######################### # 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 54026 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'BsNusB HMQC Peak List' _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 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HMQC' _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 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 ; Assignment w1 w2 A23N-A23HN 126.456 8.242 A72N-A72HN 125.399 8.723 E90N-E90HN 124.644 8.5 A113N-A113HN 123.675 7.777 A89N-A89HN 123.523 7.337 A27N-A27HN 123.399 8.145 A101N-A101HN 123.246 7.879 A105N-A105HN 123.017 8.455 Q52N-Q52HN 122.882 7.224 S131N-S131HN 122.342 7.778 E57N-E57HN 122.144 7.665 V24N-V24HN 121.836 8.431 V48N-V48HN 121.737 7.35 I124N-I124HN 121.711 7.822 D75N-D75HN 121.392 6.735 L55N-L55HN 121.24 8.605 N123N-N123HN 121.253 7.106 A13N-A13HN 121.218 8.085 D127N-D127HN 121.165 7.547 I92N-I92HN 121.126 7.315 F116N-F116HN 120.96 7.957 L63N-L63HN 120.936 7.404 V96N-V96HN 120.927 7.05 V120N-V120HN 120.918 7.445 A77N-A77HN 120.755 7.434 Q54N-Q54HN 120.686 7.946 D56N-D56HN 120.262 8.913 V74N-V74HN 120.209 8.983 E85N-E85HN 119.989 8.391 K61N-K61HN 119.877 7.226 K125N-K125HN 119.84 8.463 L104N-L104HN 119.729 8.086 M58N-M58HN 119.718 7.739 A82N-A82HN 119.399 8.445 A83N-A83HN 119.374 8.735 D110N-D110HN 119.374 8.523 E129N-E129HN 119.334 8.109 L81N-L81HN 119.32 8.188 E103N-E103HN 119.286 7.666 Q130N-Q130HN 119.05 7.762 K106N-K106HN 118.847 8.239 I128N-I128HN 118.815 8.049 E100N-E100HN 118.7 8.727 V19N-V19HN 118.492 8.056 L44N-L44HN 118.312 7.581 V117N-V117HN 118.325 8.914 Q43N-Q43HN 118.101 7.919 A87N-A87HN 118.072 8.057 R76N-R76HN 118.044 8.146 Y84N-Y84HN 118.029 8.441 I102N-I102HN 117.991 7.725 R80N-R80HN 117.727 8.254 N99N-N99HN 117.703 7.831 I22N-I22HN 117.342 6.97 L79N-L79HN 117.317 8.289 I78N-I78HN 117.158 8.141 L14N-L14HN 116.983 8.53 I59N-I59HN 116.945 8.36 R107N-R107HN 116.87 7.511 L121N-L121HN 116.54 8.405 N118N-N118HN 116.449 8.071 M86N-M86HN 116.218 8.634 D53N-D53HN 116.179 8.575 Q12N-Q12HN 116.011 7.376 S97N-S97HN 115.909 7.531 D91N-D91HN 115.462 8.836 H62N-H62HN 115.411 7.329 S20N-S20HN 115.345 7.729 N95N-N95HN 115.25 8.678 V45N-V45HN 115.243 7.089 N25N-N25HN 115.013 8.479 F15N-F15HN 114.288 8.197 F108N-F108HN 113.505 8.348 Y88N-Y88HN 112.956 8.192 H46N-H46HN 113.632 7.797 H51N-H51HN 114.29 7.351 T114N-T114HN 111.179 8.229 G47N-G47HN 110.013 7.959 G109N-G109HN 108.614 7.967 G119N-G119HN 106.852 7.902 E26N-E26HN 120.209 7.032 L49N-L49HN 114.634 7.214 ; 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 . . N 15 N . 