#########################
# 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 bmse001105
_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 bmse001105 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 bmse001105 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001105 1
2 bmse001105 1
3 bmse001105 1
4 bmse001105 1
5 bmse001105 1
6 bmse001105 1
7 bmse001105 1
8 bmse001105 1
9 bmse001105 1
10 bmse001105 1
11 bmse001105 1
12 bmse001105 1
13 bmse001105 1
14 bmse001105 1
15 bmse001105 1
16 bmse001105 1
17 bmse001105 1
18 bmse001105 1
19 bmse001105 1
20 bmse001105 1
21 bmse001105 1
22 bmse001105 1
23 bmse001105 1
24 bmse001105 1
25 bmse001105 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 0.24 'relative height' bmse001105 1
2 0.31 'relative height' bmse001105 1
3 1.19 'relative height' bmse001105 1
4 2.86 'relative height' bmse001105 1
5 2.80 'relative height' bmse001105 1
6 1.13 'relative height' bmse001105 1
7 0.29 'relative height' bmse001105 1
8 0.24 'relative height' bmse001105 1
9 0.32 'relative height' bmse001105 1
10 0.18 'relative height' bmse001105 1
11 0.19 'relative height' bmse001105 1
12 0.55 'relative height' bmse001105 1
13 0.69 'relative height' bmse001105 1
14 1.40 'relative height' bmse001105 1
15 1.34 'relative height' bmse001105 1
16 1.90 'relative height' bmse001105 1
17 5.08 'relative height' bmse001105 1
18 4.78 'relative height' bmse001105 1
19 2.06 'relative height' bmse001105 1
20 1.55 'relative height' bmse001105 1
21 14.17 'relative height' bmse001105 1
22 15.00 'relative height' bmse001105 1
23 3.49 'relative height' bmse001105 1
24 8.97 'relative height' bmse001105 1
25 3.98 'relative height' bmse001105 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 5.3704 bmse001105 1
2 1 5.3584 bmse001105 1
3 1 5.3478 bmse001105 1
4 1 5.3366 bmse001105 1
5 1 5.3332 bmse001105 1
6 1 5.3219 bmse001105 1
7 1 5.3111 bmse001105 1
8 1 5.2994 bmse001105 1
9 1 5.2238 bmse001105 1
10 1 4.3805 bmse001105 1
11 1 4.1784 bmse001105 1
12 1 3.9224 bmse001105 1
13 1 2.3226 bmse001105 1
14 1 2.3072 bmse001105 1
15 1 2.2928 bmse001105 1
16 1 2.0240 bmse001105 1
17 1 2.0114 bmse001105 1
18 1 1.9994 bmse001105 1
19 1 1.9860 bmse001105 1
20 1 1.5808 bmse001105 1
21 1 1.2892 bmse001105 1
22 1 1.2673 bmse001105 1
23 1 0.8930 bmse001105 1
24 1 0.8795 bmse001105 1
25 1 0.8653 bmse001105 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 bmse001105
_Spectral_peak_list.ID 3
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001105 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 bmse001105 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001105 3
2 bmse001105 3
3 bmse001105 3
4 bmse001105 3
5 bmse001105 3
6 bmse001105 3
7 bmse001105 3
8 bmse001105 3
9 bmse001105 3
10 bmse001105 3
11 bmse001105 3
12 bmse001105 3
13 bmse001105 3
14 bmse001105 3
15 bmse001105 3
16 bmse001105 3
17 bmse001105 3
18 bmse001105 3
19 bmse001105 3
20 bmse001105 3
21 bmse001105 3
22 bmse001105 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 0.07 'relative height' bmse001105 3
2 1.26 'relative height' bmse001105 3
3 0.87 'relative height' bmse001105 3
4 0.05 'relative height' bmse001105 3
5 0.03 'relative height' bmse001105 3
6 0.03 'relative height' bmse001105 3
7 0.04 'relative height' bmse001105 3
8 0.06 'relative height' bmse001105 3
