#########################
# 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 bmse001327
_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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 1
2 . . . bmse001327 1
3 . . . bmse001327 1
4 . . . bmse001327 1
5 . . . bmse001327 1
6 . . . bmse001327 1
7 . . . bmse001327 1
8 . . . bmse001327 1
9 . . . bmse001327 1
10 . . . bmse001327 1
11 . . . bmse001327 1
12 . . . bmse001327 1
13 . . . bmse001327 1
14 . . . bmse001327 1
15 . . . bmse001327 1
16 . . . bmse001327 1
17 . . . bmse001327 1
18 . . . bmse001327 1
19 . . . bmse001327 1
20 . . . bmse001327 1
21 . . . bmse001327 1
22 . . . bmse001327 1
23 . . . bmse001327 1
24 . . . bmse001327 1
25 . . . bmse001327 1
26 . . . bmse001327 1
27 . . . bmse001327 1
28 . . . bmse001327 1
29 . . . bmse001327 1
30 . . . bmse001327 1
31 . . . bmse001327 1
32 . . . bmse001327 1
33 . . . bmse001327 1
34 . . . bmse001327 1
35 . . . bmse001327 1
36 . . . bmse001327 1
37 . . . bmse001327 1
38 . . . bmse001327 1
39 . . . bmse001327 1
40 . . . bmse001327 1
41 . . . bmse001327 1
42 . . . bmse001327 1
43 . . . bmse001327 1
44 . . . bmse001327 1
45 . . . bmse001327 1
46 . . . bmse001327 1
47 . . . bmse001327 1
48 . . . bmse001327 1
49 . . . bmse001327 1
50 . . . bmse001327 1
51 . . . bmse001327 1
52 . . . bmse001327 1
53 . . . bmse001327 1
54 . . . bmse001327 1
55 . . . bmse001327 1
56 . . . bmse001327 1
57 . . . bmse001327 1
58 . . . bmse001327 1
59 . . . bmse001327 1
60 . . . bmse001327 1
61 . . . bmse001327 1
62 . . . bmse001327 1
63 . . . bmse001327 1
64 . . . bmse001327 1
65 . . . bmse001327 1
66 . . . bmse001327 1
67 . . . bmse001327 1
68 . . . bmse001327 1
69 . . . bmse001327 1
70 . . . bmse001327 1
71 . . . bmse001327 1
72 . . . bmse001327 1
73 . . . bmse001327 1
74 . . . bmse001327 1
75 . . . bmse001327 1
76 . . . bmse001327 1
77 . . . bmse001327 1
78 . . . bmse001327 1
79 . . . bmse001327 1
80 . . . bmse001327 1
81 . . . bmse001327 1
82 . . . bmse001327 1
83 . . . bmse001327 1
84 . . . bmse001327 1
85 . . . bmse001327 1
86 . . . bmse001327 1
87 . . . bmse001327 1
88 . . . bmse001327 1
89 . . . bmse001327 1
90 . . . bmse001327 1
91 . . . bmse001327 1
92 . . . bmse001327 1
93 . . . bmse001327 1
94 . . . bmse001327 1
95 . . . bmse001327 1
96 . . . bmse001327 1
97 . . . bmse001327 1
98 . . . bmse001327 1
99 . . . bmse001327 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 . 1.030959 . 'relative height' bmse001327 1
2 . 1.091918 . 'relative height' bmse001327 1
3 . 0.6526829 . 'relative height' bmse001327 1
4 . 0.7205297 . 'relative height' bmse001327 1
5 . 1.483792 . 'relative height' bmse001327 1
6 . 1.527445 . 'relative height' bmse001327 1
7 . 0.2421351 . 'relative height' bmse001327 1
8 . 0.2663832 . 'relative height' bmse001327 1
9 . 3.211583 . 'relative height' bmse001327 1
10 . 2.546969 . 'relative height' bmse001327 1
11 . 3.57123 . 'relative height' bmse001327 1
12 . 2.798283 . 'relative height' bmse001327 1
13 . 0.2500747 . 'relative height' bmse001327 1
14 . 0.1840366 . 'relative height' bmse001327 1
15 . 2.413015 . 'relative height' bmse001327 1
16 . 2.719608 . 'relative height' bmse001327 1
17 . 0.3516793 . 'relative height' bmse001327 1
18 . 0.2821017 . 'relative height' bmse001327 1
19 . 0.2269109 . 'relative height' bmse001327 1
20 . 0.206907 . 'relative height' bmse001327 1
21 . 1.0395 . 'relative height' bmse001327 1
22 . 1.224894 . 'relative height' bmse001327 1
23 . 0.6492354 . 'relative height' bmse001327 1
24 . 0.5779115 . 'relative height' bmse001327 1
25 . 1.697673 . 'relative height' bmse001327 1
26 . 1.629451 . 'relative height' bmse001327 1
27 . 1.127123 . 'relative height' bmse001327 1
28 . 3.708917 . 'relative height' bmse001327 1
29 . 4.334295 . 'relative height' bmse001327 1
30 . 2.181168 . 'relative height' bmse001327 1
31 . 2.744451 . 'relative height' bmse001327 1
32 . 1.552659 . 'relative height' bmse001327 1
33 . 2.634715 . 'relative height' bmse001327 1
34 . 3.555849 . 'relative height' bmse001327 1
35 . 1.761206 . 'relative height' bmse001327 1
36 . 1.429143 . 'relative height' bmse001327 1
37 . 1.215452 . 'relative height' bmse001327 1
38 . 1.174959 . 'relative height' bmse001327 1
39 . 1.185579 . 'relative height' bmse001327 1
40 . 1.782034 . 'relative height' bmse001327 1
41 . 1.618929 . 'relative height' bmse001327 1
42 . 2.192245 . 'relative height' bmse001327 1
43 . 2.04389 . 'relative height' bmse001327 1
44 . 2.17818 . 'relative height' bmse001327 1
45 . 3.217019 . 'relative height' bmse001327 1
46 . 3.206204 . 'relative height' bmse001327 1
47 . 2.810337 . 'relative height' bmse001327 1
48 . 2.840063 . 'relative height' bmse001327 1
49 . 4.359487 . 'relative height' bmse001327 1
50 . 4.728961 . 'relative height' bmse001327 1
51 . 5.883793 . 'relative height' bmse001327 1
52 . 6.401713 . 'relative height' bmse001327 1
53 . 4.507472 . 'relative height' bmse001327 1
54 . 3.100908 . 'relative height' bmse001327 1
55 . 3.196678 . 'relative height' bmse001327 1
56 . 5.256807 . 'relative height' bmse001327 1
57 . 3.377113 . 'relative height' bmse001327 1
58 . 2.931889 . 'relative height' bmse001327 1
59 . 2.070059 . 'relative height' bmse001327 1
60 . 0.8913484 . 'relative height' bmse001327 1
61 . 0.8981566 . 'relative height' bmse001327 1
62 . 3.245171 . 'relative height' bmse001327 1
63 . 2.899447 . 'relative height' bmse001327 1
64 . 3.76388 . 'relative height' bmse001327 1
65 . 4.043643 . 'relative height' bmse001327 1
66 . 4.443245 . 'relative height' bmse001327 1
67 . 1.563069 . 'relative height' bmse001327 1
68 . 1.687245 . 'relative height' bmse001327 1
69 . 1.69956 . 'relative height' bmse001327 1
70 . 1.941294 . 'relative height' bmse001327 1
71 . 2.89686 . 'relative height' bmse001327 1
72 . 2.736283 . 'relative height' bmse001327 1
73 . 1.914826 . 'relative height' bmse001327 1
74 . 3.261222 . 'relative height' bmse001327 1
75 . 2.337017 . 'relative height' bmse001327 1
76 . 2.338068 . 'relative height' bmse001327 1
77 . 2.08139 . 'relative height' bmse001327 1
78 . 0.5775624 . 'relative height' bmse001327 1
79 . 1.940827 . 'relative height' bmse001327 1
80 . 1.554227 . 'relative height' bmse001327 1
81 . 1.516954 . 'relative height' bmse001327 1
82 . 1.350499 . 'relative height' bmse001327 1
83 . 1.338239 . 'relative height' bmse001327 1
84 . 1.412317 . 'relative height' bmse001327 1
85 . 1.246963 . 'relative height' bmse001327 1
86 . 1.064633 . 'relative height' bmse001327 1
87 . 1.053934 . 'relative height' bmse001327 1
88 . 1.077937 . 'relative height' bmse001327 1
89 . 0.9046013 . 'relative height' bmse001327 1
90 . 0.516172 . 'relative height' bmse001327 1
91 . 0.2571219 . 'relative height' bmse001327 1
92 . 0.711408 . 'relative height' bmse001327 1
93 . 0.3183832 . 'relative height' bmse001327 1
94 . 1.003348 . 'relative height' bmse001327 1
95 . 0.3667954 . 'relative height' bmse001327 1
96 . 0.7160367 . 'relative height' bmse001327 1
97 . 0.2404671 . 'relative height' bmse001327 1
98 . 1.17414 . 'relative height' bmse001327 1
99 . 15.0 . 'relative height' bmse001327 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 5.22179 . . . . . . . . . . . bmse001327 1
2 . 1 5.214276 . . . . . . . . . . . bmse001327 1
3 . 1 4.729151 . . . . . . . . . . . bmse001327 1
4 . 1 4.712321 . . . . . . . . . . . bmse001327 1
5 . 1 4.666335 . . . . . . . . . . . bmse001327 1
6 . 1 4.650351 . . . . . . . . . . . bmse001327 1
7 . 1 4.538639 . . . . . . . . . . . bmse001327 1
8 . 1 4.522539 . . . . . . . . . . . bmse001327 1
9 . 1 4.447375 . . . . . . . . . . . bmse001327 1
10 . 1 4.443936 . . . . . . . . . . . bmse001327 1
11 . 1 4.43193 . . . . . . . . . . . bmse001327 1
12 . 1 4.428145 . . . . . . . . . . . bmse001327 1
13 . 1 4.39656 . . . . . . . . . . . bmse001327 1
14 . 1 4.382349 . . . . . . . . . . . bmse001327 1
15 . 1 4.152306 . . . . . . . . . . . bmse001327 1
16 . 1 4.145589 . . . . . . . . . . . bmse001327 1
17 . 1 4.124457 . . . . . . . . . . . bmse001327 1
18 . 1 4.117756 . . . . . . . . . . . bmse001327 1
19 . 1 4.104315 . . . . . . . . . . . bmse001327 1
20 . 1 4.097697 . . . . . . . . . . . bmse001327 1
