#########################
# 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 bmse001275
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 1H'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001275 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 . . bmse001275 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 . . . bmse001275 1
2 . . . bmse001275 1
3 . . . bmse001275 1
4 . . . bmse001275 1
5 . . . bmse001275 1
6 . . . bmse001275 1
7 . . . bmse001275 1
8 . . . bmse001275 1
9 . . . bmse001275 1
10 . . . bmse001275 1
11 . . . bmse001275 1
12 . . . bmse001275 1
13 . . . bmse001275 1
14 . . . bmse001275 1
15 . . . bmse001275 1
16 . . . bmse001275 1
17 . . . bmse001275 1
18 . . . bmse001275 1
19 . . . bmse001275 1
20 . . . bmse001275 1
21 . . . bmse001275 1
22 . . . bmse001275 1
23 . . . bmse001275 1
24 . . . bmse001275 1
25 . . . bmse001275 1
26 . . . bmse001275 1
27 . . . bmse001275 1
28 . . . bmse001275 1
29 . . . bmse001275 1
30 . . . bmse001275 1
31 . . . bmse001275 1
32 . . . bmse001275 1
33 . . . bmse001275 1
34 . . . bmse001275 1
35 . . . bmse001275 1
36 . . . bmse001275 1
37 . . . bmse001275 1
38 . . . bmse001275 1
39 . . . bmse001275 1
40 . . . bmse001275 1
41 . . . bmse001275 1
42 . . . bmse001275 1
43 . . . bmse001275 1
44 . . . bmse001275 1
45 . . . bmse001275 1
46 . . . bmse001275 1
47 . . . bmse001275 1
48 . . . bmse001275 1
49 . . . bmse001275 1
50 . . . bmse001275 1
51 . . . bmse001275 1
52 . . . bmse001275 1
53 . . . bmse001275 1
54 . . . bmse001275 1
55 . . . bmse001275 1
56 . . . bmse001275 1
57 . . . bmse001275 1
58 . . . bmse001275 1
59 . . . bmse001275 1
60 . . . bmse001275 1
61 . . . bmse001275 1
62 . . . bmse001275 1
63 . . . bmse001275 1
64 . . . bmse001275 1
65 . . . bmse001275 1
66 . . . bmse001275 1
67 . . . bmse001275 1
68 . . . bmse001275 1
69 . . . bmse001275 1
70 . . . bmse001275 1
71 . . . bmse001275 1
72 . . . bmse001275 1
73 . . . bmse001275 1
74 . . . bmse001275 1
75 . . . bmse001275 1
76 . . . bmse001275 1
77 . . . bmse001275 1
78 . . . bmse001275 1
79 . . . bmse001275 1
80 . . . bmse001275 1
81 . . . bmse001275 1
82 . . . bmse001275 1
83 . . . bmse001275 1
84 . . . bmse001275 1
85 . . . bmse001275 1
86 . . . bmse001275 1
87 . . . bmse001275 1
88 . . . bmse001275 1
89 . . . bmse001275 1
90 . . . bmse001275 1
91 . . . bmse001275 1
92 . . . bmse001275 1
93 . . . bmse001275 1
94 . . . bmse001275 1
95 . . . bmse001275 1
96 . . . bmse001275 1
97 . . . bmse001275 1
98 . . . bmse001275 1
99 . . . bmse001275 1
100 . . . bmse001275 1
101 . . . bmse001275 1
102 . . . bmse001275 1
103 . . . bmse001275 1
104 . . . bmse001275 1
105 . . . bmse001275 1
106 . . . bmse001275 1
107 . . . bmse001275 1
108 . . . bmse001275 1
109 . . . bmse001275 1
110 . . . bmse001275 1
111 . . . bmse001275 1
112 . . . bmse001275 1
113 . . . bmse001275 1
114 . . . bmse001275 1
115 . . . bmse001275 1
116 . . . bmse001275 1
117 . . . bmse001275 1
118 . . . bmse001275 1
119 . . . bmse001275 1
120 . . . bmse001275 1
121 . . . bmse001275 1
122 . . . bmse001275 1
123 . . . bmse001275 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 0.19 . 'relative height' bmse001275 1
2 . 1.29 . 'relative height' bmse001275 1
3 . 1.47 . 'relative height' bmse001275 1
4 . 1.43 . 'relative height' bmse001275 1
5 . 1.89 . 'relative height' bmse001275 1
6 . 1.77 . 'relative height' bmse001275 1
7 . 1.64 . 'relative height' bmse001275 1
8 . 1.57 . 'relative height' bmse001275 1
9 . 1.46 . 'relative height' bmse001275 1
10 . 0.20 . 'relative height' bmse001275 1
11 . 0.35 . 'relative height' bmse001275 1
12 . 0.28 . 'relative height' bmse001275 1
13 . 3.46 . 'relative height' bmse001275 1
14 . 0.98 . 'relative height' bmse001275 1
15 . 1.89 . 'relative height' bmse001275 1
16 . 2.00 . 'relative height' bmse001275 1
