#########################
# 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 bmse001329
_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 2
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_2
_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_1
_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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 1
2 . . . bmse001329 1
3 . . . bmse001329 1
4 . . . bmse001329 1
5 . . . bmse001329 1
6 . . . bmse001329 1
7 . . . bmse001329 1
8 . . . bmse001329 1
9 . . . bmse001329 1
10 . . . bmse001329 1
11 . . . bmse001329 1
12 . . . bmse001329 1
13 . . . bmse001329 1
14 . . . bmse001329 1
15 . . . bmse001329 1
16 . . . bmse001329 1
17 . . . bmse001329 1
18 . . . bmse001329 1
19 . . . bmse001329 1
20 . . . bmse001329 1
21 . . . bmse001329 1
22 . . . bmse001329 1
23 . . . bmse001329 1
24 . . . bmse001329 1
25 . . . bmse001329 1
26 . . . bmse001329 1
27 . . . bmse001329 1
28 . . . bmse001329 1
29 . . . bmse001329 1
30 . . . bmse001329 1
31 . . . bmse001329 1
32 . . . bmse001329 1
33 . . . bmse001329 1
34 . . . bmse001329 1
35 . . . bmse001329 1
36 . . . bmse001329 1
37 . . . bmse001329 1
38 . . . bmse001329 1
39 . . . bmse001329 1
40 . . . bmse001329 1
41 . . . bmse001329 1
42 . . . bmse001329 1
43 . . . bmse001329 1
44 . . . bmse001329 1
45 . . . bmse001329 1
46 . . . bmse001329 1
47 . . . bmse001329 1
48 . . . bmse001329 1
49 . . . bmse001329 1
50 . . . bmse001329 1
51 . . . bmse001329 1
52 . . . bmse001329 1
53 . . . bmse001329 1
54 . . . bmse001329 1
55 . . . bmse001329 1
56 . . . bmse001329 1
57 . . . bmse001329 1
58 . . . bmse001329 1
59 . . . bmse001329 1
60 . . . bmse001329 1
61 . . . bmse001329 1
62 . . . bmse001329 1
63 . . . bmse001329 1
64 . . . bmse001329 1
65 . . . bmse001329 1
66 . . . bmse001329 1
67 . . . bmse001329 1
68 . . . bmse001329 1
69 . . . bmse001329 1
70 . . . bmse001329 1
71 . . . bmse001329 1
72 . . . bmse001329 1
73 . . . bmse001329 1
74 . . . bmse001329 1
75 . . . bmse001329 1
76 . . . bmse001329 1
77 . . . bmse001329 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 . 0.931664 . 'relative height' bmse001329 1
2 . 0.9876938 . 'relative height' bmse001329 1
3 . 1.404533 . 'relative height' bmse001329 1
4 . 1.505581 . 'relative height' bmse001329 1
5 . 1.759936 . 'relative height' bmse001329 1
6 . 1.93251 . 'relative height' bmse001329 1
7 . 0.6184397 . 'relative height' bmse001329 1
8 . 1.123952 . 'relative height' bmse001329 1
9 . 1.053301 . 'relative height' bmse001329 1
10 . 0.7972513 . 'relative height' bmse001329 1
11 . 1.285021 . 'relative height' bmse001329 1
12 . 1.249837 . 'relative height' bmse001329 1
13 . 0.6824792 . 'relative height' bmse001329 1
14 . 0.8644012 . 'relative height' bmse001329 1
15 . 0.4102994 . 'relative height' bmse001329 1
16 . 2.897645 . 'relative height' bmse001329 1
17 . 3.715904 . 'relative height' bmse001329 1
18 . 0.9349146 . 'relative height' bmse001329 1
19 . 0.7555676 . 'relative height' bmse001329 1
20 . 0.7851743 . 'relative height' bmse001329 1
21 . 0.9081856 . 'relative height' bmse001329 1
22 . 0.8532689 . 'relative height' bmse001329 1
23 . 1.496178 . 'relative height' bmse001329 1
24 . 2.965866 . 'relative height' bmse001329 1
25 . 3.881998 . 'relative height' bmse001329 1
26 . 1.763636 . 'relative height' bmse001329 1
27 . 2.447689 . 'relative height' bmse001329 1
28 . 2.017546 . 'relative height' bmse001329 1
29 . 3.315856 . 'relative height' bmse001329 1
30 . 1.453014 . 'relative height' bmse001329 1
31 . 2.688115 . 'relative height' bmse001329 1
32 . 1.709212 . 'relative height' bmse001329 1
33 . 1.125766 . 'relative height' bmse001329 1
34 . 0.5526301 . 'relative height' bmse001329 1
35 . 0.5987113 . 'relative height' bmse001329 1
36 . 0.8442141 . 'relative height' bmse001329 1
37 . 0.910865 . 'relative height' bmse001329 1
38 . 1.177264 . 'relative height' bmse001329 1
39 . 2.120743 . 'relative height' bmse001329 1
40 . 2.585271 . 'relative height' bmse001329 1
41 . 3.128125 . 'relative height' bmse001329 1
42 . 2.050025 . 'relative height' bmse001329 1
43 . 2.395167 . 'relative height' bmse001329 1
44 . 2.621355 . 'relative height' bmse001329 1
45 . 2.049038 . 'relative height' bmse001329 1
46 . 2.219042 . 'relative height' bmse001329 1
47 . 2.288362 . 'relative height' bmse001329 1
48 . 2.497792 . 'relative height' bmse001329 1
49 . 2.159674 . 'relative height' bmse001329 1
50 . 2.494194 . 'relative height' bmse001329 1
51 . 4.168952 . 'relative height' bmse001329 1
52 . 2.781306 . 'relative height' bmse001329 1
53 . 3.121903 . 'relative height' bmse001329 1
54 . 1.462392 . 'relative height' bmse001329 1
55 . 2.955121 . 'relative height' bmse001329 1
56 . 2.509435 . 'relative height' bmse001329 1
57 . 2.239946 . 'relative height' bmse001329 1
58 . 3.483506 . 'relative height' bmse001329 1
59 . 2.491735 . 'relative height' bmse001329 1
60 . 2.115874 . 'relative height' bmse001329 1
61 . 1.748073 . 'relative height' bmse001329 1
62 . 1.151576 . 'relative height' bmse001329 1
63 . 1.270304 . 'relative height' bmse001329 1
64 . 0.9638117 . 'relative height' bmse001329 1
65 . 1.201119 . 'relative height' bmse001329 1
66 . 1.091467 . 'relative height' bmse001329 1
67 . 0.9060114 . 'relative height' bmse001329 1
68 . 0.9305569 . 'relative height' bmse001329 1
69 . 1.147429 . 'relative height' bmse001329 1
70 . 1.216125 . 'relative height' bmse001329 1
71 . 1.116641 . 'relative height' bmse001329 1
72 . 0.2862621 . 'relative height' bmse001329 1
73 . 0.2868944 . 'relative height' bmse001329 1
74 . 15.0 . 'relative height' bmse001329 1
75 . 0.9843474 . 'relative height' bmse001329 1
76 . 1.89345 . 'relative height' bmse001329 1
77 . 1.08777 . 'relative height' bmse001329 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 5.221689 . . . . . . . . . . . bmse001329 1
2 . 1 5.214141 . . . . . . . . . . . bmse001329 1
3 . 1 4.66601 . . . . . . . . . . . bmse001329 1
4 . 1 4.649987 . . . . . . . . . . . bmse001329 1
5 . 1 4.53262 . . . . . . . . . . . bmse001329 1
6 . 1 4.516914 . . . . . . . . . . . bmse001329 1
7 . 1 4.125042 . . . . . . . . . . . bmse001329 1
8 . 1 4.121002 . . . . . . . . . . . bmse001329 1
9 . 1 4.115048 . . . . . . . . . . . bmse001329 1
10 . 1 4.105295 . . . . . . . . . . . bmse001329 1
11 . 1 4.101225 . . . . . . . . . . . bmse001329 1
12 . 1 4.095223 . . . . . . . . . . . bmse001329 1
13 . 1 3.972625 . . . . . . . . . . . bmse001329 1
14 . 1 3.968253 . . . . . . . . . . . bmse001329 1
15 . 1 3.962093 . . . . . . . . . . . bmse001329 1
16 . 1 3.953566 . . . . . . . . . . . bmse001329 1
17 . 1 3.947624 . . . . . . . . . . . bmse001329 1
18 . 1 3.934476 . . . . . . . . . . . bmse001329 1
19 . 1 3.92867 . . . . . . . . . . . bmse001329 1
20 . 1 3.904678 . . . . . . . . . . . bmse001329 1
21 . 1 3.900153 . . . . . . . . . . . bmse001329 1
22 . 1 3.892046 . . . . . . . . . . . bmse001329 1
23 . 1 3.887453 . . . . . . . . . . . bmse001329 1
24 . 1 3.878268 . . . . . . . . . . . bmse001329 1
25 . 1 3.874478 . . . . . . . . . . . bmse001329 1
26 . 1 3.863491 . . . . . . . . . . . bmse001329 1
27 . 1 3.854593 . . . . . . . . . . . bmse001329 1
28 . 1 3.849785 . . . . . . . . . . . bmse001329 1
29 . 1 3.843246 . . . . . . . . . . . bmse001329 1
30 . 1 3.829695 . . . . . . . . . . . bmse001329 1
31 . 1 3.823094 . . . . . . . . . . . bmse001329 1
32 . 1 3.805678 . . . . . . . . . . . bmse001329 1
33 . 1 3.795249 . . . . . . . . . . . bmse001329 1
