######################### # 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 53834 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'MATCAP NMR experiments' _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _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 ; User w1 w2 Data Height S/N M1 122.854 8.498 4757823 296 V2 123.175 8.374 6488527 403 L3 126.740 8.470 4211765 262 D4 121.997 8.426 4456239 277 S5 117.054 8.424 3480129 216 G6 110.969 8.546 3710319 230 A7 123.551 8.058 4913226 305 Q8 119.306 8.362 3997906 248 A9 124.996 8.266 3695958 230 Y10 119.160 8.124 3693143 229 D11 121.734 8.301 3547814 220 Q12 120.096 8.122 3419346 212 A13 126.914 8.360 3083988 192 S16 117.804 8.465 2595816 161 T19 114.210 8.301 2205881 137 S20 119.546 8.335 2284376 142 S23 115.300 8.381 2220699 138 L24 124.147 8.268 2375822 148 R25 120.919 8.187 2393973 149 H26 119.899 8.273 1341865 83 R27 122.251 8.264 2041750 127 L28 123.601 8.365 3152542 196 K29 123.447 8.463 2732348 170 S31 114.606 8.368 2265474 141 D32 122.760 8.351 2422611 150 R33 120.334 8.189 2735374 170 D34 120.973 8.332 2670201 166 G35 109.013 8.073 3063567 190 L38 122.170 8.214 2057239 128 Y39 120.369 8.056 1969475 122 W41 118.531 7.613 1777399 110 S42 117.581 7.865 1911954 119 Q43 122.068 8.299 1855648 115 S44 116.547 8.302 2601074 162 L45 123.972 8.171 2913560 181 A46 124.592 8.183 3023875 188 L47 122.919 8.149 2820510 175 L49 122.441 8.295 5522393 343 A50 124.569 8.306 2960887 184 L51 121.135 8.119 2639073 164 A52 125.190 8.241 2742770 170 V53 121.474 8.154 5193634 323 A56 123.429 8.379 3619935 225 L57 121.064 8.245 2502024 155 Q58 122.441 8.295 5522393 343 Q60 121.838 8.575 2631581 163 E62 120.952 8.653 4438552 276 Q63 121.367 8.446 4008918 249 Q64 122.854 8.498 4757823 296 F66 120.286 8.364 2641816 164 S67 116.558 8.138 2499994 155 Q68 122.045 8.362 2463198 153 M69 120.526 8.226 3168708 197 L70 122.388 8.155 3188787 198 L71 121.918 8.121 3039047 189 G72 108.915 8.357 2760458 171 H73 119.351 8.243 1233070 77 R74 121.938 8.393 2000019 124 G75 109.566 8.452 2430580 151 H76 119.044 8.269 1369783 85 M77 121.584 8.356 2067812 128 R78 122.854 8.498 4757823 296 R79 122.854 8.498 4757823 296 S80 117.324 8.480 2239409 139 E81 123.069 8.588 2898835 180 S82 116.566 8.427 2570539 160 T83 115.706 8.144 2587939 161 Y84 122.315 8.163 3428930 213 S85 117.933 8.196 2801459 174 V86 121.830 8.231 3584153 223 N87 121.380 8.469 3580695 222 S88 116.553 8.335 1911940 119 T89 115.038 8.234 2502524 155 G90 110.863 8.397 2579690 160 R91 120.637 8.210 3335243 207 R92 122.202 8.474 2822510 175 G93 110.096 8.455 2554509 159 R94 120.633 8.367 2576338 160 G95 110.033 8.557 2986770 186 T96 113.885 8.173 2953796 183 L97 124.545 8.382 3290335 204 G98 109.783 8.457 3144869 195 R99 121.474 8.154 5193634 323 G103 109.066 8.492 2588179 161 R104 120.513 8.316 2966453 184 G105 110.014 8.545 3048080 189 R106 120.179 8.260 3015957 187 N107 120.952 8.653 4438552 276 G109 109.151 8.539 2617743 163 G110 108.729 8.300 3009138 