#########################
# 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 bmse001276
_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.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 . . . . . . bmse001276 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 . . bmse001276 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 . . . bmse001276 1
2 . . . bmse001276 1
3 . . . bmse001276 1
4 . . . bmse001276 1
5 . . . bmse001276 1
6 . . . bmse001276 1
7 . . . bmse001276 1
8 . . . bmse001276 1
9 . . . bmse001276 1
10 . . . bmse001276 1
11 . . . bmse001276 1
12 . . . bmse001276 1
13 . . . bmse001276 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 . 3.90 . 'relative height' bmse001276 1
2 . 4.92 . 'relative height' bmse001276 1
3 . 3.84 . 'relative height' bmse001276 1
4 . 6.44 . 'relative height' bmse001276 1
5 . 10.38 . 'relative height' bmse001276 1
6 . 7.10 . 'relative height' bmse001276 1
7 . 7.71 . 'relative height' bmse001276 1
8 . 7.43 . 'relative height' bmse001276 1
9 . 15.00 . 'relative height' bmse001276 1
10 . 8.00 . 'relative height' bmse001276 1
11 . 8.31 . 'relative height' bmse001276 1
12 . 8.35 . 'relative height' bmse001276 1
13 . 8.22 . 'relative height' bmse001276 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 7.4332 . . . . . . . . . . . bmse001276 1
2 . 1 7.4288 . . . . . . . . . . . bmse001276 1
3 . 1 7.4166 . . . . . . . . . . . bmse001276 1
4 . 1 7.4122 . . . . . . . . . . . bmse001276 1
5 . 1 7.4033 . . . . . . . . . . . bmse001276 1
6 . 1 7.3991 . . . . . . . . . . . bmse001276 1
7 . 1 6.8994 . . . . . . . . . . . bmse001276 1
8 . 1 6.8829 . . . . . . . . . . . bmse001276 1
9 . 1 6.6781 . . . . . . . . . . . bmse001276 1
10 . 1 6.4457 . . . . . . . . . . . bmse001276 1
11 . 1 6.4418 . . . . . . . . . . . bmse001276 1
12 . 1 6.1899 . . . . . . . . . . . bmse001276 1
13 . 1 6.1861 . . . . . . . . . . . bmse001276 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 bmse001276
_Spectral_peak_list.ID 2
_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 . . . . . . bmse001276 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 . . bmse001276 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 . . . bmse001276 2
2 . . . bmse001276 2
3 . . . bmse001276 2
4 . . . bmse001276 2
5 . . . bmse001276 2
6 . . . bmse001276 2
7 . . . bmse001276 2
8 . . . bmse001276 2
9 . . . bmse001276 2
10 . . . bmse001276 2
11 . . . bmse001276 2
12 . . . bmse001276 2
13 . . . bmse001276 2
14 . . . bmse001276 2
15 . . . bmse001276 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 . 0.33 . 'relative height' bmse001276 2
2 . 0.32 . 'relative height' bmse001276 2
3 . 0.33 . 'relative height' bmse001276 2
4 . 0.37 . 'relative height' bmse001276 2
5 . 0.38 . 'relative height' bmse001276 2
6 . 0.41 . 'relative height' bmse001276 2
7 . 0.54 . 'relative height' bmse001276 2
8 . 0.44 . 'relative height' bmse001276 2
9 . 0.48 . 'relative height' bmse001276 2
10 . 0.51 . 'relative height' bmse001276 2
11 . 0.52 . 'relative height' bmse001276 2
12 . 0.36 . 'relative height' bmse001276 2
13 . 0.41 . 'relative height' bmse001276 2
14 . 0.34 . 'relative height' bmse001276 2
15 . 0.45 . 'relative height' bmse001276 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 . 1 181.6610 . . . . . . . . . . . bmse001276 2
2 . 1 164.3292 . . . . . . . . . . . bmse001276 2
3 . 1 163.8808 . . . . . . . . . . . bmse001276 2
4 . 1 161.4904 . . . . . . . . . . . bmse001276 2
5 . 1 157.3156 . . . . . . . . . . . bmse001276 2
6 . 1 149.7881 . . . . . . . . . . . bmse001276 2
7 . 1 145.7690 . . . . . . . . . . . bmse001276 2
8 . 1 121.4498 . . . . . . . . . . . bmse001276 2
9 . 1 119.0148 . . . . . . . . . . . bmse001276 2
10 . 1 116.0162 . . . . . . . . . . . bmse001276 2
11 . 1 113.3309 . . . . . . . . . . . bmse001276 2
12 . 1 103.6391 . . . . . . . . . . . bmse001276 2
13 . 1 102.8435 . . . . . . . . . . . bmse001276 2
14 . 1 98.8793 . . . . . . . . . . . bmse001276 2
15 . 1 93.8813 . . . . . . . . . . . bmse001276 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 . . . . 12 181.6610 1 . 1 1 1 BMET001276 C12 . . . bmse001276 2
2 1 . . . . 8 164.3292 1 . 1 1 1 BMET001276 C8 . . . bmse001276 2
3 1 . . . . 13 163.8808 1 . 1 1 1 BMET001276 C13 . . . bmse001276 2
4 1 . . . . 14 161.4904 1 . 1 1 1 BMET001276 C14 . . . bmse001276 2
5 1 . . . . 11 157.3156 1 . 1 1 1 BMET001276 C11 . . . bmse001276 2