17 . 2.09 . 'relative height' bmse001275 1
18 . 1.87 . 'relative height' bmse001275 1
19 . 3.27 . 'relative height' bmse001275 1
20 . 0.70 . 'relative height' bmse001275 1
21 . 0.19 . 'relative height' bmse001275 1
22 . 0.28 . 'relative height' bmse001275 1
23 . 4.06 . 'relative height' bmse001275 1
24 . 0.56 . 'relative height' bmse001275 1
25 . 0.58 . 'relative height' bmse001275 1
26 . 0.97 . 'relative height' bmse001275 1
27 . 0.97 . 'relative height' bmse001275 1
28 . 0.46 . 'relative height' bmse001275 1
29 . 0.44 . 'relative height' bmse001275 1
30 . 2.90 . 'relative height' bmse001275 1
31 . 2.84 . 'relative height' bmse001275 1
32 . 3.40 . 'relative height' bmse001275 1
33 . 15.00 . 'relative height' bmse001275 1
34 . 0.48 . 'relative height' bmse001275 1
35 . 0.26 . 'relative height' bmse001275 1
36 . 0.64 . 'relative height' bmse001275 1
37 . 0.74 . 'relative height' bmse001275 1
38 . 1.16 . 'relative height' bmse001275 1
39 . 0.76 . 'relative height' bmse001275 1
40 . 0.71 . 'relative height' bmse001275 1
41 . 7.88 . 'relative height' bmse001275 1
42 . 1.17 . 'relative height' bmse001275 1
43 . 1.18 . 'relative height' bmse001275 1
44 . 1.95 . 'relative height' bmse001275 1
45 . 0.40 . 'relative height' bmse001275 1
46 . 0.81 . 'relative height' bmse001275 1
47 . 0.25 . 'relative height' bmse001275 1
48 . 1.06 . 'relative height' bmse001275 1
49 . 0.24 . 'relative height' bmse001275 1
50 . 0.90 . 'relative height' bmse001275 1
51 . 0.50 . 'relative height' bmse001275 1
52 . 0.20 . 'relative height' bmse001275 1
53 . 0.24 . 'relative height' bmse001275 1
54 . 0.36 . 'relative height' bmse001275 1
55 . 0.48 . 'relative height' bmse001275 1
56 . 0.58 . 'relative height' bmse001275 1
57 . 0.71 . 'relative height' bmse001275 1
58 . 0.96 . 'relative height' bmse001275 1
59 . 1.35 . 'relative height' bmse001275 1
60 . 1.41 . 'relative height' bmse001275 1
61 . 1.21 . 'relative height' bmse001275 1
62 . 0.89 . 'relative height' bmse001275 1
63 . 0.82 . 'relative height' bmse001275 1
64 . 0.74 . 'relative height' bmse001275 1
65 . 0.71 . 'relative height' bmse001275 1
66 . 1.03 . 'relative height' bmse001275 1
67 . 0.86 . 'relative height' bmse001275 1
68 . 0.83 . 'relative height' bmse001275 1
69 . 1.17 . 'relative height' bmse001275 1
70 . 1.19 . 'relative height' bmse001275 1
71 . 1.70 . 'relative height' bmse001275 1
72 . 1.56 . 'relative height' bmse001275 1
73 . 1.53 . 'relative height' bmse001275 1
74 . 2.24 . 'relative height' bmse001275 1
75 . 2.07 . 'relative height' bmse001275 1
76 . 2.73 . 'relative height' bmse001275 1
77 . 3.00 . 'relative height' bmse001275 1
78 . 1.69 . 'relative height' bmse001275 1
79 . 1.41 . 'relative height' bmse001275 1
80 . 0.95 . 'relative height' bmse001275 1
81 . 0.89 . 'relative height' bmse001275 1
82 . 0.55 . 'relative height' bmse001275 1
83 . 0.50 . 'relative height' bmse001275 1
84 . 0.55 . 'relative height' bmse001275 1
85 . 1.21 . 'relative height' bmse001275 1
86 . 1.16 . 'relative height' bmse001275 1
87 . 1.76 . 'relative height' bmse001275 1
88 . 1.19 . 'relative height' bmse001275 1
89 . 1.20 . 'relative height' bmse001275 1
90 . 1.20 . 'relative height' bmse001275 1
91 . 0.59 . 'relative height' bmse001275 1
92 . 0.61 . 'relative height' bmse001275 1
93 . 0.38 . 'relative height' bmse001275 1
94 . 0.33 . 'relative height' bmse001275 1
95 . 0.50 . 'relative height' bmse001275 1
96 . 0.52 . 'relative height' bmse001275 1
97 . 0.49 . 'relative height' bmse001275 1
98 . 0.88 . 'relative height' bmse001275 1
99 . 1.34 . 'relative height' bmse001275 1
100 . 1.12 . 'relative height' bmse001275 1
101 . 1.44 . 'relative height' bmse001275 1
102 . 1.62 . 'relative height' bmse001275 1
103 . 1.47 . 'relative height' bmse001275 1
104 . 1.64 . 'relative height' bmse001275 1