21 . 1 3.958936 . . . . . . . . . . . bmse001327 1
22 . 1 3.955071 . . . . . . . . . . . bmse001327 1
23 . 1 3.949459 . . . . . . . . . . . bmse001327 1
24 . 1 3.944407 . . . . . . . . . . . bmse001327 1
25 . 1 3.934365 . . . . . . . . . . . bmse001327 1
26 . 1 3.930797 . . . . . . . . . . . bmse001327 1
27 . 1 3.925 . . . . . . . . . . . bmse001327 1
28 . 1 3.914071 . . . . . . . . . . . bmse001327 1
29 . 1 3.907164 . . . . . . . . . . . bmse001327 1
30 . 1 3.899122 . . . . . . . . . . . bmse001327 1
31 . 1 3.895366 . . . . . . . . . . . bmse001327 1
32 . 1 3.889079 . . . . . . . . . . . bmse001327 1
33 . 1 3.883214 . . . . . . . . . . . bmse001327 1
34 . 1 3.878803 . . . . . . . . . . . bmse001327 1
35 . 1 3.86951 . . . . . . . . . . . bmse001327 1
36 . 1 3.865226 . . . . . . . . . . . bmse001327 1
37 . 1 3.850422 . . . . . . . . . . . bmse001327 1
38 . 1 3.841043 . . . . . . . . . . . bmse001327 1
39 . 1 3.837922 . . . . . . . . . . . bmse001327 1
40 . 1 3.828688 . . . . . . . . . . . bmse001327 1
41 . 1 3.818 . . . . . . . . . . . bmse001327 1
42 . 1 3.811534 . . . . . . . . . . . bmse001327 1
43 . 1 3.802775 . . . . . . . . . . . bmse001327 1
44 . 1 3.800077 . . . . . . . . . . . bmse001327 1
45 . 1 3.792368 . . . . . . . . . . . bmse001327 1
46 . 1 3.785768 . . . . . . . . . . . bmse001327 1
47 . 1 3.778824 . . . . . . . . . . . bmse001327 1
48 . 1 3.775044 . . . . . . . . . . . bmse001327 1
49 . 1 3.768392 . . . . . . . . . . . bmse001327 1
50 . 1 3.755694 . . . . . . . . . . . bmse001327 1
51 . 1 3.752083 . . . . . . . . . . . bmse001327 1
52 . 1 3.747366 . . . . . . . . . . . bmse001327 1
53 . 1 3.738465 . . . . . . . . . . . bmse001327 1
54 . 1 3.732487 . . . . . . . . . . . bmse001327 1
55 . 1 3.724706 . . . . . . . . . . . bmse001327 1
56 . 1 3.71473 . . . . . . . . . . . bmse001327 1
57 . 1 3.705951 . . . . . . . . . . . bmse001327 1
58 . 1 3.698431 . . . . . . . . . . . bmse001327 1
59 . 1 3.690959 . . . . . . . . . . . bmse001327 1
60 . 1 3.674665 . . . . . . . . . . . bmse001327 1
61 . 1 3.671469 . . . . . . . . . . . bmse001327 1
62 . 1 3.653928 . . . . . . . . . . . bmse001327 1
63 . 1 3.646778 . . . . . . . . . . . bmse001327 1
64 . 1 3.640146 . . . . . . . . . . . bmse001327 1
65 . 1 3.634238 . . . . . . . . . . . bmse001327 1
66 . 1 3.627166 . . . . . . . . . . . bmse001327 1
67 . 1 3.620165 . . . . . . . . . . . bmse001327 1
68 . 1 3.611061 . . . . . . . . . . . bmse001327 1
69 . 1 3.60254 . . . . . . . . . . . bmse001327 1
70 . 1 3.594771 . . . . . . . . . . . bmse001327 1
71 . 1 3.584339 . . . . . . . . . . . bmse001327 1
72 . 1 3.578317 . . . . . . . . . . . bmse001327 1
73 . 1 3.575025 . . . . . . . . . . . bmse001327 1
74 . 1 3.565387 . . . . . . . . . . . bmse001327 1
75 . 1 3.558507 . . . . . . . . . . . bmse001327 1
76 . 1 3.546964 . . . . . . . . . . . bmse001327 1
77 . 1 3.532564 . . . . . . . . . . . bmse001327 1
78 . 1 3.524369 . . . . . . . . . . . bmse001327 1
79 . 1 3.516974 . . . . . . . . . . . bmse001327 1
80 . 1 3.512803 . . . . . . . . . . . bmse001327 1
81 . 1 3.497086 . . . . . . . . . . . bmse001327 1
82 . 1 3.493132 . . . . . . . . . . . bmse001327 1
83 . 1 3.488687 . . . . . . . . . . . bmse001327 1
84 . 1 3.483378 . . . . . . . . . . . bmse001327 1
85 . 1 3.47869 . . . . . . . . . . . bmse001327 1
86 . 1 3.473361 . . . . . . . . . . . bmse001327 1
87 . 1 3.468827 . . . . . . . . . . . bmse001327 1
88 . 1 3.463875 . . . . . . . . . . . bmse001327 1
89 . 1 3.458889 . . . . . . . . . . . bmse001327 1
90 . 1 3.44963 . . . . . . . . . . . bmse001327 1
91 . 1 3.432039 . . . . . . . . . . . bmse001327 1
92 . 1 3.293494 . . . . . . . . . . . bmse001327 1
93 . 1 3.288815 . . . . . . . . . . . bmse001327 1
94 . 1 3.276153 . . . . . . . . . . . bmse001327 1
95 . 1 3.264324 . . . . . . . . . . . bmse001327 1
96 . 1 3.259145 . . . . . . . . . . . bmse001327 1
97 . 1 2.128914 . . . . . . . . . . . bmse001327 1
98 . 1 2.03151 . . . . . . . . . . . bmse001327 1
99 . 1 2.022038 . . . . . . . . . . . bmse001327 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 bmse001327
_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 . . . . . . bmse001327 10
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 10
2 . . . bmse001327 10
3 . . . bmse001327 10
4 . . . bmse001327 10
5 . . . bmse001327 10
6 . . . bmse001327 10
7 . . . bmse001327 10
8 . . . bmse001327 10
9 . . . bmse001327 10
10 . . . bmse001327 10
11 . . . bmse001327 10
12 . . . bmse001327 10
13 . . . bmse001327 10
14 . . . bmse001327 10
15 . . . bmse001327 10
16 . . . bmse001327 10
17 . . . bmse001327 10
18 . . . bmse001327 10
19 . . . bmse001327 10
20 . . . bmse001327 10
21 . . . bmse001327 10
22 . . . bmse001327 10
23 . . . bmse001327 10
24 . . . bmse001327 10
25 . . . bmse001327 10
26 . . . bmse001327 10
27 . . . bmse001327 10
28 . . . bmse001327 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 . 124583.5810546875 . 'relative height' bmse001327 10
2 . 96976.5947265625 . 'relative height' bmse001327 10
3 . 103194.1728515625 . 'relative height' bmse001327 10
4 . 63226.966796875 . 'relative height' bmse001327 10
5 . 61693.419921875 . 'relative height' bmse001327 10
6 . 82395.6181640625 . 'relative height' bmse001327 10
7 . 81501.6044921875 . 'relative height' bmse001327 10
8 . 83470.2900390625 . 'relative height' bmse001327 10
9 . 99210.2783203125 . 'relative height' bmse001327 10
10 . 117636.1376953125 . 'relative height' bmse001327 10
11 . 139333.17578125 . 'relative height' bmse001327 10
12 . 101978.1416015625 . 'relative height' bmse001327 10
13 . 50918.4765625 . 'relative height' bmse001327 10
14 . 128730.1005859375 . 'relative height' bmse001327 10
15 . 58489.0458984375 . 'relative height' bmse001327 10
16 . 45381.357421875 . 'relative height' bmse001327 10
17 . 130496.6796875 . 'relative height' bmse001327 10
18 . 57012.5263671875 . 'relative height' bmse001327 10
19 . 96229.5458984375 . 'relative height' bmse001327 10
20 . 73072.0009765625 . 'relative height' bmse001327 10
21 . 118721.3916015625 . 'relative height' bmse001327 10
22 . 116852.6318359375 . 'relative height' bmse001327 10
23 . 129251.517578125 . 'relative height' bmse001327 10
24 . 482219.9267578125 . 'relative height' bmse001327 10
25 . 66176.09375 . 'relative height' bmse001327 10
26 . 95152.5888671875 . 'relative height' bmse001327 10
27 . 71737.9248046875 . 'relative height' bmse001327 10
28 . 244535.6962890625 . 'relative height' bmse001327 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 . 1 103.6631844498626 . . . . . . . . . . . bmse001327 10
1 . 2 4.112925775500562 . . . . . . . . . . . bmse001327 10
2 . 1 103.25882451051916 . . . . . . . . . . . bmse001327 10
2 . 2 4.238379851188677 . . . . . . . . . . . bmse001327 10
3 . 1 101.34730479725928 . . . . . . . . . . . bmse001327 10
3 . 2 4.774634527659444 . . . . . . . . . . . bmse001327 10
4 . 1 96.38470554168075 . . . . . . . . . . . bmse001327 10
4 . 2 4.32201590164742 . . . . . . . . . . . bmse001327 10
5 . 1 91.82646622544566 . . . . . . . . . . . bmse001327 10
5 . 2 4.8804095326513846 . . . . . . . . . . . bmse001327 10
6 . 1 84.63090483338607 . . . . . . . . . . . bmse001327 10
6 . 2 3.5864571082037635 . . . . . . . . . . . bmse001327 10
7 . 1 81.63898482685512 . . . . . . . . . . . bmse001327 10
7 . 2 3.4589958024345395 . . . . . . . . . . . bmse001327 10
8 . 1 80.97591066324557 . . . . . . . . . . . bmse001327 10
8 . 2 3.275404747335749 . . . . . . . . . . . bmse001327 10
9 . 1 75.88804975414774 . . . . . . . . . . . bmse001327 10
9 . 2 3.1565485914387406 . . . . . . . . . . . bmse001327 10
10 . 1 75.47154015066724 . . . . . . . . . . . bmse001327 10
10 . 2 3.4467445420335032 . . . . . . . . . . . bmse001327 10
11 . 1 75.0133795868387 . . . . . . . . . . . bmse001327 10
11 . 2 3.475230034116425 . . . . . . . . . . . bmse001327 10
12 . 1 74.55521902301014 . . . . . . . . . . . bmse001327 10
12 . 2 3.2669298732600613 . . . . . . . . . . . bmse001327 10
13 . 1 74.20118586005171 . . . . . . . . . . . bmse001327 10
13 . 2 2.9553698036031073 . . . . . . . . . . . bmse001327 10
14 . 1 72.5351474461297 . . . . . . . . . . . bmse001327 10