34 . 1 3.778211 . . . . . . . . . . . bmse001329 1
35 . 1 3.76443 . . . . . . . . . . . bmse001329 1
36 . 1 3.760414 . . . . . . . . . . . bmse001329 1
37 . 1 3.75761 . . . . . . . . . . . bmse001329 1
38 . 1 3.753989 . . . . . . . . . . . bmse001329 1
39 . 1 3.735584 . . . . . . . . . . . bmse001329 1
40 . 1 3.726334 . . . . . . . . . . . bmse001329 1
41 . 1 3.707588 . . . . . . . . . . . bmse001329 1
42 . 1 3.696922 . . . . . . . . . . . bmse001329 1
43 . 1 3.683715 . . . . . . . . . . . bmse001329 1
44 . 1 3.678183 . . . . . . . . . . . bmse001329 1
45 . 1 3.663734 . . . . . . . . . . . bmse001329 1
46 . 1 3.659697 . . . . . . . . . . . bmse001329 1
47 . 1 3.653742 . . . . . . . . . . . bmse001329 1
48 . 1 3.647313 . . . . . . . . . . . bmse001329 1
49 . 1 3.639714 . . . . . . . . . . . bmse001329 1
50 . 1 3.635025 . . . . . . . . . . . bmse001329 1
51 . 1 3.629412 . . . . . . . . . . . bmse001329 1
52 . 1 3.614696 . . . . . . . . . . . bmse001329 1
53 . 1 3.61107 . . . . . . . . . . . bmse001329 1
54 . 1 3.60354 . . . . . . . . . . . bmse001329 1
55 . 1 3.598229 . . . . . . . . . . . bmse001329 1
56 . 1 3.594634 . . . . . . . . . . . bmse001329 1
57 . 1 3.5877 . . . . . . . . . . . bmse001329 1
58 . 1 3.580069 . . . . . . . . . . . bmse001329 1
59 . 1 3.57652 . . . . . . . . . . . bmse001329 1
60 . 1 3.567073 . . . . . . . . . . . bmse001329 1
61 . 1 3.561499 . . . . . . . . . . . bmse001329 1
62 . 1 3.553087 . . . . . . . . . . . bmse001329 1
63 . 1 3.546151 . . . . . . . . . . . bmse001329 1
64 . 1 3.295588 . . . . . . . . . . . bmse001329 1
65 . 1 3.279236 . . . . . . . . . . . bmse001329 1
66 . 1 3.277716 . . . . . . . . . . . bmse001329 1
67 . 1 3.261277 . . . . . . . . . . . bmse001329 1
68 . 1 2.767247 . . . . . . . . . . . bmse001329 1
69 . 1 2.757926 . . . . . . . . . . . bmse001329 1
70 . 1 2.742241 . . . . . . . . . . . bmse001329 1
71 . 1 2.733178 . . . . . . . . . . . bmse001329 1
72 . 1 2.118597 . . . . . . . . . . . bmse001329 1
73 . 1 2.042182 . . . . . . . . . . . bmse001329 1
74 . 1 2.023795 . . . . . . . . . . . bmse001329 1
75 . 1 1.818739 . . . . . . . . . . . bmse001329 1
76 . 1 1.794431 . . . . . . . . . . . bmse001329 1
77 . 1 1.770217 . . . . . . . . . . . bmse001329 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_2D_1H-13C_HSQC_set02
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set02
_Spectral_peak_list.Entry_ID bmse001329
_Spectral_peak_list.ID 10
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 16
_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 2
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2
_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 . . . . . . bmse001329 10
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001329 10
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 . . bmse001329 10
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 . . . bmse001329 10
2 . . . bmse001329 10
3 . . . bmse001329 10
4 . . . bmse001329 10
5 . . . bmse001329 10
6 . . . bmse001329 10
7 . . . bmse001329 10
8 . . . bmse001329 10
9 . . . bmse001329 10
10 . . . bmse001329 10
11 . . . bmse001329 10
12 . . . bmse001329 10
13 . . . bmse001329 10
14 . . . bmse001329 10
15 . . . bmse001329 10
16 . . . bmse001329 10
17 . . . bmse001329 10
18 . . . bmse001329 10
19 . . . bmse001329 10
20 . . . bmse001329 10
21 . . . bmse001329 10
22 . . . bmse001329 10
23 . . . bmse001329 10
24 . . . bmse001329 10
25 . . . bmse001329 10
26 . . . bmse001329 10
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 . 120849.9296875 . 'relative height' bmse001329 10
2 . 84494.416015625 . 'relative height' bmse001329 10
3 . 61775.521484375 . 'relative height' bmse001329 10
4 . 120891.48828125 . 'relative height' bmse001329 10
5 . 130526.7568359375 . 'relative height' bmse001329 10
6 . 120685.24609375 . 'relative height' bmse001329 10
7 . 140378.28125 . 'relative height' bmse001329 10
8 . 78962.73046875 . 'relative height' bmse001329 10
9 . 145171.1962890625 . 'relative height' bmse001329 10
10 . 60650.55859375 . 'relative height' bmse001329 10
11 . 128385.6357421875 . 'relative height' bmse001329 10
12 . 58923.31640625 . 'relative height' bmse001329 10
13 . 136718.935546875 . 'relative height' bmse001329 10
14 . 121969.9755859375 . 'relative height' bmse001329 10
15 . 57543.322265625 . 'relative height' bmse001329 10
16 . 92257.697265625 . 'relative height' bmse001329 10
17 . 104368.7666015625 . 'relative height' bmse001329 10
18 . 122719.4599609375 . 'relative height' bmse001329 10
19 . 77552.1796875 . 'relative height' bmse001329 10
20 . 146423.162109375 . 'relative height' bmse001329 10
21 . 128337.7841796875 . 'relative height' bmse001329 10
22 . 57155.9326171875 . 'relative height' bmse001329 10
23 . 131466.3037109375 . 'relative height' bmse001329 10
24 . 72402.3076171875 . 'relative height' bmse001329 10
25 . 98461.919921875 . 'relative height' bmse001329 10
26 . 300364.060546875 . 'relative height' bmse001329 10
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 . 1 103.983409556073 . . . . . . . . . . . bmse001329 10
1 . 2 4.161821120342955 . . . . . . . . . . . bmse001329 10
2 . 1 96.53330943934256 . . . . . . . . . . . bmse001329 10
2 . 2 4.307769915796078 . . . . . . . . . . . bmse001329 10
3 . 1 91.99056546572643 . . . . . . . . . . . bmse001329 10
3 . 2 4.8778823980348385 . . . . . . . . . . . bmse001329 10
4 . 1 80.85683442686084 . . . . . . . . . . . bmse001329 10
4 . 2 3.263267308253786 . . . . . . . . . . . bmse001329 10
5 . 1 75.78499439043532 . . . . . . . . . . . bmse001329 10
5 . 2 3.2979829179160602 . . . . . . . . . . . bmse001329 10
6 . 1 75.68745900511944 . . . . . . . . . . . bmse001329 10
6 . 2 3.936216049399411 . . . . . . . . . . . bmse001329 10
7 . 1 74.71210515196069 . . . . . . . . . . . bmse001329 10
7 . 2 3.255256013716338 . . . . . . . . . . . bmse001329 10
8 . 1 74.37073130335511 . . . . . . . . . . . bmse001329 10
8 . 2 2.9454859582683515 . . . . . . . . . . . bmse001329 10
9 . 1 73.2003066795646 . . . . . . . . . . . bmse001329 10
9 . 2 3.359402842703161 . . . . . . . . . . . bmse001329 10
10 . 1 71.98111436311616 . . . . . . . . . . . bmse001329 10
10 . 2 3.1537796162419975 . . . . . . . . . . . bmse001329 10
11 . 1 71.15206358793122 . . . . . . . . . . . bmse001329 10
11 . 2 3.578378226726737 . . . . . . . . . . . bmse001329 10
12 . 1 69.78656819350897 . . . . . . . . . . . bmse001329 10
12 . 2 3.669172898151147 . . . . . . . . . . . bmse001329 10
13 . 1 68.46984049174465 . . . . . . . . . . . bmse001329 10
13 . 2 3.1991769519542026 . . . . . . . . . . . bmse001329 10
14 . 1 68.51860818440258 . . . . . . . . . . . bmse001329 10
14 . 2 3.2953124864035774 . . . . . . . . . . . bmse001329 10
15 . 1 67.2506481752962 . . . . . . . . . . . bmse001329 10
15 . 2 3.543662617064463 . . . . . . . . . . . bmse001329 10
16 . 1 66.61666817074301 . . . . . . . . . . . bmse001329 10
16 . 2 3.6825250557135605 . . . . . . . . . . . bmse001329 10
17 . 1 63.2516973773453 . . . . . . . . . . . bmse001329 10
17 . 2 3.3220168015284037 . . . . . . . . . . . bmse001329 10
18 . 1 63.20292968468736 . . . . . . . . . . . bmse001329 10
18 . 2 3.5623556376518413 . . . . . . . . . . . bmse001329 10
19 . 1 60.2904426376004 . . . . . . . . . . . bmse001329 10
19 . 2 3.730729768144015 . . . . . . . . . . . bmse001329 10
20 . 1 60.183354817640186 . . . . . . . . . . . bmse001329 10