'not observed' 21.5 ppm . . . . . . 54026 1 2 . . H 1 HN . 'not observed' 16.0204 ppm . . . . . . 54026 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 . . 54026 1 2 $software_2 . . 54026 1 3 $software_3 . . 54026 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 54026 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name 'BsNusB HNCACB Peak List' _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 2 _Spectral_peak_list.Experiment_name '3D HNCACB' _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 ; Assignment w1 w2 w3 S131N-S131HN-S131CA 122.342 7.778 60.41 S131N-S131HN-S131CB 122.341 7.778 64.876 Q130N-Q130HN-Q130CA 119.061 7.761 56.164 Q130N-Q130HN-Q130CB 119.056 7.762 29.106 E129N-E129HN-E129CB 119.332 8.108 29.984 E129N-E129HN-E129CA 119.334 8.108 57.743 I128N-I128HN-I128CB 118.809 8.047 38.352 I128N-I128HN-I128CA 118.805 8.047 63.888 D127N-D127HN-D127CB 121.153 7.547 41.141 D127N-D127HN-D127CA 121.158 7.546 56.641 V48N-V48HN-V48CB 121.749 7.352 30.7 V48N-V48HN-V48CA 121.738 7.351 66.422 G47N-G47HN-G47CA 110.011 7.96 47.076 H46N-H46HN-H46CB 113.661 7.797 29.781 H46N-H46HN-H46CA 113.661 7.798 59.4 V45N-V45HN-V45CA 115.256 7.088 66.943 V45N-V45HN-V45CB 115.292 7.086 31.691 L44N-L44HN-L44CA 118.25 7.588 57.755 L44N-L44HN-L44CB 118.219 7.59 42.403 Q43N-Q43HN-Q43CA 118.107 7.92 58.615 Q43N-Q43HN-Q43CB 118.101 7.92 27.874 V120N-V120HN-V120CB 120.944 7.451 31.893 V120N-V120HN-V120CA 120.958 7.451 66.457 G119N-G119HN-G119CA 106.862 7.904 47.458 N118N-N118HN-N118CB 116.429 8.07 39.516 N118N-N118HN-N118CA 116.436 8.07 57.171 V117N-V117HN-V117CA 118.338 8.919 66.437 V117N-V117HN-V117CB 118.339 8.915 31.364 F116N-F116HN-F116CA 120.938 7.962 60.48 D110N-D110HN-D110CB 119.398 8.524 41.084 D110N-D110HN-D110CA 119.393 8.523 53.211 G109N-G109HN-G109CA 108.625 7.967 44.251 F108N-F108HN-F108CB 113.506 8.35 41.102 F108N-F108HN-F108CA 113.511 8.35 58.516 R107N-R107HN-R107CB 116.88 7.511 30.97 R107N-R107HN-R107CA 116.87 7.511 58.289 K106N-K106HN-K106CB 118.814 8.234 32.805 K106N-K106HN-K106CA 118.839 8.237 59.012 A105N-A105HN-A105CB 123 8.457 17.484 A105N-A105HN-A105CA 123.009 8.458 55.223 L104N-L104HN-L104CB 119.722 8.084 41.961 L104N-L104HN-L104CA 119.684 8.083 58.128 E103N-E103HN-E103CA 119.24 7.666 59.381 E103N-E103HN-E103CB 119.219 7.667 28.593 I102N-I102HN-I102CB 117.99 7.725 37.08 I102N-I102HN-I102CA 117.994 7.724 64.743 A101N-A101HN-A101CA 123.244 7.881 55.211 A101N-A101HN-A101CB 123.237 7.881 19.335 A83N-A83HN-A83CB 119.368 8.735 17.658 A83N-A83HN-A83CA 119.371 8.735 55.597 A82N-A82HN-A82CB 119.4 8.446 20.454 A82N-A82HN-A82CA 