Content for NMR-STAR saveframe, "spectral_peak_list_2"
save_spectral_peak_list_2
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_2
_Spectral_peak_list.Entry_ID 30944
_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 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 4
_Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 3
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
# Number of dimensions 3
#FORMAT xeasy3D
#INAME 1 HC
#INAME 2 C
#INAME 3 H
#SPECTRUM C13NOESY HC C H
#TOLERANCE 0.0200 0.3000 0.0250
1 7.547 122.392 7.095 4 U 2.292000E+07 0.000000E+00 a 0 0 0 0
2 7.430 114.832 7.190 3 U 1.374000E+07 0.000000E+00 a 0 82 78 83 #QU 0.925 #SUP 0.93
3 7.429 114.545 10.122 3 U 5.150000E+06 0.000000E+00 a 0 82 78 79 #QU 0.947 #SUP 0.95
4 7.547 120.860 3.224 3 U 5.879000E+06 0.000000E+00 a 0 76 72 68 #QU 0.991 #SUP 0.99
5 7.550 120.855 4.572 4 U 2.867000E+06 0.000000E+00 a 0 0 0 0
6 7.549 120.991 8.087 3 U 1.695000E+06 0.000000E+00 a 0 76 72 62 #VC 0.78817 #QU 0.943 #SUP 0.96
76 72 86 #VC 0.21183 #QU 0.248 #SUP 0.96
7 7.179 124.588 7.412 3 U 1.376000E+07 0.000000E+00 a 0 83 81 82 #QU 0.880 #SUP 0.88
8 7.205 127.165 3.227 3 U 1.534000E+07 0.000000E+00 a 0 75 70 68 #QU 0.985 #SUP 0.99
9 7.205 127.296 4.354 3 U 1.692000E+06 0.000000E+00 a 0 75 70 42 #QU 0.870 #SUP 0.87
10 7.204 127.149 4.585 4 U 7.444000E+06 0.000000E+00 a 0 0 0 0 #QU 0.175
13 7.205 127.321 8.080 3 U 5.473000E+06 0.000000E+00 a 0 75 70 62 #QU 0.836 #SUP 0.84
18 7.205 127.691 7.522 4 U 1.541000E+06 0.000000E+00 a 0 0 0 0
20 7.205 127.244 10.125 3 U 2.535000E+07 0.000000E+00 a 0 75 70 79 #QU 0.999 #SUP 1.00
21 7.058 133.232 4.541 3 U 1.231000E+07 0.000000E+00 a 0 146 157 141 #QU 0.997 #SUP 1.00
22 7.058 133.277 3.056 3 U 1.617000E+07 0.000000E+00 a 0 146 157 143 #QU 0.864 #SUP 0.86
23 7.058 133.277 2.855 3 U 1.410000E+07 0.000000E+00 a 0 146 157 144 #QU 0.997 #SUP 1.00
27 7.052 133.350 1.890 3 U 1.776000E+06 0.000000E+00 a 0 1177 1181 1116 #QU 0.527 #SUP 0.53
28 7.060 133.238 2.164 3 U 1.849000E+06 0.000000E+00 a 0 146 157 128 #QU 0.657 #SUP 0.66
29 7.050 133.700 5.009 3 U 4.282000E+06 0.000000E+00 a 0 1177 1181 1172 #QU 0.965 #SUP 0.97
30 7.057 133.392 6.767 3 U 5.312000E+07 0.000000E+00 a 0 146 157 147 #QU 0.953 #SUP 0.95
31 7.059 133.278 8.054 3 U 4.239000E+06 0.000000E+00 a 0 146 157 139 #QU 0.996 #SUP 1.00
32 7.060 133.227 8.218 3 U 3.414000E+06 0.000000E+00 a 0 146 157 163 #QU 0.862 #SUP 0.86
33 7.048 133.704 8.659 3 U 5.148000E+06 0.000000E+00 a 0 1177 1181 1194 #QU 0.919 #SUP 0.92
34 7.047 133.860 7.482 3 U 5.227000E+06 0.000000E+00 a 0 1177 1181 1170 #QU 0.632 #SUP 0.63
36 7.047 133.808 3.021 3 U 2.342000E+07 0.000000E+00 a 0 1177 1181 1174 #QU 0.815 #SUP 0.81