105 . 1.28 . 'relative height' bmse001275 1
106 . 1.16 . 'relative height' bmse001275 1
107 . 1.10 . 'relative height' bmse001275 1
108 . 0.99 . 'relative height' bmse001275 1
109 . 0.59 . 'relative height' bmse001275 1
110 . 0.52 . 'relative height' bmse001275 1
111 . 0.44 . 'relative height' bmse001275 1
112 . 0.23 . 'relative height' bmse001275 1
113 . 0.22 . 'relative height' bmse001275 1
114 . 1.00 . 'relative height' bmse001275 1
115 . 13.61 . 'relative height' bmse001275 1
116 . 3.65 . 'relative height' bmse001275 1
117 . 12.80 . 'relative height' bmse001275 1
118 . 1.33 . 'relative height' bmse001275 1
119 . 8.30 . 'relative height' bmse001275 1
120 . 6.20 . 'relative height' bmse001275 1
121 . 8.37 . 'relative height' bmse001275 1
122 . 5.33 . 'relative height' bmse001275 1
123 . 5.28 . 'relative height' bmse001275 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 8.1014 . . . . . . . . . . . bmse001275 1
2 . 1 8.0929 . . . . . . . . . . . bmse001275 1
3 . 1 8.0886 . . . . . . . . . . . bmse001275 1
4 . 1 8.0872 . . . . . . . . . . . bmse001275 1
5 . 1 8.0833 . . . . . . . . . . . bmse001275 1
6 . 1 8.0802 . . . . . . . . . . . bmse001275 1
7 . 1 8.0768 . . . . . . . . . . . bmse001275 1
8 . 1 8.0750 . . . . . . . . . . . bmse001275 1
9 . 1 8.0709 . . . . . . . . . . . bmse001275 1
10 . 1 8.0622 . . . . . . . . . . . bmse001275 1
11 . 1 7.7073 . . . . . . . . . . . bmse001275 1
12 . 1 7.7053 . . . . . . . . . . . bmse001275 1
13 . 1 7.6981 . . . . . . . . . . . bmse001275 1
14 . 1 7.6954 . . . . . . . . . . . bmse001275 1
15 . 1 7.6923 . . . . . . . . . . . bmse001275 1
16 . 1 7.6907 . . . . . . . . . . . bmse001275 1
17 . 1 7.6875 . . . . . . . . . . . bmse001275 1
18 . 1 7.6856 . . . . . . . . . . . bmse001275 1
19 . 1 7.6800 . . . . . . . . . . . bmse001275 1
20 . 1 7.6774 . . . . . . . . . . . bmse001275 1
21 . 1 7.6726 . . . . . . . . . . . bmse001275 1
22 . 1 7.6708 . . . . . . . . . . . bmse001275 1
23 . 1 7.2620 . . . . . . . . . . . bmse001275 1
24 . 1 5.0156 . . . . . . . . . . . bmse001275 1
25 . 1 5.0135 . . . . . . . . . . . bmse001275 1
26 . 1 5.0018 . . . . . . . . . . . bmse001275 1
27 . 1 4.9995 . . . . . . . . . . . bmse001275 1
28 . 1 4.9879 . . . . . . . . . . . bmse001275 1
29 . 1 4.9856 . . . . . . . . . . . bmse001275 1
30 . 1 3.3768 . . . . . . . . . . . bmse001275 1
31 . 1 3.3629 . . . . . . . . . . . bmse001275 1
32 . 1 2.1956 . . . . . . . . . . . bmse001275 1
33 . 1 2.1914 . . . . . . . . . . . bmse001275 1
34 . 1 2.1809 . . . . . . . . . . . bmse001275 1
35 . 1 2.1650 . . . . . . . . . . . bmse001275 1
36 . 1 1.9565 . . . . . . . . . . . bmse001275 1
37 . 1 1.9486 . . . . . . . . . . . bmse001275 1
38 . 1 1.9383 . . . . . . . . . . . bmse001275 1
39 . 1 1.9271 . . . . . . . . . . . bmse001275 1
40 . 1 1.9204 . . . . . . . . . . . bmse001275 1
41 . 1 1.7763 . . . . . . . . . . . bmse001275 1
42 . 1 1.6781 . . . . . . . . . . . bmse001275 1
43 . 1 1.6756 . . . . . . . . . . . bmse001275 1
44 . 1 1.5712 . . . . . . . . . . . bmse001275 1
45 . 1 1.5385 . . . . . . . . . . . bmse001275 1
46 . 1 1.5252 . . . . . . . . . . . bmse001275 1
47 . 1 1.5196 . . . . . . . . . . . bmse001275 1
48 . 1 1.5119 . . . . . . . . . . . bmse001275 1
49 . 1 1.5065 . . . . . . . . . . . bmse001275 1
50 . 1 1.4986 . . . . . . . . . . . bmse001275 1
51 . 1 1.4853 . . . . . . . . . . . bmse001275 1
52 . 1 1.4720 . . . . . . . . . . . bmse001275 1
53 . 1 1.4232 . . . . . . . . . . . bmse001275 1
54 . 1 1.4082 . . . . . . . . . . . bmse001275 1
55 . 1 1.3953 . . . . . . . . . . . bmse001275 1
56 . 1 1.3855 . . . . . . . . . . . bmse001275 1
57 . 1 1.3729 . . . . . . . . . . . bmse001275 1
58 . 1 1.3600 . . . . . . . . . . . bmse001275 1
59 . 1 1.3471 . . . . . . . . . . . bmse001275 1
