######################### # Spectral peak lists # ######################### 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 53993 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name spectral_peak_list_clean _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 2 _Spectral_peak_list.Experiment_name '3D HNCO' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 Volume Data Height I297C-K298N-H 176.507 126.665 8.571 1.58e+12 ga 82316623872 K298C-H299N-H 176.680 123.161 8.564 2.58e+12 ga 133543821312 H299C-V300N-H 175.660 124.557 8.280 1.60e+13 ga 545821917184 P301C-G302N-H 178.546 110.675 8.779 1.99e+13 ga 289858912256 G302C-G303N-H 175.785 108.730 8.445 1.32e+13 ga 854811475968 G303C-G304N-H 175.838 108.838 8.481 4.38e+13 ga 1173501771776 G304C-S305N-H 174.969 115.653 8.362 2.43e+13 ga 921964707840 S305C-V306N-H 175.370 122.099 8.323 2.71e+13 ga 1041634689024 V306C-Q307N-H 176.806 125.152 8.587 1.50e+13 ga 517745672192 Q307C-I308N-H 176.456 124.211 8.375 2.34e+12 ga 11621898240 I308C-V309N-H 175.864 125.128 8.302 1.23e+13 ga 577008173056 V309C-Y310N-H 176.309 126.617 8.616 8.93e+12 ga 247883366400 Y310C-K311N-H 176.594 126.259 8.359 3.47e+12 ga 137219997696 P312C-V313N-H 177.662 120.845 8.293 1.03e+12 ga 25845946368 V313C-D314N-H 176.471 124.618 8.532 6.81e+12 ga 244088487936 D314C-L315N-H 177.558 125.737 8.711 1.33e+13 ga 350130733056 L315C-S316N-H 178.959 116.181 8.524 1.42e+12 ga 49278504960 S316C-K317N-H 175.864 121.970 8.040 3.54e+12 ga 108373295104 K317C-V318N-H 177.526 121.011 8.006 4.35e+12 ga 112796557312 V318C-T319N-H 177.442 117.924 8.378 1.50e+12 ga 33656907776 T319C-S320N-H 176.754 118.569 8.382 3.05e+13 ga 1428025769984 S320C-K321N-H 175.521 123.449 8.578 1.40e+12 ga 29013946368 K321C-C322N-H 176.925 120.040 8.453 1.37e+13 ga 512814710784 C322C-G323N-H 176.190 110.982 8.603 2.92e+12 ga 56736292864 G323C-S324N-H 177.429 116.017 8.381 2.24e+13 ga 915110297600 S324C-L325N-H 177.000 123.916 8.516 2.52e+13 ga 1206362963968 L325C-G326N-H 178.829 108.778 8.431 1.50e+12 ga 46155603968 G326C-N327N-H 177.307 118.733 8.371 5.57e+12 ga 250701135872 N327C-I328N-H 176.242 120.617 8.129 1.45e+13 ga 512621019136 I328C-H329N-H 176.727 123.080 8.417 8.50e+11 ga 43049205760 H329C-H330N-H 177.707 120.944 8.337 1.02e+13 ga 362080698368 H330C-K331N-H 176.414 124.684 8.442 1.66e+13 ga 671504924672 P332C-G333N-H 178.548 110.660 8.780 1.97e+13 ga 355435741184 G333C-G334N-H 175.703 108.850 8.484 1.08e+14 ga 575978536960 G334C-G335N-H 175.683 108.821 8.485 1.05e+14 ga 975074230272 G335C-Q336N-H 174.859 119.896 8.389 2.99e+13 ga 1387910135808 Q336C-V337N-H 176.842 122.129 8.367 2.67e+13 ga 1427695206400 V337C-E338N-H 176.835 125.861 8.649 1.55e+13 ga 711623770112 E338C-V339N-H 177.356 123.520 8.439 7.62e+12 ga 326693355520 V339C-K340N-H 176.987 126.679 8.655 3.63e+12 ga 179627327488 K340C-S341N-H 177.321 117.929 8.536 5.37e+12 ga 244076642304 S341C-E342N-H 175.404 123.589 8.664 2.08e+13 ga 976223469568 E342C-K343N-H 177.169 122.498 8.462 7.19e+12 ga 334179205120 K343C-L344N-H 177.339 123.739 8.378 1.54e+13 ga 192572063744 L344C-D345N-H 