#########################
# 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 bmse001217
_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 . . . . . . bmse001217 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 . . bmse001217 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 . . . bmse001217 1
2 . . . bmse001217 1
3 . . . bmse001217 1
4 . . . bmse001217 1
5 . . . bmse001217 1
6 . . . bmse001217 1
7 . . . bmse001217 1
8 . . . bmse001217 1
9 . . . bmse001217 1
10 . . . bmse001217 1
11 . . . bmse001217 1
12 . . . bmse001217 1
13 . . . bmse001217 1
14 . . . bmse001217 1
15 . . . bmse001217 1
16 . . . bmse001217 1
17 . . . bmse001217 1
18 . . . bmse001217 1
19 . . . bmse001217 1
20 . . . bmse001217 1
21 . . . bmse001217 1
22 . . . bmse001217 1
23 . . . bmse001217 1
24 . . . bmse001217 1
25 . . . bmse001217 1
26 . . . bmse001217 1
27 . . . bmse001217 1
28 . . . bmse001217 1
29 . . . bmse001217 1
30 . . . bmse001217 1
31 . . . bmse001217 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 . 4.57 . 'relative height' bmse001217 1
2 . 0.56 . 'relative height' bmse001217 1
3 . 2.07 . 'relative height' bmse001217 1
4 . 2.12 . 'relative height' bmse001217 1
5 . 0.59 . 'relative height' bmse001217 1
6 . 0.61 . 'relative height' bmse001217 1
7 . 0.75 . 'relative height' bmse001217 1
8 . 1.20 . 'relative height' bmse001217 1
9 . 1.24 . 'relative height' bmse001217 1
10 . 0.80 . 'relative height' bmse001217 1
11 . 0.66 . 'relative height' bmse001217 1
12 . 1.15 . 'relative height' bmse001217 1
13 . 2.75 . 'relative height' bmse001217 1
14 . 1.72 . 'relative height' bmse001217 1
15 . 1.31 . 'relative height' bmse001217 1
16 . 1.27 . 'relative height' bmse001217 1
17 . 0.89 . 'relative height' bmse001217 1
18 . 0.89 . 'relative height' bmse001217 1
19 . 1.01 . 'relative height' bmse001217 1
20 . 1.08 . 'relative height' bmse001217 1
21 . 1.24 . 'relative height' bmse001217 1
22 . 1.16 . 'relative height' bmse001217 1
23 . 0.84 . 'relative height' bmse001217 1
24 . 0.82 . 'relative height' bmse001217 1
25 . 0.84 . 'relative height' bmse001217 1
26 . 0.76 . 'relative height' bmse001217 1
27 . 0.75 . 'relative height' bmse001217 1
28 . 15.00 . 'relative height' bmse001217 1
29 . 7.74 . 'relative height' bmse001217 1
30 . 7.75 . 'relative height' bmse001217 1
31 . 0.18 . 'relative height' bmse001217 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 6.1206 . . . . . . . . . . . bmse001217 1
2 . 1 4.1366 . . . . . . . . . . . bmse001217 1
3 . 1 4.1223 . . . . . . . . . . . bmse001217 1
4 . 1 4.1081 . . . . . . . . . . . bmse001217 1
5 . 1 4.0941 . . . . . . . . . . . bmse001217 1
6 . 1 3.9339 . . . . . . . . . . . bmse001217 1
7 . 1 3.9203 . . . . . . . . . . . bmse001217 1
8 . 1 3.9144 . . . . . . . . . . . bmse001217 1
9 . 1 3.9011 . . . . . . . . . . . bmse001217 1
10 . 1 3.8945 . . . . . . . . . . . bmse001217 1
11 . 1 3.8810 . . . . . . . . . . . bmse001217 1
12 . 1 3.1415 . . . . . . . . . . . bmse001217 1
13 . 1 3.1223 . . . . . . . . . . . bmse001217 1
14 . 1 3.1032 . . . . . . . . . . . bmse001217 1
15 . 1 3.0428 . . . . . . . . . . . bmse001217 1
16 . 1 3.0392 . . . . . . . . . . . bmse001217 1
17 . 1 3.0235 . . . . . . . . . . . bmse001217 1
18 . 1 3.0197 . . . . . . . . . . . bmse001217 1
19 . 1 2.8171 . . . . . . . . . . . bmse001217 1
20 . 1 2.8037 . . . . . . . . . . . bmse001217 1
21 . 1 2.7806 . . . . . . . . . . . bmse001217 1
22 . 1 2.7673 . . . . . . . . . . . bmse001217 1
23 . 1 2.3491 . . . . . . . . . . . bmse001217 1
24 . 1 2.3469 . . . . . . . . . . . bmse001217 1
25 . 1 2.3286 . . . . . . . . . . . bmse001217 1
26 . 1 2.3127 . . . . . . . . . . . bmse001217 1
27 . 1 2.2923 . . . . . . . . . . . bmse001217 1
28 . 1 1.6684 . . . . . . . . . . . bmse001217 1
29 . 1 1.5302 . . . . . . . . . . . bmse001217 1