60 . 1 1.3344 . . . . . . . . . . . bmse001275 1
61 . 1 1.3239 . . . . . . . . . . . bmse001275 1
62 . 1 1.3126 . . . . . . . . . . . bmse001275 1
63 . 1 1.3007 . . . . . . . . . . . bmse001275 1
64 . 1 1.2909 . . . . . . . . . . . bmse001275 1
65 . 1 1.2861 . . . . . . . . . . . bmse001275 1
66 . 1 1.2803 . . . . . . . . . . . bmse001275 1
67 . 1 1.2753 . . . . . . . . . . . bmse001275 1
68 . 1 1.2712 . . . . . . . . . . . bmse001275 1
69 . 1 1.2616 . . . . . . . . . . . bmse001275 1
70 . 1 1.2503 . . . . . . . . . . . bmse001275 1
71 . 1 1.2450 . . . . . . . . . . . bmse001275 1
72 . 1 1.2348 . . . . . . . . . . . bmse001275 1
73 . 1 1.2305 . . . . . . . . . . . bmse001275 1
74 . 1 1.2253 . . . . . . . . . . . bmse001275 1
75 . 1 1.2206 . . . . . . . . . . . bmse001275 1
76 . 1 1.2146 . . . . . . . . . . . bmse001275 1
77 . 1 1.2099 . . . . . . . . . . . bmse001275 1
78 . 1 1.1980 . . . . . . . . . . . bmse001275 1
79 . 1 1.1887 . . . . . . . . . . . bmse001275 1
80 . 1 1.1831 . . . . . . . . . . . bmse001275 1
81 . 1 1.1773 . . . . . . . . . . . bmse001275 1
82 . 1 1.1697 . . . . . . . . . . . bmse001275 1
83 . 1 1.1665 . . . . . . . . . . . bmse001275 1
84 . 1 1.1583 . . . . . . . . . . . bmse001275 1
85 . 1 1.1406 . . . . . . . . . . . bmse001275 1
86 . 1 1.1333 . . . . . . . . . . . bmse001275 1
87 . 1 1.1269 . . . . . . . . . . . bmse001275 1
88 . 1 1.1212 . . . . . . . . . . . bmse001275 1
89 . 1 1.1140 . . . . . . . . . . . bmse001275 1
90 . 1 1.1088 . . . . . . . . . . . bmse001275 1
91 . 1 1.1012 . . . . . . . . . . . bmse001275 1
92 . 1 1.0957 . . . . . . . . . . . bmse001275 1
93 . 1 1.0824 . . . . . . . . . . . bmse001275 1
94 . 1 1.0770 . . . . . . . . . . . bmse001275 1
95 . 1 1.0721 . . . . . . . . . . . bmse001275 1
96 . 1 1.0677 . . . . . . . . . . . bmse001275 1
97 . 1 1.0617 . . . . . . . . . . . bmse001275 1
98 . 1 1.0565 . . . . . . . . . . . bmse001275 1
99 . 1 1.0509 . . . . . . . . . . . bmse001275 1
100 . 1 1.0459 . . . . . . . . . . . bmse001275 1
101 . 1 1.0405 . . . . . . . . . . . bmse001275 1
102 . 1 1.0358 . . . . . . . . . . . bmse001275 1
103 . 1 1.0302 . . . . . . . . . . . bmse001275 1
104 . 1 1.0246 . . . . . . . . . . . bmse001275 1
105 . 1 1.0198 . . . . . . . . . . . bmse001275 1
106 . 1 1.0141 . . . . . . . . . . . bmse001275 1
107 . 1 1.0088 . . . . . . . . . . . bmse001275 1
108 . 1 1.0035 . . . . . . . . . . . bmse001275 1
109 . 1 0.9983 . . . . . . . . . . . bmse001275 1
110 . 1 0.9935 . . . . . . . . . . . bmse001275 1
111 . 1 0.9877 . . . . . . . . . . . bmse001275 1
112 . 1 0.9826 . . . . . . . . . . . bmse001275 1
113 . 1 0.9778 . . . . . . . . . . . bmse001275 1
114 . 1 0.8787 . . . . . . . . . . . bmse001275 1
115 . 1 0.8639 . . . . . . . . . . . bmse001275 1
116 . 1 0.8554 . . . . . . . . . . . bmse001275 1
117 . 1 0.8506 . . . . . . . . . . . bmse001275 1
118 . 1 0.8444 . . . . . . . . . . . bmse001275 1
119 . 1 0.8257 . . . . . . . . . . . bmse001275 1
120 . 1 0.8166 . . . . . . . . . . . bmse001275 1
121 . 1 0.8126 . . . . . . . . . . . bmse001275 1
122 . 1 0.8045 . . . . . . . . . . . bmse001275 1
123 . 1 0.8038 . . . . . . . . . . . bmse001275 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_13C_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01
_Spectral_peak_list.Entry_ID bmse001275
_Spectral_peak_list.ID 2
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001275 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 . . bmse001275 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 . . . bmse001275 2
2 . . . bmse001275 2
3 . . . bmse001275 2
4 . . . bmse001275 2
5 . . . bmse001275 2
6 . . . bmse001275 2
7 . . . bmse001275 2
8 . . . bmse001275 2
9 . . . bmse001275 2
10 . . . bmse001275 2
11 . . . bmse001275 2
12 . . . bmse001275 2
13 . . . bmse001275 2