177.703 121.332 8.442 3.75e+12 ga 156928098304 D345C-F346N-H 176.946 121.352 8.330 2.85e+13 ga 1172520828928 F346C-K347N-H 176.162 122.043 8.329 6.66e+11 ga 13369939968 K347C-D348N-H 177.159 120.152 8.252 7.57e+12 ga 311190716416 D348C-R349N-H 176.996 120.972 8.130 1.09e+13 ga 460661555200 R349C-V350N-H 175.805 121.617 8.238 1.97e+12 ga 65053532160 V350C-Q351N-H 177.297 124.657 8.639 1.20e+13 ga 524480413696 Q351C-S352N-H 176.915 117.801 8.495 1.84e+13 ga 874228350976 S352C-K353N-H 175.349 123.559 8.521 6.66e+12 ga 261521489920 K353C-I354N-H 177.315 121.972 8.307 6.33e+12 ga 336086630400 I354C-G355N-H 177.783 113.722 8.672 4.63e+12 ga 206409465856 G355C-S356N-H 175.005 115.574 8.277 2.41e+13 ga 1232244703232 S356C-L357N-H 175.838 124.051 8.550 2.43e+13 ga 1295305146368 L357C-D358N-H 178.143 120.208 8.291 5.53e+12 ga 284385673216 D358C-N359N-H 174.585 118.639 8.355 1.02e+13 ga 346060095488 N359C-I360N-H 175.973 120.897 8.170 2.83e+13 ga 1422727053312 I360C-T361N-H 177.353 118.165 8.368 6.03e+12 ga 166330892288 T361C-H362N-H 174.903 123.401 8.469 8.17e+12 ga 334748811264 H362C-V363N-H 174.546 124.211 8.267 3.20e+13 ga 2053633212416 P364C-G365N-H 178.551 110.324 8.754 7.48e+12 ga 267369152512 G365C-G366N-H 175.552 108.900 8.516 1.47e+12 ga 67578200064 G366C-G367N-H 175.374 108.781 8.488 1.95e+12 ga 50757378048 G367C-N368N-H 174.790 118.509 8.466 1.76e+13 ga 826880491520 N368C-K369N-H 176.145 121.993 8.421 7.53e+12 ga 350847696896 K369C-K370N-H 177.328 123.497 8.480 2.73e+12 ga 120778973184 K370C-I371N-H 175.884 123.362 8.339 1.13e+12 ga 43251662848 I371C-E372N-H 177.141 126.159 8.688 5.03e+12 ga 251439464448 E372C-T373N-H 176.544 115.647 8.334 6.04e+11 ga 26675146752 T373C-H374N-H 175.355 121.975 8.473 5.61e+12 ga 182416310272 H374C-K375N-H 177.558 122.604 8.300 7.64e+12 ga 465228070912 K375C-L376N-H 177.630 123.395 8.428 2.32e+11 ga 8553280000 L376C-T377N-H 178.369 114.838 8.187 3.60e+12 ga 153875054592 T377C-F378N-H 174.998 122.894 8.413 2.09e+13 ga 962538242048 F378C-R379N-H 176.464 123.278 8.278 2.08e+12 ga 74895654912 R379C-E380N-H 176.842 122.219 8.489 6.71e+12 ga 376514052096 E380C-N381N-H 177.324 119.838 8.606 2.16e+13 ga 1053573513216 N381C-A382N-H 176.017 124.379 8.345 1.65e+13 ga 940040060928 A382C-K383N-H 178.735 120.409 8.310 7.47e+12 ga 432226041856 K383C-A384N-H 177.359 125.230 8.346 6.50e+12 ga 372278296576 A384C-K385N-H 178.726 121.104 8.468 7.87e+12 ga 409292275712 K385C-T386N-H 177.798 114.906 8.270 8.55e+12 ga 525403127808 T386C-D387N-H 175.032 122.581 8.422 3.44e+13 ga 1841348870144 D387C-H388N-H 177.664 119.330 8.591 1.02e+12 ga 13745436672 H388C-G389N-H 176.689 110.202 8.529 1.25e+13 ga 480069681152 G389C-A390N-H 174.772 124.804 8.268 3.88e+11 ga 7618759168 A390C-E391N-H 177.807 125.407 8.137 4.25e+13 ga 3168932986880 ; 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 C . 'not observed' 20.2349 ppm . . . . . . 53993 1 2 . . N 15 N . 'not observed' 20.7660 ppm . . . . . . 53993 1 3 . . H 1 H . 'not observed' 8.3678 ppm . . . . . . 53993 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 1 $software_1 . . 