . . . . . . bmse001301 2
8 . 1 142.7340 . . . . . . . . . . . bmse001301 2
9 . 1 137.7678 . . . . . . . . . . . bmse001301 2
10 . 1 114.4700 . . . . . . . . . . . bmse001301 2
11 . 1 112.9323 . . . . . . . . . . . bmse001301 2
12 . 1 111.4842 . . . . . . . . . . . bmse001301 2
13 . 1 108.5849 . . . . . . . . . . . bmse001301 2
14 . 1 106.4387 . . . . . . . . . . . bmse001301 2
15 . 1 43.0062 . . . . . . . . . . . bmse001301 2
16 . 1 32.8540 . . . . . . . . . . . bmse001301 2
17 . 1 31.6695 . . . . . . . . . . . bmse001301 2
18 . 1 30.9195 . . . . . . . . . . . bmse001301 2
19 . 1 27.2229 . . . . . . . . . . . bmse001301 2
20 . 1 23.6263 . . . . . . . . . . . bmse001301 2
21 . 1 23.1852 . . . . . . . . . . . bmse001301 2
22 . 1 14.4295 . . . . . . . . . . . bmse001301 2
23 . 1 14.2887 . . . . . . . . . . . bmse001301 2
stop_
loop_
_Assigned_spectral_transition.Spectral_transition_ID
_Assigned_spectral_transition.Spectral_dim_ID
_Assigned_spectral_transition.Contribution_fractional_val
_Assigned_spectral_transition.Peak_ID
_Assigned_spectral_transition.Set_ID
_Assigned_spectral_transition.Magnetization_linkage_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.Figure_of_merit
_Assigned_spectral_transition.Resonance_ID
_Assigned_spectral_transition.Details
_Assigned_spectral_transition.Entry_ID
_Assigned_spectral_transition.Spectral_peak_list_ID
1 1 . . . . 18 206.4246 1 . 1 1 1 BMET001301 C18 . . . bmse001301 2
2 1 . . . . 16 165.0780 1 . 1 1 1 BMET001301 C16 . . . bmse001301 2
3 1 . . . . 23 165.0337 1 . 1 1 1 BMET001301 C23 . . . bmse001301 2
5 1 . . . . 15 156.3680 1 . 1 1 1 BMET001301 C15 . . . bmse001301 2
9 1 . . . . 14 137.7678 1 . 1 1 1 BMET001301 C14 . . . bmse001301 2
10 1 . . . . 10 114.4700 1 . 1 1 1 BMET001301 C10 . . . bmse001301 2
11 1 . . . . 11 112.9323 1 . 1 1 1 BMET001301 C11 . . . bmse001301 2
12 1 . . . . 17 111.4842 1 . 1 1 1 BMET001301 C17 . . . bmse001301 2
13 1 . . . . 12 108.5849 1 . 1 1 1 BMET001301 C12 . . . bmse001301 2
14 1 . . . . 13 106.4387 1 . 1 1 1 BMET001301 C13 . . . bmse001301 2
15 1 . . . . 9 43.0062 1 . 1 1 1 BMET001301 C9 . . . bmse001301 2
16 1 . . . . 5 32.8540 1 . 1 1 1 BMET001301 C5 . . . bmse001301 2
17 1 . . . . 6 31.6695 1 . 1 1 1 BMET001301 C6 . . . bmse001301 2
18 1 . . . . 8 30.9195 1 . 1 1 1 BMET001301 C8 . . . bmse001301 2
19 1 . . . . 7 27.2229 1 . 1 1 1 BMET001301 C7 . . . bmse001301 2
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 bmse001301
_Spectral_peak_list.ID 3
_Spectral_peak_list.Name .
_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.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001301 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001301 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001301 3
2 . . . bmse001301 3
3 . . . bmse001301 3
4 . . . bmse001301 3
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 14.35 . 'relative height' bmse001301 3
2 . 15.00 . 'relative height' bmse001301 3
3 . 14.77 . 'relative height' bmse001301 3
4 . 13.61 . 'relative height' bmse001301 3
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 114.2454 . . . . . . . . . . . bmse001301 3
2 . 1 112.7065 . . . . . . . . . . . bmse001301 3
3 . 1 108.3577 . . . . . . . . . . . bmse001301 3
4 . 1 106.2118 . . . . . . . . . . . bmse001301 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 bmse001301
_Spectral_peak_list.ID 4
_Spectral_peak_list.Name .