14 . . . bmse001275 2
15 . . . bmse001275 2
16 . . . bmse001275 2
17 . . . bmse001275 2
18 . . . bmse001275 2
19 . . . bmse001275 2
20 . . . bmse001275 2
21 . . . bmse001275 2
22 . . . bmse001275 2
23 . . . bmse001275 2
24 . . . bmse001275 2
25 . . . bmse001275 2
26 . . . bmse001275 2
27 . . . bmse001275 2
28 . . . bmse001275 2
29 . . . bmse001275 2
30 . . . bmse001275 2
31 . . . bmse001275 2
32 . . . bmse001275 2
33 . . . bmse001275 2
34 . . . bmse001275 2
35 . . . bmse001275 2
36 . . . bmse001275 2
37 . . . bmse001275 2
38 . . . bmse001275 2
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 0.46 . 'relative height' bmse001275 2
2 . 0.40 . 'relative height' bmse001275 2
3 . 0.47 . 'relative height' bmse001275 2
4 . 0.41 . 'relative height' bmse001275 2
5 . 0.67 . 'relative height' bmse001275 2
6 . 1.14 . 'relative height' bmse001275 2
7 . 1.05 . 'relative height' bmse001275 2
8 . 0.53 . 'relative height' bmse001275 2
9 . 0.48 . 'relative height' bmse001275 2
10 . 1.07 . 'relative height' bmse001275 2
11 . 0.97 . 'relative height' bmse001275 2
12 . 0.99 . 'relative height' bmse001275 2
13 . 0.96 . 'relative height' bmse001275 2
14 . 0.98 . 'relative height' bmse001275 2
15 . 0.68 . 'relative height' bmse001275 2
16 . 0.99 . 'relative height' bmse001275 2
17 . 0.58 . 'relative height' bmse001275 2
18 . 0.56 . 'relative height' bmse001275 2
19 . 0.47 . 'relative height' bmse001275 2
20 . 0.49 . 'relative height' bmse001275 2
21 . 0.69 . 'relative height' bmse001275 2
22 . 0.58 . 'relative height' bmse001275 2
23 . 0.60 . 'relative height' bmse001275 2
24 . 0.64 . 'relative height' bmse001275 2
25 . 1.11 . 'relative height' bmse001275 2
26 . 0.86 . 'relative height' bmse001275 2
27 . 0.54 . 'relative height' bmse001275 2
28 . 0.58 . 'relative height' bmse001275 2
29 . 0.79 . 'relative height' bmse001275 2
30 . 0.94 . 'relative height' bmse001275 2
31 . 1.29 . 'relative height' bmse001275 2
32 . 1.27 . 'relative height' bmse001275 2
33 . 0.61 . 'relative height' bmse001275 2
34 . 0.64 . 'relative height' bmse001275 2
35 . 0.72 . 'relative height' bmse001275 2
36 . 0.60 . 'relative height' bmse001275 2
37 . 0.86 . 'relative height' bmse001275 2
38 . 0.88 . 'relative height' bmse001275 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 . 1 185.4921 . . . . . . . . . . . bmse001275 2
2 . 1 184.5520 . . . . . . . . . . . bmse001275 2
3 . 1 146.1898 . . . . . . . . . . . bmse001275 2
4 . 1 143.3224 . . . . . . . . . . . bmse001275 2
5 . 1 137.9545 . . . . . . . . . . . bmse001275 2
6 . 1 133.3259 . . . . . . . . . . . bmse001275 2
7 . 1 133.2724 . . . . . . . . . . . bmse001275 2
8 . 1 132.1505 . . . . . . . . . . . bmse001275 2
9 . 1 132.1113 . . . . . . . . . . . bmse001275 2
10 . 1 126.2915 . . . . . . . . . . . bmse001275 2
11 . 1 126.1712 . . . . . . . . . . . bmse001275 2
12 . 1 118.7502 . . . . . . . . . . . bmse001275 2
13 . 1 40.0034 . . . . . . . . . . . bmse001275 2
14 . 1 39.3316 . . . . . . . . . . . bmse001275 2
15 . 1 37.3759 . . . . . . . . . . . bmse001275 2
16 . 1 37.3340 . . . . . . . . . . . bmse001275 2
17 . 1 37.2941 . . . . . . . . . . . bmse001275 2
18 . 1 37.2547 . . . . . . . . . . . bmse001275 2
19 . 1 36.7110 . . . . . . . . . . . bmse001275 2
20 . 1 36.6100 . . . . . . . . . . . bmse001275 2
21 . 1 32.7414 . . . . . . . . . . . bmse001275 2
22 . 1 32.7254 . . . . . . . . . . . bmse001275 2
23 . 1 32.6106 . . . . . . . . . . . bmse001275 2
24 . 1 32.5981 . . . . . . . . . . . bmse001275 2
25 . 1 27.9529 . . . . . . . . . . . bmse001275 2
26 . 1 25.9777 . . . . . . . . . . . bmse001275 2
27 . 1 25.2661 . . . . . . . . . . . bmse001275 2
28 . 1 25.2544 . . . . . . . . . . . bmse001275 2
29 . 1 24.7763 . . . . . . . . . . . bmse001275 2
30 . 1 24.4307 . . . . . . . . . . . bmse001275 2