20 . 2 3.468822062112064 . . . . . . . . . . . bmse001329 10
21 . 1 60.219050757626924 . . . . . . . . . . . bmse001329 10
21 . 2 3.643427199466698 . . . . . . . . . . . bmse001329 10
22 . 1 60.183354817640186 . . . . . . . . . . . bmse001329 10
22 . 2 3.5619448020345352 . . . . . . . . . . . bmse001329 10
23 . 1 52.901383060345644 . . . . . . . . . . . bmse001329 10
23 . 2 3.358238808454129 . . . . . . . . . . . bmse001329 10
24 . 1 41.917591498510944 . . . . . . . . . . . bmse001329 10
24 . 2 1.36592571863487 . . . . . . . . . . . bmse001329 10
25 . 1 41.917591498510944 . . . . . . . . . . . bmse001329 10
25 . 2 2.736747228375958 . . . . . . . . . . . bmse001329 10
26 . 1 22.490955990235527 . . . . . . . . . . . bmse001329 10
26 . 2 1.8897753670002144 . . . . . . . . . . . bmse001329 10
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 bmse001329
_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 2
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_2
_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_1
_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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 2
2 . . . bmse001329 2
3 . . . bmse001329 2
4 . . . bmse001329 2
5 . . . bmse001329 2
6 . . . bmse001329 2
7 . . . bmse001329 2
8 . . . bmse001329 2
9 . . . bmse001329 2
10 . . . bmse001329 2
11 . . . bmse001329 2
12 . . . bmse001329 2
13 . . . bmse001329 2
14 . . . bmse001329 2
15 . . . bmse001329 2
16 . . . bmse001329 2
17 . . . bmse001329 2
18 . . . bmse001329 2
19 . . . bmse001329 2
20 . . . bmse001329 2
21 . . . bmse001329 2
22 . . . bmse001329 2
23 . . . bmse001329 2
24 . . . bmse001329 2
25 . . . bmse001329 2
26 . . . bmse001329 2
27 . . . bmse001329 2
28 . . . bmse001329 2
29 . . . bmse001329 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 . 10.02163 . 'relative height' bmse001329 2
2 . 9.051745 . 'relative height' bmse001329 2
3 . 12.66061 . 'relative height' bmse001329 2
4 . 15.0 . 'relative height' bmse001329 2
5 . 9.588305 . 'relative height' bmse001329 2
6 . 4.362539 . 'relative height' bmse001329 2
7 . 5.214879 . 'relative height' bmse001329 2
8 . 8.600011 . 'relative height' bmse001329 2
9 . 10.16954 . 'relative height' bmse001329 2
10 . 11.52244 . 'relative height' bmse001329 2
11 . 9.279348 . 'relative height' bmse001329 2
12 . 9.070607 . 'relative height' bmse001329 2
13 . 9.688093 . 'relative height' bmse001329 2
14 . 12.42417 . 'relative height' bmse001329 2
15 . 10.10405 . 'relative height' bmse001329 2
16 . 5.282641 . 'relative height' bmse001329 2
17 . 5.842121 . 'relative height' bmse001329 2
18 . 5.383927 . 'relative height' bmse001329 2
19 . 11.58649 . 'relative height' bmse001329 2
20 . 11.85184 . 'relative height' bmse001329 2
21 . 9.949555 . 'relative height' bmse001329 2
22 . 9.865618 . 'relative height' bmse001329 2
23 . 10.78138 . 'relative height' bmse001329 2
24 . 9.380706 . 'relative height' bmse001329 2
25 . 6.448256 . 'relative height' bmse001329 2
26 . 3.954968 . 'relative height' bmse001329 2
27 . 12.54273 . 'relative height' bmse001329 2
28 . 7.956558 . 'relative height' bmse001329 2
29 . 13.93344 . 'relative height' bmse001329 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 . 1 177.740463 . . . . . . . . . . . bmse001329 2
2 . 1 176.66571 . . . . . . . . . . . bmse001329 2
3 . 1 105.336815 . . . . . . . . . . . bmse001329 2
4 . 1 102.521744 . . . . . . . . . . . bmse001329 2
5 . 1 98.507698 . . . . . . . . . . . bmse001329 2
6 . 1 94.551346 . . . . . . . . . . . bmse001329 2
7 . 1 80.957756 . . . . . . . . . . . bmse001329 2
8 . 1 80.812401 . . . . . . . . . . . bmse001329 2
9 . 1 78.18898 . . . . . . . . . . . bmse001329 2
10 . 1 77.90107 . . . . . . . . . . . bmse001329 2
11 . 1 77.535568 . . . . . . . . . . . bmse001329 2
12 . 1 77.050674 . . . . . . . . . . . bmse001329 2
13 . 1 76.51841 . . . . . . . . . . . bmse001329 2
14 . 1 75.592827 . . . . . . . . . . . bmse001329 2
15 . 1 74.514862 . . . . . . . . . . . bmse001329 2
16 . 1 74.109062 . . . . . . . . . . . bmse001329 2
17 . 1 73.862785 . . . . . . . . . . . bmse001329 2
18 . 1 72.821861 . . . . . . . . . . . bmse001329 2
19 . 1 72.104126 . . . . . . . . . . . bmse001329 2
20 . 1 71.092392 . . . . . . . . . . . bmse001329 2
21 . 1 70.795753 . . . . . . . . . . . bmse001329 2
22 . 1 70.19249 . . . . . . . . . . . bmse001329 2
23 . 1 65.273094 . . . . . . . . . . . bmse001329 2
24 . 1 63.77042 . . . . . . . . . . . bmse001329 2
25 . 1 62.762394 . . . . . . . . . . . bmse001329 2
26 . 1 62.617085 . . . . . . . . . . . bmse001329 2
27 . 1 54.400295 . . . . . . . . . . . bmse001329 2
28 . 1 42.339714 . . . . . . . . . . . bmse001329 2
29 . 1 24.782841 . . . . . . . . . . . bmse001329 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 bmse001329
_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 2
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_2
_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_1
_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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 3
2 . . . bmse001329 3
3 . . . bmse001329 3
4 . . . bmse001329 3
5 . . . bmse001329 3
6 . . . bmse001329 3
7 . . . bmse001329 3
8 . . . bmse001329 3
9 . . . bmse001329 3
10 . . . bmse001329 3
11 . . . bmse001329 3
12 . . . bmse001329 3
13 . . . bmse001329 3
14 . . . bmse001329 3
15 . . . bmse001329 3
16 . . . bmse001329 3
17 . . . bmse001329 3
18 . . . bmse001329 3
19 . . . bmse001329 3
20 . . . bmse001329 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 . 15.0 . 'relative height' bmse001329 3
2 . 10.18046 . 'relative height' bmse001329 3
3 . 5.740374 . 'relative height' bmse001329 3
4 . 5.831856 . 'relative height' bmse001329 3
5 . 9.377079 . 'relative height' bmse001329 3
6 . 12.2512 . 'relative height' bmse001329 3
7 . 14.10688 . 'relative height' bmse001329 3
8 . 9.897068 . 'relative height' bmse001329 3
9 . 9.799645 . 'relative height' bmse001329 3
10 . 10.74861 . 'relative height' bmse001329 3
11 . 14.78126 . 'relative height' bmse001329 3
12 . 13.89241 . 'relative height' bmse001329 3
13 . 5.937382 . 'relative height' bmse001329 3
14 . 6.807965 . 'relative height' bmse001329 3
15 . 6.65935 . 'relative height' bmse001329 3
16 . 14.74222 . 'relative height' bmse001329 3
17 . 13.8797 . 'relative height' bmse001329 3
18 . 13.94371 . 'relative height' bmse001329 3
19 . 13.63025 . 'relative height' bmse001329 3
20 . 14.51575 . 'relative height' bmse001329 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 . 1 105.329155 . . . . . . . . . . . bmse001329 3
2 . 1 98.501854 . . . . . . . . . . . bmse001329 3
3 . 1 94.545883 . . . . . . . . . . . bmse001329 3
4 . 1 80.947433 . . . . . . . . . . . bmse001329 3
5 . 1 80.801811 . . . . . . . . . . . bmse001329 3
6 . 1 78.182289 . . . . . . . . . . . bmse001329 3
7 . 1 77.896599 . . . . . . . . . . . bmse001329 3
8 . 1 77.531334 . . . . . . . . . . . bmse001329 3
9 . 1 77.045746 . . . . . . . . . . . bmse001329 3
10 . 1 76.513084 . . . . . . . . . . . bmse001329 3
11 . 1 75.587784 . . . . . . . . . . . bmse001329 3
12 . 1 74.509659 . . . . . . . . . . . bmse001329 3
13 . 1 74.104034 . . . . . . . . . . . bmse001329 3
14 . 1 73.856834 . . . . . . . . . . . bmse001329 3
15 . 1 72.816086 . . . . . . . . . . . bmse001329 3
16 . 1 72.099899 . . . . . . . . . . . bmse001329 3
17 . 1 71.0886 . . . . . . . . . . . bmse001329 3
18 . 1 70.789421 . . . . . . . . . . . bmse001329 3