119.394 8.446 55.009 L81N-L81HN-L81CA 119.325 8.186 58.937 L81N-L81HN-L81CB 119.318 8.187 42.59 R80N-R80HN-R80CB 117.731 8.254 31.006 R80N-R80HN-R80CA 117.735 8.254 61.052 L79N-L79HN-L79CB 117.308 8.289 42.267 L79N-L79HN-L79CA 117.318 8.288 58.313 I78N-I78HN-I78CA 117.146 8.139 66.294 I78N-I78HN-I78CB 117.152 8.139 38.387 A77N-A77HN-A77CB 120.739 7.434 18.084 A77N-A77HN-A77CA 120.738 7.434 55.408 R76N-R76HN-R76CB 118.046 8.142 30.188 R76N-R76HN-R76CA 118.043 8.142 60.514 D75N-D75HN-D75CB 121.377 6.737 39.668 D75N-D75HN-D75CA 121.389 6.737 57.843 V74N-V74HN-V74CA 120.227 8.984 66.593 V74N-V74HN-V74CB 120.22 8.984 31.634 Y84N-Y84HN-Y84CB 118.016 8.444 38.144 Y84N-Y84HN-Y84CA 118.019 8.442 62.143 E85N-E85HN-E85CA 119.947 8.392 60.299 E85N-E85HN-E85CB 119.942 8.391 30.521 M86N-M86HN-M86CB 116.208 8.632 34.164 M86N-M86HN-M86CA 116.226 8.634 59.094 A87N-A87HN-A87CB 118.094 8.056 19.516 A87N-A87HN-A87CA 118.108 8.056 53.493 Y88N-Y88HN-Y88CB 112.971 8.19 39.773 Y88N-Y88HN-Y88CA 112.96 8.19 59.209 A89N-A89HN-A89CA 123.476 7.338 51.085 E90N-E90HN-E90CB 124.629 8.501 29.67 E90N-E90HN-E90CA 124.642 8.501 58.539 D91N-D91HN-D91CB 115.445 8.833 39.869 D91N-D91HN-D91CA 115.427 8.834 54.163 I92N-I92HN-I92CB 121.129 7.316 40.191 I92N-I92HN-I92CA 121.132 7.316 58.111 T114N-T114HN-T114CB 111.214 8.228 66.372 T114N-T114HN-T114CA 111.141 8.231 68.011 A113N-A113HN-A113CA 123.659 7.783 55.751 A113N-A113HN-A113CB 123.666 7.777 19.839 S97N-S97HN-S97CB 115.932 7.532 62.143 S97N-S97HN-S97CA 115.926 7.532 63.303 V96N-V96HN-V96CA 120.934 7.048 66.18 V96N-V96HN-V96CB 120.933 7.048 31.338 N95N-N95HN-N95CB 115.237 8.677 37.391 N95N-N95HN-N95CA 115.243 8.677 56.366 A13N-A13HN-A13CB 121.218 8.084 17.817 A13N-A13HN-A13CA 121.222 8.083 55.284 Q12N-Q12HN-Q12CB 116.006 7.378 28.082 Q12N-Q12HN-Q12CA 115.999 7.377 58.966 L14N-L14HN-L14CA 117.003 8.532 57.949 L14N-L14HN-L14CB 117.013 8.532 41.443 F15N-F15HN-F15CA 114.295 8.195 62.673 F15N-F15HN-F15CB 114.294 8.197 40.997 A23N-A23HN-A23CB 126.457 8.242 19.353 A23N-A23HN-A23CA 126.458 8.242 52.073 I22N-I22HN-I22CB 117.392 6.964 39.152 I22N-I22HN-I22CA 117.37 6.968 60.527 V24N-V24HN-V24CB 121.831 8.436 31.406 V24N-V24HN-V24CA 121.807 8.434 66.538 A72N-A72HN-A72CB 125.359 8.719 18.589 A72N-A72HN-A72CA 125.381 8.721 52.542 A27N-A27HN-A27CA 123.388 8.143 55.071 A27N-A27HN-A27CB 123.395 8.142 18.492 E26N-E26HN-E26CA 120.209 7.032 58.594 E26N-E26HN-E26CB 120.209 7.032 29.428 N25N-N25HN-N25CB 115.06 8.48 37.13 N25N-N25HN-N25CA 115.034 8.481 56.514 E57N-E57HN-E57CB 122.12 7.673 29.49 E57N-E57HN-E57CA 122.137 7.665 59.753 