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 30800
_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 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 21
_Spectral_peak_list.Experiment_name '3D_(F1)_13C,15N-filtered_(F2)_13C-edited NOESY-HSQC'
_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 2048 6602.11 600.02 6141.565 PPM 0.00
DATA Y_AXIS 512 6622.52 600.02 6151.768 PPM 0.00
DATA Z_AXIS 128 5291.00 150.88 9093.251 PPM 0.00
#
FORMAT %4d %4d %9.4f %9.4f %9.4f %+8.2e %10s
VARS PkID Sl.Z X Y Z Intensity Assign
18255 1 0.1524 7.2576 60.2677 +1.11e+06 L99.CD1,HD1#; F489.HD1
21325 1 0.1563 1.4293 60.2677 +1.06e+06 L99.CD1,HD1#; A487.HB#
20953 2 7.0545 0.8009 59.9937 +5.70e+05 F167.CD2,HD2; L493.HD2#
21095 5 0.4727 7.2540 59.1718 +2.44e+06 L168.CD1,HD1#; F489.HD1
21221 5 0.9735 1.3888 59.1718 +2.17e+06 V187.CG1,HG1#; L491.HG
21090 5 0.4706 1.3963 59.1517 +8.45e+05 L168.CD1,HD1#; F489.HB1
21231 6 0.9699 1.1087 58.9950 +1.55e+07 V187.CG1,HG1#; L491.HD2#
21230 6 0.9731 1.7852 58.8979 +1.24e+06 V187.CG1,HG1#; L491.HB2
21304 6 0.9663 1.9113 58.8979 +2.13e+06 V187.CG1,HG1#; L491.HB1
21322 8 0.6434 7.2217 58.3500 +6.34e+06 L148.CD1,HD1#; F489.HE1
18278 9 0.6510 7.2485 58.0760 +9.18e+06 L148.CD2,HD2#; F489.HD2
20968 9 0.6449 1.4079 58.0760 +4.51e+06 L148.CD1,HD1#; F489.HB1
21224 10 0.9728 1.8933 57.8020 +9.82e+05 V169.CG2,HG2#; P492.HB2
18650 10 0.9712 1.1157 57.7897 +1.16e+07 V169.CG1,HG1#; L491.HD2#
18648 10 0.9701 1.8834 57.7714 +9.87e+05 V169.CG2,HG2#; L491.HB1
16363 10 0.9727 1.9176 57.7702 +1.08e+07 V169.CG1,HG1#; L491.HG
18675 14 0.8657 1.4021 56.6810 +1.43e+06 T174.CG2,HG2#; A487.HB#
18641 15 0.8406 1.1349 56.4345 +1.02e+07 V169.CG1,HG1#; L491.HD2#
19024 15 0.8467 1.9046 56.4322 +6.25e+05 V169.CG1,HG1#; L491.HB1
19025 15 0.8528 1.7989 56.4322 +7.17e+05 V169.CG1,HG1#; L491.HB2
21356 15 -0.4535 7.2561 56.4322 +1.33e+06 L99.CD2,HD2#; F489.HE1
21357 15 -0.4473 7.2904 56.4322 +1.41e+06 L99.CD2,HD2#; F489.HD1
21327 15 0.8244 4.4834 56.4174 +8.28e+05 V169.CG1,HG1#; L491.HA
18347 15 -0.4460 1.4119 56.3895 +1.74e+06 L99.CD2,HD2#; A487.HB#
21318 15 -0.4429 7.2775 56.3326 +1.59e+06 L99.CD2,HD2#; F489.HZ
19903 18 0.9451 3.1730 55.6103 +1.11e+06 V187.CG2,HG2#; P492.HD1
21237 18 0.9286 1.8178 55.6103 +6.78e+05 V187.CG2,HG2#; L491.HB2
21242 18 0.9510 1.3598 55.6103 +6.45e+05 V187.CG2,HG2#; L491.HG
21243 18 0.9332 1.1069 55.6103 +3.42e+06 V187.CG2,HG2#; L491.HD2#
21310 18 0.9238 0.8829 55.6103 +4.30e+06 V187.CG2,HG2#; L491.HD1#
21306 18 0.9227 4.6554 55.5653 +1.72e+06 V187.CG2,HG2#; P189.HA
21331 21 1.2421 4.6825 54.7884 +6.52e+06 A170.CB,HB#; F489.HA
21334 21 1.2402 7.2440 54.7884 +5.71e+06 A170.CB,HB#; F489.HD1
21335 21 1.2361 7.2801 54.7884 +5.18e+06 A170.CB,HB#; F489.HE1
21257 21 1.2401 3.0534 54.7556 +1.41e+06 A170.CB,HB#; G488.HA1
21328 21 1.2442 4.7119 54.7548 +7.26e+06 A170.CB,HB#; G488.HA2
21332 21 1.2410 1.4148 54.7463 +6.00e+06 A170.CB,HB#; F489.HB1
21349 24 1.4096 1.7731 53.9753 +7.70e+06 A71.CB,HB#; L491.HB2
18628 24 1.4050 3.9198 53.9665 +1.36e+07 A71.CB,HB#; L493.HA
21199 24 1.4084 1.8444 53.9665 +4.39e+06 A71.CB,HB#; L493.HB2
21299 24 1.4072 1.3569 53.9665 +6.09e+06 A71.CB,HB#; P492.HB1