19 . 1 70.18689 . . . . . . . . . . . bmse001329 3
20 . 1 54.395233 . . . . . . . . . . . bmse001329 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 bmse001329
_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 2
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_2
_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_1
_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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 4
2 . . . bmse001329 4
3 . . . bmse001329 4
4 . . . bmse001329 4
5 . . . bmse001329 4
6 . . . bmse001329 4
7 . . . bmse001329 4
8 . . . bmse001329 4
9 . . . bmse001329 4
10 . . . bmse001329 4
11 . . . bmse001329 4
12 . . . bmse001329 4
13 . . . bmse001329 4
14 . . . bmse001329 4
15 . . . bmse001329 4
16 . . . bmse001329 4
17 . . . bmse001329 4
18 . . . bmse001329 4
19 . . . bmse001329 4
20 . . . bmse001329 4
21 . . . bmse001329 4
22 . . . bmse001329 4
23 . . . bmse001329 4
24 . . . bmse001329 4
25 . . . bmse001329 4
26 . . . bmse001329 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 . 10.69451 . 'relative height' bmse001329 4
2 . 6.832884 . 'relative height' bmse001329 4
3 . 4.647591 . 'relative height' bmse001329 4
4 . 4.273084 . 'relative height' bmse001329 4
5 . 7.780091 . 'relative height' bmse001329 4
6 . 8.137099 . 'relative height' bmse001329 4
7 . 9.7735 . 'relative height' bmse001329 4
8 . 6.730372 . 'relative height' bmse001329 4
9 . 6.870938 . 'relative height' bmse001329 4
10 . 7.326093 . 'relative height' bmse001329 4
11 . 9.967683 . 'relative height' bmse001329 4
12 . 9.717101 . 'relative height' bmse001329 4
13 . 4.428768 . 'relative height' bmse001329 4
14 . 5.877608 . 'relative height' bmse001329 4
15 . 5.599763 . 'relative height' bmse001329 4
16 . 10.10162 . 'relative height' bmse001329 4
17 . 10.21154 . 'relative height' bmse001329 4
18 . 9.195825 . 'relative height' bmse001329 4
19 . 9.342733 . 'relative height' bmse001329 4
20 . -11.67911 . 'relative height' bmse001329 4
21 . -9.789451 . 'relative height' bmse001329 4
22 . -7.458337 . 'relative height' bmse001329 4
23 . -5.440617 . 'relative height' bmse001329 4
24 . 11.39071 . 'relative height' bmse001329 4
25 . -7.744101 . 'relative height' bmse001329 4
26 . 15.0 . 'relative height' bmse001329 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 . 1 105.334229 . . . . . . . . . . . bmse001329 4
2 . 1 98.506859 . . . . . . . . . . . bmse001329 4
3 . 1 94.550865 . . . . . . . . . . . bmse001329 4
4 . 1 80.951546 . . . . . . . . . . . bmse001329 4
5 . 1 80.80632 . . . . . . . . . . . bmse001329 4
6 . 1 78.185074 . . . . . . . . . . . bmse001329 4
7 . 1 77.901489 . . . . . . . . . . . bmse001329 4
8 . 1 77.535774 . . . . . . . . . . . bmse001329 4
9 . 1 77.049721 . . . . . . . . . . . bmse001329 4
10 . 1 76.518349 . . . . . . . . . . . bmse001329 4
11 . 1 75.592606 . . . . . . . . . . . bmse001329 4
12 . 1 74.513435 . . . . . . . . . . . bmse001329 4
13 . 1 74.1082 . . . . . . . . . . . bmse001329 4
14 . 1 73.861427 . . . . . . . . . . . bmse001329 4
15 . 1 72.820755 . . . . . . . . . . . bmse001329 4
16 . 1 72.104782 . . . . . . . . . . . bmse001329 4
17 . 1 71.093422 . . . . . . . . . . . bmse001329 4
18 . 1 70.7939 . . . . . . . . . . . bmse001329 4
19 . 1 70.191261 . . . . . . . . . . . bmse001329 4
20 . 1 65.270622 . . . . . . . . . . . bmse001329 4
21 . 1 63.768059 . . . . . . . . . . . bmse001329 4
22 . 1 62.761173 . . . . . . . . . . . bmse001329 4
23 . 1 62.615982 . . . . . . . . . . . bmse001329 4
24 . 1 54.39991 . . . . . . . . . . . bmse001329 4
25 . 1 42.339066 . . . . . . . . . . . bmse001329 4
26 . 1 24.7799 . . . . . . . . . . . bmse001329 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 bmse001329
_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 2
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_2
_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_1
_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 . . . . . . bmse001329 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 5
2 . . . bmse001329 5
3 . . . bmse001329 5
4 . . . bmse001329 5
5 . . . bmse001329 5
6 . . . bmse001329 5
7 . . . bmse001329 5
8 . . . bmse001329 5
9 . . . bmse001329 5
10 . . . bmse001329 5
11 . . . bmse001329 5
12 . . . bmse001329 5
13 . . . bmse001329 5
14 . . . bmse001329 5
15 . . . bmse001329 5
16 . . . bmse001329 5
17 . . . bmse001329 5
18 . . . bmse001329 5
19 . . . bmse001329 5
20 . . . bmse001329 5
21 . . . bmse001329 5
22 . . . bmse001329 5
23 . . . bmse001329 5
24 . . . bmse001329 5
25 . . . bmse001329 5
26 . . . bmse001329 5
27 . . . bmse001329 5
28 . . . bmse001329 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 . 109142.0439453125 . 'relative height' bmse001329 5
2 . 76775.9541015625 . 'relative height' bmse001329 5
3 . 60323.875 . 'relative height' bmse001329 5
4 . 87174.818359375 . 'relative height' bmse001329 5
5 . 121777.9853515625 . 'relative height' bmse001329 5
6 . 108906.3271484375 . 'relative height' bmse001329 5
7 . 62704.576171875 . 'relative height' bmse001329 5
8 . 68197.962890625 . 'relative height' bmse001329 5
9 . 83361.912109375 . 'relative height' bmse001329 5
10 . 102332.6328125 . 'relative height' bmse001329 5
11 . 126611.4560546875 . 'relative height' bmse001329 5
12 . 27319.4775390625 . 'relative height' bmse001329 5
13 . 40366.4091796875 . 'relative height' bmse001329 5
14 . 44147.572265625 . 'relative height' bmse001329 5
15 . 118599.7685546875 . 'relative height' bmse001329 5
16 . 90391.380859375 . 'relative height' bmse001329 5
17 . 121693.3232421875 . 'relative height' bmse001329 5
18 . 173114.3193359375 . 'relative height' bmse001329 5
19 . 92640.52734375 . 'relative height' bmse001329 5
20 . 105436.07421875 . 'relative height' bmse001329 5
21 . 206455.3642578125 . 'relative height' bmse001329 5
22 . 65751.9208984375 . 'relative height' bmse001329 5
23 . 73625.619140625 . 'relative height' bmse001329 5
24 . 112180.099609375 . 'relative height' bmse001329 5
25 . 67260.029296875 . 'relative height' bmse001329 5
26 . 68311.3154296875 . 'relative height' bmse001329 5
27 . 84410.6318359375 . 'relative height' bmse001329 5
28 . 174771.6044921875 . 'relative height' bmse001329 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 . 1 105.31047504491312 . . . . . . . . . . . bmse001329 5
1 . 2 4.524545333113797 . . . . . . . . . . . bmse001329 5
2 . 1 98.5571665866293 . . . . . . . . . . . bmse001329 5
2 . 2 4.655613511414316 . . . . . . . . . . . bmse001329 5
3 . 1 94.61487992316412 . . . . . . . . . . . bmse001329 5
3 . 2 5.210408951069936 . . . . . . . . . . . bmse001329 5
4 . 1 80.8875648020521 . . . . . . . . . . . bmse001329 5
4 . 2 3.6589832216542746 . . . . . . . . . . . bmse001329 5
5 . 1 78.21839121460992 . . . . . . . . . . . bmse001329 5
5 . 2 4.106537335136699 . . . . . . . . . . . bmse001329 5
6 . 1 77.92826365075751 . . . . . . . . . . . bmse001329 5
6 . 2 3.6955182513263094 . . . . . . . . . . . bmse001329 5
7 . 1 77.46405954859365 . . . . . . . . . . . bmse001329 5
7 . 2 3.5895666652774088 . . . . . . . . . . . bmse001329 5
8 . 1 77.05788095920028 . . . . . . . . . . . bmse001329 5
8 . 2 3.629755197916647 . . . . . . . . . . . bmse001329 5
9 . 1 76.53565134426594 . . . . . . . . . . . bmse001329 5
9 . 2 3.27536541009791 . . . . . . . . . . . bmse001329 5
10 . 1 75.72329416547919 . . . . . . . . . . . bmse001329 5
10 . 2 3.620621440498638 . . . . . . . . . . . bmse001329 5
