Content for NMR-STAR saveframe, "spectral_peak_list_3"
save_spectral_peak_list_3
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_3
_Spectral_peak_list.Entry_ID 34407
_Spectral_peak_list.ID 3
_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.Chem_shift_reference_ID .
_Spectral_peak_list.Chem_shift_reference_label .
_Spectral_peak_list.Experiment_ID 10
_Spectral_peak_list.Experiment_name '2D 1H-1H 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 'CcpNmr Analysis was used for assignments and calculating distance restraints after manual peak picking'
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
label dataset sw sf
HC 1H
None
{12019.23 } {10395.01 }
{800.2299 } {800.2299 }
HC.L HC.P HC.W HC.B HC.E HC.J HC.U 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U vol int stat comment flag0
18 {90.HD#} 6.763 0.050 0.050 ? 0.000 {?} {90.HE#} 6.275 0.050 0.050 ? 0.000 {?} 1496806.31250 212334.87500 1 {?} 0
23 {55.HD#} 7.575 0.050 0.050 ? 0.000 {?} {48.HD#} 6.631 0.050 0.050 ? 0.000 {?} 682077.43750 103926.93750 1 {?} 0
33 {6.HD#} 7.203 0.050 0.050 ? 0.000 {?} {6.HE#} 6.967 0.050 0.050 ? 0.000 {?} 1923754.75000 306546.56250 1 {?} 0
34 {6.HE#} 6.963 0.050 0.050 ? 0.000 {?} {6.HD#} 7.198 0.050 0.050 ? 0.000 {?} 2485859.12500 388753.93750 1 {?} 0
35 {90.HE#} 6.272 0.050 0.050 ? 0.000 {?} {90.HD#} 6.766 0.050 0.050 ? 0.000 {?} 1785100.31250 282575.56250 1 {?} 0
39 {36.HD#} 6.996 0.050 0.050 ? 0.000 {?} {36.HE#} 6.748 0.050 0.050 ? 0.000 {?} 2785422.12500 457395.37500 1 {?} 0
40 {36.HE#} 6.746 0.050 0.050 ? 0.000 {?} {36.HD#} 6.991 0.050 0.050 ? 0.000 {?} 2977233.87500 486933.81250 1 {?} 0
43 {46.HZ3} 6.630 0.050 0.050 ? 0.000 {?} {46.HE3} 7.591 0.050 0.050 ? 0.000 {?} 1429441.87500 212515.87500 1 {?} 0
44 {101.HE#} 7.100 0.050 0.050 ? 0.000 {?} {101.HD#} 7.579 0.050 0.050 ? 0.000 {?} 2087464.06250 352745.62500 1 {?} 0
45 {101.HD#} 7.584 0.050 0.050 ? 0.000 {?} {101.HE#} 7.109 0.050 0.050 ? 0.000 {?} 2391890.00000 386481.12500 1 {?} 0
48 {79.HH2} 7.108 0.050 0.050 ? 0.000 {?} {79.HZ2} 7.380 0.050 0.050 ? 0.000 {?} 967954.18750 167435.87500 1 {?} 0
49 {79.HZ2} 7.383 0.050 0.050 ? 0.000 {?} {79.HH2} 7.106 0.050 0.050 ? 0.000 {?} 917329.37500 156673.25000 1 {?} 0
53 {46.HE3} 7.603 0.050 0.050 ? 0.000 {?} {46.HZ3} 6.624 0.050 0.050 ? 0.000 {?} 636077.87500 100788.62500 1 {?} 0
64 {79.HE3} 7.282 0.050 0.050 ? 0.000 {?} {79.HZ3} 6.775 0.050 0.050 ? 0.000 {?} 356393.50000 59295.81250 1 {?} 0
68 {83.HD#} 6.859 0.050 0.050 ? 0.000 {?} {83.HE#} 6.746 0.050 0.050 ? 0.000 {?} 3491307.62500 568669.62500 1 {?} 0
69 {91.HE#} 7.114 0.050 0.050 ? 0.000 {?} {91.HD#} 6.983 0.050 0.050 ? 0.000 {?} 2486572.68750 334805.93750 1 {?} 0