14 . 2 3.307877768129261 . . . . . . . . . . . bmse001327 10
15 . 1 71.84790660038686 . . . . . . . . . . . bmse001327 10
15 . 2 3.1618896212042884 . . . . . . . . . . . bmse001327 10
16 . 1 71.13984027447 . . . . . . . . . . . bmse001327 10
16 . 2 3.544663421068546 . . . . . . . . . . . bmse001327 10
17 . 1 70.34847202785704 . . . . . . . . . . . bmse001327 10
17 . 2 3.3114384546396263 . . . . . . . . . . . bmse001327 10
18 . 1 69.51545282089604 . . . . . . . . . . . bmse001327 10
18 . 2 3.703113970779797 . . . . . . . . . . . bmse001327 10
19 . 1 69.26554705880774 . . . . . . . . . . . bmse001327 10
19 . 2 3.4414035122679554 . . . . . . . . . . . bmse001327 10
20 . 1 68.43252785184673 . . . . . . . . . . . bmse001327 10
20 . 2 3.206398202583853 . . . . . . . . . . . bmse001327 10
21 . 1 67.9951927681922 . . . . . . . . . . . bmse001327 10
21 . 2 3.5873916591929285 . . . . . . . . . . . bmse001327 10
22 . 1 67.22465000175328 . . . . . . . . . . . bmse001327 10
22 . 2 3.843761087939222 . . . . . . . . . . . bmse001327 10
23 . 1 60.65292339816262 . . . . . . . . . . . bmse001327 10
23 . 2 3.6547251826022236 . . . . . . . . . . . bmse001327 10
24 . 1 60.24468256759806 . . . . . . . . . . . bmse001327 10
24 . 2 3.489740445787609 . . . . . . . . . . . bmse001327 10
25 . 1 60.215522508272024 . . . . . . . . . . . bmse001327 10
25 . 2 3.7340849294244434 . . . . . . . . . . . bmse001327 10
26 . 1 59.9822420336637 . . . . . . . . . . . bmse001327 10
26 . 2 3.642194696261873 . . . . . . . . . . . bmse001327 10
27 . 1 54.791751473628636 . . . . . . . . . . . bmse001327 10
27 . 2 3.418734356525623 . . . . . . . . . . . bmse001327 10
28 . 1 23.07666763905557 . . . . . . . . . . . bmse001327 10
28 . 2 1.8065811563049572 . . . . . . . . . . . bmse001327 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 bmse001327
_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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 2
2 . . . bmse001327 2
3 . . . bmse001327 2
4 . . . bmse001327 2
5 . . . bmse001327 2
6 . . . bmse001327 2
7 . . . bmse001327 2
8 . . . bmse001327 2
9 . . . bmse001327 2
10 . . . bmse001327 2
11 . . . bmse001327 2
12 . . . bmse001327 2
13 . . . bmse001327 2
14 . . . bmse001327 2
15 . . . bmse001327 2
16 . . . bmse001327 2
17 . . . bmse001327 2
18 . . . bmse001327 2
19 . . . bmse001327 2
20 . . . bmse001327 2
21 . . . bmse001327 2
22 . . . bmse001327 2
23 . . . bmse001327 2
24 . . . bmse001327 2
25 . . . bmse001327 2
26 . . . bmse001327 2
27 . . . bmse001327 2
28 . . . bmse001327 2
29 . . . bmse001327 2
30 . . . bmse001327 2
31 . . . bmse001327 2
32 . . . bmse001327 2
33 . . . bmse001327 2
34 . . . bmse001327 2
35 . . . bmse001327 2
36 . . . bmse001327 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 . 8.355806 . 'relative height' bmse001327 2
2 . 11.68644 . 'relative height' bmse001327 2
3 . 8.842254 . 'relative height' bmse001327 2
4 . 9.648638 . 'relative height' bmse001327 2
5 . 8.512937 . 'relative height' bmse001327 2
6 . 3.853158 . 'relative height' bmse001327 2
7 . 15.0 . 'relative height' bmse001327 2
8 . 5.018202 . 'relative height' bmse001327 2
9 . 7.287397 . 'relative height' bmse001327 2
10 . 2.280541 . 'relative height' bmse001327 2
11 . 12.81821 . 'relative height' bmse001327 2
12 . 10.83308 . 'relative height' bmse001327 2
13 . 11.01627 . 'relative height' bmse001327 2
14 . 8.309383 . 'relative height' bmse001327 2
15 . 7.857778 . 'relative height' bmse001327 2
16 . 8.050208 . 'relative height' bmse001327 2
17 . 2.268104 . 'relative height' bmse001327 2
18 . 12.15236 . 'relative height' bmse001327 2
19 . 5.201587 . 'relative height' bmse001327 2
20 . 4.857661 . 'relative height' bmse001327 2
21 . 1.59272 . 'relative height' bmse001327 2
22 . 13.32706 . 'relative height' bmse001327 2
23 . 5.120849 . 'relative height' bmse001327 2
24 . 5.480298 . 'relative height' bmse001327 2
25 . 8.001218 . 'relative height' bmse001327 2
26 . 11.76958 . 'relative height' bmse001327 2
27 . 10.47127 . 'relative height' bmse001327 2
28 . 5.335941 . 'relative height' bmse001327 2
29 . 7.059747 . 'relative height' bmse001327 2
30 . 14.3163 . 'relative height' bmse001327 2
31 . 9.583774 . 'relative height' bmse001327 2
32 . 7.799474 . 'relative height' bmse001327 2
33 . 5.924199 . 'relative height' bmse001327 2
34 . 3.349366 . 'relative height' bmse001327 2
35 . 9.15127 . 'relative height' bmse001327 2
36 . 13.1289 . 'relative height' bmse001327 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 . 1 177.751038 . . . . . . . . . . . bmse001327 2
2 . 1 106.227516 . . . . . . . . . . . bmse001327 2
3 . 1 105.642807 . . . . . . . . . . . bmse001327 2
4 . 1 105.339493 . . . . . . . . . . . bmse001327 2
5 . 1 98.473175 . . . . . . . . . . . bmse001327 2
6 . 1 94.536621 . . . . . . . . . . . bmse001327 2
7 . 1 84.711243 . . . . . . . . . . . bmse001327 2
8 . 1 81.047203 . . . . . . . . . . . bmse001327 2
9 . 1 80.937576 . . . . . . . . . . . bmse001327 2
10 . 1 78.093323 . . . . . . . . . . . bmse001327 2
11 . 1 78.015358 . . . . . . . . . . . bmse001327 2
12 . 1 77.90905 . . . . . . . . . . . bmse001327 2
13 . 1 77.630241 . . . . . . . . . . . bmse001327 2
14 . 1 77.534859 . . . . . . . . . . . bmse001327 2
15 . 1 77.073097 . . . . . . . . . . . bmse001327 2
16 . 1 76.501137 . . . . . . . . . . . bmse001327 2
17 . 1 75.22496 . . . . . . . . . . . bmse001327 2
18 . 1 75.170151 . . . . . . . . . . . bmse001327 2
19 . 1 74.125626 . . . . . . . . . . . bmse001327 2
20 . 1 73.840561 . . . . . . . . . . . bmse001327 2
21 . 1 73.679115 . . . . . . . . . . . bmse001327 2
22 . 1 73.403282 . . . . . . . . . . . bmse001327 2
23 . 1 72.850319 . . . . . . . . . . . bmse001327 2
24 . 1 72.765175 . . . . . . . . . . . bmse001327 2
25 . 1 72.742668 . . . . . . . . . . . bmse001327 2
26 . 1 71.241905 . . . . . . . . . . . bmse001327 2
27 . 1 71.155632 . . . . . . . . . . . bmse001327 2
28 . 1 71.072807 . . . . . . . . . . . bmse001327 2
29 . 1 71.05188 . . . . . . . . . . . bmse001327 2
30 . 1 63.752628 . . . . . . . . . . . bmse001327 2
31 . 1 63.698521 . . . . . . . . . . . bmse001327 2
32 . 1 63.183346 . . . . . . . . . . . bmse001327 2
33 . 1 62.766193 . . . . . . . . . . . bmse001327 2
34 . 1 62.631554 . . . . . . . . . . . bmse001327 2
35 . 1 57.42865 . . . . . . . . . . . bmse001327 2
36 . 1 24.958759 . . . . . . . . . . . bmse001327 2
stop_
loop_
_Assigned_spectral_transition.Spectral_transition_ID
_Assigned_spectral_transition.Spectral_dim_ID
_Assigned_spectral_transition.Contribution_fractional_val
_Assigned_spectral_transition.Peak_ID
_Assigned_spectral_transition.Set_ID
_Assigned_spectral_transition.Magnetization_linkage_ID
_Assigned_spectral_transition.Assembly_atom_ID
_Assigned_spectral_transition.Val
_Assigned_spectral_transition.Assigned_chem_shift_list_ID
_Assigned_spectral_transition.Atom_chem_shift_ID
_Assigned_spectral_transition.Entity_assembly_ID
_Assigned_spectral_transition.Entity_ID
_Assigned_spectral_transition.Comp_index_ID
_Assigned_spectral_transition.Comp_ID
_Assigned_spectral_transition.Atom_ID
_Assigned_spectral_transition.Figure_of_merit
_Assigned_spectral_transition.Resonance_ID
_Assigned_spectral_transition.Details
_Assigned_spectral_transition.Entry_ID
_Assigned_spectral_transition.Spectral_peak_list_ID
1 1 . . . . 6 177.751038 1 . 1 1 1 BMET001327 C6 . . . bmse001327 2
5 1 . . . . 23 98.473175 1 . 1 1 1 BMET001327 C23 . . . bmse001327 2
7 1 . . . . 21 84.711243 1 . 1 1 1 BMET001327 C21 . . . bmse001327 2
29 1 . . . . 19 71.05188 1 . 1 1 1 BMET001327 C19 . . . bmse001327 2
33 1 . . . . 5 62.766193 1 . 1 1 1 BMET001327 C5 . . . bmse001327 2
35 1 . . . . 11 57.42865 1 . 1 1 1 BMET001327 C11 . . . bmse001327 2
36 1 . . . . 1 24.958759 1 . 1 1 1 BMET001327 C1 . . . bmse001327 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 bmse001327
_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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 3
2 . . . bmse001327 3
3 . . . bmse001327 3
4 . . . bmse001327 3
5 . . . bmse001327 3
6 . . . bmse001327 3
7 . . . bmse001327 3
8 . . . bmse001327 3
9 . . . bmse001327 3
10 . . . bmse001327 3
11 . . . bmse001327 3