38 7.047 133.841 1.565 3 U 1.912000E+06 0.000000E+00 a 0 1177 1181 1117 #QU 0.466 #SUP 0.47
39 6.993 132.922 3.066 3 U 8.556000E+06 0.000000E+00 a 0 666 677 664 #QU 0.996 #SUP 1.00
40 6.993 132.966 2.878 3 U 5.986000E+06 0.000000E+00 a 0 666 677 663 #QU 0.938 #SUP 0.94
41 6.928 132.655 2.826 3 U 4.849000E+06 0.000000E+00 a 0 579 583 578 #QU 0.990 #SUP 0.99
42 6.992 132.927 2.077 3 U 2.045000E+06 0.000000E+00 a 0 666 677 641 #VC 0.49392 #QU 0.795 #SUP 0.96
666 677 645 #VC 0.50608 #QU 0.786 #SUP 0.96
43 6.993 132.996 1.894 3 U 2.150000E+06 0.000000E+00 a 0 666 677 642 #QU 0.851 #SUP 0.85
44 6.989 132.934 0.808 4 U 1.894000E+06 0.000000E+00 a 0 0 0 0 #QU 0.003
45 6.994 132.873 3.951 4 U 1.630000E+06 0.000000E+00 a 0 0 0 0
46 6.992 132.838 3.665 4 U 2.017000E+06 0.000000E+00 a 0 0 0 0
48 6.931 132.717 4.446 4 U 1.794000E+06 0.000000E+00 a 0 0 0 0
49 6.993 132.978 7.661 4 U 2.253000E+06 0.000000E+00 a 0 0 0 0
51 6.774 118.450 7.053 3 U 1.735000E+07 0.000000E+00 a 0 147 152 146 #QU 0.982 #SUP 0.98
52 7.110 131.048 3.077 3 U 2.243000E+06 0.000000E+00 a 0 855 860 851 #QU 0.970 #SUP 0.97
53 7.237 131.248 3.019 3 U 4.755000E+06 0.000000E+00 a 0 324 336 323 #QU 0.976 #SUP 0.98
54 7.236 131.248 0.810 3 U 2.288000E+06 0.000000E+00 a 0 324 336 695 #QU 0.734 #SUP 0.73
55 7.142 131.676 3.045 4 U 2.157000E+06 0.000000E+00 a 0 0 0 0 #QU 0.004
56 7.142 131.676 0.812 3 U 1.861000E+06 0.000000E+00 a 0 325 334 695 #QU 0.767 #SUP 0.77
57 7.046 133.753 3.067 3 U 1.589000E+07 0.000000E+00 a 0 1177 1181 1175 #QU 0.870 #SUP 0.87
58 7.051 133.842 3.754 3 U 1.434000E+06 0.000000E+00 a 0 1177 1181 1142 #QU 0.934 #SUP 0.93
61 6.729 118.022 8.603 3 U 1.579000E+06 0.000000E+00 a 0 1178 1183 1146 #QU 0.948 #SUP 0.95
63 6.736 118.227 0.859 4 U 4.305000E+06 0.000000E+00 a 0 0 0 0
64 6.735 118.227 1.559 3 U 3.400000E+06 0.000000E+00 a 0 1178 1183 1117 #QU 0.721 #SUP 0.72
65 6.736 118.221 2.067 3 U 3.607000E+06 0.000000E+00 a 0 667 672 641 #VC 0.33468 #QU 0.433 #SUP 0.90
667 672 645 #VC 0.66532 #QU 0.823 #SUP 0.90
66 6.735 118.182 1.877 3 U 4.016000E+06 0.000000E+00 a 0 667 672 642 #QU 0.898 #SUP 0.90
68 6.735 118.227 3.069 3 U 3.801000E+06 0.000000E+00 a 0 667 672 664 #VC 0.52649 #QU 0.999 #SUP 1.00
1178 1183 1175 #VC 0.47351 #QU 0.898 #SUP 1.00
69 6.736 117.979 3.224 3 U 2.297000E+06 0.000000E+00 a 0 1178 1183 1150 #QU 0.533 #SUP 0.53
70 6.733 118.060 3.869 3 U 3.156000E+06 0.000000E+00 a 0 1178 1183 1141 #QU 0.987 #SUP 0.99
71 6.734 118.227 3.754 3 U 4.661000E+06 0.000000E+00 a 0 1178 1183 1142 #QU 0.888 #SUP 0.89
73 6.734 118.227 4.549 3 U 1.884000E+06 0.000000E+00 a 0 1178 1183 1148 #QU 0.953 #SUP 0.95