21300 24 1.3990 1.4977 53.9665 +3.35e+06 A71.CB,HB#; P492.HG2
21248 24 1.4091 4.6172 53.9098 +1.88e+06 A71.CB,HB#; P492.HA
21246 25 1.4315 7.2596 53.6926 +7.35e+06 A108.CB,HB#; F489.HZ
21323 26 1.4312 7.2183 53.4186 +5.53e+06 A108.CB,HB#; F489.HE1
21314 27 0.7268 7.2337 53.1446 +3.63e+06 I111.CG2,HG2#; F489.HE1
18249 27 0.7363 7.2738 53.1313 +5.27e+06 I111.CG2,HG2#; F489.HD2
21344 38 7.6849 1.4120 50.2125 +2.40e+06 W105.CE3,HE3; A487.HB#
18262 38 7.6969 4.2566 50.1331 +1.34e+06 W105.CE3,HE3; A487.HA
18109 42 0.4940 3.7593 49.0803 +3.74e+06 I79.CD1,HD1#; T494.HB
18107 42 0.4972 0.8571 49.0682 +1.47e+07 I79.CD1,HD1#; T494.HG2#
18110 42 0.5027 4.0119 49.0352 +1.17e+06 I79.CD1,HD1#; T494.HA
21319 47 0.7347 7.2892 47.5820 +1.98e+06 I111.CD1,HD1#; F489.HE1
21089 58 0.9985 7.2475 44.6517 +1.11e+06 L168.CB,HB1; F489.HD1
21086 58 1.5479 7.2794 44.5746 +1.57e+06 L168.CB,HB2; F489.HD1
21250 74 2.6783 4.0232 40.2683 +5.56e+06 Y188.CB,HB1; T494.HA
21251 74 3.1424 4.0301 40.2683 +3.00e+06 Y188.CB,HB2; T494.HA
21254 74 2.6886 3.7846 40.2683 +1.01e+06 Y188.CB,HB1; T494.HB
21256 74 2.6928 0.8672 40.2563 +4.00e+06 Y188.CB,HB1; T494.HG2#
21255 74 3.1350 0.8562 40.2535 +3.05e+06 Y188.CB,HB2; T494.HG2#
21321 82 2.0064 7.2526 38.0766 +4.33e+06 I111.CB,HB; F489.HD1
21320 82 2.0057 7.2869 38.0250 +5.30e+06 I111.CB,HB; F489.HE1
21330 90 1.9495 0.9106 35.8849 +1.05e+06 V169.CB,HB; L491.HD1#
21196 93 2.1000 0.8598 35.0333 +1.32e+06 Q69.CG,HG1; T494.HG2#
21197 94 2.3914 0.8473 34.7890 +1.14e+06 Q69.CG,HG2; T494.HG2#
21347 102 1.7969 1.5819 32.5973 +1.42e+06 P189.CB,HB1; L493.HB1
21348 102 2.3354 1.6007 32.5973 +1.31e+06 P189.CB,HB2; L493.HB1
21341 102 1.7953 1.5185 32.5919 +2.03e+06 P66.CB,HB1; L493.HG
21295 102 1.7970 0.9415 32.5380 +4.70e+06 P189.CB,HB1; L493.HD2#
21296 102 2.3345 0.9355 32.4773 +5.75e+06 P189.CB,HB2; L493.HD2#
21342 102 2.3355 1.5283 32.4739 +2.67e+06 P66.CB,HB2; L493.HG
18087 114 1.6436 3.7811 29.3098 +1.04e+06 Q69.CB,HB1; T494.HB
20843 114 1.6042 0.8500 29.2252 +4.27e+06 Q69.CB,HB1; T494.HG2#
4962 114 1.9472 3.7689 29.2182 +9.39e+05 Q69.CB,HB2; T494.HB
4959 114 1.9684 0.8519 29.1922 +2.47e+06 Q69.CB,HB2; T494.HG2#
18271 117 1.4036 7.2499 28.5142 +8.62e+05 I111.CG1,HG11; F489.HD2
18273 117 1.4551 7.2716 28.4879 +9.13e+05 I111.CG1,HG12; F489.HD2
21315 117 1.4033 7.2372 28.4879 +8.17e+05 I111.CG1,HG11; F489.HE1
21215 118 2.1212 1.5265 28.2455 +1.90e+06 P66.CG,HG1; L493.HG
21293 118 2.1266 0.9404 28.2374 +6.15e+06 P66.CG,HG1; L493.HD1#
21294 118 1.7903 0.9382 28.2181 +4.38e+06 P66.CG,HG2; L493.HD1#
20836 118 1.7915 1.5310 28.2139 +1.17e+06 P66.CG,HG2; L493.HG
21279 119 6.9053 0.8571 27.9399 +1.19e+06 Y188.CD1,HD1; T494.HG2#
21209 126 0.1520 3.7751 26.0222 +2.38e+06 L76.CD1,HD1#; T494.HB
18063 126 0.1456 0.8530 25.8936 +1.36e+07 L76.CD2,HD2#; T494.HG2#
21352 128 0.1524 7.2625 25.4743 +9.35e+05 L99.CD1,HD1#; F489.HE1
21353 128 0.1482 7.2368 25.4743 +9.97e+05 L99.CD1,HD1#; F489.HD1
21355 128 0.1482 7.2505 25.4743 +9.34e+05 L99.CD1,HD1#; F489.HZ
;
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-aliphatic . . 12 ppm . . . 4.734 . . 30800 3
2 . . C 13 C-aliphatic . folded 35 ppm . . . 42.734 . . 30800 3
3 . . H 1 H-aliphatic . . 12 ppm . . . 4.734 . . 30800 3
stop_
save_