31 . 1 22.7100 . . . . . . . . . . . bmse001275 2
32 . 1 22.6124 . . . . . . . . . . . bmse001275 2
33 . 1 19.7059 . . . . . . . . . . . bmse001275 2
34 . 1 19.6919 . . . . . . . . . . . bmse001275 2
35 . 1 19.6440 . . . . . . . . . . . bmse001275 2
36 . 1 19.6252 . . . . . . . . . . . bmse001275 2
37 . 1 16.2932 . . . . . . . . . . . bmse001275 2
38 . 1 12.6922 . . . . . . . . . . . bmse001275 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 . . . . 30 185.4921 1 . 1 1 1 BMET001275 C30 . . . bmse001275 2
2 1 . . . . 31 184.5520 1 . 1 1 1 BMET001275 C31 . . . bmse001275 2
3 1 . . . . 27 146.1898 1 . 1 1 1 BMET001275 C27 . . . bmse001275 2
4 1 . . . . 26 143.3224 1 . 1 1 1 BMET001275 C26 . . . bmse001275 2
5 1 . . . . 25 137.9545 1 . 1 1 1 BMET001275 C25 . . . bmse001275 2
6 1 . . . . 18 133.3259 1 . 1 1 1 BMET001275 C18 . . . bmse001275 2
7 1 . . . . 19 133.2724 1 . 1 1 1 BMET001275 C19 . . . bmse001275 2
8 1 . . . . 28 132.1505 1 . 1 1 1 BMET001275 C28 . . . bmse001275 2
9 1 . . . . 29 132.1113 1 . 1 1 1 BMET001275 C29 . . . bmse001275 2
10 1 . . . . 7 126.2915 1 . 1 1 1 BMET001275 C7 . . . bmse001275 2
11 1 . . . . 8 126.1712 1 . 1 1 1 BMET001275 C8 . . . bmse001275 2
12 1 . . . . 20 118.7502 1 . 1 1 1 BMET001275 C20 . . . bmse001275 2
13 1 . . . . 17 40.0034 1 . 1 1 1 BMET001275 C17 . . . bmse001275 2
25 1 . . . . 22 27.9529 1 . 1 1 1 BMET001275 C22 . . . bmse001275 2
26 1 . . . . 21 25.9777 1 . 1 1 1 BMET001275 C21 . . . bmse001275 2
31 1 . . . . 1 22.7100 1 . 1 1 1 BMET001275 C1 . . . bmse001275 2
32 1 . . . . 2 22.6124 1 . 1 1 1 BMET001275 C2 . . . bmse001275 2
33 1 . . . . 3 19.7059 1 . 1 1 1 BMET001275 C3 . . . bmse001275 2
35 1 . . . . 4 19.6440 1 . 1 1 1 BMET001275 C4 . . . bmse001275 2
37 1 . . . . 5 16.2932 1 . 1 1 1 BMET001275 C5 . . . bmse001275 2
38 1 . . . . 6 12.6922 1 . 1 1 1 BMET001275 C6 . . . bmse001275 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 bmse001275
_Spectral_peak_list.ID 3
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001275 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 . . bmse001275 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 . . . bmse001275 3
2 . . . bmse001275 3
3 . . . bmse001275 3
4 . . . bmse001275 3
5 . . . bmse001275 3
6 . . . bmse001275 3
7 . . . bmse001275 3
8 . . . bmse001275 3
9 . . . bmse001275 3
10 . . . bmse001275 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 . 11.62 . 'relative height' bmse001275 3
2 . 13.87 . 'relative height' bmse001275 3
3 . 15.00 . 'relative height' bmse001275 3
4 . 11.23 . 'relative height' bmse001275 3
5 . 11.21 . 'relative height' bmse001275 3
6 . 9.69 . 'relative height' bmse001275 3
7 . 6.00 . 'relative height' bmse001275 3
8 . 8.11 . 'relative height' bmse001275 3
9 . 6.33 . 'relative height' bmse001275 3
10 . 14.51 . 'relative height' bmse001275 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 . 1 133.3531 . . . . . . . . . . . bmse001275 3
2 . 1 133.2972 . . . . . . . . . . . bmse001275 3
3 . 1 126.3165 . . . . . . . . . . . bmse001275 3
4 . 1 126.1997 . . . . . . . . . . . bmse001275 3
5 . 1 118.7781 . . . . . . . . . . . bmse001275 3
6 . 1 32.7691 . . . . . . . . . . . bmse001275 3
7 . 1 32.7483 . . . . . . . . . . . bmse001275 3
8 . 1 32.6389 . . . . . . . . . . . bmse001275 3
9 . 1 32.6246 . . . . . . . . . . . bmse001275 3
10 . 1 27.9782 . . . . . . . . . . . bmse001275 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 bmse001275
_Spectral_peak_list.ID 4
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001275 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 . . bmse001275 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 . . . bmse001275 4
2 . . . bmse001275 4
3 . . . bmse001275 4
4 . . . bmse001275 4
5 . . . bmse001275 4
6 . . . bmse001275 4
7 . . . bmse001275 4