12 . . . bmse001327 3
13 . . . bmse001327 3
14 . . . bmse001327 3
15 . . . bmse001327 3
16 . . . bmse001327 3
17 . . . bmse001327 3
18 . . . bmse001327 3
19 . . . bmse001327 3
20 . . . bmse001327 3
21 . . . bmse001327 3
22 . . . bmse001327 3
23 . . . bmse001327 3
24 . . . bmse001327 3
25 . . . bmse001327 3
26 . . . bmse001327 3
27 . . . bmse001327 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 . 12.34253 . 'relative height' bmse001327 3
2 . 9.79007 . 'relative height' bmse001327 3
3 . 6.787671 . 'relative height' bmse001327 3
4 . 10.45371 . 'relative height' bmse001327 3
5 . 9.077302 . 'relative height' bmse001327 3
6 . 4.609553 . 'relative height' bmse001327 3
7 . 15.0 . 'relative height' bmse001327 3
8 . 4.908377 . 'relative height' bmse001327 3
9 . 7.20488 . 'relative height' bmse001327 3
10 . 13.94625 . 'relative height' bmse001327 3
11 . 11.70299 . 'relative height' bmse001327 3
12 . 12.0438 . 'relative height' bmse001327 3
13 . 9.223205 . 'relative height' bmse001327 3
14 . 8.48167 . 'relative height' bmse001327 3
15 . 9.144834 . 'relative height' bmse001327 3
16 . 12.15541 . 'relative height' bmse001327 3
17 . 5.241361 . 'relative height' bmse001327 3
18 . 5.310584 . 'relative height' bmse001327 3
19 . 13.60105 . 'relative height' bmse001327 3
20 . 5.504729 . 'relative height' bmse001327 3
21 . 5.680513 . 'relative height' bmse001327 3
22 . 8.39685 . 'relative height' bmse001327 3
23 . 14.40873 . 'relative height' bmse001327 3
24 . 11.61617 . 'relative height' bmse001327 3
25 . 6.506322 . 'relative height' bmse001327 3
26 . 8.830443 . 'relative height' bmse001327 3
27 . 9.754286 . 'relative height' bmse001327 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 . 1 106.224213 . . . . . . . . . . . bmse001327 3
2 . 1 105.638039 . . . . . . . . . . . bmse001327 3
3 . 1 105.616364 . . . . . . . . . . . bmse001327 3
4 . 1 105.338463 . . . . . . . . . . . bmse001327 3
5 . 1 98.46907 . . . . . . . . . . . bmse001327 3
6 . 1 94.534348 . . . . . . . . . . . bmse001327 3
7 . 1 84.706139 . . . . . . . . . . . bmse001327 3
8 . 1 81.040062 . . . . . . . . . . . bmse001327 3
9 . 1 80.929535 . . . . . . . . . . . bmse001327 3
10 . 1 78.011009 . . . . . . . . . . . bmse001327 3
11 . 1 77.904137 . . . . . . . . . . . bmse001327 3
12 . 1 77.627129 . . . . . . . . . . . bmse001327 3
13 . 1 77.532089 . . . . . . . . . . . bmse001327 3
14 . 1 77.069504 . . . . . . . . . . . bmse001327 3
15 . 1 76.498352 . . . . . . . . . . . bmse001327 3
16 . 1 75.165146 . . . . . . . . . . . bmse001327 3
17 . 1 74.122665 . . . . . . . . . . . bmse001327 3
18 . 1 73.835907 . . . . . . . . . . . bmse001327 3
19 . 1 73.398888 . . . . . . . . . . . bmse001327 3
20 . 1 72.848488 . . . . . . . . . . . bmse001327 3
21 . 1 72.762642 . . . . . . . . . . . bmse001327 3
22 . 1 72.738861 . . . . . . . . . . . bmse001327 3
23 . 1 71.238625 . . . . . . . . . . . bmse001327 3
24 . 1 71.150764 . . . . . . . . . . . bmse001327 3
25 . 1 71.071045 . . . . . . . . . . . bmse001327 3
26 . 1 71.049393 . . . . . . . . . . . bmse001327 3
27 . 1 57.424953 . . . . . . . . . . . bmse001327 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 bmse001327
_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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 4
2 . . . bmse001327 4
3 . . . bmse001327 4
4 . . . bmse001327 4
5 . . . bmse001327 4
6 . . . bmse001327 4
7 . . . bmse001327 4
8 . . . bmse001327 4
9 . . . bmse001327 4
10 . . . bmse001327 4
11 . . . bmse001327 4
12 . . . bmse001327 4
13 . . . bmse001327 4
14 . . . bmse001327 4
15 . . . bmse001327 4
16 . . . bmse001327 4
17 . . . bmse001327 4
18 . . . bmse001327 4
19 . . . bmse001327 4
20 . . . bmse001327 4
21 . . . bmse001327 4
22 . . . bmse001327 4
23 . . . bmse001327 4
24 . . . bmse001327 4
25 . . . bmse001327 4
26 . . . bmse001327 4
27 . . . bmse001327 4
28 . . . bmse001327 4
29 . . . bmse001327 4
30 . . . bmse001327 4
31 . . . bmse001327 4
32 . . . bmse001327 4
33 . . . bmse001327 4
34 . . . bmse001327 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 . 8.16778 . 'relative height' bmse001327 4
2 . 6.115841 . 'relative height' bmse001327 4
3 . 3.822631 . 'relative height' bmse001327 4
4 . 6.685854 . 'relative height' bmse001327 4
5 . 6.77242 . 'relative height' bmse001327 4
6 . 2.963432 . 'relative height' bmse001327 4
7 . 5.191383 . 'relative height' bmse001327 4
8 . 8.863408 . 'relative height' bmse001327 4
9 . 3.043017 . 'relative height' bmse001327 4
10 . 5.300167 . 'relative height' bmse001327 4
11 . 9.479189 . 'relative height' bmse001327 4
12 . 7.226594 . 'relative height' bmse001327 4
13 . 8.113385 . 'relative height' bmse001327 4
14 . 6.901315 . 'relative height' bmse001327 4
15 . 6.498253 . 'relative height' bmse001327 4
16 . 7.057292 . 'relative height' bmse001327 4
17 . 7.437524 . 'relative height' bmse001327 4
18 . 3.869721 . 'relative height' bmse001327 4
19 . 3.318942 . 'relative height' bmse001327 4
20 . 9.913512 . 'relative height' bmse001327 4
21 . 4.179194 . 'relative height' bmse001327 4
22 . 3.583062 . 'relative height' bmse001327 4
23 . 5.092352 . 'relative height' bmse001327 4
24 . 10.29579 . 'relative height' bmse001327 4
25 . 7.545517 . 'relative height' bmse001327 4
26 . 3.57328 . 'relative height' bmse001327 4
27 . 5.378951 . 'relative height' bmse001327 4
28 . -15.0 . 'relative height' bmse001327 4
29 . -8.186856 . 'relative height' bmse001327 4
30 . -7.949606 . 'relative height' bmse001327 4
31 . -5.681747 . 'relative height' bmse001327 4
32 . -3.623547 . 'relative height' bmse001327 4
33 . 6.299996 . 'relative height' bmse001327 4
34 . 11.39538 . 'relative height' bmse001327 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 . 1 106.222328 . . . . . . . . . . . bmse001327 4
2 . 1 105.636604 . . . . . . . . . . . bmse001327 4
3 . 1 105.613831 . . . . . . . . . . . bmse001327 4
4 . 1 105.337341 . . . . . . . . . . . bmse001327 4
5 . 1 98.467438 . . . . . . . . . . . bmse001327 4
6 . 1 94.532799 . . . . . . . . . . . bmse001327 4
7 . 1 84.72718 . . . . . . . . . . . bmse001327 4
8 . 1 84.705292 . . . . . . . . . . . bmse001327 4
9 . 1 81.040443 . . . . . . . . . . . bmse001327 4
10 . 1 80.928589 . . . . . . . . . . . bmse001327 4
11 . 1 78.009949 . . . . . . . . . . . bmse001327 4
12 . 1 77.903397 . . . . . . . . . . . bmse001327 4
13 . 1 77.626579 . . . . . . . . . . . bmse001327 4
14 . 1 77.531654 . . . . . . . . . . . bmse001327 4
15 . 1 77.069092 . . . . . . . . . . . bmse001327 4
16 . 1 76.498039 . . . . . . . . . . . bmse001327 4
17 . 1 75.164871 . . . . . . . . . . . bmse001327 4
18 . 1 74.121605 . . . . . . . . . . . bmse001327 4
19 . 1 73.836349 . . . . . . . . . . . bmse001327 4
20 . 1 73.398232 . . . . . . . . . . . bmse001327 4
21 . 1 72.84845 . . . . . . . . . . . bmse001327 4
22 . 1 72.762352 . . . . . . . . . . . bmse001327 4
23 . 1 72.738617 . . . . . . . . . . . bmse001327 4
24 . 1 71.2379 . . . . . . . . . . . bmse001327 4
25 . 1 71.150406 . . . . . . . . . . . bmse001327 4
26 . 1 71.071205 . . . . . . . . . . . bmse001327 4
27 . 1 71.048988 . . . . . . . . . . . bmse001327 4
28 . 1 63.750858 . . . . . . . . . . . bmse001327 4
29 . 1 63.693569 . . . . . . . . . . . bmse001327 4
30 . 1 63.178749 . . . . . . . . . . . bmse001327 4
31 . 1 62.761589 . . . . . . . . . . . bmse001327 4
32 . 1 62.625271 . . . . . . . . . . . bmse001327 4
33 . 1 57.425652 . . . . . . . . . . . bmse001327 4
34 . 1 24.954287 . . . . . . . . . . . bmse001327 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 bmse001327
_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 . . . . . . bmse001327 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 5
2 . . . bmse001327 5
3 . . . bmse001327 5
4 . . . bmse001327 5
5 . . . bmse001327 5
6 . . . bmse001327 5
7 . . . bmse001327 5
8 . . . bmse001327 5
9 . . . bmse001327 5
10 . . . bmse001327 5
11 . . . bmse001327 5
12 . . . bmse001327 5
13 . . . bmse001327 5
14 . . . bmse001327 5
15 . . . bmse001327 5
16 . . . bmse001327 5
17 . . . bmse001327 5
18 . . . bmse001327 5
19 . . . bmse001327 5
20 . . . bmse001327 5
21 . . . bmse001327 5
22 . . . bmse001327 5
23 . . . bmse001327 5