187 G111 108.978 8.387 3261398 203 T112 114.259 8.167 3437637 214 L113 125.257 8.368 3301998 205 R114 123.728 8.425 3674502 228 A116 124.916 8.513 3323606 206 A117 123.175 8.374 6488527 403 S118 115.169 8.277 2934332 182 L119 125.374 8.276 3274966 203 H121 119.561 8.492 2107442 131 I122 123.551 8.058 4913226 305 A123 128.620 8.455 3147346 195 K124 121.356 8.420 3520911 219 T125 115.098 8.206 2922985 182 Q126 122.757 8.441 4102408 255 R127 122.757 8.441 4102408 255 D128 121.582 8.433 3684779 229 A129 124.762 8.347 3763941 234 G130 107.369 8.452 3557928 221 H131 119.069 8.181 2497219 155 I132 123.341 8.167 3359748 209 A133 128.626 8.507 4009378 249 S134 115.679 8.322 2982658 185 K135 123.445 8.395 4529247 281 S136 119.670 8.435 3255823 202 ; 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 HN . 'not observed' 3.5 ppm . . . . . . 53834 1 2 . . N 15 15N . 'not observed' 24 ppm . . . . . . 53834 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 . . 53834 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 53834 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name 'MATCAP NMR experiments' _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _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 ; User w1 w2 Data Height S/N M1 122.907 8.513 3732780 230 V2 123.167 8.376 5794918 358 L3 126.733 8.475 3639761 225 D4 121.991 8.432 3759320 232 S5 117.051 8.428 2908614 180 G6 110.967 8.551 3200403 198 A7 123.539 8.062 4616267 285 Q8 119.296 8.366 3431976 212 A9 124.984 8.269 3281492 203 Y10 119.144 8.127 3124425 193 D11 121.727 8.302 2952166 182 Q12 120.091 8.126 3006147 186 A13 126.910 8.364 2731771 169 S16 117.804 8.469 2321068 143 T19 114.213 8.306 1919117 118 S20 119.544 8.340 2032416 125 S23 115.295 8.386 1962587 121 L24 124.143 8.274 1934620 119 R25 120.916 8.191 1987680 123 H26 119.891 8.275 1112990 69 R27 122.262 8.269 1724379 106 L28 123.601 8.365 2246753 139 K29 123.453 8.469 2205493 136 S31 114.618 8.374 1852376 114 D32 122.754 8.356 2051289 127 R33 120.336 8.193 2262659 140 D34 120.978 8.338 2115340 131 G35 109.005 8.078 2442015 151 L38 122.164 8.216 1388745 86 Y39 120.353 8.061 1153005 71 W41 118.460 7.605 847050 52 S42 117.570 7.869 1073601 66 Q43 122.068 8.306 1268647 78 S44 116.537 8.305 1948690 120 L45 123.961 8.176 1989711 123 A46 124.575 8.187 2135432 132 L47 122.903 8.153 2030303 125 L49 122.436 8.300 4217876 260 A50 124.546 8.312 2251369 139 L51 121.110 8.123 2044621 126 A52 125.172 8.244 2134357 132 V53 121.469 8.157 4245557 262 A56 123.429 8.379 2852559 176 L57 121.040 8.249 2002738 124 Q58 122.436 8.300 4217876 260 Q60 121.835 8.579 2148208 133 E62 120.940 8.658 3784431 234 Q63 121.367 8.446 3295155 203 Q64 122.907 8.513 3732780 230 F66 120.278 8.369 1774679 110 S67 116.538 8.144 1713824 106 Q68 122.043 8.363 1709650 106 M69 120.599 8.219 2952542 182 L70 122.299 8.169 2649503 164 L71 121.900 8.124 2000464 123 G72 108.915 8.357 1856418 115 H73 119.363 8.248 891220 55 R74 121.938 8.393 1443410 89 G75 109.563 8.457 