8 . . . bmse001275 4
9 . . . bmse001275 4
10 . . . bmse001275 4
11 . . . bmse001275 4
12 . . . bmse001275 4
13 . . . bmse001275 4
14 . . . bmse001275 4
15 . . . bmse001275 4
16 . . . bmse001275 4
17 . . . bmse001275 4
18 . . . bmse001275 4
19 . . . bmse001275 4
20 . . . bmse001275 4
21 . . . bmse001275 4
22 . . . bmse001275 4
23 . . . bmse001275 4
24 . . . bmse001275 4
25 . . . bmse001275 4
26 . . . bmse001275 4
27 . . . bmse001275 4
28 . . . bmse001275 4
29 . . . bmse001275 4
30 . . . bmse001275 4
31 . . . bmse001275 4
32 . . . bmse001275 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 . 8.99 . 'relative height' bmse001275 4
2 . 12.00 . 'relative height' bmse001275 4
3 . 12.52 . 'relative height' bmse001275 4
4 . 8.25 . 'relative height' bmse001275 4
5 . 8.31 . 'relative height' bmse001275 4
6 . -13.30 . 'relative height' bmse001275 4
7 . -9.95 . 'relative height' bmse001275 4
8 . -7.86 . 'relative height' bmse001275 4
9 . -5.15 . 'relative height' bmse001275 4
10 . -8.00 . 'relative height' bmse001275 4
11 . -5.49 . 'relative height' bmse001275 4
12 . -5.98 . 'relative height' bmse001275 4
13 . -5.62 . 'relative height' bmse001275 4
14 . -6.46 . 'relative height' bmse001275 4
15 . 8.17 . 'relative height' bmse001275 4
16 . 5.58 . 'relative height' bmse001275 4
17 . 6.60 . 'relative height' bmse001275 4
18 . 5.10 . 'relative height' bmse001275 4
19 . 12.48 . 'relative height' bmse001275 4
20 . -14.54 . 'relative height' bmse001275 4
21 . -7.24 . 'relative height' bmse001275 4
22 . -5.74 . 'relative height' bmse001275 4
23 . -6.36 . 'relative height' bmse001275 4
24 . -8.77 . 'relative height' bmse001275 4
25 . 13.16 . 'relative height' bmse001275 4
26 . 13.00 . 'relative height' bmse001275 4
27 . 6.06 . 'relative height' bmse001275 4
28 . 7.73 . 'relative height' bmse001275 4
29 . 5.74 . 'relative height' bmse001275 4
30 . 7.01 . 'relative height' bmse001275 4
31 . 15.00 . 'relative height' bmse001275 4
32 . 9.86 . 'relative height' bmse001275 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 . 1 133.3256 . . . . . . . . . . . bmse001275 4
2 . 1 133.2715 . . . . . . . . . . . bmse001275 4
3 . 1 126.2909 . . . . . . . . . . . bmse001275 4
4 . 1 126.1735 . . . . . . . . . . . bmse001275 4
5 . 1 118.7515 . . . . . . . . . . . bmse001275 4
6 . 1 40.0060 . . . . . . . . . . . bmse001275 4
7 . 1 39.3336 . . . . . . . . . . . bmse001275 4
8 . 1 37.3760 . . . . . . . . . . . bmse001275 4
9 . 1 37.3530 . . . . . . . . . . . bmse001275 4
10 . 1 37.3349 . . . . . . . . . . . bmse001275 4
11 . 1 37.2961 . . . . . . . . . . . bmse001275 4
12 . 1 37.2534 . . . . . . . . . . . bmse001275 4
13 . 1 36.7116 . . . . . . . . . . . bmse001275 4
14 . 1 36.6100 . . . . . . . . . . . bmse001275 4
15 . 1 32.7437 . . . . . . . . . . . bmse001275 4
16 . 1 32.7228 . . . . . . . . . . . bmse001275 4
17 . 1 32.6134 . . . . . . . . . . . bmse001275 4
18 . 1 32.5991 . . . . . . . . . . . bmse001275 4
19 . 1 27.9528 . . . . . . . . . . . bmse001275 4
20 . 1 25.9795 . . . . . . . . . . . bmse001275 4
21 . 1 25.2715 . . . . . . . . . . . bmse001275 4
22 . 1 25.2570 . . . . . . . . . . . bmse001275 4
23 . 1 24.7754 . . . . . . . . . . . bmse001275 4
24 . 1 24.4327 . . . . . . . . . . . bmse001275 4
25 . 1 22.7128 . . . . . . . . . . . bmse001275 4
26 . 1 22.6130 . . . . . . . . . . . bmse001275 4
27 . 1 19.7087 . . . . . . . . . . . bmse001275 4
28 . 1 19.6928 . . . . . . . . . . . bmse001275 4
29 . 1 19.6446 . . . . . . . . . . . bmse001275 4
30 . 1 19.6274 . . . . . . . . . . . bmse001275 4
31 . 1 16.2962 . . . . . . . . . . . bmse001275 4
32 . 1 12.6919 . . . . . . . . . . . bmse001275 4
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_2D_1H-13C_HSQC_SW_small_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_SW_small_set01