24 . . . bmse001327 5
25 . . . bmse001327 5
26 . . . bmse001327 5
27 . . . bmse001327 5
28 . . . bmse001327 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 . 136899.1015625 . 'relative height' bmse001327 5
2 . 113475.2099609375 . 'relative height' bmse001327 5
3 . 79201.955078125 . 'relative height' bmse001327 5
4 . 56948.2529296875 . 'relative height' bmse001327 5
5 . 95876.833984375 . 'relative height' bmse001327 5
6 . 84275.7822265625 . 'relative height' bmse001327 5
7 . 95957.16796875 . 'relative height' bmse001327 5
8 . 200049.271484375 . 'relative height' bmse001327 5
9 . 92031.9130859375 . 'relative height' bmse001327 5
10 . 50833.4111328125 . 'relative height' bmse001327 5
11 . 82614.1513671875 . 'relative height' bmse001327 5
12 . 76720.0478515625 . 'relative height' bmse001327 5
13 . 91976.6142578125 . 'relative height' bmse001327 5
14 . 39541.0966796875 . 'relative height' bmse001327 5
15 . 45451.8916015625 . 'relative height' bmse001327 5
16 . 95187.5712890625 . 'relative height' bmse001327 5
17 . 92209.2626953125 . 'relative height' bmse001327 5
18 . 50695.435546875 . 'relative height' bmse001327 5
19 . 79488.5849609375 . 'relative height' bmse001327 5
20 . 175980.89453125 . 'relative height' bmse001327 5
21 . 152835.0673828125 . 'relative height' bmse001327 5
22 . 427854.0283203125 . 'relative height' bmse001327 5
23 . 95779.181640625 . 'relative height' bmse001327 5
24 . 152439.77734375 . 'relative height' bmse001327 5
25 . 85336.5322265625 . 'relative height' bmse001327 5
26 . 76797.0068359375 . 'relative height' bmse001327 5
27 . 74847.505859375 . 'relative height' bmse001327 5
28 . 289849.0 . 'relative height' bmse001327 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 . 1 105.99639133346649 . . . . . . . . . . . bmse001327 5
1 . 2 4.437308576709971 . . . . . . . . . . . bmse001327 5
2 . 1 105.40138352325457 . . . . . . . . . . . bmse001327 5
2 . 2 4.720029096057511 . . . . . . . . . . . bmse001327 5
3 . 1 98.5162931479452 . . . . . . . . . . . bmse001327 5
3 . 2 4.653860463869789 . . . . . . . . . . . bmse001327 5
4 . 1 94.64874238156771 . . . . . . . . . . . bmse001327 5
4 . 2 5.21128106229969 . . . . . . . . . . . bmse001327 5
5 . 1 84.68915572683484 . . . . . . . . . . . bmse001327 5
5 . 2 3.7215207497275373 . . . . . . . . . . . bmse001327 5
6 . 1 84.81786265043185 . . . . . . . . . . . bmse001327 5
6 . 2 3.811459526827419 . . . . . . . . . . . bmse001327 5
7 . 1 81.02100840431996 . . . . . . . . . . . bmse001327 5
7 . 2 3.6388743059060245 . . . . . . . . . . . bmse001327 5
8 . 1 77.86768877619312 . . . . . . . . . . . bmse001327 5
8 . 2 3.7045053054113435 . . . . . . . . . . . bmse001327 5
9 . 1 77.86768877619312 . . . . . . . . . . . bmse001327 5
9 . 2 3.478442973781911 . . . . . . . . . . . bmse001327 5
10 . 1 77.54592146720059 . . . . . . . . . . . bmse001327 5
10 . 2 3.5853971951979866 . . . . . . . . . . . bmse001327 5
11 . 1 77.09544723461104 . . . . . . . . . . . bmse001327 5
11 . 2 3.6315819726276555 . . . . . . . . . . . bmse001327 5
12 . 1 76.45191261662598 . . . . . . . . . . . bmse001327 5
12 . 2 3.281549975265954 . . . . . . . . . . . bmse001327 5
13 . 1 75.22919684245434 . . . . . . . . . . . bmse001327 5
13 . 2 3.636443528146568 . . . . . . . . . . . bmse001327 5
14 . 1 74.07083453008123 . . . . . . . . . . . bmse001327 5
14 . 2 3.8163210823463314 . . . . . . . . . . . bmse001327 5
15 . 1 73.8134206828872 . . . . . . . . . . . bmse001327 5
15 . 2 3.56352019536288 . . . . . . . . . . . bmse001327 5
16 . 1 73.49165337389466 . . . . . . . . . . . bmse001327 5
16 . 2 3.50518152913593 . . . . . . . . . . . bmse001327 5
17 . 1 72.71941183231259 . . . . . . . . . . . bmse001327 5
17 . 2 3.5829664174385303 . . . . . . . . . . . bmse001327 5
18 . 1 72.65505837051408 . . . . . . . . . . . bmse001327 5
18 . 2 3.9354291925596883 . . . . . . . . . . . bmse001327 5
19 . 1 71.17492874914842 . . . . . . . . . . . bmse001327 5
19 . 2 3.56352019536288 . . . . . . . . . . . bmse001327 5
20 . 1 71.23928221094694 . . . . . . . . . . . bmse001327 5
20 . 2 3.9062598594462132 . . . . . . . . . . . bmse001327 5
21 . 1 70.98186836375291 . . . . . . . . . . . bmse001327 5
21 . 2 4.146906857632383 . . . . . . . . . . . bmse001327 5
22 . 1 63.83863410411866 . . . . . . . . . . . bmse001327 5
22 . 2 3.7458285273220997 . . . . . . . . . . . bmse001327 5
23 . 1 63.77428064232016 . . . . . . . . . . . bmse001327 5
23 . 2 3.711797638689712 . . . . . . . . . . . bmse001327 5
24 . 1 63.06639256253658 . . . . . . . . . . . bmse001327 5
24 . 2 3.7822901937139437 . . . . . . . . . . . bmse001327 5
25 . 1 62.808978715342555 . . . . . . . . . . . bmse001327 5
25 . 2 3.8552135264976317 . . . . . . . . . . . bmse001327 5
26 . 1 62.87333217714106 . . . . . . . . . . . bmse001327 5
26 . 2 3.9427215258380572 . . . . . . . . . . . bmse001327 5
27 . 1 57.531994847865 . . . . . . . . . . . bmse001327 5
27 . 2 3.8965367484083884 . . . . . . . . . . . bmse001327 5
28 . 1 25.022435888372506 . . . . . . . . . . . bmse001327 5
28 . 2 2.024050438578229 . . . . . . . . . . . bmse001327 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 bmse001327
_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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 6
2 . . . bmse001327 6
3 . . . bmse001327 6
4 . . . bmse001327 6
5 . . . bmse001327 6
6 . . . bmse001327 6
7 . . . bmse001327 6
8 . . . bmse001327 6
9 . . . bmse001327 6
10 . . . bmse001327 6
11 . . . bmse001327 6
12 . . . bmse001327 6
13 . . . bmse001327 6
14 . . . bmse001327 6
15 . . . bmse001327 6
16 . . . bmse001327 6
17 . . . bmse001327 6
18 . . . bmse001327 6
19 . . . bmse001327 6
20 . . . bmse001327 6
21 . . . bmse001327 6
22 . . . bmse001327 6
23 . . . bmse001327 6
24 . . . bmse001327 6
25 . . . bmse001327 6
26 . . . bmse001327 6
27 . . . bmse001327 6
28 . . . bmse001327 6
29 . . . bmse001327 6
30 . . . bmse001327 6
31 . . . bmse001327 6
32 . . . bmse001327 6
33 . . . bmse001327 6
34 . . . bmse001327 6
35 . . . bmse001327 6
36 . . . bmse001327 6
37 . . . bmse001327 6
38 . . . bmse001327 6
39 . . . bmse001327 6
40 . . . bmse001327 6
41 . . . bmse001327 6
42 . . . bmse001327 6
43 . . . bmse001327 6
44 . . . bmse001327 6
45 . . . bmse001327 6
46 . . . bmse001327 6
47 . . . bmse001327 6
48 . . . bmse001327 6
49 . . . bmse001327 6
50 . . . bmse001327 6
51 . . . bmse001327 6
52 . . . bmse001327 6
53 . . . bmse001327 6
54 . . . bmse001327 6
55 . . . bmse001327 6
56 . . . bmse001327 6
57 . . . bmse001327 6
58 . . . bmse001327 6
59 . . . bmse001327 6
60 . . . bmse001327 6
61 . . . bmse001327 6
62 . . . bmse001327 6
63 . . . bmse001327 6
64 . . . bmse001327 6
65 . . . bmse001327 6
66 . . . bmse001327 6
67 . . . bmse001327 6
68 . . . bmse001327 6
69 . . . bmse001327 6
70 . . . bmse001327 6
71 . . . bmse001327 6
72 . . . bmse001327 6
73 . . . bmse001327 6
74 . . . bmse001327 6
75 . . . bmse001327 6
76 . . . bmse001327 6
77 . . . bmse001327 6
78 . . . bmse001327 6
79 . . . bmse001327 6
80 . . . bmse001327 6
81 . . . bmse001327 6
82 . . . bmse001327 6
83 . . . bmse001327 6
84 . . . bmse001327 6
85 . . . bmse001327 6
86 . . . bmse001327 6
87 . . . bmse001327 6
88 . . . bmse001327 6
89 . . . bmse001327 6
90 . . . bmse001327 6
91 . . . bmse001327 6
92 . . . bmse001327 6
93 . . . bmse001327 6
94 . . . bmse001327 6
95 . . . bmse001327 6
96 . . . bmse001327 6
97 . . . bmse001327 6
98 . . . bmse001327 6
99 . . . bmse001327 6
100 . . . bmse001327 6
101 . . . bmse001327 6
102 . . . bmse001327 6
103 . . . bmse001327 6
104 . . . bmse001327 6
105 . . . bmse001327 6
106 . . . bmse001327 6
107 . . . bmse001327 6
108 . . . bmse001327 6
109 . . . bmse001327 6
110 . . . bmse001327 6
111 . . . bmse001327 6
112 . . . bmse001327 6
113 . . . bmse001327 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 . 0.1457879 . 'relative height' bmse001327 6
2 . 0.1625814 . 'relative height' bmse001327 6
3 . 0.1797061 . 'relative height' bmse001327 6
4 . 0.1680509 . 'relative height' bmse001327 6
5 . 0.02937534 . 'relative height' bmse001327 6
6 . 0.07756406 . 'relative height' bmse001327 6
7 . 0.08522691 . 'relative height' bmse001327 6