1849441 114 H76 119.056 8.273 1066784 66 M77 121.575 8.357 1564064 97 R78 122.907 8.513 3732780 230 R79 122.907 8.513 3732780 230 S80 117.315 8.484 1664818 103 E81 123.067 8.591 2215977 137 S82 116.554 8.430 2052161 127 T83 115.712 8.150 2064988 127 Y84 122.299 8.169 2649503 164 S85 117.918 8.199 2141107 132 V86 121.818 8.236 2773139 171 N87 121.380 8.469 3083239 190 S88 116.553 8.335 1835890 113 T89 115.032 8.233 2135600 132 G90 110.859 8.401 2215327 137 R91 120.599 8.219 2952542 182 R92 122.187 8.479 2385330 147 G93 110.085 8.460 2115985 131 R94 120.625 8.372 2234085 138 G95 110.003 8.546 2761844 170 T96 113.874 8.177 2488278 154 L97 124.524 8.386 2795380 173 G98 109.771 8.461 2726068 168 R99 121.469 8.157 4245557 262 G103 109.063 8.497 2319396 143 R104 120.506 8.320 2628089 162 G105 110.003 8.546 2761844 170 R106 120.170 8.264 2757485 170 N107 120.940 8.658 3784431 234 G109 109.150 8.544 2418406 149 G110 108.729 8.305 2789936 172 G111 108.976 8.392 3002898 185 T112 114.253 8.171 3068643 189 L113 125.245 8.373 3043100 188 R114 123.712 8.428 3292458 203 A116 124.905 8.517 3074231 190 A117 123.167 8.376 5794918 358 S118 115.158 8.280 2676343 165 L119 125.361 8.279 2949107 182 H121 119.556 8.494 1943562 120 I122 123.539 8.062 4616267 285 A123 128.599 8.458 2873070 177 K124 121.356 8.420 2909399 180 T125 115.082 8.209 2703660 167 Q126 122.753 8.445 3978747 246 R127 122.753 8.445 3978747 246 D128 121.578 8.437 3492750 216 A129 124.753 8.349 3582416 221 G130 107.370 8.457 3309499 204 H131 119.091 8.184 2342793 145 I132 123.337 8.168 3062945 189 A133 128.611 8.510 3693530 228 S134 115.666 8.325 2773045 171 K135 123.445 8.395 4249040 262 S136 119.653 8.438 3148746 194 ; 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 HN . 'not observed' 3.5 ppm . . . . . . 53834 2 2 . . N 15 15N . 'not observed' 24 ppm . . . . . . 53834 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 . . 53834 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 53834 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name 'MATCAP NMR experiments' _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _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 ; User w1 w2 Data Height S/N M1 122.854 8.498 31372004 756 V2 123.170 8.375 43290464 1043 L3 126.728 8.470 25858596 623 D4 121.992 8.426 27542496 664 S5 117.057 8.423 21823136 526 G6 110.968 8.547 23045176 555 A7 123.541 8.059 31111172 750 Q8 119.294 8.361 25086210 604 A9 124.981 8.264 23965004 577 Y10 119.136 8.123 22909668 552 D11 121.734 8.301 22318008 538 Q12 120.095 8.123 21342458 514 A13 126.904 8.359 19015788 458 S16 117.805 8.464 16290649 393 T19 114.210 8.301 13334849 321 S20 119.543 8.335 14783233 356 S23 115.300 8.381 13934160 336 L24 124.147 8.269 14213271 342 R25 120.919 8.187 15658400 377 H26 119.897 8.272 9109402 220 R27 122.251 8.264 13661443 329 L28 123.601 8.365 20832456 502 K29 123.447 8.463 15946224 384 S31 114.606 8.368 13770425 332 D32 122.767 8.353 16495051 397 R33 120.339 8.190 17727206 427 