30 . 1 1.5159 . . . . . . . . . . . bmse001217 1
31 . 1 1.4822 . . . . . . . . . . . bmse001217 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 bmse001217
_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 . . . . . . bmse001217 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 . . bmse001217 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 . . . bmse001217 2
2 . . . bmse001217 2
3 . . . bmse001217 2
4 . . . bmse001217 2
5 . . . bmse001217 2
6 . . . bmse001217 2
7 . . . bmse001217 2
8 . . . bmse001217 2
9 . . . bmse001217 2
10 . . . bmse001217 2
11 . . . bmse001217 2
12 . . . bmse001217 2
13 . . . bmse001217 2
14 . . . bmse001217 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 . 1.74 . 'relative height' bmse001217 2
2 . 7.70 . 'relative height' bmse001217 2
3 . 5.35 . 'relative height' bmse001217 2
4 . 3.83 . 'relative height' bmse001217 2
5 . 10.20 . 'relative height' bmse001217 2
6 . 10.71 . 'relative height' bmse001217 2
7 . 11.87 . 'relative height' bmse001217 2
8 . 11.59 . 'relative height' bmse001217 2
9 . 13.82 . 'relative height' bmse001217 2
10 . 11.14 . 'relative height' bmse001217 2
11 . 5.32 . 'relative height' bmse001217 2
12 . 11.37 . 'relative height' bmse001217 2
13 . 13.28 . 'relative height' bmse001217 2
14 . 15.00 . 'relative height' bmse001217 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 . 1 183.8322 . . . . . . . . . . . bmse001217 2
2 . 1 174.1746 . . . . . . . . . . . bmse001217 2
3 . 1 170.4417 . . . . . . . . . . . bmse001217 2
4 . 1 88.9560 . . . . . . . . . . . bmse001217 2
5 . 1 87.1188 . . . . . . . . . . . bmse001217 2
6 . 1 77.4481 . . . . . . . . . . . bmse001217 2
7 . 1 74.1511 . . . . . . . . . . . bmse001217 2
8 . 1 71.7912 . . . . . . . . . . . bmse001217 2
9 . 1 51.7221 . . . . . . . . . . . bmse001217 2
10 . 1 49.4206 . . . . . . . . . . . bmse001217 2
11 . 1 42.2141 . . . . . . . . . . . bmse001217 2
12 . 1 41.7201 . . . . . . . . . . . bmse001217 2
13 . 1 20.9167 . . . . . . . . . . . bmse001217 2
14 . 1 20.2312 . . . . . . . . . . . bmse001217 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 . . . . 5 183.8322 1 . 1 1 1 BMET001217 C5 . . . bmse001217 2
2 1 . . . . 11 174.1746 1 . 1 1 1 BMET001217 C11 . . . bmse001217 2
3 1 . . . . 12 170.4417 1 . 1 1 1 BMET001217 C12 . . . bmse001217 2
4 1 . . . . 7 88.9560 1 . 1 1 1 BMET001217 C7 . . . bmse001217 2
5 1 . . . . 14 87.1188 1 . 1 1 1 BMET001217 C14 . . . bmse001217 2
6 1 . . . . 13 77.4481 1 . 1 1 1 BMET001217 C13 . . . bmse001217 2
7 1 . . . . 9 74.1511 1 . 1 1 1 BMET001217 C9 . . . bmse001217 2
8 1 . . . . 6 71.7912 1 . 1 1 1 BMET001217 C6 . . . bmse001217 2
9 1 . . . . 4 51.7221 1 . 1 1 1 BMET001217 C4 . . . bmse001217 2
10 1 . . . . 10 49.4206 1 . 1 1 1 BMET001217 C10 . . . bmse001217 2
11 1 . . . . 3 42.2141 1 . 1 1 1 BMET001217 C3 . . . bmse001217 2
12 1 . . . . 8 41.7201 1 . 1 1 1 BMET001217 C8 . . . bmse001217 2
13 1 . . . . 2 20.9167 1 . 1 1 1 BMET001217 C2 . . . bmse001217 2
14 1 . . . . 1 20.2312 1 . 1 1 1 BMET001217 C1 . . . bmse001217 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 bmse001217
_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 . . . . . . bmse001217 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 . . bmse001217 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 . . . bmse001217 3
2 . . . bmse001217 3
3 . . . bmse001217 3
4 . . . bmse001217 3
5 . . . bmse001217 3
6 . . . bmse001217 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 . 10.70 . 'relative height' bmse001217 3
2 . 13.14 . 'relative height' bmse001217 3
3 . 12.36 . 'relative height' bmse001217 3
4 . 15.00 . 'relative height' bmse001217 3
5 . 13.19 . 'relative height' bmse001217 3
6 . 12.69 . 'relative height' bmse001217 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 77.4311 . . . . . . . . . . . bmse001217 3