53993 1 2 $software_2 . . 53993 1 3 $software_3 . . 53993 1 4 $software_4 . . 53993 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 53993 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name spectral_peak_list_1to1 _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 4 _Spectral_peak_list.Experiment_name '3D HNCO' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 Volume Data Height I297C-K298N-H 175.645 126.846 8.582 6.96e+11 ga 38753165312 K298C-H299N-H 175.874 123.241 8.591 1.11e+12 ga 35212623872 H299C-V300N-H 174.753 124.638 8.302 4.50e+12 ga 108944539648 P301C-G302N-H 177.730 110.839 8.785 1.03e+13 ga 162874097664 G302C-G303N-H 174.973 108.907 8.452 1.25e+13 ga 417396686848 G303C-G304N-H 175.029 108.995 8.487 2.21e+13 ga 513882783744 G304C-S305N-H 174.158 115.835 8.370 1.25e+13 ga 531307528192 S305C-V306N-H 174.559 122.275 8.329 1.18e+13 ga 483290742784 V306C-Q307N-H 175.995 125.327 8.593 6.66e+12 ga 216138743808 Q307C-I308N-H 175.633 124.389 8.387 7.16e+11 ga 7424480256 I308C-V309N-H 174.975 125.251 8.323 5.78e+12 ga 175566815232 V309C-Y310N-H 175.502 126.809 8.622 4.11e+12 ga 107782569984 Y310C-K311N-H 175.785 126.434 8.364 1.48e+12 ga 55513038848 P312C-V313N-H 176.895 121.117 8.343 4.37e+12 ga 150342270976 V313C-D314N-H 175.662 124.793 8.538 3.77e+12 ga 105918627840 D314C-L315N-H 176.742 125.901 8.715 5.84e+12 ga 151347822592 L315C-S316N-H 178.145 116.359 8.531 7.94e+11 ga 20575309824 S316C-K317N-H 175.046 122.160 8.047 1.65e+12 ga 35830087680 K317C-V318N-H 176.711 121.191 8.013 1.89e+12 ga 33651824640 V318C-T319N-H 176.626 118.101 8.386 7.68e+12 ga 11562261504 T319C-S320N-H 175.949 118.759 8.390 1.21e+13 ga 583008780288 S320C-K321N-H 174.709 123.624 8.584 9.97e+11 ga 15426682880 K321C-C322N-H 176.114 120.043 8.492 4.91e+12 ga 88646369280 C322C-G323N-H 175.382 111.160 8.611 1.59e+12 ga 23797082112 G323C-S324N-H 176.580 116.220 8.387 6.13e+12 ga 156538306560 S324C-L325N-H 176.187 124.080 8.521 1.07e+13 ga 473044975616 L325C-G326N-H 178.021 108.943 8.439 5.78e+11 ga 19207213056 G326C-N327N-H 176.497 118.843 8.375 2.11e+12 ga 90879819776 N327C-I328N-H 175.420 120.801 8.133 5.27e+12 ga 189902913536 I328C-H329N-H 175.937 123.192 8.453 7.60e+11 ga 10470594560 H329C-H330N-H 176.895 121.117 8.343 4.37e+12 ga 150342270976 H330C-K331N-H 175.606 124.860 8.448 8.20e+12 ga 278574923776 P332C-G333N-H 177.731 110.839 8.785 1.01e+13 ga 162874097664 G333C-G334N-H 174.917 109.001 8.491 5.36e+13 ga 254192992256 G334C-G335N-H 174.917 109.001 8.491 5.36e+13 ga 254192992256 G335C-Q336N-H 174.052 120.075 8.396 1.43e+13 ga 663574413312 Q336C-V337N-H 176.031 122.298 8.373 1.23e+13 ga 548012818432 V337C-E338N-H 176.024 126.032 8.655 6.95e+12 ga 301036929024 E338C-V339N-H 176.542 123.780 8.458 1.40e+12 ga 28793753600 V339C-K340N-H 176.175 126.843 8.661 1.60e+12 ga 73279242240 K340C-S341N-H 176.510 118.099 8.541 2.37e+12 ga 108317057024 S341C-E342N-H 174.594 123.758 8.670 1.00e+13 ga 390452346880 E342C-K343N-H 176.356 122.665 8.466 3.42e+12 ga 141474496512 K343C-L344N-H 176.526 123.954 8.385 4.93e+12 ga 59561361408 L344C-D345N-H 176.893 