Content for NMR-STAR saveframe, "spectral_peak_list_1"
save_spectral_peak_list_1
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_1
_Spectral_peak_list.Entry_ID 30800
_Spectral_peak_list.ID 1
_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 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 23
_Spectral_peak_list.Experiment_name 3D_13C-separated_NOESY_aromatic_D2O
_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
;
# Peak Pick Table, File: data.PCK
#
# Input Parameters:
DATA DIMCOUNT 3
DATA X_AXIS 512 1802.88 600.02 5400.464 PPM 0.00
DATA Y_AXIS 512 7215.01 600.02 6448.012 PPM 0.00
DATA Z_AXIS 256 4524.89 150.89 21534.776 PPM 0.00
#
FORMAT %4d %4d %9.4f %9.4f %9.4f %+8.2e %10s
VARS PkID Sl.Z X Y Z Intensity Assign
21295 50 8.1271 0.9106 136.9749 +2.52e+06 H121.CE1,HE1; L155.HD2#
20475 50 8.1196 6.5254 136.9669 +2.43e+06 H121.CE1,HE1; Y117.HE1
20334 51 7.2732 2.1158 136.8577 +3.79e+06 H191.CD2,HD2; P189.HG1
20328 52 7.7991 2.5554 136.7405 +2.72e+06 H186.CE1,HE1; D184.HB1
20352 62 8.0391 6.6080 135.5692 +1.47e+06 H60.CD2,HD2; Y188.HE1
20354 62 8.0478 2.7090 135.5692 +1.01e+06 H60.CE1,HE1; H60.HB1
20363 63 8.0534 0.7810 135.4882 +2.63e+06 H60.CE1,HE1; A58.HB#
20353 63 8.0444 7.8088 135.4502 +1.50e+06 H60.CE1,HE1; H186.HE1
20360 63 8.0439 1.6656 135.4341 +1.74e+06 H60.CE1,HE1; V138.HB
20697 72 7.2863 3.2175 134.3978 +2.63e+06 F167.CD1,HD1; F167.HB2
20698 72 7.2858 3.1404 134.3978 +2.59e+06 F167.CD1,HD1; F167.HB1
20693 72 7.2691 0.8313 134.3550 +1.66e+06 F167.CD1,HD1; L493.HD2#
20692 73 7.2692 5.0249 134.2807 +1.96e+06 F167.CD1,HD1; F167.HA
20699 73 7.2760 0.9642 134.2807 +3.64e+06 F167.CD1,HD1; V169.HG2#
20382 80 6.8989 6.5735 133.4607 +1.39e+06 Y188.CD1,HD1; Y188.HE1
20381 81 6.8880 6.8842 133.3436 +2.90e+07 Y188.CD1,HD1; Y188.HD1
20386 81 6.8922 4.6448 133.3436 +2.21e+06 Y188.CD1,HD1; V187.HA
20387 81 6.8905 2.6956 133.3436 +4.29e+06 Y188.CD1,HD1; Y188.HB1
20388 81 6.8918 3.1490 133.3436 +4.37e+06 Y188.CD1,HD1; Y188.HB2
20391 81 6.8908 0.4909 133.3436 +1.55e+06 Y188.CD1,HD1; I79.HD1#
20219 82 6.7264 1.1611 133.2265 +1.39e+06 Y92.CD1,HD1; L150.HG
20251 82 6.6757 5.1024 133.2265 +2.99e+06 Y92.CD1,HD1; Y92.HA
20738 85 6.9846 2.7047 132.8751 +2.97e+06 Y149.CD1,HD1; Y149.HB1
20751 86 6.9926 1.5700 132.7579 +3.53e+06 Y149.CD1,HD1; L148.HB2
20755 86 6.9946 0.5470 132.7579 +1.86e+06 Y149.CD1,HD1; I57.HG11
20756 86 6.9934 0.0946 132.7579 +2.34e+06 Y149.CD1,HD1; L91.HD2#
20759 102 6.8315 0.9099 130.8837 +1.11e+06 F141.CE1,HE1; A139.HB#