11 . 1 74.56278391006954 . . . . . . . . . . . bmse001329 5
11 . 2 3.883673654137288 . . . . . . . . . . . bmse001329 5
12 . 1 73.86647775682376 . . . . . . . . . . . bmse001329 5
12 . 2 3.81243034627682 . . . . . . . . . . . bmse001329 5
13 . 1 73.7504267312828 . . . . . . . . . . . bmse001329 5
13 . 2 3.5676456474741878 . . . . . . . . . . . bmse001329 5
14 . 1 72.88004403972556 . . . . . . . . . . . bmse001329 5
14 . 2 3.9348226956781365 . . . . . . . . . . . bmse001329 5
15 . 1 72.24176339925026 . . . . . . . . . . . bmse001329 5
15 . 2 3.5603386415397806 . . . . . . . . . . . bmse001329 5
16 . 1 71.08125314384061 . . . . . . . . . . . bmse001329 5
16 . 2 3.6772507364902918 . . . . . . . . . . . bmse001329 5
17 . 1 70.90717660552917 . . . . . . . . . . . bmse001329 5
17 . 2 3.5786061563757983 . . . . . . . . . . . bmse001329 5
18 . 1 70.26889596505387 . . . . . . . . . . . bmse001329 5
18 . 2 3.9403029501289417 . . . . . . . . . . . bmse001329 5
19 . 1 65.33672737956289 . . . . . . . . . . . bmse001329 5
19 . 2 3.6242749434658417 . . . . . . . . . . . bmse001329 5
20 . 1 65.33672737956289 . . . . . . . . . . . bmse001329 5
20 . 2 3.8526188789160583 . . . . . . . . . . . bmse001329 5
21 . 1 63.82806404753035 . . . . . . . . . . . bmse001329 5
21 . 2 3.7283997780311404 . . . . . . . . . . . bmse001329 5
22 . 1 62.72557930489119 . . . . . . . . . . . bmse001329 5
22 . 2 3.8051233403424134 . . . . . . . . . . . bmse001329 5
23 . 1 62.84163033043215 . . . . . . . . . . . bmse001329 5
23 . 2 3.945783204579747 . . . . . . . . . . . bmse001329 5
24 . 1 62.60952827935022 . . . . . . . . . . . bmse001329 5
24 . 2 3.861752636334067 . . . . . . . . . . . bmse001329 5
25 . 1 54.54398200425321 . . . . . . . . . . . bmse001329 5
25 . 2 3.832524612596439 . . . . . . . . . . . bmse001329 5
26 . 1 42.30737424380738 . . . . . . . . . . . bmse001329 5
26 . 2 1.7963789890551032 . . . . . . . . . . . bmse001329 5
27 . 1 42.30737424380738 . . . . . . . . . . . bmse001329 5
27 . 2 2.7484906659299346 . . . . . . . . . . . bmse001329 5
28 . 1 24.871607888783732 . . . . . . . . . . . bmse001329 5
28 . 2 2.0243927886950304 . . . . . . . . . . . bmse001329 5
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_1H_set02
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set02
_Spectral_peak_list.Entry_ID bmse001329
_Spectral_peak_list.ID 6
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 11
_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 2
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2
_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 . . . . . . bmse001329 6
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 . . bmse001329 6
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 . . . bmse001329 6
2 . . . bmse001329 6
3 . . . bmse001329 6
4 . . . bmse001329 6
5 . . . bmse001329 6
6 . . . bmse001329 6
7 . . . bmse001329 6
8 . . . bmse001329 6
9 . . . bmse001329 6
10 . . . bmse001329 6
11 . . . bmse001329 6
12 . . . bmse001329 6
13 . . . bmse001329 6
14 . . . bmse001329 6
15 . . . bmse001329 6
16 . . . bmse001329 6
17 . . . bmse001329 6
18 . . . bmse001329 6
19 . . . bmse001329 6
20 . . . bmse001329 6
21 . . . bmse001329 6
22 . . . bmse001329 6
23 . . . bmse001329 6
24 . . . bmse001329 6
25 . . . bmse001329 6
26 . . . bmse001329 6
27 . . . bmse001329 6
28 . . . bmse001329 6
29 . . . bmse001329 6
30 . . . bmse001329 6
31 . . . bmse001329 6
32 . . . bmse001329 6
33 . . . bmse001329 6
34 . . . bmse001329 6
35 . . . bmse001329 6
36 . . . bmse001329 6
37 . . . bmse001329 6
38 . . . bmse001329 6
39 . . . bmse001329 6
40 . . . bmse001329 6
41 . . . bmse001329 6
42 . . . bmse001329 6
43 . . . bmse001329 6
44 . . . bmse001329 6
45 . . . bmse001329 6
46 . . . bmse001329 6
47 . . . bmse001329 6
48 . . . bmse001329 6
49 . . . bmse001329 6
50 . . . bmse001329 6
51 . . . bmse001329 6
52 . . . bmse001329 6
53 . . . bmse001329 6
54 . . . bmse001329 6
55 . . . bmse001329 6
56 . . . bmse001329 6
57 . . . bmse001329 6
58 . . . bmse001329 6
59 . . . bmse001329 6
60 . . . bmse001329 6
61 . . . bmse001329 6
62 . . . bmse001329 6
63 . . . bmse001329 6
64 . . . bmse001329 6
65 . . . bmse001329 6
66 . . . bmse001329 6
67 . . . bmse001329 6
68 . . . bmse001329 6
69 . . . bmse001329 6
70 . . . bmse001329 6
71 . . . bmse001329 6
72 . . . bmse001329 6
73 . . . bmse001329 6
74 . . . bmse001329 6
75 . . . bmse001329 6
76 . . . bmse001329 6
77 . . . bmse001329 6
78 . . . bmse001329 6
79 . . . bmse001329 6
80 . . . bmse001329 6
81 . . . bmse001329 6
82 . . . bmse001329 6
83 . . . bmse001329 6
84 . . . bmse001329 6
85 . . . bmse001329 6
86 . . . bmse001329 6
87 . . . bmse001329 6
88 . . . bmse001329 6
89 . . . bmse001329 6
90 . . . bmse001329 6
91 . . . bmse001329 6
92 . . . bmse001329 6
93 . . . bmse001329 6
94 . . . bmse001329 6
95 . . . bmse001329 6
96 . . . bmse001329 6
97 . . . bmse001329 6
98 . . . bmse001329 6
99 . . . bmse001329 6
100 . . . bmse001329 6
101 . . . bmse001329 6
102 . . . bmse001329 6
103 . . . bmse001329 6
104 . . . bmse001329 6
105 . . . bmse001329 6
106 . . . bmse001329 6
107 . . . bmse001329 6
108 . . . bmse001329 6
109 . . . bmse001329 6
110 . . . bmse001329 6
111 . . . bmse001329 6
112 . . . bmse001329 6
113 . . . bmse001329 6
114 . . . bmse001329 6
115 . . . bmse001329 6
116 . . . bmse001329 6
117 . . . bmse001329 6
118 . . . bmse001329 6
119 . . . bmse001329 6
120 . . . bmse001329 6
121 . . . bmse001329 6
122 . . . bmse001329 6
123 . . . bmse001329 6
124 . . . bmse001329 6
125 . . . bmse001329 6
126 . . . bmse001329 6
127 . . . bmse001329 6
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 . 0.07145599 . 'relative height' bmse001329 6
2 . 0.1273968 . 'relative height' bmse001329 6
3 . 0.1325855 . 'relative height' bmse001329 6
4 . 0.06493728 . 'relative height' bmse001329 6
5 . 0.06568121 . 'relative height' bmse001329 6
6 . 0.06137672 . 'relative height' bmse001329 6
7 . 0.07206077 . 'relative height' bmse001329 6
8 . 0.07949537 . 'relative height' bmse001329 6
9 . 0.1137906 . 'relative height' bmse001329 6
10 . 0.1172995 . 'relative height' bmse001329 6
11 . 0.02322224 . 'relative height' bmse001329 6
12 . 0.03376932 . 'relative height' bmse001329 6
13 . 0.02606373 . 'relative height' bmse001329 6
14 . 0.01505324 . 'relative height' bmse001329 6
15 . 0.03408097 . 'relative height' bmse001329 6
16 . 0.02930465 . 'relative height' bmse001329 6
17 . 0.01611304 . 'relative height' bmse001329 6
18 . 0.04190411 . 'relative height' bmse001329 6
19 . 0.04377117 . 'relative height' bmse001329 6
20 . 0.04276475 . 'relative height' bmse001329 6
21 . 0.09519459 . 'relative height' bmse001329 6
22 . 0.081856 . 'relative height' bmse001329 6
23 . 0.0484157 . 'relative height' bmse001329 6
24 . 0.03102655 . 'relative height' bmse001329 6
25 . 0.06960448 . 'relative height' bmse001329 6
26 . 0.03545873 . 'relative height' bmse001329 6
27 . 0.01085495 . 'relative height' bmse001329 6
28 . 0.07387095 . 'relative height' bmse001329 6
29 . 0.07785787 . 'relative height' bmse001329 6
30 . 0.06634446 . 'relative height' bmse001329 6
31 . 0.07101752 . 'relative height' bmse001329 6
32 . 0.09032146 . 'relative height' bmse001329 6
33 . 0.1127174 . 'relative height' bmse001329 6
34 . 0.0776215 . 'relative height' bmse001329 6
35 . 0.101173 . 'relative height' bmse001329 6
36 . 0.12675 . 'relative height' bmse001329 6
37 . 0.07079512 . 'relative height' bmse001329 6
38 . 0.0693597 . 'relative height' bmse001329 6