8 . 0.08837694 . 'relative height' bmse001327 6
9 . 0.09453998 . 'relative height' bmse001327 6
10 . 0.08506626 . 'relative height' bmse001327 6
11 . 0.09066679 . 'relative height' bmse001327 6
12 . 0.09314084 . 'relative height' bmse001327 6
13 . 0.1015664 . 'relative height' bmse001327 6
14 . 0.06651293 . 'relative height' bmse001327 6
15 . 0.1678665 . 'relative height' bmse001327 6
16 . 0.140266 . 'relative height' bmse001327 6
17 . 0.09096321 . 'relative height' bmse001327 6
18 . 0.09732081 . 'relative height' bmse001327 6
19 . 0.06311311 . 'relative height' bmse001327 6
20 . 0.06930979 . 'relative height' bmse001327 6
21 . 0.02624887 . 'relative height' bmse001327 6
22 . 0.04749838 . 'relative height' bmse001327 6
23 . 0.0655498 . 'relative height' bmse001327 6
24 . 0.1671941 . 'relative height' bmse001327 6
25 . 0.07136831 . 'relative height' bmse001327 6
26 . 0.1428351 . 'relative height' bmse001327 6
27 . 0.1484265 . 'relative height' bmse001327 6
28 . 0.05596521 . 'relative height' bmse001327 6
29 . 0.08539293 . 'relative height' bmse001327 6
30 . 0.06109099 . 'relative height' bmse001327 6
31 . 0.1354437 . 'relative height' bmse001327 6
32 . 0.0823801 . 'relative height' bmse001327 6
33 . 0.1121341 . 'relative height' bmse001327 6
34 . 0.1004848 . 'relative height' bmse001327 6
35 . 0.08834979 . 'relative height' bmse001327 6
36 . 0.1209398 . 'relative height' bmse001327 6
37 . 0.1584574 . 'relative height' bmse001327 6
38 . 0.1888871 . 'relative height' bmse001327 6
39 . 0.04576367 . 'relative height' bmse001327 6
40 . 0.04812203 . 'relative height' bmse001327 6
41 . 0.1311338 . 'relative height' bmse001327 6
42 . 0.1576939 . 'relative height' bmse001327 6
43 . 0.1504767 . 'relative height' bmse001327 6
44 . 0.0950449 . 'relative height' bmse001327 6
45 . 0.1515097 . 'relative height' bmse001327 6
46 . 0.07609663 . 'relative height' bmse001327 6
47 . 0.04699589 . 'relative height' bmse001327 6
48 . 0.04616237 . 'relative height' bmse001327 6
49 . 0.03006253 . 'relative height' bmse001327 6
50 . 0.1929677 . 'relative height' bmse001327 6
51 . 0.2137224 . 'relative height' bmse001327 6
52 . 0.02657853 . 'relative height' bmse001327 6
53 . 0.201279 . 'relative height' bmse001327 6
54 . 0.03750954 . 'relative height' bmse001327 6
55 . 0.03537648 . 'relative height' bmse001327 6
56 . 0.06313827 . 'relative height' bmse001327 6
57 . 0.07343346 . 'relative height' bmse001327 6
58 . 0.08930296 . 'relative height' bmse001327 6
59 . 0.1092734 . 'relative height' bmse001327 6
60 . 0.1334527 . 'relative height' bmse001327 6
61 . 0.1042402 . 'relative height' bmse001327 6
62 . 0.09051735 . 'relative height' bmse001327 6
63 . 0.1377275 . 'relative height' bmse001327 6
64 . 0.1324131 . 'relative height' bmse001327 6
65 . 0.1335715 . 'relative height' bmse001327 6
66 . 0.1525724 . 'relative height' bmse001327 6
67 . 0.2802857 . 'relative height' bmse001327 6
68 . 0.3333263 . 'relative height' bmse001327 6
69 . 0.1993641 . 'relative height' bmse001327 6
70 . 0.4308939 . 'relative height' bmse001327 6
71 . 0.3955658 . 'relative height' bmse001327 6
72 . 0.3754018 . 'relative height' bmse001327 6
73 . 0.2121396 . 'relative height' bmse001327 6
74 . 0.1950811 . 'relative height' bmse001327 6
75 . 0.2695732 . 'relative height' bmse001327 6
76 . 0.257947 . 'relative height' bmse001327 6
77 . 0.8715256 . 'relative height' bmse001327 6
78 . 0.9167142 . 'relative height' bmse001327 6
79 . 0.655572 . 'relative height' bmse001327 6
80 . 0.7011062 . 'relative height' bmse001327 6
81 . 0.6438887 . 'relative height' bmse001327 6
82 . 0.4878594 . 'relative height' bmse001327 6
83 . 0.2882501 . 'relative height' bmse001327 6
84 . 0.3153736 . 'relative height' bmse001327 6
85 . 0.4752775 . 'relative height' bmse001327 6
86 . 0.510573 . 'relative height' bmse001327 6
87 . 0.6265917 . 'relative height' bmse001327 6
88 . 0.3944862 . 'relative height' bmse001327 6
89 . 0.4908012 . 'relative height' bmse001327 6
90 . 0.2937773 . 'relative height' bmse001327 6
91 . 0.297144 . 'relative height' bmse001327 6
92 . 0.167749 . 'relative height' bmse001327 6
93 . 0.2213817 . 'relative height' bmse001327 6
94 . 0.1871031 . 'relative height' bmse001327 6
95 . 0.1003727 . 'relative height' bmse001327 6
96 . 0.2072853 . 'relative height' bmse001327 6
97 . 0.2328607 . 'relative height' bmse001327 6
98 . 0.2149978 . 'relative height' bmse001327 6
99 . 0.1548472 . 'relative height' bmse001327 6
100 . 0.03448434 . 'relative height' bmse001327 6
101 . 0.06521731 . 'relative height' bmse001327 6
102 . 0.07087046 . 'relative height' bmse001327 6
103 . 0.1479161 . 'relative height' bmse001327 6
104 . 0.340072 . 'relative height' bmse001327 6
105 . 0.486756 . 'relative height' bmse001327 6
106 . 0.3779596 . 'relative height' bmse001327 6
107 . 0.2124332 . 'relative height' bmse001327 6
108 . 0.02694139 . 'relative height' bmse001327 6
109 . 0.09376629 . 'relative height' bmse001327 6
110 . 0.1210786 . 'relative height' bmse001327 6
111 . 1.654777 . 'relative height' bmse001327 6
112 . 1.656884 . 'relative height' bmse001327 6
113 . 0.1952435 . 'relative height' bmse001327 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 7.716918 . . . . . . . . . . . bmse001327 6
2 . 1 7.708628 . . . . . . . . . . . bmse001327 6
3 . 1 7.700953 . . . . . . . . . . . bmse001327 6
4 . 1 7.692594 . . . . . . . . . . . bmse001327 6
5 . 1 7.672933 . . . . . . . . . . . bmse001327 6
6 . 1 6.701308 . . . . . . . . . . . bmse001327 6
7 . 1 6.688414 . . . . . . . . . . . bmse001327 6
8 . 1 6.360076 . . . . . . . . . . . bmse001327 6
9 . 1 6.350928 . . . . . . . . . . . bmse001327 6
10 . 1 5.01711 . . . . . . . . . . . bmse001327 6
11 . 1 5.007563 . . . . . . . . . . . bmse001327 6
12 . 1 4.930028 . . . . . . . . . . . bmse001327 6
13 . 1 4.921624 . . . . . . . . . . . bmse001327 6
14 . 1 4.902606 . . . . . . . . . . . bmse001327 6
15 . 1 4.893555 . . . . . . . . . . . bmse001327 6
16 . 1 4.885168 . . . . . . . . . . . bmse001327 6
17 . 1 4.865705 . . . . . . . . . . . bmse001327 6
18 . 1 4.857219 . . . . . . . . . . . bmse001327 6
19 . 1 4.794335 . . . . . . . . . . . bmse001327 6
20 . 1 4.77758 . . . . . . . . . . . bmse001327 6
21 . 1 4.604261 . . . . . . . . . . . bmse001327 6
22 . 1 4.591733 . . . . . . . . . . . bmse001327 6
23 . 1 4.58223 . . . . . . . . . . . bmse001327 6
24 . 1 4.571681 . . . . . . . . . . . bmse001327 6
25 . 1 4.559755 . . . . . . . . . . . bmse001327 6
26 . 1 4.542356 . . . . . . . . . . . bmse001327 6
27 . 1 4.533259 . . . . . . . . . . . bmse001327 6
28 . 1 4.514648 . . . . . . . . . . . bmse001327 6
29 . 1 4.502512 . . . . . . . . . . . bmse001327 6
30 . 1 4.490257 . . . . . . . . . . . bmse001327 6
31 . 1 4.413967 . . . . . . . . . . . bmse001327 6
32 . 1 4.36973 . . . . . . . . . . . bmse001327 6
33 . 1 4.360405 . . . . . . . . . . . bmse001327 6
34 . 1 4.354137 . . . . . . . . . . . bmse001327 6
35 . 1 4.342571 . . . . . . . . . . . bmse001327 6
36 . 1 4.327839 . . . . . . . . . . . bmse001327 6
37 . 1 4.312981 . . . . . . . . . . . bmse001327 6
38 . 1 4.306233 . . . . . . . . . . . bmse001327 6
39 . 1 4.279487 . . . . . . . . . . . bmse001327 6
40 . 1 4.276087 . . . . . . . . . . . bmse001327 6
41 . 1 4.263716 . . . . . . . . . . . bmse001327 6
42 . 1 4.249178 . . . . . . . . . . . bmse001327 6
43 . 1 4.238223 . . . . . . . . . . . bmse001327 6
44 . 1 4.229039 . . . . . . . . . . . bmse001327 6
45 . 1 4.22357 . . . . . . . . . . . bmse001327 6
46 . 1 4.213512 . . . . . . . . . . . bmse001327 6
47 . 1 4.199791 . . . . . . . . . . . bmse001327 6
48 . 1 4.185578 . . . . . . . . . . . bmse001327 6
49 . 1 4.176696 . . . . . . . . . . . bmse001327 6
50 . 1 4.12243 . . . . . . . . . . . bmse001327 6
51 . 1 4.108231 . . . . . . . . . . . bmse001327 6
52 . 1 4.067189 . . . . . . . . . . . bmse001327 6
53 . 1 3.845213 . . . . . . . . . . . bmse001327 6
54 . 1 3.784404 . . . . . . . . . . . bmse001327 6
55 . 1 3.770411 . . . . . . . . . . . bmse001327 6
56 . 1 3.756945 . . . . . . . . . . . bmse001327 6
57 . 1 3.746376 . . . . . . . . . . . bmse001327 6
58 . 1 3.734569 . . . . . . . . . . . bmse001327 6