9 0.32 'relative height' bmse001105 3
10 0.45 'relative height' bmse001105 3
11 3.09 'relative height' bmse001105 3
12 0.69 'relative height' bmse001105 3
13 2.82 'relative height' bmse001105 3
14 2.08 'relative height' bmse001105 3
15 2.93 'relative height' bmse001105 3
16 3.10 'relative height' bmse001105 3
17 0.58 'relative height' bmse001105 3
18 3.52 'relative height' bmse001105 3
19 0.32 'relative height' bmse001105 3
20 0.62 'relative height' bmse001105 3
21 3.91 'relative height' bmse001105 3
22 3.73 'relative height' bmse001105 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 1 173.6231 bmse001105 3
2 1 129.9795 bmse001105 3
3 1 129.6477 bmse001105 3
4 1 70.5955 bmse001105 3
5 1 69.5134 bmse001105 3
6 1 66.8376 bmse001105 3
7 1 63.4417 bmse001105 3
8 1 62.7409 bmse001105 3
9 1 34.3024 bmse001105 3
10 1 34.1049 bmse001105 3
11 1 31.9282 bmse001105 3
12 1 29.8348 bmse001105 3
13 1 29.7955 bmse001105 3
14 1 29.5714 bmse001105 3
15 1 29.3603 bmse001105 3
16 1 29.3435 bmse001105 3
17 1 29.3041 bmse001105 3
18 1 27.2512 bmse001105 3
19 1 24.9540 bmse001105 3
20 1 24.8891 bmse001105 3
21 1 22.6985 bmse001105 3
22 1 14.1277 bmse001105 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 86 173.6231 1 67 1 1 1 BMET001105 C80 bmse001105 3
18 1 58 27.2512 1 39 1 1 1 BMET001105 C31 bmse001105 3
20 1 52 24.8891 1 33 1 1 1 BMET001105 C63 bmse001105 3
21 1 72 22.6985 1 53 1 1 1 BMET001105 C7 bmse001105 3
22 1 92 14.1277 1 73 1 1 1 BMET001105 C1 bmse001105 3
4 1 84 70.5955 1 65 1 1 1 BMET001105 C76 bmse001105 3
5 1 98 69.5134 1 79 1 1 1 BMET001105 C75 bmse001105 3
6 1 100 66.8376 1 81 1 1 1 BMET001105 C70 bmse001105 3
7 1 96 63.4417 1 77 1 1 1 BMET001105 C73 bmse001105 3
8 1 94 62.7409 1 75 1 1 1 BMET001105 C71 bmse001105 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 bmse001105
_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 bmse001105 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 bmse001105 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001105 4
2 bmse001105 4
3 bmse001105 4
4 bmse001105 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 15.00 'relative height' bmse001105 4
2 10.51 'relative height' bmse001105 4
3 0.79 'relative height' bmse001105 4
4 0.43 'relative height' bmse001105 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 1 129.9861 bmse001105 4
2 1 129.6482 bmse001105 4
3 1 70.5628 bmse001105 4
4 1 69.5541 bmse001105 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 bmse001105
_Spectral_peak_list.ID 5
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001105 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 bmse001105 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001105 5
2 bmse001105 5
3 bmse001105 5
4 bmse001105 5
5 bmse001105 5
6 bmse001105 5
7 bmse001105 5
8 bmse001105 5
9 bmse001105 5
10 bmse001105 5
11 bmse001105 5
12 bmse001105 5
13 bmse001105 5
14 bmse001105 5
15 bmse001105 5
16 bmse001105 5
17 bmse001105 5
18 bmse001105 5
19 bmse001105 5
20 bmse001105 5
21 bmse001105 5
22 bmse001105 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 4.24 'relative height' bmse001105 5
2 3.29 'relative height' bmse001105 5
3 0.28 'relative height' bmse001105 5
4 0.18 'relative height' bmse001105 5
5 -0.18 'relative height' bmse001105 5
6 -0.22 'relative height' bmse001105 5