39 . 0.08427096 . 'relative height' bmse001329 6
40 . 0.07382684 . 'relative height' bmse001329 6
41 . 0.06094534 . 'relative height' bmse001329 6
42 . 0.05971596 . 'relative height' bmse001329 6
43 . 0.06051497 . 'relative height' bmse001329 6
44 . 0.06839045 . 'relative height' bmse001329 6
45 . 0.07089484 . 'relative height' bmse001329 6
46 . 0.009264042 . 'relative height' bmse001329 6
47 . 0.02685067 . 'relative height' bmse001329 6
48 . 0.03288638 . 'relative height' bmse001329 6
49 . 0.04128265 . 'relative height' bmse001329 6
50 . 0.04154656 . 'relative height' bmse001329 6
51 . 0.1181061 . 'relative height' bmse001329 6
52 . 0.111521 . 'relative height' bmse001329 6
53 . 0.06105901 . 'relative height' bmse001329 6
54 . 0.06863663 . 'relative height' bmse001329 6
55 . 0.08429777 . 'relative height' bmse001329 6
56 . 0.08647196 . 'relative height' bmse001329 6
57 . 0.06687548 . 'relative height' bmse001329 6
58 . 0.1521435 . 'relative height' bmse001329 6
59 . 0.1770834 . 'relative height' bmse001329 6
60 . 0.1591701 . 'relative height' bmse001329 6
61 . 0.1636332 . 'relative height' bmse001329 6
62 . 0.08723794 . 'relative height' bmse001329 6
63 . 0.04812895 . 'relative height' bmse001329 6
64 . 0.04330641 . 'relative height' bmse001329 6
65 . 0.05637648 . 'relative height' bmse001329 6
66 . 0.07764739 . 'relative height' bmse001329 6
67 . 0.08485288 . 'relative height' bmse001329 6
68 . 0.05807921 . 'relative height' bmse001329 6
69 . 0.02598939 . 'relative height' bmse001329 6
70 . 0.02562984 . 'relative height' bmse001329 6
71 . 0.02549106 . 'relative height' bmse001329 6
72 . 0.0552892 . 'relative height' bmse001329 6
73 . 0.03818328 . 'relative height' bmse001329 6
74 . 0.09237175 . 'relative height' bmse001329 6
75 . 0.07303396 . 'relative height' bmse001329 6
76 . 0.08538153 . 'relative height' bmse001329 6
77 . 0.05283433 . 'relative height' bmse001329 6
78 . 0.07143219 . 'relative height' bmse001329 6
79 . 0.07123246 . 'relative height' bmse001329 6
80 . 0.05243391 . 'relative height' bmse001329 6
81 . 0.05167426 . 'relative height' bmse001329 6
82 . 0.04610994 . 'relative height' bmse001329 6
83 . 0.08308283 . 'relative height' bmse001329 6
84 . 0.0727956 . 'relative height' bmse001329 6
85 . 0.2301871 . 'relative height' bmse001329 6
86 . 0.1847191 . 'relative height' bmse001329 6
87 . 0.2150087 . 'relative height' bmse001329 6
88 . 0.187548 . 'relative height' bmse001329 6
89 . 0.1874711 . 'relative height' bmse001329 6
90 . 0.1881301 . 'relative height' bmse001329 6
91 . 0.2087201 . 'relative height' bmse001329 6
92 . 0.1964999 . 'relative height' bmse001329 6
93 . 0.2235353 . 'relative height' bmse001329 6
94 . 0.1132825 . 'relative height' bmse001329 6
95 . 0.06765824 . 'relative height' bmse001329 6
96 . 0.06883789 . 'relative height' bmse001329 6
97 . 0.0636894 . 'relative height' bmse001329 6
98 . 0.06436531 . 'relative height' bmse001329 6
99 . 0.0434254 . 'relative height' bmse001329 6
100 . 0.03146667 . 'relative height' bmse001329 6
101 . 0.03074685 . 'relative height' bmse001329 6
102 . 0.03801732 . 'relative height' bmse001329 6
103 . 0.02719601 . 'relative height' bmse001329 6
104 . 0.0241397 . 'relative height' bmse001329 6
105 . 0.02312188 . 'relative height' bmse001329 6
106 . 0.0163531 . 'relative height' bmse001329 6
107 . 0.02582587 . 'relative height' bmse001329 6
108 . 0.03634063 . 'relative height' bmse001329 6
109 . 0.0391266 . 'relative height' bmse001329 6
110 . 0.02977459 . 'relative height' bmse001329 6
111 . 0.02257202 . 'relative height' bmse001329 6
112 . 0.04681034 . 'relative height' bmse001329 6
113 . 0.07108652 . 'relative height' bmse001329 6
114 . 0.07308723 . 'relative height' bmse001329 6
115 . 0.05748849 . 'relative height' bmse001329 6
116 . 0.04568407 . 'relative height' bmse001329 6
117 . 0.1078045 . 'relative height' bmse001329 6
118 . 0.1559907 . 'relative height' bmse001329 6
119 . 0.1200874 . 'relative height' bmse001329 6
120 . 0.06614468 . 'relative height' bmse001329 6
121 . 0.01334015 . 'relative height' bmse001329 6
122 . 1.074937 . 'relative height' bmse001329 6
123 . 0.07334217 . 'relative height' bmse001329 6
124 . 0.03966958 . 'relative height' bmse001329 6
125 . 0.08110155 . 'relative height' bmse001329 6
126 . 0.04770652 . 'relative height' bmse001329 6
127 . 0.0652528 . 'relative height' bmse001329 6
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 8.331431 . . . . . . . . . . . bmse001329 6
2 . 1 6.694454 . . . . . . . . . . . bmse001329 6
3 . 1 6.681343 . . . . . . . . . . . bmse001329 6
4 . 1 6.363334 . . . . . . . . . . . bmse001329 6
5 . 1 6.354266 . . . . . . . . . . . bmse001329 6
6 . 1 6.085943 . . . . . . . . . . . bmse001329 6
7 . 1 5.080134 . . . . . . . . . . . bmse001329 6
8 . 1 5.068372 . . . . . . . . . . . bmse001329 6
9 . 1 5.009442 . . . . . . . . . . . bmse001329 6
10 . 1 4.999649 . . . . . . . . . . . bmse001329 6
11 . 1 4.895985 . . . . . . . . . . . bmse001329 6
12 . 1 4.887651 . . . . . . . . . . . bmse001329 6
13 . 1 4.879538 . . . . . . . . . . . bmse001329 6
14 . 1 4.834765 . . . . . . . . . . . bmse001329 6
15 . 1 4.823664 . . . . . . . . . . . bmse001329 6
16 . 1 4.81671 . . . . . . . . . . . bmse001329 6
17 . 1 4.806194 . . . . . . . . . . . bmse001329 6
18 . 1 4.57178 . . . . . . . . . . . bmse001329 6
19 . 1 4.562026 . . . . . . . . . . . bmse001329 6
20 . 1 4.510849 . . . . . . . . . . . bmse001329 6
21 . 1 4.504787 . . . . . . . . . . . bmse001329 6
22 . 1 4.499691 . . . . . . . . . . . bmse001329 6
23 . 1 4.487978 . . . . . . . . . . . bmse001329 6
24 . 1 4.434528 . . . . . . . . . . . bmse001329 6
25 . 1 4.422951 . . . . . . . . . . . bmse001329 6
26 . 1 4.411755 . . . . . . . . . . . bmse001329 6
27 . 1 4.396574 . . . . . . . . . . . bmse001329 6
28 . 1 4.372437 . . . . . . . . . . . bmse001329 6
29 . 1 4.369757 . . . . . . . . . . . bmse001329 6
30 . 1 4.359239 . . . . . . . . . . . bmse001329 6
31 . 1 4.355604 . . . . . . . . . . . bmse001329 6
32 . 1 4.335218 . . . . . . . . . . . bmse001329 6
33 . 1 4.331289 . . . . . . . . . . . bmse001329 6
34 . 1 4.31458 . . . . . . . . . . . bmse001329 6
35 . 1 4.301185 . . . . . . . . . . . bmse001329 6
36 . 1 4.290357 . . . . . . . . . . . bmse001329 6
37 . 1 4.279105 . . . . . . . . . . . bmse001329 6
38 . 1 4.178335 . . . . . . . . . . . bmse001329 6
39 . 1 4.162673 . . . . . . . . . . . bmse001329 6
40 . 1 4.158444 . . . . . . . . . . . bmse001329 6
41 . 1 4.142695 . . . . . . . . . . . bmse001329 6
42 . 1 3.957936 . . . . . . . . . . . bmse001329 6
43 . 1 3.952665 . . . . . . . . . . . bmse001329 6
44 . 1 3.938355 . . . . . . . . . . . bmse001329 6
45 . 1 3.9331 . . . . . . . . . . . bmse001329 6
46 . 1 3.907765 . . . . . . . . . . . bmse001329 6
47 . 1 3.754832 . . . . . . . . . . . bmse001329 6
48 . 1 3.744349 . . . . . . . . . . . bmse001329 6
49 . 1 3.734132 . . . . . . . . . . . bmse001329 6
50 . 1 3.723765 . . . . . . . . . . . bmse001329 6
51 . 1 3.6868 . . . . . . . . . . . bmse001329 6
52 . 1 3.681909 . . . . . . . . . . . bmse001329 6
53 . 1 3.6674 . . . . . . . . . . . bmse001329 6
54 . 1 3.661175 . . . . . . . . . . . bmse001329 6
55 . 1 3.655625 . . . . . . . . . . . bmse001329 6
56 . 1 3.645155 . . . . . . . . . . . bmse001329 6
57 . 1 3.604479 . . . . . . . . . . . bmse001329 6
58 . 1 3.584249 . . . . . . . . . . . bmse001329 6
59 . 1 3.573461 . . . . . . . . . . . bmse001329 6