59 . 1 3.721858 . . . . . . . . . . . bmse001327 6
60 . 1 3.714861 . . . . . . . . . . . bmse001327 6
61 . 1 3.708206 . . . . . . . . . . . bmse001327 6
62 . 1 3.701827 . . . . . . . . . . . bmse001327 6
63 . 1 3.695139 . . . . . . . . . . . bmse001327 6
64 . 1 3.688051 . . . . . . . . . . . bmse001327 6
65 . 1 3.680259 . . . . . . . . . . . bmse001327 6
66 . 1 3.668469 . . . . . . . . . . . bmse001327 6
67 . 1 3.655079 . . . . . . . . . . . bmse001327 6
68 . 1 3.646554 . . . . . . . . . . . bmse001327 6
69 . 1 3.61194 . . . . . . . . . . . bmse001327 6
70 . 1 3.592157 . . . . . . . . . . . bmse001327 6
71 . 1 3.584853 . . . . . . . . . . . bmse001327 6
72 . 1 3.576294 . . . . . . . . . . . bmse001327 6
73 . 1 3.554783 . . . . . . . . . . . bmse001327 6
74 . 1 3.535951 . . . . . . . . . . . bmse001327 6
75 . 1 3.521761 . . . . . . . . . . . bmse001327 6
76 . 1 3.517185 . . . . . . . . . . . bmse001327 6
77 . 1 3.491373 . . . . . . . . . . . bmse001327 6
78 . 1 3.482687 . . . . . . . . . . . bmse001327 6
79 . 1 3.469836 . . . . . . . . . . . bmse001327 6
80 . 1 3.458765 . . . . . . . . . . . bmse001327 6
81 . 1 3.444151 . . . . . . . . . . . bmse001327 6
82 . 1 3.431736 . . . . . . . . . . . bmse001327 6
83 . 1 3.41578 . . . . . . . . . . . bmse001327 6
84 . 1 3.411748 . . . . . . . . . . . bmse001327 6
85 . 1 3.33145 . . . . . . . . . . . bmse001327 6
86 . 1 3.325496 . . . . . . . . . . . bmse001327 6
87 . 1 3.316828 . . . . . . . . . . . bmse001327 6
88 . 1 3.294548 . . . . . . . . . . . bmse001327 6
89 . 1 3.274936 . . . . . . . . . . . bmse001327 6
90 . 1 3.266962 . . . . . . . . . . . bmse001327 6
91 . 1 3.258527 . . . . . . . . . . . bmse001327 6
92 . 1 3.234117 . . . . . . . . . . . bmse001327 6
93 . 1 3.215055 . . . . . . . . . . . bmse001327 6
94 . 1 3.197008 . . . . . . . . . . . bmse001327 6
95 . 1 3.186331 . . . . . . . . . . . bmse001327 6
96 . 1 3.172476 . . . . . . . . . . . bmse001327 6
97 . 1 3.165697 . . . . . . . . . . . bmse001327 6
98 . 1 3.161307 . . . . . . . . . . . bmse001327 6
99 . 1 3.146754 . . . . . . . . . . . bmse001327 6
100 . 1 3.085217 . . . . . . . . . . . bmse001327 6
101 . 1 2.956623 . . . . . . . . . . . bmse001327 6
102 . 1 2.94713 . . . . . . . . . . . bmse001327 6
103 . 1 2.511315 . . . . . . . . . . . bmse001327 6
104 . 1 2.507841 . . . . . . . . . . . bmse001327 6
105 . 1 2.504236 . . . . . . . . . . . bmse001327 6
106 . 1 2.500687 . . . . . . . . . . . bmse001327 6
107 . 1 2.497214 . . . . . . . . . . . bmse001327 6
108 . 1 1.943865 . . . . . . . . . . . bmse001327 6
109 . 1 1.829528 . . . . . . . . . . . bmse001327 6
110 . 1 1.82663 . . . . . . . . . . . bmse001327 6
111 . 1 1.810915 . . . . . . . . . . . bmse001327 6
112 . 1 1.809357 . . . . . . . . . . . bmse001327 6
113 . 1 1.232345 . . . . . . . . . . . bmse001327 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 bmse001327
_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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 7
2 . . . bmse001327 7
3 . . . bmse001327 7
4 . . . bmse001327 7
5 . . . bmse001327 7
6 . . . bmse001327 7
7 . . . bmse001327 7
8 . . . bmse001327 7
9 . . . bmse001327 7
10 . . . bmse001327 7
11 . . . bmse001327 7
12 . . . bmse001327 7
13 . . . bmse001327 7
14 . . . bmse001327 7
15 . . . bmse001327 7
16 . . . bmse001327 7
17 . . . bmse001327 7
18 . . . bmse001327 7
19 . . . bmse001327 7
20 . . . bmse001327 7
21 . . . bmse001327 7
22 . . . bmse001327 7
23 . . . bmse001327 7
24 . . . bmse001327 7
25 . . . bmse001327 7
26 . . . bmse001327 7
27 . . . bmse001327 7
28 . . . bmse001327 7
29 . . . bmse001327 7
30 . . . bmse001327 7
31 . . . bmse001327 7
32 . . . bmse001327 7
33 . . . bmse001327 7
34 . . . bmse001327 7
35 . . . bmse001327 7
36 . . . bmse001327 7
37 . . . bmse001327 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 . 0.0850423 . 'relative height' bmse001327 7
2 . 0.08370592 . 'relative height' bmse001327 7
3 . 0.1288399 . 'relative height' bmse001327 7
4 . 0.02677667 . 'relative height' bmse001327 7
5 . 0.06609455 . 'relative height' bmse001327 7
6 . 0.06710975 . 'relative height' bmse001327 7
7 . 0.08659039 . 'relative height' bmse001327 7
8 . 0.08583133 . 'relative height' bmse001327 7
9 . 0.06115465 . 'relative height' bmse001327 7
10 . 0.097036 . 'relative height' bmse001327 7
11 . 0.06035858 . 'relative height' bmse001327 7
12 . 0.06550688 . 'relative height' bmse001327 7
13 . 0.06835373 . 'relative height' bmse001327 7
14 . 0.07175295 . 'relative height' bmse001327 7
15 . 0.1154799 . 'relative height' bmse001327 7
16 . 0.1474539 . 'relative height' bmse001327 7
17 . 0.1005369 . 'relative height' bmse001327 7
18 . 0.09301018 . 'relative height' bmse001327 7
19 . 0.08087015 . 'relative height' bmse001327 7
20 . 0.08295279 . 'relative height' bmse001327 7
21 . 0.1351103 . 'relative height' bmse001327 7
22 . 0.08280559 . 'relative height' bmse001327 7
23 . 0.0786446 . 'relative height' bmse001327 7
24 . 0.1516844 . 'relative height' bmse001327 7
25 . 0.07587002 . 'relative height' bmse001327 7
26 . 0.0696154 . 'relative height' bmse001327 7
27 . 0.06857274 . 'relative height' bmse001327 7
28 . 0.1191578 . 'relative height' bmse001327 7
29 . 0.1242901 . 'relative height' bmse001327 7
30 . 0.09678808 . 'relative height' bmse001327 7
31 . 0.09785719 . 'relative height' bmse001327 7
32 . 0.1995637 . 'relative height' bmse001327 7
33 . 0.07359699 . 'relative height' bmse001327 7
34 . 0.08141396 . 'relative height' bmse001327 7
35 . 0.1507517 . 'relative height' bmse001327 7
36 . 0.1085107 . 'relative height' bmse001327 7
37 . 0.1905401 . 'relative height' bmse001327 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 . 1 170.748642 . . . . . . . . . . . bmse001327 7
2 . 1 170.728378 . . . . . . . . . . . bmse001327 7
3 . 1 103.991974 . . . . . . . . . . . bmse001327 7
4 . 1 103.879669 . . . . . . . . . . . bmse001327 7
5 . 1 103.578201 . . . . . . . . . . . bmse001327 7
6 . 1 103.529671 . . . . . . . . . . . bmse001327 7
7 . 1 101.674698 . . . . . . . . . . . bmse001327 7
8 . 1 96.652496 . . . . . . . . . . . bmse001327 7
9 . 1 92.058472 . . . . . . . . . . . bmse001327 7
10 . 1 84.942444 . . . . . . . . . . . bmse001327 7
11 . 1 81.931969 . . . . . . . . . . . bmse001327 7
12 . 1 81.87722 . . . . . . . . . . . bmse001327 7
13 . 1 81.363678 . . . . . . . . . . . bmse001327 7
14 . 1 81.021904 . . . . . . . . . . . bmse001327 7
15 . 1 76.275009 . . . . . . . . . . . bmse001327 7
16 . 1 75.782928 . . . . . . . . . . . bmse001327 7
17 . 1 75.289528 . . . . . . . . . . . bmse001327 7
18 . 1 74.989853 . . . . . . . . . . . bmse001327 7
19 . 1 74.725555 . . . . . . . . . . . bmse001327 7
20 . 1 74.500542 . . . . . . . . . . . bmse001327 7
21 . 1 72.758308 . . . . . . . . . . . bmse001327 7
22 . 1 72.129974 . . . . . . . . . . . bmse001327 7
23 . 1 71.352074 . . . . . . . . . . . bmse001327 7
24 . 1 70.620934 . . . . . . . . . . . bmse001327 7
25 . 1 69.816887 . . . . . . . . . . . bmse001327 7
26 . 1 69.583916 . . . . . . . . . . . bmse001327 7
27 . 1 69.546661 . . . . . . . . . . . bmse001327 7
28 . 1 68.636002 . . . . . . . . . . . bmse001327 7
29 . 1 68.253487 . . . . . . . . . . . bmse001327 7
30 . 1 67.367134 . . . . . . . . . . . bmse001327 7
31 . 1 60.771423 . . . . . . . . . . . bmse001327 7
32 . 1 60.628513 . . . . . . . . . . . bmse001327 7
33 . 1 60.537209 . . . . . . . . . . . bmse001327 7
34 . 1 60.462826 . . . . . . . . . . . bmse001327 7
35 . 1 60.405281 . . . . . . . . . . . bmse001327 7
36 . 1 54.994484 . . . . . . . . . . . bmse001327 7
37 . 1 23.258541 . . . . . . . . . . . bmse001327 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 . . . . 6 170.748642 1 . 1 1 1 BMET001327 C6 . . . bmse001327 7
8 1 . . . . 23 96.652496 1 . 1 1 1 BMET001327 C23 . . . bmse001327 7
36 1 . . . . 11 54.994484 1 . 1 1 1 BMET001327 C11 . . . bmse001327 7
37 1 . . . . 1 23.258541 1 . 1 1 1 BMET001327 C1 . . . bmse001327 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 bmse001327
_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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 8
2 . . . bmse001327 8
3 . . . bmse001327 8