7 -0.37 'relative height' bmse001105 5
8 -1.78 'relative height' bmse001105 5
9 -2.45 'relative height' bmse001105 5
10 -6.69 'relative height' bmse001105 5
11 -2.39 'relative height' bmse001105 5
12 -9.86 'relative height' bmse001105 5
13 -5.45 'relative height' bmse001105 5
14 -7.87 'relative height' bmse001105 5
15 -8.86 'relative height' bmse001105 5
16 -1.89 'relative height' bmse001105 5
17 -1.65 'relative height' bmse001105 5
18 -15.00 'relative height' bmse001105 5
19 -1.48 'relative height' bmse001105 5
20 -3.05 'relative height' bmse001105 5
21 -12.02 'relative height' bmse001105 5
22 12.25 'relative height' bmse001105 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 1 129.9778 bmse001105 5
2 1 129.6381 bmse001105 5
3 1 70.5371 bmse001105 5
4 1 69.5412 bmse001105 5
5 1 66.7935 bmse001105 5
6 1 63.4500 bmse001105 5
7 1 62.7262 bmse001105 5
8 1 34.3019 bmse001105 5
9 1 34.1050 bmse001105 5
10 1 31.9285 bmse001105 5
11 1 29.8354 bmse001105 5
12 1 29.7954 bmse001105 5
13 1 29.5714 bmse001105 5
14 1 29.3607 bmse001105 5
15 1 29.3455 bmse001105 5
16 1 29.3041 bmse001105 5
17 1 29.2383 bmse001105 5
18 1 27.2512 bmse001105 5
19 1 24.9530 bmse001105 5
20 1 24.8890 bmse001105 5
21 1 22.6983 bmse001105 5
22 1 14.1277 bmse001105 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 bmse001105
_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 bmse001105 6
2 H 1 'Full H' 12.99 ppm bmse001105 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 bmse001105 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001105 6
2 bmse001105 6
3 bmse001105 6
4 bmse001105 6
5 bmse001105 6
6 bmse001105 6
7 bmse001105 6
8 bmse001105 6
9 bmse001105 6
10 bmse001105 6
11 bmse001105 6
12 bmse001105 6
13 bmse001105 6
14 bmse001105 6
15 bmse001105 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 402313.47 'absolute height' bmse001105 6
2 78944.44 'absolute height' bmse001105 6
3 18263.27 'absolute height' bmse001105 6
4 60299.66 'absolute height' bmse001105 6
5 95961.71 'absolute height' bmse001105 6
6 64372.91 'absolute height' bmse001105 6
7 61688.64 'absolute height' bmse001105 6
8 236320.56 'absolute height' bmse001105 6
9 712786.32 'absolute height' bmse001105 6
10 215040.79 'absolute height' bmse001105 6
11 228772.74 'absolute height' bmse001105 6
12 140288.09 'absolute height' bmse001105 6
13 466094.91 'absolute height' bmse001105 6
14 1333978.01 'absolute height' bmse001105 6
15 293365.58 'absolute height' bmse001105 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 1 129.8346 bmse001105 6
1 2 5.3375 bmse001105 6
2 1 70.4322 bmse001105 6
2 2 5.2154 bmse001105 6
3 1 69.4260 bmse001105 6
3 2 3.9144 bmse001105 6
4 1 66.7687 bmse001105 6
4 2 3.9617 bmse001105 6
5 1 63.4922 bmse001105 6
5 2 3.9199 bmse001105 6
6 1 62.7182 bmse001105 6
6 2 4.1762 bmse001105 6
7 1 62.6150 bmse001105 6
7 2 4.3935 bmse001105 6
8 1 34.0087 bmse001105 6
8 2 2.2965 bmse001105 6
9 1 27.2070 bmse001105 6
9 2 2.0050 bmse001105 6
10 1 31.8608 bmse001105 6
10 2 1.2624 bmse001105 6
11 1 24.7409 bmse001105 6
11 2 1.5869 bmse001105 6
12 1 22.7521 bmse001105 6
12 2 1.2871 bmse001105 6
13 1 29.7527 bmse001105 6
13 2 1.3174 bmse001105 6
14 1 29.2754 bmse001105 6
14 2 1.2789 bmse001105 6
15 1 14.1206 bmse001105 6
15 2 0.8828 bmse001105 6
stop_
save_