60 . 1 3.566879 . . . . . . . . . . . bmse001329 6
61 . 1 3.554015 . . . . . . . . . . . bmse001329 6
62 . 1 3.536359 . . . . . . . . . . . bmse001329 6
63 . 1 3.524888 . . . . . . . . . . . bmse001329 6
64 . 1 3.512329 . . . . . . . . . . . bmse001329 6
65 . 1 3.501694 . . . . . . . . . . . bmse001329 6
66 . 1 3.490573 . . . . . . . . . . . bmse001329 6
67 . 1 3.47994 . . . . . . . . . . . bmse001329 6
68 . 1 3.472215 . . . . . . . . . . . bmse001329 6
69 . 1 3.459787 . . . . . . . . . . . bmse001329 6
70 . 1 3.458742 . . . . . . . . . . . bmse001329 6
71 . 1 3.45768 . . . . . . . . . . . bmse001329 6
72 . 1 3.449818 . . . . . . . . . . . bmse001329 6
73 . 1 3.443874 . . . . . . . . . . . bmse001329 6
74 . 1 3.436898 . . . . . . . . . . . bmse001329 6
75 . 1 3.427207 . . . . . . . . . . . bmse001329 6
76 . 1 3.42442 . . . . . . . . . . . bmse001329 6
77 . 1 3.41964 . . . . . . . . . . . bmse001329 6
78 . 1 3.41547 . . . . . . . . . . . bmse001329 6
79 . 1 3.414864 . . . . . . . . . . . bmse001329 6
80 . 1 3.410803 . . . . . . . . . . . bmse001329 6
81 . 1 3.409914 . . . . . . . . . . . bmse001329 6
82 . 1 3.407936 . . . . . . . . . . . bmse001329 6
83 . 1 3.402 . . . . . . . . . . . bmse001329 6
84 . 1 3.399124 . . . . . . . . . . . bmse001329 6
85 . 1 3.344365 . . . . . . . . . . . bmse001329 6
86 . 1 3.3314 . . . . . . . . . . . bmse001329 6
87 . 1 3.319044 . . . . . . . . . . . bmse001329 6
88 . 1 3.306998 . . . . . . . . . . . bmse001329 6
89 . 1 3.305997 . . . . . . . . . . . bmse001329 6
90 . 1 3.304942 . . . . . . . . . . . bmse001329 6
91 . 1 3.299316 . . . . . . . . . . . bmse001329 6
92 . 1 3.284638 . . . . . . . . . . . bmse001329 6
93 . 1 3.266988 . . . . . . . . . . . bmse001329 6
94 . 1 3.2558 . . . . . . . . . . . bmse001329 6
95 . 1 3.216556 . . . . . . . . . . . bmse001329 6
96 . 1 3.210461 . . . . . . . . . . . bmse001329 6
97 . 1 3.198735 . . . . . . . . . . . bmse001329 6
98 . 1 3.192003 . . . . . . . . . . . bmse001329 6
99 . 1 3.186006 . . . . . . . . . . . bmse001329 6
100 . 1 3.178212 . . . . . . . . . . . bmse001329 6
101 . 1 3.170655 . . . . . . . . . . . bmse001329 6
102 . 1 3.164919 . . . . . . . . . . . bmse001329 6
103 . 1 3.159649 . . . . . . . . . . . bmse001329 6
104 . 1 3.152167 . . . . . . . . . . . bmse001329 6
105 . 1 3.14542 . . . . . . . . . . . bmse001329 6
106 . 1 2.969921 . . . . . . . . . . . bmse001329 6
107 . 1 2.960063 . . . . . . . . . . . bmse001329 6
108 . 1 2.953216 . . . . . . . . . . . bmse001329 6
109 . 1 2.944044 . . . . . . . . . . . bmse001329 6
110 . 1 2.937338 . . . . . . . . . . . bmse001329 6
111 . 1 2.927332 . . . . . . . . . . . bmse001329 6
112 . 1 2.763462 . . . . . . . . . . . bmse001329 6
113 . 1 2.754067 . . . . . . . . . . . bmse001329 6
114 . 1 2.739537 . . . . . . . . . . . bmse001329 6
115 . 1 2.730389 . . . . . . . . . . . bmse001329 6
116 . 1 2.512979 . . . . . . . . . . . bmse001329 6
117 . 1 2.509449 . . . . . . . . . . . bmse001329 6
118 . 1 2.505811 . . . . . . . . . . . bmse001329 6
119 . 1 2.502237 . . . . . . . . . . . bmse001329 6
120 . 1 2.498674 . . . . . . . . . . . bmse001329 6
121 . 1 1.916718 . . . . . . . . . . . bmse001329 6
122 . 1 1.892309 . . . . . . . . . . . bmse001329 6
123 . 1 1.874298 . . . . . . . . . . . bmse001329 6
124 . 1 1.38927 . . . . . . . . . . . bmse001329 6
125 . 1 1.365865 . . . . . . . . . . . bmse001329 6
126 . 1 1.342591 . . . . . . . . . . . bmse001329 6
127 . 1 1.233444 . . . . . . . . . . . bmse001329 6
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_13C_set02
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set02
_Spectral_peak_list.Entry_ID bmse001329
_Spectral_peak_list.ID 7
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 13
_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 2
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2
_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 . . . . . . bmse001329 7
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 . . bmse001329 7
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 . . . bmse001329 7
2 . . . bmse001329 7
3 . . . bmse001329 7
4 . . . bmse001329 7
5 . . . bmse001329 7
6 . . . bmse001329 7
7 . . . bmse001329 7
8 . . . bmse001329 7
9 . . . bmse001329 7
10 . . . bmse001329 7
11 . . . bmse001329 7
12 . . . bmse001329 7
13 . . . bmse001329 7
14 . . . bmse001329 7
15 . . . bmse001329 7
16 . . . bmse001329 7
17 . . . bmse001329 7
18 . . . bmse001329 7
19 . . . bmse001329 7
20 . . . bmse001329 7
21 . . . bmse001329 7
22 . . . bmse001329 7
23 . . . bmse001329 7
24 . . . bmse001329 7
25 . . . bmse001329 7
26 . . . bmse001329 7
27 . . . bmse001329 7
28 . . . bmse001329 7
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 . 0.1896942 . 'relative height' bmse001329 7
2 . 0.1385673 . 'relative height' bmse001329 7
3 . 0.1635227 . 'relative height' bmse001329 7
4 . 0.173792 . 'relative height' bmse001329 7
5 . 0.1350979 . 'relative height' bmse001329 7
6 . 0.121701 . 'relative height' bmse001329 7
7 . 0.06654177 . 'relative height' bmse001329 7
8 . 0.07569104 . 'relative height' bmse001329 7
9 . 0.1066498 . 'relative height' bmse001329 7
10 . 0.1647261 . 'relative height' bmse001329 7
11 . 0.1555711 . 'relative height' bmse001329 7
12 . 0.1141954 . 'relative height' bmse001329 7
13 . 0.1149036 . 'relative height' bmse001329 7
14 . 0.1208352 . 'relative height' bmse001329 7
15 . 0.1489926 . 'relative height' bmse001329 7
16 . 0.0867142 . 'relative height' bmse001329 7
17 . 0.08987795 . 'relative height' bmse001329 7
18 . 0.1223368 . 'relative height' bmse001329 7
19 . 0.0843409 . 'relative height' bmse001329 7
20 . 0.2118857 . 'relative height' bmse001329 7
21 . 0.1453643 . 'relative height' bmse001329 7
22 . 0.116761 . 'relative height' bmse001329 7
23 . 0.1209585 . 'relative height' bmse001329 7
24 . 0.09421317 . 'relative height' bmse001329 7
25 . 0.2609558 . 'relative height' bmse001329 7
26 . 0.1499678 . 'relative height' bmse001329 7
27 . 0.09313944 . 'relative height' bmse001329 7
28 . 0.264835 . 'relative height' bmse001329 7
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 . 1 172.388779 . . . . . . . . . . . bmse001329 7
2 . 1 170.425262 . . . . . . . . . . . bmse001329 7
3 . 1 104.108101 . . . . . . . . . . . bmse001329 7
4 . 1 99.675705 . . . . . . . . . . . bmse001329 7
5 . 1 99.659599 . . . . . . . . . . . bmse001329 7
6 . 1 96.6483 . . . . . . . . . . . bmse001329 7
7 . 1 92.070282 . . . . . . . . . . . bmse001329 7
8 . 1 81.190224 . . . . . . . . . . . bmse001329 7
9 . 1 80.905785 . . . . . . . . . . . bmse001329 7
10 . 1 75.93866 . . . . . . . . . . . bmse001329 7
11 . 1 75.889915 . . . . . . . . . . . bmse001329 7
12 . 1 74.904251 . . . . . . . . . . . bmse001329 7
13 . 1 74.768158 . . . . . . . . . . . bmse001329 7
14 . 1 74.47831 . . . . . . . . . . . bmse001329 7
15 . 1 73.27816 . . . . . . . . . . . bmse001329 7
16 . 1 72.093384 . . . . . . . . . . . bmse001329 7
17 . 1 71.26545 . . . . . . . . . . . bmse001329 7
18 . 1 71.197868 . . . . . . . . . . . bmse001329 7
19 . 1 69.885857 . . . . . . . . . . . bmse001329 7
20 . 1 68.585434 . . . . . . . . . . . bmse001329 7
21 . 1 67.261292 . . . . . . . . . . . bmse001329 7
22 . 1 66.679802 . . . . . . . . . . . bmse001329 7
23 . 1 63.27816 . . . . . . . . . . . bmse001329 7
24 . 1 60.462605 . . . . . . . . . . . bmse001329 7
25 . 1 60.37841 . . . . . . . . . . . bmse001329 7