78 6.735 118.227 3.021 3 U 4.231000E+06 0.000000E+00 a 0 1178 1183 1151 #QU 0.700 #SUP 0.70
79 7.050 133.715 0.859 4 U 2.428000E+06 0.000000E+00 a 0 0 0 0
80 7.058 133.553 0.886 4 U 2.133000E+06 0.000000E+00 a 0 0 0 0
81 7.051 133.708 1.658 4 U 2.106000E+06 0.000000E+00 a 0 0 0 0
82 6.672 118.667 2.839 3 U 1.717000E+06 0.000000E+00 a 0 580 585 578 #QU 0.923 #SUP 0.92
83 6.676 118.464 0.817 3 U 1.520000E+06 0.000000E+00 a 0 580 585 695 #VC 0.34895 #QU 0.331 #SUP 0.72
580 585 696 #VC 0.65105 #QU 0.578 #SUP 0.72
93 7.010 129.696 3.648 4 U 8.596000E+05 0.000000E+00 a 0 0 0 0
95 7.077 129.512 3.026 4 U 1.603000E+06 0.000000E+00 a 0 0 0 0
99 7.110 131.065 0.808 3 U 9.250000E+05 0.000000E+00 a 0 855 860 902 #QU 0.787 #SUP 0.79
101 7.092 131.704 4.919 3 U 1.261000E+06 0.000000E+00 a 0 854 858 849 #QU 0.963 #SUP 0.96
102 7.109 131.048 2.956 3 U 2.064000E+06 0.000000E+00 a 0 855 860 852 #QU 0.980 #SUP 0.98
103 7.089 131.704 3.066 3 U 1.888000E+06 0.000000E+00 a 0 854 858 851 #QU 0.889 #SUP 0.89
104 7.088 131.704 2.956 3 U 5.450000E+05 0.000000E+00 a 0 854 858 852 #QU 0.956 #SUP 0.96
106 7.264 119.967 3.253 3 U 3.163000E+06 0.000000E+00 a 0 1159 1155 1150 #QU 0.944 #SUP 0.94
107 7.265 119.947 3.034 3 U 3.101000E+06 0.000000E+00 a 0 1159 1155 1151 #QU 0.999 #SUP 1.00
108 7.267 119.790 4.559 3 U 2.580000E+06 0.000000E+00 a 0 1159 1155 1148 #QU 0.850 #SUP 0.85
110 8.492 136.731 3.025 3 U 2.054000E+06 0.000000E+00 a 0 1160 1157 1151 #QU 0.769 #SUP 0.77
113 8.495 136.800 4.782 4 U 1.764000E+06 0.000000E+00 a 0 0 0 0
114 8.496 136.679 4.591 4 U 1.706000E+06 0.000000E+00 a 0 0 0 0
121 8.491 136.921 9.626 4 U 8.403000E+04 0.000000E+00 a 0 0 0 0
122 6.924 132.904 0.797 3 U 1.256000E+06 0.000000E+00 a 0 579 583 695 #VC 0.30600 #QU 0.255 #SUP 0.69
579 583 696 #VC 0.69400 #QU 0.588 #SUP 0.69
128 6.925 132.746 2.982 4 U 1.455000E+06 0.000000E+00 a 0 0 0 0
129 6.737 118.135 2.880 3 U 2.035000E+06 0.000000E+00 a 0 667 672 663 #QU 0.901 #SUP 0.90
112 6.736 118.227 0.815 4 U 1.838000E+06 0.000000E+00 a 0 0 0 0
113 7.207 127.162 4.060 4 U 1.377000E+06 0.000000E+00 a 0 0 0 0
116 6.737 118.151 4.369 4 U 2.074000E+06 0.000000E+00 a 0 0 0 0
117 6.994 132.827 5.089 4 U 2.116000E+06 0.000000E+00 a 0 0 0 0
118 6.736 118.175 5.081 4 U 1.700000E+06 0.000000E+00 a 0 0 0 0
119 6.737 118.175 4.915 4 U 1.770000E+06 0.000000E+00 a 0 0 0 0
121 6.734 118.076 2.524 4 U 1.671000E+06 0.000000E+00 a 0 0 0 0
91 6.735 118.227 1.656 4 U 2.588000E+06 0.000000E+00 a 0 0 0 0
;
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 H-aromatic . 'not observed' 14 ppm . . . 4.678 . . 30944 2
2 . . C 13 C-aromatic . 'not observed' 30 ppm . . . 123 . . 30944 2
3 . . H 1 H . 'not observed' 14 ppm . . . 4.678 . . 30944 2
stop_
save_