6 1 . . . . 10 149.7881 1 . 1 1 1 BMET001276 C10 . . . bmse001276 2
7 1 . . . . 9 145.7690 1 . 1 1 1 BMET001276 C9 . . . bmse001276 2
8 1 . . . . 7 121.4498 1 . 1 1 1 BMET001276 C7 . . . bmse001276 2
9 1 . . . . 2 119.0148 1 . 1 1 1 BMET001276 C2 . . . bmse001276 2
10 1 . . . . 1 116.0162 1 . 1 1 1 BMET001276 C1 . . . bmse001276 2
11 1 . . . . 3 113.3309 1 . 1 1 1 BMET001276 C3 . . . bmse001276 2
12 1 . . . . 6 103.6391 1 . 1 1 1 BMET001276 C6 . . . bmse001276 2
13 1 . . . . 15 102.8435 1 . 1 1 1 BMET001276 C15 . . . bmse001276 2
14 1 . . . . 5 98.8793 1 . 1 1 1 BMET001276 C5 . . . bmse001276 2
15 1 . . . . 4 93.8813 1 . 1 1 1 BMET001276 C4 . . . bmse001276 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 bmse001276
_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 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 . . . . . . bmse001276 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 . . bmse001276 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 . . . bmse001276 3
2 . . . bmse001276 3
3 . . . bmse001276 3
4 . . . bmse001276 3
5 . . . bmse001276 3
6 . . . bmse001276 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 . 13.52 . 'relative height' bmse001276 3
2 . 14.73 . 'relative height' bmse001276 3
3 . 15.00 . 'relative height' bmse001276 3
4 . 11.67 . 'relative height' bmse001276 3
5 . 11.56 . 'relative height' bmse001276 3
6 . 12.25 . 'relative height' bmse001276 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 . 1 118.7680 . . . . . . . . . . . bmse001276 3
2 . 1 115.7688 . . . . . . . . . . . bmse001276 3
3 . 1 113.0829 . . . . . . . . . . . bmse001276 3
4 . 1 102.5954 . . . . . . . . . . . bmse001276 3
5 . 1 98.6308 . . . . . . . . . . . bmse001276 3
6 . 1 93.6329 . . . . . . . . . . . bmse001276 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 bmse001276
_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 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 . . . . . . bmse001276 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 . . bmse001276 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 . . . bmse001276 4
2 . . . bmse001276 4
3 . . . bmse001276 4
4 . . . bmse001276 4
5 . . . bmse001276 4
6 . . . bmse001276 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 . 12.82 . 'relative height' bmse001276 4
2 . 14.68 . 'relative height' bmse001276 4
3 . 15.00 . 'relative height' bmse001276 4
4 . 10.79 . 'relative height' bmse001276 4
5 . 10.22 . 'relative height' bmse001276 4
6 . 11.20 . 'relative height' bmse001276 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 . 1 118.7654 . . . . . . . . . . . bmse001276 4
2 . 1 115.7665 . . . . . . . . . . . bmse001276 4
3 . 1 113.0799 . . . . . . . . . . . bmse001276 4
4 . 1 102.5931 . . . . . . . . . . . bmse001276 4
5 . 1 98.6285 . . . . . . . . . . . bmse001276 4
6 . 1 93.6312 . . . . . . . . . . . bmse001276 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 bmse001276
_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 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' . . 165.64 ppm . . . . . . bmse001276 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001276 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 . . bmse001276 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 . . . bmse001276 5
2 . . . bmse001276 5
3 . . . bmse001276 5
4 . . . bmse001276 5
5 . . . bmse001276 5
6 . . . bmse001276 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 . 149093.44 . 'relative height' bmse001276 5
2 . 220236.21 . 'relative height' bmse001276 5
3 . 168092.75 . 'relative height' bmse001276 5
4 . 233624.19 . 'relative height' bmse001276 5
5 . 147344.54 . 'relative height' bmse001276 5
6 . 160414.55 . 'relative height' bmse001276 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 . 1 118.7726 . . . . . . . . . . . bmse001276 5
1 . 2 7.4258 . . . . . . . . . . . bmse001276 5
2 . 1 112.9802 . . . . . . . . . . . bmse001276 5
2 . 2 7.4073 . . . . . . . . . . . bmse001276 5
3 . 1 115.7301 . . . . . . . . . . . bmse001276 5
3 . 2 6.8991 . . . . . . . . . . . bmse001276 5
4 . 1 102.5072 . . . . . . . . . . . bmse001276 5
4 . 2 6.6840 . . . . . . . . . . . bmse001276 5
5 . 1 98.5286 . . . . . . . . . . . bmse001276 5
5 . 2 6.2018 . . . . . . . . . . . bmse001276 5
6 . 1 93.5554 . . . . . . . . . . . bmse001276 5
6 . 2 6.4540 . . . . . . . . . . . bmse001276 5
stop_
save_