_Spectral_peak_list.Entry_ID bmse001275
_Spectral_peak_list.ID 5
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 7
_Spectral_peak_list.Experiment_name '2D 1H-13C HSQC SW small'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C, F2: 1H'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 143.50 ppm . . . . . . bmse001275 5
2 . . H 1 'Full H' . . 10.31 ppm . . . . . . bmse001275 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 . . bmse001275 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 . . . bmse001275 5
2 . . . bmse001275 5
3 . . . bmse001275 5
4 . . . bmse001275 5
5 . . . bmse001275 5
6 . . . bmse001275 5
7 . . . bmse001275 5
8 . . . bmse001275 5
9 . . . bmse001275 5
10 . . . bmse001275 5
11 . . . bmse001275 5
12 . . . bmse001275 5
13 . . . bmse001275 5
14 . . . bmse001275 5
15 . . . bmse001275 5
16 . . . bmse001275 5
17 . . . bmse001275 5
18 . . . bmse001275 5
19 . . . bmse001275 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 . 114795.21 . 'relative height' bmse001275 5
2 . 77531.07 . 'relative height' bmse001275 5
3 . 45066.09 . 'relative height' bmse001275 5
4 . 78250.98 . 'relative height' bmse001275 5
5 . 34767.93 . 'relative height' bmse001275 5
6 . 61110.64 . 'relative height' bmse001275 5
7 . 82437.28 . 'relative height' bmse001275 5
8 . 25717.33 . 'relative height' bmse001275 5
9 . 22704.39 . 'relative height' bmse001275 5
10 . 48934.79 . 'relative height' bmse001275 5
11 . 90417.72 . 'relative height' bmse001275 5
12 . 14903.83 . 'relative height' bmse001275 5
13 . 93352.52 . 'relative height' bmse001275 5
14 . 67588.94 . 'relative height' bmse001275 5
15 . 23018.06 . 'relative height' bmse001275 5
16 . 46667.02 . 'relative height' bmse001275 5
17 . 23850.90 . 'relative height' bmse001275 5
18 . 222111.25 . 'relative height' bmse001275 5
19 . 234003.55 . 'relative height' bmse001275 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 . 1 133.1553 . . . . . . . . . . . bmse001275 5
1 . 2 7.7303 . . . . . . . . . . . bmse001275 5
2 . 1 126.2999 . . . . . . . . . . . bmse001275 5
2 . 2 8.1264 . . . . . . . . . . . bmse001275 5
3 . 1 118.7939 . . . . . . . . . . . bmse001275 5
3 . 2 5.0415 . . . . . . . . . . . bmse001275 5
4 . 1 39.8500 . . . . . . . . . . . bmse001275 5
4 . 2 1.9801 . . . . . . . . . . . bmse001275 5
5 . 1 39.1642 . . . . . . . . . . . bmse001275 5
5 . 2 1.1775 . . . . . . . . . . . bmse001275 5
6 . 1 37.2437 . . . . . . . . . . . bmse001275 5
6 . 2 1.0862 . . . . . . . . . . . bmse001275 5
7 . 1 37.3123 . . . . . . . . . . . bmse001275 5
7 . 2 1.2496 . . . . . . . . . . . bmse001275 5
8 . 1 36.5578 . . . . . . . . . . . bmse001275 5
8 . 2 1.0573 . . . . . . . . . . . bmse001275 5
9 . 1 36.6264 . . . . . . . . . . . bmse001275 5
9 . 2 1.2352 . . . . . . . . . . . bmse001275 5
10 . 1 32.6482 . . . . . . . . . . . bmse001275 5
10 . 2 1.3890 . . . . . . . . . . . bmse001275 5
11 . 1 25.7894 . . . . . . . . . . . bmse001275 5
11 . 2 3.4075 . . . . . . . . . . . bmse001275 5
12 . 1 27.9156 . . . . . . . . . . . bmse001275 5
12 . 2 1.5572 . . . . . . . . . . . bmse001275 5
13 . 1 12.6203 . . . . . . . . . . . bmse001275 5
13 . 2 2.2349 . . . . . . . . . . . bmse001275 5
14 . 1 16.3241 . . . . . . . . . . . bmse001275 5
14 . 2 1.8215 . . . . . . . . . . . bmse001275 5
15 . 1 25.1721 . . . . . . . . . . . bmse001275 5
15 . 2 1.4274 . . . . . . . . . . . bmse001275 5
16 . 1 24.5548 . . . . . . . . . . . bmse001275 5
16 . 2 1.2544 . . . . . . . . . . . bmse001275 5
17 . 1 24.7605 . . . . . . . . . . . bmse001275 5
17 . 2 1.3217 . . . . . . . . . . . bmse001275 5
18 . 1 19.7826 . . . . . . . . . . . bmse001275 5
18 . 2 0.8533 . . . . . . . . . . . bmse001275 5
19 . 1 22.6050 . . . . . . . . . . . bmse001275 5
19 . 2 0.9021 . . . . . . . . . . . bmse001275 5
stop_
save_