121.501 8.449 1.43e+12 ga 55801864192 D345C-F346N-H 176.133 121.516 8.334 9.38e+12 ga 387418161152 F346C-K347N-H 175.369 122.248 8.334 3.65e+11 ga 6972590592 K347C-D348N-H 176.345 120.325 8.257 2.94e+12 ga 108839419904 D348C-R349N-H 176.179 121.150 8.136 3.85e+12 ga 162215428096 R349C-V350N-H 174.914 121.695 8.276 1.02e+12 ga 18079322112 V350C-Q351N-H 176.485 124.831 8.645 4.95e+12 ga 195254288384 Q351C-S352N-H 176.103 117.972 8.500 8.59e+12 ga 363290853376 S352C-K353N-H 174.538 123.736 8.527 2.84e+12 ga 103489978368 K353C-I354N-H 176.503 122.154 8.312 2.91e+12 ga 105520160768 I354C-G355N-H 176.971 113.896 8.678 1.93e+12 ga 74282401792 G355C-S356N-H 174.195 115.752 8.284 1.04e+13 ga 487706394624 S356C-L357N-H 175.027 124.233 8.557 1.02e+13 ga 493232390144 L357C-D358N-H 177.334 120.394 8.299 1.98e+12 ga 99209027584 D358C-N359N-H 173.778 118.815 8.362 4.83e+12 ga 147393413120 N359C-I360N-H 175.168 121.047 8.172 1.07e+13 ga 468268154880 I360C-T361N-H 176.543 118.349 8.375 3.37e+12 ga 66939351040 T361C-H362N-H 174.106 123.399 8.493 3.86e+12 ga 80690782208 H362C-V363N-H 173.732 124.416 8.292 1.19e+13 ga 545305198592 P364C-G365N-H 177.733 110.509 8.761 4.17e+12 ga 118490791936 G365C-G366N-H 174.737 109.072 8.522 1.55e+12 ga 39834193920 G366C-G367N-H 174.562 108.968 8.496 1.14e+12 ga 25459187712 G367C-N368N-H 173.975 118.689 8.473 9.10e+12 ga 399293317120 N368C-K369N-H 175.325 122.177 8.428 2.98e+12 ga 101569413120 K369C-K370N-H 176.508 123.686 8.487 1.39e+12 ga 29254670336 K370C-I371N-H 175.081 123.540 8.347 4.13e+11 ga 14324990976 I371C-E372N-H 176.310 126.377 8.691 1.48e+12 ga 50326298624 E372C-T373N-H 175.733 115.822 8.342 5.00e+11 ga 11425126400 T373C-H374N-H 174.510 122.039 8.508 2.51e+12 ga 29411028992 H374C-K375N-H 176.748 122.774 8.305 2.95e+12 ga 157362159616 K375C-L376N-H 176.771 123.540 8.432 1860651520 L376C-T377N-H 177.551 115.038 8.200 6.12e+11 ga 17076708352 T377C-F378N-H 174.186 123.077 8.423 3.11e+12 ga 128669728768 F378C-R379N-H 175.669 123.436 8.284 3.35e+11 ga 10536550400 R379C-E380N-H 176.043 122.387 8.491 1.16e+12 ga 46055149568 E380C-N381N-H 176.520 120.015 8.613 3.83e+12 ga 141062012928 N381C-A382N-H 175.213 124.548 8.351 3.40e+12 ga 133657305088 A382C-K383N-H 177.936 120.566 8.314 1.48e+12 ga 63163088896 K383C-A384N-H 176.554 125.366 8.347 1.04e+12 ga 45629353984 A384C-K385N-H 177.928 121.254 8.471 1.42e+12 ga 68392198144 K385C-T386N-H 176.995 115.036 8.270 1.75e+12 ga 69516263424 T386C-D387N-H 174.223 122.752 8.426 9.97e+12 ga 345167265792 D387C-H388N-H 176.881 119.502 8.595 4.82e+11 ga 5084881920 H388C-G389N-H 175.724 110.348 8.546 5.06e+12 ga 69933867008 G389C-A390N-H 173.961 124.994 8.282 1.61e+11 ga 2493363200 A390C-E391N-H 177.001 125.582 8.140 1.45e+13 ga 702092935168 ; 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 C . 'not observed' 20.2349 ppm . . . . . . 53993 2 2 . . N 15 N . 'not observed' 20.7660 ppm . . . . . . 53993 2 3 . . H 1 H . 'not observed' 8.3678 ppm . . . . . . 53993 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 1 $software_1 . . 53993 2 2 $software_2 . . 53993 2 3 $software_3 . . 