D34 120.973 8.332 16432993 396 G35 109.003 8.073 18523948 446 L38 122.161 8.211 13563200 327 Y39 120.369 8.056 11111609 268 W41 118.502 7.605 8787247 212 S42 117.549 7.867 10230722 247 Q43 122.066 8.302 12952689 312 S44 116.547 8.302 16364628 394 L45 123.959 8.170 16501476 398 A46 124.579 8.183 16871352 407 L47 122.909 8.150 16215266 391 L49 122.434 8.295 32341594 779 A50 124.534 8.307 16948756 408 L51 121.135 8.119 14804600 357 A52 125.184 8.242 15549604 375 V53 121.474 8.153 30603248 737 A56 123.429 8.379 28705440 692 L57 121.064 8.245 14869986 358 Q58 122.441 8.295 31913384 769 Q60 121.834 8.574 15731467 379 E62 120.952 8.653 27066896 652 Q63 121.367 8.446 27884018 672 Q64 122.854 8.498 31372004 756 F66 120.282 8.363 15986552 385 S67 116.547 8.139 15069968 363 Q68 122.039 8.363 16839352 406 M69 120.586 8.218 24645704 594 L70 122.319 8.163 22503464 542 L71 121.911 8.120 18850600 454 G72 108.923 8.360 17633548 425 H73 119.343 8.245 8477091 204 R74 121.938 8.393 15296727 369 G75 109.570 8.452 16075526 387 H76 119.040 8.269 8887166 214 M77 121.584 8.356 14197628 342 R78 122.854 8.498 31372004 756 R79 122.854 8.498 31372004 756 S80 117.324 8.479 13734874 331 E81 123.075 8.588 17183444 414 S82 116.566 8.426 15744203 379 T83 115.712 8.145 16033971 386 Y84 122.319 8.163 22503464 542 S85 117.922 8.195 16934104 408 V86 121.823 8.232 22517206 543 N87 121.380 8.469 21105544 509 S88 116.553 8.335 13721244 331 T89 115.038 8.234 17159666 413 G90 110.865 8.396 16252646 392 R91 120.586 8.218 24645704 594 R92 122.199 8.474 17059808 411 G93 110.088 8.455 16733997 403 R94 120.633 8.367 16773186 404 G95 110.033 8.557 19624900 473 T96 113.882 8.172 18210348 439 L97 124.539 8.381 20713820 499 G98 109.780 8.456 20328648 490 R99 121.474 8.153 30603248 737 G103 109.071 8.492 17291480 417 R104 120.513 8.316 19149908 461 G105 110.014 8.545 20193500 487 R106 120.179 8.259 19556100 471 N107 120.952 8.653 27066896 652 G109 109.152 8.538 16851502 406 G110 108.733 8.300 18933554 456 G111 108.981 8.386 20941620 505 T112 114.255 8.167 21001182 506 L113 125.252 8.368 20811978 501 R114 123.728 8.425 22499676 542 A116 124.916 8.512 20850068 502 A117 123.175 8.374 43290464 1043 S118 115.169 8.277 17905420 431 L119 125.364 8.275 20270320 488 H121 119.560 8.493 13404369 323 I122 123.541 8.059 31111172 750 A123 128.620 8.456 20542014 495 K124 121.356 8.420 25764508 621 T125 115.090 8.207 19831002 478 Q126 122.770 8.443 28630384 690 R127 122.770 8.443 28630384 690 D128 121.582 8.433 24636728 594 A129 124.761 8.346 23409828 564 G130 107.370 8.451 21908050 528 H131 119.070 8.181 16072350 387 I132 123.335 8.167 20917524 504 A133 128.624 8.507 24552118 592 S134 115.679 8.322 19420204 468 K135 123.445 8.395 27145746 654 S136 119.661 8.434 20534400 495 ; 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 HN . 'not observed' 3.5 ppm . . . . . . 53834 3 2 . . N 15 15N . 'not observed' 24 ppm . . . . . . 53834 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 . . 53834 3 stop_ save_