2 . 1 74.1340 . . . . . . . . . . . bmse001217 3
3 . 1 71.7743 . . . . . . . . . . . bmse001217 3
4 . 1 51.7040 . . . . . . . . . . . bmse001217 3
5 . 1 49.4027 . . . . . . . . . . . bmse001217 3
6 . 1 41.7008 . . . . . . . . . . . bmse001217 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 bmse001217
_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 . . . . . . bmse001217 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 . . bmse001217 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 . . . bmse001217 4
2 . . . bmse001217 4
3 . . . bmse001217 4
4 . . . bmse001217 4
5 . . . bmse001217 4
6 . . . bmse001217 4
7 . . . bmse001217 4
8 . . . bmse001217 4
9 . . . bmse001217 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 . 6.82 . 'relative height' bmse001217 4
2 . 8.14 . 'relative height' bmse001217 4
3 . 8.88 . 'relative height' bmse001217 4
4 . 12.04 . 'relative height' bmse001217 4
5 . 8.28 . 'relative height' bmse001217 4
6 . -3.52 . 'relative height' bmse001217 4
7 . 8.98 . 'relative height' bmse001217 4
8 . 10.33 . 'relative height' bmse001217 4
9 . 15.00 . 'relative height' bmse001217 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 77.4240 . . . . . . . . . . . bmse001217 4
2 . 1 74.1279 . . . . . . . . . . . bmse001217 4
3 . 1 71.7669 . . . . . . . . . . . bmse001217 4
4 . 1 51.6981 . . . . . . . . . . . bmse001217 4
5 . 1 49.3978 . . . . . . . . . . . bmse001217 4
6 . 1 42.1840 . . . . . . . . . . . bmse001217 4
7 . 1 41.6960 . . . . . . . . . . . bmse001217 4
8 . 1 20.8952 . . . . . . . . . . . bmse001217 4
9 . 1 20.2052 . . . . . . . . . . . bmse001217 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 bmse001217
_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' . . 165.00 ppm . . . . . . bmse001217 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001217 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 . . bmse001217 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 . . . bmse001217 5
2 . . . bmse001217 5
3 . . . bmse001217 5
4 . . . bmse001217 5
5 . . . bmse001217 5
6 . . . bmse001217 5
7 . . . bmse001217 5
8 . . . bmse001217 5
9 . . . bmse001217 5
10 . . . bmse001217 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 . 146450.39 . 'relative height' bmse001217 5
2 . 114789.36 . 'relative height' bmse001217 5
3 . 108642.43 . 'relative height' bmse001217 5
4 . 141485.74 . 'relative height' bmse001217 5
5 . 213080.47 . 'relative height' bmse001217 5
6 . 109725.68 . 'relative height' bmse001217 5
7 . 62979.92 . 'relative height' bmse001217 5
8 . 65195.08 . 'relative height' bmse001217 5
9 . 352669.35 . 'relative height' bmse001217 5
10 . 251262.94 . 'relative height' bmse001217 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 77.3380 . . . . . . . . . . . bmse001217 5
1 . 2 6.1141 . . . . . . . . . . . bmse001217 5
2 . 1 74.0862 . . . . . . . . . . . bmse001217 5
2 . 2 3.1250 . . . . . . . . . . . bmse001217 5
3 . 1 71.7115 . . . . . . . . . . . bmse001217 5
3 . 2 3.9175 . . . . . . . . . . . bmse001217 5
4 . 1 51.6109 . . . . . . . . . . . bmse001217 5
4 . 2 4.1162 . . . . . . . . . . . bmse001217 5
5 . 1 49.3512 . . . . . . . . . . . bmse001217 5
5 . 2 4.8391 . . . . . . . . . . . bmse001217 5
6 . 1 41.6511 . . . . . . . . . . . bmse001217 5
6 . 2 3.0296 . . . . . . . . . . . bmse001217 5
7 . 1 42.1624 . . . . . . . . . . . bmse001217 5
7 . 2 2.7937 . . . . . . . . . . . bmse001217 5
8 . 1 42.1783 . . . . . . . . . . . bmse001217 5
8 . 2 2.3188 . . . . . . . . . . . bmse001217 5
9 . 1 20.9049 . . . . . . . . . . . bmse001217 5
9 . 2 1.6728 . . . . . . . . . . . bmse001217 5
10 . 1 20.2684 . . . . . . . . . . . bmse001217 5
10 . 2 1.5292 . . . . . . . . . . . bmse001217 5
stop_
save_