53993 2 4 $software_4 . . 53993 2 stop_ save_ ######################### # Spectral peak lists # ######################### 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 53993 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name spectral_peak_list_2to1 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _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 6 _Spectral_peak_list.Experiment_name '3D HNCO' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 Volume Data Height I297C-K298N-H 175.681 126.834 8.578 4.50e+11 ga 24053626880 K298C-H299N-H 175.867 123.310 8.574 6.69e+11 ga 32940613632 H299C-V300N-H 174.825 124.719 8.291 2.66e+12 ga 95231213568 P301C-G302N-H 177.728 110.834 8.785 5.93e+12 ga 87580409856 G302C-G303N-H 174.973 108.907 8.451 3.58e+12 ga 238221754368 G303C-G304N-H 175.028 109.001 8.487 1.38e+13 ga 305272061952 G304C-S305N-H 174.156 115.830 8.369 7.32e+12 ga 303846424576 S305C-V306N-H 174.559 122.269 8.328 7.98e+12 ga 284578807808 V306C-Q307N-H 175.993 125.319 8.593 4.34e+12 ga 131964207104 Q307C-I308N-H 175.693 124.389 8.366 1.02e+11 ga 2441620480 I308C-V309N-H 175.032 125.281 8.311 3.48e+12 ga 134632759296 V309C-Y310N-H 175.498 126.794 8.621 2.66e+12 ga 61306609664 Y310C-K311N-H 175.783 126.424 8.363 1.02e+12 ga 38713184256 P312C-V313N-H 176.894 121.112 8.342 2.87e+12 ga 97526128640 V313C-D314N-H 175.659 124.788 8.537 2.33e+12 ga 65494999040 D314C-L315N-H 176.743 125.896 8.714 3.73e+12 ga 90946420736 L315C-S316N-H 178.145 116.355 8.528 4.71e+11 ga 13160400896 S316C-K317N-H 175.048 122.145 8.046 9.74e+11 ga 25358880768 K317C-V318N-H 176.712 121.171 8.011 1.15e+12 ga 24443598848 V318C-T319N-H 176.627 118.102 8.385 6.54e+12 ga 7435335168 T319C-S320N-H 175.944 118.745 8.390 8.19e+12 ga 360682160128 S320C-K321N-H 174.710 123.624 8.583 4.75e+11 ga 7646023680 K321C-C322N-H 176.113 120.187 8.467 2.33e+12 ga 60294381568 C322C-G323N-H 175.378 111.154 8.607 7.10e+11 ga 9644498944 G323C-S324N-H 176.604 116.190 8.385 2.05e+12 ga 44469436416 S324C-L325N-H 176.186 124.078 8.520 6.84e+12 ga 296094859264 L325C-G326N-H 178.014 108.958 8.439 3.39e+11 ga 9214694400 G326C-N327N-H 176.495 118.900 8.377 1.35e+12 ga 53795594240 N327C-I328N-H 175.429 120.790 8.134 3.47e+12 ga 104205205504 I328C-H329N-H 175.912 123.228 8.427 3.80e+11 ga 7639119872 H329C-H330N-H 176.894 121.112 8.342 2.87e+12 ga 97526128640 H330C-K331N-H 175.605 124.851 8.447 5.54e+12 ga 173282689024 P332C-G333N-H 177.730 110.835 8.785 6.04e+12 ga 87580409856 G333C-G334N-H 174.895 109.007 8.491 3.32e+13 ga 145277648896 G334C-G335N-H 174.895 109.007 8.491 3.32e+13 ga 145277648896 G335C-Q336N-H 174.048 120.072 8.395 8.97e+12 ga 402394120192 Q336C-V337N-H 176.030 122.295 8.372 8.15e+12 ga 349041131520 V337C-E338N-H 176.022 126.027 8.655 4.37e+12 ga 184120410112 E338C-V339N-H 176.548 123.695 8.447 4.54e+11 ga 9396815872 V339C-K340N-H 176.172 126.842 8.661 9.85e+11 ga 42391609344 K340C-S341N-H 176.508 118.100 8.542 1.50e+12 ga 62940962816 S341C-E342N-H 174.593 123.757 8.670 6.05e+12 ga 212283408384 E342C-K343N-H 176.356 122.665 8.465 2.00e+12 ga 81064460288 K343C-L344N-H 