70 {91.HD#} 6.985 0.050 0.050 ? 0.000 {?} {91.HE#} 7.115 0.050 0.050 ? 0.000 {?} 3226100.50000 424572.50000 1 {?} 0
71 {79.HZ3} 6.777 0.050 0.050 ? 0.000 {?} {79.HH2} 7.109 0.050 0.050 ? 0.000 {?} 812936.56250 114270.31250 1 {?} 0
72 {79.HH2} 7.111 0.050 0.050 ? 0.000 {?} {79.HZ3} 6.773 0.050 0.050 ? 0.000 {?} 841283.68750 130128.06250 1 {?} 0
73 {46.HH2} 6.780 0.050 0.050 ? 0.000 {?} {46.HZ2} 7.368 0.050 0.050 ? 0.000 {?} 806192.37500 127899.12500 1 {?} 0
74 {46.HZ2} 7.365 0.050 0.050 ? 0.000 {?} {46.HH2} 6.784 0.050 0.050 ? 0.000 {?} 747412.00000 122924.06250 1 {?} 0
75 {79.HZ3} 6.776 0.050 0.050 ? 0.000 {?} {79.HE3} 7.281 0.050 0.050 ? 0.000 {?} 506511.56250 78535.43750 1 {?} 0
76 {46.HD1} 7.599 0.050 0.050 ? 0.000 {?} {46.HN} 9.366 0.050 0.050 ? 0.000 {?} 472831.75000 79140.81250 1 {?} 0
79 {46.HD1} 7.599 0.050 0.050 ? 0.000 {?} {46.HE1} 10.550 0.050 0.050 ? 0.000 {?} 837203.75000 152366.12500 1 {?} 0
81 {46.HZ2} 7.369 0.050 0.050 ? 0.000 {?} {46.HE1} 10.551 0.050 0.050 ? 0.000 {?} 378924.37500 67679.87500 1 {?} 0
82 {79.HZ2} 7.376 0.050 0.050 ? 0.000 {?} {79.HE1} 10.328 0.050 0.050 ? 0.000 {?} 336035.31250 52755.93750 1 {?} 0
83 {79.HD1} 7.049 0.050 0.050 ? 0.000 {?} {79.HE1} 10.326 0.050 0.050 ? 0.000 {?} 759564.37500 134712.56250 1 {?} 0
96 {46.HZ3} 6.634 0.050 0.050 ? 0.000 {?} {46.HH2} 6.752 0.050 0.050 ? 0.000 {?} 2120861.00000 264904.75000 1 {?} 0
97 {83.HE#} 6.740 0.050 0.050 ? 0.000 {?} {83.HD#} 6.861 0.050 0.050 ? 0.000 {?} 3649258.50000 593615.06250 1 {?} 0
105 {83.HD#} 6.861 0.050 0.050 ? 0.000 {?} {83.HN} 8.010 0.050 0.050 ? 0.000 {?} 260475.31250 45793.50000 1 {?} 0
127 {90.HD#} 6.763 0.050 0.050 ? 0.000 {?} {90.HN} 8.730 0.050 0.050 ? 0.000 {?} 326829.43750 52755.62500 1 {?} 0
128 {79.HD1} 7.050 0.050 0.050 ? 0.000 {?} {79.HN} 7.833 0.050 0.050 ? 0.000 {?} 274767.68750 50290.87500 1 {?} 0
129 {48.HD#} 6.629 0.050 0.050 ? 0.000 {?} {6.HD#} 7.200 0.050 0.050 ? 0.000 {?} 320872.00000 49626.31250 1 {?} 0
130 {?} 6.422 0.050 0.050 ? 0.000 {?} {?} 7.196 0.050 0.050 ? 0.000 {?} 376296.56250 52145.37500 1 {?} 0
131 {6.HD#} 7.204 0.050 0.050 ? 0.000 {?} {48.HD#} 6.623 0.050 0.050 ? 0.000 {?} 319252.43750 47659.00000 1 {?} 0
132 {?} 6.422 0.050 0.050 ? 0.000 {?} {?} 6.975 0.050 0.050 ? 0.000 {?} 489875.43750 65712.37500 1 {?} 0
134 {?} 6.425 0.050 0.050 ? 0.000 {?} {?} 6.619 0.050 0.050 ? 0.000 {?} 420505.25000 56560.56250 1 {?} 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-methyl . . 12019.2307692308 Hz . . . 800.23376005 . . 34407 3
2 . . C 13 C-aromatic . . 15105.7401812689 Hz . . . 201.24214015928 . . 34407 3
3 . . H 1 H . . 10395.0103950104 Hz . . . 800.23376005 . . 34407 3
stop_
save_