4 . . . bmse001327 8
5 . . . bmse001327 8
6 . . . bmse001327 8
7 . . . bmse001327 8
8 . . . bmse001327 8
9 . . . bmse001327 8
10 . . . bmse001327 8
11 . . . bmse001327 8
12 . . . bmse001327 8
13 . . . bmse001327 8
14 . . . bmse001327 8
15 . . . bmse001327 8
16 . . . bmse001327 8
17 . . . bmse001327 8
18 . . . bmse001327 8
19 . . . bmse001327 8
20 . . . bmse001327 8
21 . . . bmse001327 8
22 . . . bmse001327 8
23 . . . bmse001327 8
24 . . . bmse001327 8
25 . . . bmse001327 8
26 . . . bmse001327 8
27 . . . bmse001327 8
28 . . . bmse001327 8
29 . . . bmse001327 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 . 12.77873 . 'relative height' bmse001327 8
2 . 2.381792 . 'relative height' bmse001327 8
3 . 6.927064 . 'relative height' bmse001327 8
4 . 7.032479 . 'relative height' bmse001327 8
5 . 9.059265 . 'relative height' bmse001327 8
6 . 8.354357 . 'relative height' bmse001327 8
7 . 6.923083 . 'relative height' bmse001327 8
8 . 9.694079 . 'relative height' bmse001327 8
9 . 6.145841 . 'relative height' bmse001327 8
10 . 6.597942 . 'relative height' bmse001327 8
11 . 6.604232 . 'relative height' bmse001327 8
12 . 6.409267 . 'relative height' bmse001327 8
13 . 11.77952 . 'relative height' bmse001327 8
14 . 15.0 . 'relative height' bmse001327 8
15 . 10.23594 . 'relative height' bmse001327 8
16 . 8.467918 . 'relative height' bmse001327 8
17 . 7.557662 . 'relative height' bmse001327 8
18 . 8.478933 . 'relative height' bmse001327 8
19 . 12.78398 . 'relative height' bmse001327 8
20 . 8.108576 . 'relative height' bmse001327 8
21 . 8.031576 . 'relative height' bmse001327 8
22 . 14.88219 . 'relative height' bmse001327 8
23 . 7.69998 . 'relative height' bmse001327 8
24 . 7.105065 . 'relative height' bmse001327 8
25 . 7.069681 . 'relative height' bmse001327 8
26 . 12.42342 . 'relative height' bmse001327 8
27 . 14.0978 . 'relative height' bmse001327 8
28 . 11.26181 . 'relative height' bmse001327 8
29 . 11.15497 . 'relative height' bmse001327 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 . 1 103.733856 . . . . . . . . . . . bmse001327 8
2 . 1 103.621483 . . . . . . . . . . . bmse001327 8
3 . 1 103.319672 . . . . . . . . . . . bmse001327 8
4 . 1 103.272179 . . . . . . . . . . . bmse001327 8
5 . 1 101.414635 . . . . . . . . . . . bmse001327 8
6 . 1 96.393616 . . . . . . . . . . . bmse001327 8
7 . 1 91.79998 . . . . . . . . . . . bmse001327 8
8 . 1 84.684158 . . . . . . . . . . . bmse001327 8
9 . 1 81.673363 . . . . . . . . . . . bmse001327 8
10 . 1 81.618896 . . . . . . . . . . . bmse001327 8
11 . 1 81.105095 . . . . . . . . . . . bmse001327 8
12 . 1 80.763573 . . . . . . . . . . . bmse001327 8
13 . 1 76.016731 . . . . . . . . . . . bmse001327 8
14 . 1 75.525215 . . . . . . . . . . . bmse001327 8
15 . 1 75.031685 . . . . . . . . . . . bmse001327 8
16 . 1 74.731247 . . . . . . . . . . . bmse001327 8
17 . 1 74.468102 . . . . . . . . . . . bmse001327 8
18 . 1 74.243263 . . . . . . . . . . . bmse001327 8
19 . 1 72.49984 . . . . . . . . . . . bmse001327 8
20 . 1 71.872055 . . . . . . . . . . . bmse001327 8
21 . 1 71.094612 . . . . . . . . . . . bmse001327 8
22 . 1 70.363564 . . . . . . . . . . . bmse001327 8
23 . 1 69.560364 . . . . . . . . . . . bmse001327 8
24 . 1 69.325745 . . . . . . . . . . . bmse001327 8
25 . 1 69.289131 . . . . . . . . . . . bmse001327 8
26 . 1 68.377991 . . . . . . . . . . . bmse001327 8
27 . 1 67.995377 . . . . . . . . . . . bmse001327 8
28 . 1 67.109657 . . . . . . . . . . . bmse001327 8
29 . 1 54.736618 . . . . . . . . . . . bmse001327 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 bmse001327
_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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 9
2 . . . bmse001327 9
3 . . . bmse001327 9
4 . . . bmse001327 9
5 . . . bmse001327 9
6 . . . bmse001327 9
7 . . . bmse001327 9
8 . . . bmse001327 9
9 . . . bmse001327 9
10 . . . bmse001327 9
11 . . . bmse001327 9
12 . . . bmse001327 9
13 . . . bmse001327 9
14 . . . bmse001327 9
15 . . . bmse001327 9
16 . . . bmse001327 9
17 . . . bmse001327 9
18 . . . bmse001327 9
19 . . . bmse001327 9
20 . . . bmse001327 9
21 . . . bmse001327 9
22 . . . bmse001327 9
23 . . . bmse001327 9
24 . . . bmse001327 9
25 . . . bmse001327 9
26 . . . bmse001327 9
27 . . . bmse001327 9
28 . . . bmse001327 9
29 . . . bmse001327 9
30 . . . bmse001327 9
31 . . . bmse001327 9
32 . . . bmse001327 9
33 . . . bmse001327 9
34 . . . bmse001327 9
35 . . . bmse001327 9
36 . . . bmse001327 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 . 6.854044 . 'relative height' bmse001327 9
2 . 1.19399 . 'relative height' bmse001327 9
3 . 3.620733 . 'relative height' bmse001327 9
4 . 3.741146 . 'relative height' bmse001327 9
5 . 4.345719 . 'relative height' bmse001327 9
6 . 4.890971 . 'relative height' bmse001327 9
7 . 3.738187 . 'relative height' bmse001327 9
8 . 4.940824 . 'relative height' bmse001327 9
9 . 3.248511 . 'relative height' bmse001327 9
10 . 3.394397 . 'relative height' bmse001327 9
11 . 3.481119 . 'relative height' bmse001327 9
12 . 3.501354 . 'relative height' bmse001327 9
13 . 6.033875 . 'relative height' bmse001327 9
14 . 8.494045 . 'relative height' bmse001327 9
15 . 5.206169 . 'relative height' bmse001327 9
16 . 4.74523 . 'relative height' bmse001327 9
17 . 4.239293 . 'relative height' bmse001327 9
18 . 4.590876 . 'relative height' bmse001327 9
19 . 6.816522 . 'relative height' bmse001327 9
20 . 4.349609 . 'relative height' bmse001327 9
21 . 4.546228 . 'relative height' bmse001327 9
22 . 8.182529 . 'relative height' bmse001327 9
23 . 4.188746 . 'relative height' bmse001327 9
24 . 3.594456 . 'relative height' bmse001327 9
25 . 3.766931 . 'relative height' bmse001327 9
26 . 6.764082 . 'relative height' bmse001327 9
27 . 7.779816 . 'relative height' bmse001327 9
28 . 5.563457 . 'relative height' bmse001327 9
29 . -6.784266 . 'relative height' bmse001327 9
30 . -14.09954 . 'relative height' bmse001327 9
31 . -4.28057 . 'relative height' bmse001327 9
32 . -5.787557 . 'relative height' bmse001327 9
33 . -8.530739 . 'relative height' bmse001327 9
34 . -8.802089 . 'relative height' bmse001327 9
35 . 5.614323 . 'relative height' bmse001327 9
36 . 15.0 . 'relative height' bmse001327 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 . 1 103.736992 . . . . . . . . . . . bmse001327 9
2 . 1 103.624214 . . . . . . . . . . . bmse001327 9
3 . 1 103.322578 . . . . . . . . . . . bmse001327 9
4 . 1 103.275116 . . . . . . . . . . . bmse001327 9
5 . 1 101.415207 . . . . . . . . . . . bmse001327 9
6 . 1 96.396637 . . . . . . . . . . . bmse001327 9
7 . 1 91.802551 . . . . . . . . . . . bmse001327 9
8 . 1 84.68679 . . . . . . . . . . . bmse001327 9
9 . 1 81.676514 . . . . . . . . . . . bmse001327 9
10 . 1 81.620819 . . . . . . . . . . . bmse001327 9
11 . 1 81.107628 . . . . . . . . . . . bmse001327 9
12 . 1 80.765877 . . . . . . . . . . . bmse001327 9
13 . 1 76.018684 . . . . . . . . . . . bmse001327 9
14 . 1 75.527481 . . . . . . . . . . . bmse001327 9
15 . 1 75.030319 . . . . . . . . . . . bmse001327 9
16 . 1 74.733284 . . . . . . . . . . . bmse001327 9
17 . 1 74.470573 . . . . . . . . . . . bmse001327 9
18 . 1 74.245872 . . . . . . . . . . . bmse001327 9
19 . 1 72.501945 . . . . . . . . . . . bmse001327 9
20 . 1 71.874756 . . . . . . . . . . . bmse001327 9
21 . 1 71.097031 . . . . . . . . . . . bmse001327 9
22 . 1 70.366226 . . . . . . . . . . . bmse001327 9
23 . 1 69.563728 . . . . . . . . . . . bmse001327 9
24 . 1 69.328094 . . . . . . . . . . . bmse001327 9
25 . 1 69.290565 . . . . . . . . . . . bmse001327 9
26 . 1 68.380196 . . . . . . . . . . . bmse001327 9
27 . 1 67.997528 . . . . . . . . . . . bmse001327 9
28 . 1 67.110916 . . . . . . . . . . . bmse001327 9
29 . 1 60.516235 . . . . . . . . . . . bmse001327 9
30 . 1 60.373032 . . . . . . . . . . . bmse001327 9
31 . 1 60.282207 . . . . . . . . . . . bmse001327 9
32 . 1 60.207401 . . . . . . . . . . . bmse001327 9
33 . 1 60.153976 . . . . . . . . . . . bmse001327 9
34 . 1 60.13591 . . . . . . . . . . . bmse001327 9
35 . 1 54.738331 . . . . . . . . . . . bmse001327 9
36 . 1 23.004166 . . . . . . . . . . . bmse001327 9
stop_
save_