176.533 123.982 8.385 2.13e+12 ga 57957711872 L344C-D345N-H 176.892 121.503 8.448 8.92e+11 ga 31263047680 D345C-F346N-H 176.134 121.513 8.334 5.80e+12 ga 209322147840 F346C-K347N-H 175.351 122.210 8.337 2.50e+11 ga 3212357632 K347C-D348N-H 176.346 120.328 8.257 1.82e+12 ga 63826649088 D348C-R349N-H 176.183 121.146 8.137 2.33e+12 ga 94554996736 R349C-V350N-H 174.978 121.768 8.249 6.16e+11 ga 11597045760 V350C-Q351N-H 176.486 124.821 8.645 3.04e+12 ga 118386098176 Q351C-S352N-H 176.104 117.967 8.500 5.27e+12 ga 199788609536 S352C-K353N-H 174.536 123.733 8.527 1.55e+12 ga 56757874688 K353C-I354N-H 176.506 122.138 8.312 1.88e+12 ga 75269685248 I354C-G355N-H 176.970 113.895 8.679 1.22e+12 ga 47390212096 G355C-S356N-H 174.194 115.751 8.284 6.90e+12 ga 305627070464 S356C-L357N-H 175.025 124.230 8.557 7.13e+12 ga 331334057984 L357C-D358N-H 177.330 120.385 8.299 1.40e+12 ga 61329489920 D358C-N359N-H 173.774 118.813 8.361 2.84e+12 ga 76449890304 N359C-I360N-H 175.161 121.070 8.177 7.21e+12 ga 316836282368 I360C-T361N-H 176.538 118.323 8.372 1.63e+12 ga 40262180864 T361C-H362N-H 174.096 123.533 8.481 2.08e+12 ga 63538974720 H362C-V363N-H 173.737 124.398 8.279 6.86e+12 ga 297556574208 P364C-G365N-H 177.737 110.504 8.761 2.18e+12 ga 65847635968 G365C-G366N-H 174.737 109.075 8.522 8.26e+11 ga 20842571776 G366C-G367N-H 174.563 108.968 8.493 5.80e+11 ga 12417357824 G367C-N368N-H 173.971 118.688 8.473 4.81e+12 ga 172013174784 N368C-K369N-H 175.319 122.180 8.429 1.53e+12 ga 41415819264 K369C-K370N-H 176.461 123.779 8.510 2.36e+11 ga 3372760576 K370C-I371N-H 175.076 123.550 8.348 3.68e+11 ga 13193177088 I371C-E372N-H 176.317 126.334 8.692 7.83e+11 ga 15892070400 E372C-T373N-H 175.737 115.836 8.342 2.17e+11 ga 6590258688 T373C-H374N-H 174.518 122.124 8.485 7.70e+11 ga 8145459200 H374C-K375N-H 176.745 122.772 8.306 2.11e+12 ga 101651382272 K375C-L376N-H 177.036 123.518 8.440 916383872 L376C-T377N-H 177.551 115.023 8.192 5.04e+11 ga 5625385984 T377C-F378N-H 174.187 123.063 8.419 8.46e+12 ga 30713542656 F378C-R379N-H 175.649 123.414 8.280 1833255552 R379C-E380N-H 176.038 122.393 8.497 4.43e+11 ga 10137618432 E380C-N381N-H 176.513 120.004 8.611 1.24e+12 ga 33873932288 N381C-A382N-H 175.203 124.548 8.349 1.16e+12 ga 33988278272 A382C-K383N-H 177.926 120.570 8.315 5.74e+11 ga 17718235136 K383C-A384N-H 176.553 125.388 8.349 4.20e+11 ga 14435721216 A384C-K385N-H 177.915 121.270 8.471 6.82e+11 ga 19911393280 K385C-T386N-H 176.984 115.064 8.275 6.70e+11 ga 25036406784 T386C-D387N-H 174.215 122.755 8.427 4.28e+12 ga 134866419712 D387C-H388N-H 176.860 119.509 8.603 1.93e+11 ga 2451662336 H388C-G389N-H 175.839 110.362 8.538 2.36e+12 ga 53311045632 G389C-A390N-H 173.983 125.013 8.338 8.93e+10 ga 2528079104 A390C-E391N-H 176.996 125.571 8.138 9.88e+12 ga 345660522496 ; 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 C . 'not observed' 20.2349 ppm . . . . . . 53993 3 2 . . N 15 N . 'not observed' 20.7660 ppm . . . . . . 53993 3 3 . . H 1 H . 'not observed' 8.3678 ppm . . . . . . 53993 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 1 $software_1 . . 