26 . 1 52.966965 . . . . . . . . . . . bmse001329 7
27 . 1 42.027096 . . . . . . . . . . . bmse001329 7
28 . 1 22.545595 . . . . . . . . . . . bmse001329 7
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 . . . . 7 172.388779 1 . 1 1 1 BMET001329 C7 . . . bmse001329 7
2 1 . . . . 22 170.425262 1 . 1 1 1 BMET001329 C22 . . . bmse001329 7
3 1 . . . . 21 104.108101 1 . 1 1 1 BMET001329 C21 . . . bmse001329 7
4 1 . . . . 23 99.675705 1 . 1 1 1 BMET001329 C23 . . . bmse001329 7
6 1 . . . . 3 96.6483 1 . 1 1 1 BMET001329 C3 . . . bmse001329 7
8 1 . . . . 18 81.190224 1 . 1 1 1 BMET001329 C18 . . . bmse001329 7
26 1 . . . . 13 52.966965 1 . 1 1 1 BMET001329 C13 . . . bmse001329 7
27 1 . . . . 2 42.027096 1 . 1 1 1 BMET001329 C2 . . . bmse001329 7
28 1 . . . . 1 22.545595 1 . 1 1 1 BMET001329 C1 . . . bmse001329 7
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_DEPT90_set02
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set02
_Spectral_peak_list.Entry_ID bmse001329
_Spectral_peak_list.ID 8
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 14
_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 2
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2
_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 . . . . . . bmse001329 8
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 . . bmse001329 8
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 . . . bmse001329 8
2 . . . bmse001329 8
3 . . . bmse001329 8
4 . . . bmse001329 8
5 . . . bmse001329 8
6 . . . bmse001329 8
7 . . . bmse001329 8
8 . . . bmse001329 8
9 . . . bmse001329 8
10 . . . bmse001329 8
11 . . . bmse001329 8
12 . . . bmse001329 8
13 . . . bmse001329 8
14 . . . bmse001329 8
15 . . . bmse001329 8
16 . . . bmse001329 8
17 . . . bmse001329 8
18 . . . bmse001329 8
19 . . . bmse001329 8
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 . 10.95889 . 'relative height' bmse001329 8
2 . 7.519348 . 'relative height' bmse001329 8
3 . 4.74196 . 'relative height' bmse001329 8
4 . 5.014461 . 'relative height' bmse001329 8
5 . 6.421386 . 'relative height' bmse001329 8
6 . 11.64583 . 'relative height' bmse001329 8
7 . 10.85861 . 'relative height' bmse001329 8
8 . 7.135525 . 'relative height' bmse001329 8
9 . 7.34489 . 'relative height' bmse001329 8
10 . 7.713347 . 'relative height' bmse001329 8
11 . 9.450174 . 'relative height' bmse001329 8
12 . 5.351138 . 'relative height' bmse001329 8
13 . 5.973576 . 'relative height' bmse001329 8
14 . 8.765566 . 'relative height' bmse001329 8
15 . 5.475103 . 'relative height' bmse001329 8
16 . 15.0 . 'relative height' bmse001329 8
17 . 9.242187 . 'relative height' bmse001329 8
18 . 8.654529 . 'relative height' bmse001329 8
19 . 9.552051 . 'relative height' bmse001329 8
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 . 1 103.848274 . . . . . . . . . . . bmse001329 8
2 . 1 96.387703 . . . . . . . . . . . bmse001329 8
3 . 1 91.810127 . . . . . . . . . . . bmse001329 8
4 . 1 80.929047 . . . . . . . . . . . bmse001329 8
5 . 1 80.645653 . . . . . . . . . . . bmse001329 8
6 . 1 75.678467 . . . . . . . . . . . bmse001329 8
7 . 1 75.630241 . . . . . . . . . . . bmse001329 8
8 . 1 74.644005 . . . . . . . . . . . bmse001329 8
9 . 1 74.50824 . . . . . . . . . . . bmse001329 8
10 . 1 74.218742 . . . . . . . . . . . bmse001329 8
11 . 1 73.018326 . . . . . . . . . . . bmse001329 8
12 . 1 71.833351 . . . . . . . . . . . bmse001329 8
13 . 1 71.005341 . . . . . . . . . . . bmse001329 8
14 . 1 70.937225 . . . . . . . . . . . bmse001329 8
15 . 1 69.626015 . . . . . . . . . . . bmse001329 8
16 . 1 68.32502 . . . . . . . . . . . bmse001329 8
17 . 1 67.001755 . . . . . . . . . . . bmse001329 8
18 . 1 66.419922 . . . . . . . . . . . bmse001329 8
19 . 1 52.707397 . . . . . . . . . . . bmse001329 8
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_DEPT135_set02
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set02
_Spectral_peak_list.Entry_ID bmse001329
_Spectral_peak_list.ID 9
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 15
_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 2
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2
_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 . . . . . . bmse001329 9
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 . . bmse001329 9
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 . . . bmse001329 9
2 . . . bmse001329 9
3 . . . bmse001329 9
4 . . . bmse001329 9
5 . . . bmse001329 9
6 . . . bmse001329 9
7 . . . bmse001329 9
8 . . . bmse001329 9
9 . . . bmse001329 9
10 . . . bmse001329 9
11 . . . bmse001329 9
12 . . . bmse001329 9
13 . . . bmse001329 9
14 . . . bmse001329 9
15 . . . bmse001329 9
16 . . . bmse001329 9
17 . . . bmse001329 9
18 . . . bmse001329 9
19 . . . bmse001329 9
20 . . . bmse001329 9
21 . . . bmse001329 9
22 . . . bmse001329 9
23 . . . bmse001329 9
24 . . . bmse001329 9
25 . . . bmse001329 9
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 . 5.519805 . 'relative height' bmse001329 9
2 . 3.807475 . 'relative height' bmse001329 9
3 . 2.488111 . 'relative height' bmse001329 9
4 . 2.545965 . 'relative height' bmse001329 9
5 . 3.443329 . 'relative height' bmse001329 9
6 . 5.493601 . 'relative height' bmse001329 9
7 . 4.958809 . 'relative height' bmse001329 9
8 . 3.606227 . 'relative height' bmse001329 9
9 . 3.804647 . 'relative height' bmse001329 9
10 . 3.968723 . 'relative height' bmse001329 9
11 . 4.674286 . 'relative height' bmse001329 9
12 . 2.7547 . 'relative height' bmse001329 9
13 . 2.988896 . 'relative height' bmse001329 9
14 . 3.94699 . 'relative height' bmse001329 9
15 . 2.92851 . 'relative height' bmse001329 9
16 . 6.739964 . 'relative height' bmse001329 9
17 . 4.416033 . 'relative height' bmse001329 9
18 . 4.01169 . 'relative height' bmse001329 9
19 . -0.2943028 . 'relative height' bmse001329 9
20 . -4.966804 . 'relative height' bmse001329 9
21 . -3.771022 . 'relative height' bmse001329 9
22 . -10.73995 . 'relative height' bmse001329 9
23 . 4.578748 . 'relative height' bmse001329 9
24 . -3.61688 . 'relative height' bmse001329 9
25 . 15.0 . 'relative height' bmse001329 9
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 . 1 103.853523 . . . . . . . . . . . bmse001329 9
2 . 1 96.392578 . . . . . . . . . . . bmse001329 9
3 . 1 91.814896 . . . . . . . . . . . bmse001329 9
4 . 1 80.932838 . . . . . . . . . . . bmse001329 9
5 . 1 80.649727 . . . . . . . . . . . bmse001329 9
6 . 1 75.682037 . . . . . . . . . . . bmse001329 9
7 . 1 75.633751 . . . . . . . . . . . bmse001329 9
8 . 1 74.648125 . . . . . . . . . . . bmse001329 9
9 . 1 74.512596 . . . . . . . . . . . bmse001329 9
10 . 1 74.223015 . . . . . . . . . . . bmse001329 9
11 . 1 73.0224 . . . . . . . . . . . bmse001329 9
12 . 1 71.836922 . . . . . . . . . . . bmse001329 9
13 . 1 71.009277 . . . . . . . . . . . bmse001329 9
14 . 1 70.939537 . . . . . . . . . . . bmse001329 9
15 . 1 69.629494 . . . . . . . . . . . bmse001329 9
16 . 1 68.329514 . . . . . . . . . . . bmse001329 9
17 . 1 67.005333 . . . . . . . . . . . bmse001329 9
18 . 1 66.422104 . . . . . . . . . . . bmse001329 9
19 . 1 65.272148 . . . . . . . . . . . bmse001329 9
20 . 1 63.020359 . . . . . . . . . . . bmse001329 9
21 . 1 60.206234 . . . . . . . . . . . bmse001329 9
22 . 1 60.12162 . . . . . . . . . . . bmse001329 9
23 . 1 52.710289 . . . . . . . . . . . bmse001329 9
24 . 1 41.766022 . . . . . . . . . . . bmse001329 9
25 . 1 22.288734 . . . . . . . . . . . bmse001329 9
stop_
save_