21301 102 6.9495 0.8904 130.8837 +1.45e+06 F141.CE1,HE1; A139.HB#
21298 103 6.9438 2.7064 130.7666 +1.86e+06 F141.CE1,HE1; F141.HB1
21303 104 7.0149 0.6233 130.6494 +1.32e+06 F141.CZ,HZ; V59.HG2#
21304 104 7.0213 0.9512 130.6494 +4.58e+06 F141.CZ,HZ; L91.HG
20726 108 7.0434 0.9466 130.1809 +6.53e+06 F167.CD1,HD1; V187.HG2#
20728 108 7.0309 0.5311 130.1809 +2.20e+06 F167.CD1,HD1; V151.HG1#
20731 108 7.0350 0.2667 130.1809 +2.45e+06 F167.CD1,HD1; V151.HB
20691 109 7.0294 7.2731 130.0638 +8.14e+06 F167.CE1,HE1; F167.HD1
20293 128 7.3619 3.4093 127.8381 +2.88e+06 W105.CD1,HD1; W105.HB2
20296 128 7.3578 4.0105 127.8381 +2.71e+06 W105.CD1,HD1; W105.HA
20301 128 7.3612 3.3127 127.8381 +4.26e+06 W105.CD1,HD1; W105.HB1
20495 128 7.3574 -0.4529 127.8381 +1.80e+06 W105.CD1,HD1; L99.HD2#
20414 130 6.7488 6.7471 127.6039 +1.07e+07 F167.CZ,HZ; F167.HZ
20417 130 6.7560 1.6947 127.6039 +1.18e+06 F167.CZ,HZ; V59.HB
20415 131 6.7502 7.0195 127.5042 +5.86e+06 F167.CZ,HZ; F167.HE1
20735 131 6.7575 0.5912 127.4867 +1.27e+06 F167.CZ,HZ; I57.HG2#
20416 131 6.7531 0.9376 127.4798 +3.43e+06 F167.CZ,HZ; V187.HG2#
20419 131 6.7523 0.2636 127.4330 +1.55e+06 F167.CZ,HZ; V151.HG2#
20315 134 7.1365 5.0409 127.1353 +2.16e+06 W181.CD1,HD1; W181.HA
20316 134 7.1430 3.6148 127.1353 +2.16e+06 W181.CD1,HD1; G180.HA1
20317 135 7.1430 3.9535 127.0697 +2.63e+06 W181.CD1,HD1; G180.HA2
20320 135 7.1475 2.9947 127.0182 +5.62e+06 W181.CD1,HD1; W181.HB1
20321 135 7.1475 3.0833 127.0182 +3.52e+06 W181.CD1,HD1; W181.HB2
21288 173 7.0469 3.0132 122.5670 +3.67e+06 H121.CD2,HD2; H121.HB2
21289 176 7.0549 4.8116 122.2155 +1.23e+06 H121.CD2,HD2; H121.HA
20470 177 7.0490 2.6166 122.0984 +3.47e+06 H121.CD2,HD2; N119.HB1
20372 186 6.5956 2.7894 121.0442 +2.31e+06 Y188.CE1,HE1; H186.HB2
20303 192 7.6741 7.6754 120.3778 +3.45e+07 W105.CE3,HE3; W105.HE3
20306 192 7.6777 3.3312 120.3636 +2.52e+06 W105.CE3,HE3; W105.HB1
20307 192 7.6801 3.4170 120.3413 +2.02e+06 W105.CE3,HE3; W105.HB2
20310 192 7.6746 4.0075 120.2996 +3.38e+06 W105.CE3,HE3; W105.HA
20312 193 7.6738 1.4221 120.2242 +2.49e+06 W105.CE3,HE3; A487.HB#
20706 193 7.3343 7.3341 120.2242 +3.30e+07 W181.CE3,HE3; W181.HE3
20232 215 6.7070 6.7039 117.6261 +5.59e+07 Y92.CE1,HE1; Y92.HE1
20236 216 6.7019 2.8379 117.5300 +1.31e+06 Y92.CE1,HE1; Y92.HB2
;
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 . . 12 ppm . . . 4.734 . . 30800 1
2 . . C 13 C-aromatic . . 30 ppm . . . 127.721 . . 30800 1
3 . . H 1 H . . 12 ppm . . . 4.734 . . 30800 1
stop_
save_