53993 3 2 $software_2 . . 53993 3 3 $software_3 . . 53993 3 4 $software_4 . . 53993 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 53993 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name spectral_peak_list_4to1 _Spectral_peak_list.Sample_ID 4 _Spectral_peak_list.Sample_label $sample_4 _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 8 _Spectral_peak_list.Experiment_name '3D HNCO' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 Volume Data Height I297C-K298N-H 175.701 126.833 8.575 2.62e+11 ga 11668002816 K298C-H299N-H 175.864 123.336 8.566 3.54e+11 ga 15478767616 H299C-V300N-H 174.858 124.763 8.287 1.25e+12 ga 42557300736 P301C-G302N-H 177.727 110.833 8.785 3.06e+12 ga 39571914752 G302C-G303N-H 174.972 108.907 8.450 1.50e+12 ga 101787582464 G303C-G304N-H 175.028 109.000 8.488 6.97e+12 ga 145859870720 G304C-S305N-H 174.154 115.827 8.369 3.84e+12 ga 145515118592 S305C-V306N-H 174.558 122.266 8.328 4.42e+12 ga 147867762688 V306C-Q307N-H 175.991 125.316 8.592 2.33e+12 ga 63361818624 Q307C-I308N-H 175.617 124.430 8.390 2.12e+11 ga 2942568192 I308C-V309N-H 175.059 125.295 8.305 1.83e+12 ga 72816590848 V309C-Y310N-H 175.495 126.788 8.621 1.43e+12 ga 28444315648 Y310C-K311N-H 175.783 126.418 8.364 4.90e+11 ga 18536833024 P312C-V313N-H 176.894 121.111 8.343 1.51e+12 ga 46540099584 V313C-D314N-H 175.657 124.785 8.536 1.17e+12 ga 28631347200 D314C-L315N-H 176.742 125.892 8.713 1.82e+12 ga 36927070208 L315C-S316N-H 178.143 116.348 8.530 4.00e+11 ga 7239755776 S316C-K317N-H 175.047 122.143 8.045 7.67e+11 ga 10236860416 K317C-V318N-H 176.709 121.165 8.010 6.33e+11 ga 11074848768 V318C-T319N-H 176.663 118.099 8.383 2.05e+11 ga 2929665536 T319C-S320N-H 175.939 118.737 8.390 4.27e+12 ga 165316231168 S320C-K321N-H 174.714 123.596 8.583 1.19e+11 ga 3293330944 K321C-C322N-H 176.107 120.287 8.454 9.29e+11 ga 16315581440 C322C-G323N-H 175.360 111.145 8.603 2.46e+11 ga 4221370112 G323C-S324N-H 176.629 116.202 8.389 2.00e+11 ga 2742067456 S324C-L325N-H 176.183 124.075 8.520 3.20e+12 ga 124186181632 L325C-G326N-H 178.010 109.037 8.438 2.16e+12 ga 690053568 G326C-N327N-H 176.497 118.935 8.381 6.22e+11 ga 24436801536 N327C-I328N-H 175.432 120.784 8.135 1.60e+12 ga 36207632384 I328C-H329N-H 175.901 123.259 8.427 1.81e+11 ga 2380609792 H329C-H330N-H 176.894 121.111 8.343 1.51e+12 ga 46540099584 H330C-K331N-H 175.602 124.849 8.447 2.84e+12 ga 81323065344 P332C-G333N-H 177.727 110.833 8.785 3.06e+12 ga 39571914752 G333C-G334N-H 174.879 109.006 8.488 1.87e+13 ga 73128124416 G334C-G335N-H 174.879 109.006 8.488 1.87e+13 ga 73128124416 G335C-Q336N-H 174.045 120.069 8.395 4.51e+12 ga 187455897600 Q336C-V337N-H 176.029 122.294 8.372 4.01e+12 ga 159955091456 V337C-E338N-H 176.020 126.025 8.654 2.19e+12 ga 83654131712 E338C-V339N-H 176.537 123.690 8.429 1733901056 V339C-K340N-H 176.173 126.842 8.660 5.49e+11 ga 17076390912 K340C-S341N-H 176.506 118.099 8.541 6.28e+11 ga 23167862784 S341C-E342N-H 174.591 123.755 8.670 2.67e+12 ga 83160301568 E342C-K343N-H 176.357 122.662 8.464 9.15e+11 ga 32252874752 K343C-L344N-H 176.533 123.987 8.385 8.08e+11 ga 