_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.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001301 4
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001301 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001301 4
2 . . . bmse001301 4
3 . . . bmse001301 4
4 . . . bmse001301 4
5 . . . bmse001301 4
6 . . . bmse001301 4
7 . . . bmse001301 4
8 . . . bmse001301 4
9 . . . bmse001301 4
10 . . . bmse001301 4
11 . . . bmse001301 4
12 . . . bmse001301 4
13 . . . bmse001301 4
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 7.95 . 'relative height' bmse001301 4
2 . 8.89 . 'relative height' bmse001301 4
3 . 8.48 . 'relative height' bmse001301 4
4 . 7.35 . 'relative height' bmse001301 4
5 . -14.80 . 'relative height' bmse001301 4
6 . -12.30 . 'relative height' bmse001301 4
7 . -12.06 . 'relative height' bmse001301 4
8 . -11.26 . 'relative height' bmse001301 4
9 . -14.30 . 'relative height' bmse001301 4
10 . -12.30 . 'relative height' bmse001301 4
11 . -15.00 . 'relative height' bmse001301 4
12 . 8.49 . 'relative height' bmse001301 4
13 . 13.44 . 'relative height' bmse001301 4
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 114.2491 . . . . . . . . . . . bmse001301 4
2 . 1 112.7101 . . . . . . . . . . . bmse001301 4
3 . 1 108.3604 . . . . . . . . . . . bmse001301 4
4 . 1 106.2144 . . . . . . . . . . . bmse001301 4
5 . 1 42.7863 . . . . . . . . . . . bmse001301 4
6 . 1 32.6334 . . . . . . . . . . . bmse001301 4
7 . 1 31.4486 . . . . . . . . . . . bmse001301 4
8 . 1 30.6977 . . . . . . . . . . . bmse001301 4
9 . 1 27.0038 . . . . . . . . . . . bmse001301 4
10 . 1 23.4053 . . . . . . . . . . . bmse001301 4
11 . 1 22.9643 . . . . . . . . . . . bmse001301 4
12 . 1 14.2103 . . . . . . . . . . . bmse001301 4
13 . 1 14.0683 . . . . . . . . . . . bmse001301 4
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 bmse001301
_Spectral_peak_list.ID 5
_Spectral_peak_list.Name .
_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.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C, F2: 1H'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001301 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001301 5
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001301 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001301 5
2 . . . bmse001301 5
3 . . . bmse001301 5
4 . . . bmse001301 5
5 . . . bmse001301 5
6 . . . bmse001301 5
7 . . . bmse001301 5
8 . . . bmse001301 5
9 . . . bmse001301 5
10 . . . bmse001301 5
11 . . . bmse001301 5
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 151528.49 . 'relative height' bmse001301 5
2 . 163223.54 . 'relative height' bmse001301 5
3 . 197938.28 . 'relative height' bmse001301 5
4 . 231166.48 . 'relative height' bmse001301 5
5 . 195341.05 . 'relative height' bmse001301 5
6 . 274120.11 . 'relative height' bmse001301 5
7 . 208529.23 . 'relative height' bmse001301 5
8 . 177491.97 . 'relative height' bmse001301 5
9 . 133405.20 . 'relative height' bmse001301 5
10 . 220612.45 . 'relative height' bmse001301 5
11 . 297101.08 . 'relative height' bmse001301 5
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 114.2453 . . . . . . . . . . . bmse001301 5
1 . 2 6.5052 . . . . . . . . . . . bmse001301 5
2 . 1 112.7085 . . . . . . . . . . . bmse001301 5
2 . 2 6.6836 . . . . . . . . . . . bmse001301 5
3 . 1 108.3409 . . . . . . . . . . . bmse001301 5
3 . 2 6.7042 . . . . . . . . . . . bmse001301 5
4 . 1 106.2380 . . . . . . . . . . . bmse001301 5
4 . 2 6.5166 . . . . . . . . . . . bmse001301 5
5 . 1 42.6401 . . . . . . . . . . . bmse001301 5
5 . 2 2.7760 . . . . . . . . . . . bmse001301 5
6 . 1 30.6451 . . . . . . . . . . . bmse001301 5
6 . 2 2.7329 . . . . . . . . . . . bmse001301 5
7 . 1 32.5024 . . . . . . . . . . . bmse001301 5
7 . 2 1.4030 . . . . . . . . . . . bmse001301 5
8 . 1 31.3416 . . . . . . . . . . . bmse001301 5
8 . 2 1.6225 . . . . . . . . . . . bmse001301 5
9 . 1 26.9306 . . . . . . . . . . . bmse001301 5
9 . 2 1.6398 . . . . . . . . . . . bmse001301 5
10 . 1 23.1386 . . . . . . . . . . . bmse001301 5
10 . 2 1.3987 . . . . . . . . . . . bmse001301 5
11 . 1 14.0844 . . . . . . . . . . . bmse001301 5
11 . 2 0.9425 . . . . . . . . . . . bmse001301 5
stop_
save_