19029487616 L344C-D345N-H 176.887 121.497 8.448 4.59e+11 ga 14479456256 D345C-F346N-H 176.133 121.508 8.333 2.40e+12 ga 64989679616 F346C-K347N-H 175.409 122.249 8.333 1.12e+11 ga 2554606336 K347C-D348N-H 176.345 120.328 8.256 8.38e+11 ga 24032315392 D348C-R349N-H 176.185 121.149 8.136 1.14e+12 ga 37807308800 R349C-V350N-H 175.011 121.810 8.242 4.33e+11 ga 4166380544 V350C-Q351N-H 176.486 124.815 8.644 1.30e+12 ga 47076499456 Q351C-S352N-H 176.103 117.965 8.501 2.31e+12 ga 79958720512 S352C-K353N-H 174.535 123.732 8.527 7.57e+11 ga 22838304768 K353C-I354N-H 176.504 122.135 8.311 9.99e+11 ga 28778749952 I354C-G355N-H 176.967 113.900 8.680 5.67e+11 ga 21755863040 G355C-S356N-H 174.193 115.753 8.285 3.47e+12 ga 140941066240 S356C-L357N-H 175.025 124.230 8.558 3.66e+12 ga 158167859200 L357C-D358N-H 177.328 120.380 8.299 6.96e+11 ga 26956460032 D358C-N359N-H 173.772 118.810 8.359 1.11e+12 ga 26588540928 N359C-I360N-H 175.156 121.088 8.180 3.88e+12 ga 151612653568 I360C-T361N-H 176.535 118.320 8.371 7.80e+11 ga 16869563392 T361C-H362N-H 174.093 123.610 8.476 1.01e+12 ga 31232694272 H362C-V363N-H 173.743 124.389 8.273 3.07e+12 ga 125902585856 P364C-G365N-H 177.738 110.500 8.760 9.51e+11 ga 24019890176 G365C-G366N-H 174.736 109.072 8.522 3.67e+11 ga 8859066368 G366C-G367N-H 174.557 108.967 8.492 2.35e+11 ga 4678822912 G367C-N368N-H 173.961 118.688 8.475 2.23e+12 ga 63594491904 N368C-K369N-H 175.295 122.215 8.434 8.24e+11 ga 9905050624 K369C-K370N-H 176.391 123.587 8.473 7.37e+10 ga 2142360576 K370C-I371N-H 175.071 123.553 8.352 2.86e+11 ga 5947571712 I371C-E372N-H 176.327 126.315 8.691 1653358336 E372C-T373N-H 175.733 115.828 8.341 1.63e+11 ga 2533367296 T373C-H374N-H 174.531 122.197 8.489 -1698916352 H374C-K375N-H 176.743 122.777 8.307 1.09e+12 ga 44565553152 K375C-L376N-H 176.961 123.857 8.426 -548071040 L376C-T377N-H 177.371 115.009 8.221 1.38e+11 ga 2635921664 T377C-F378N-H 174.228 123.002 8.422 1.12e+11 ga 2413981184 F378C-R379N-H 175.685 123.385 8.295 3.30e+10 ga 2040425472 R379C-E380N-H 176.038 122.425 8.493 7.59e+10 ga 2486129664 E380C-N381N-H 176.467 120.089 8.611 1.97e+11 ga 2969038336 N381C-A382N-H 175.208 124.563 8.355 5.04e+10 ga 2338332672 A382C-K383N-H 177.935 120.533 8.322 5.88e+10 ga 2094643328 K383C-A384N-H 176.889 125.386 8.386 6.51e+10 ga 3012897792 A384C-K385N-H 177.902 121.325 8.453 5.51e+10 ga 2791700224 K385C-T386N-H 176.984 115.087 8.281 1843704064 T386C-D387N-H 174.200 122.766 8.437 1.48e+12 ga 15382565888 D387C-H388N-H 176.884 119.538 8.601 1.49e+11 ga 2999855616 H388C-G389N-H 175.885 110.329 8.533 1.36e+12 ga 10630203392 G389C-A390N-H 173.962 124.983 8.283 1289219840 A390C-E391N-H 176.992 125.545 8.129 5.18e+12 ga 158138761216 ; 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 C . 'not observed' 20.2349 ppm . . . . . . 53993 4 2 . . N 15 N . 'not observed' 20.7660 ppm . . . . . . 53993 4 3 . . H 1 H . 'not observed' 8.3678 ppm . . . . . . 53993 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 1 $software_1 . . 53993 4 2 $software_2 . . 53993 4 3 $software_3 . . 53993 4 4 $software_4 . . 53993 4 stop_ save_