D56N-D56HN-D56CB 120.265 8.913 39.328 D56N-D56HN-D56CA 120.256 8.913 57.639 L55N-L55HN-L55CA 121.253 8.605 57.811 L55N-L55HN-L55CB 121.25 8.606 40.988 Q54N-Q54HN-Q54CB 120.67 7.946 28.586 Q54N-Q54HN-Q54CA 120.676 7.945 59.291 D53N-D53HN-D53CA 116.195 8.576 58.062 D53N-D53HN-D53CB 116.191 8.576 39.576 Q52N-Q52HN-Q52CA 122.859 7.223 62.053 Q52N-Q52HN-Q52CB 122.866 7.223 30.38 H51N-H51HN-H51CB 114.281 7.352 29.259 H51N-H51HN-H51CA 114.279 7.352 55.791 K125N-K125HN-K125CB 119.826 8.466 32.259 K125N-K125HN-K125CA 119.818 8.466 60.374 I124N-I124HN-I124CB 121.698 7.824 37.832 I124N-I124HN-I124CA 121.709 7.824 65.94 N123N-N123HN-N123CA 121.277 7.105 55.819 N123N-N123HN-N123CB 121.272 7.105 37.038 M58N-M58HN-M58CB 119.716 7.739 33.498 M58N-M58HN-M58CA 119.713 7.739 59.403 I59N-I59HN-I59CB 116.928 8.362 39.266 I59N-I59HN-I59CA 116.907 8.362 65.549 L121N-L121HN-L121CA 116.558 8.407 57.845 L121N-L121HN-L121CB 116.559 8.408 40.952 L63N-L63HN-L63CB 120.943 7.404 42.355 L63N-L63HN-L63CA 120.935 7.404 55.021 H62N-H62HN-H62CA 115.417 7.331 56.348 H62N-H62HN-H62CB 115.42 7.33 32.445 K61N-K61HN-K61CA 119.894 7.227 58.716 K61N-K61HN-K61CB 119.893 7.227 32.192 S20N-S20HN-S20CB 115.372 7.728 65.657 S20N-S20HN-S20CA 115.362 7.729 57.924 V19N-V19HN-V19CB 118.519 8.058 32.606 V19N-V19HN-V19CA 118.492 8.054 63.811 L49N-L49HN-L49CB 114.619 7.214 41.126 L49N-L49HN-L49CA 114.638 7.212 57.836 E100N-E100HN-E100CA 118.709 8.725 58.931 E100N-E100HN-E100CB 118.709 8.725 28.595 N99N-N99HN-N99CA 117.703 7.832 56.63 N99N-N99HN-N99CB 117.706 7.832 38.278 A89N-A89HN-A89CB 123.48 7.337 18.051 F116N-F116HN-F116CB 120.96 7.961 39.532 ; 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 . . N 15 N . 'not observed' 21.5 ppm . . . . . . 54026 2 2 . . H 1 HN . 'not observed' 16.0204 ppm . . . . . . 54026 2 3 . . C 13 C . 'not observed' 65.5003 ppm . . . . . . 54026 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 . . 54026 2 2 $software_2 . . 54026 2 3 $software_3 . . 54026 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 54026 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name 'BsNusB (H)CC(CO)NH Peak List' _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 3 _Spectral_peak_list.Experiment_name '3D H(CCO)NH' _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 ; Assignment w1 w2 w3 S131N-S131HN-Q130CA 122.334 7.778 56.097 S131N-S131HN-Q130CG 122.335 7.778 34.034 S131N-S131HN-Q130CB 122.332 7.778 29.17 Q130N-Q130HN-E129CA 119.072 7.761 57.698 Q130N-Q130HN-E129CG 119.068 7.762 36.993 Q130N-Q130HN-E129CB 119.06 7.762 30.034 E129N-E129HN-I128CA 119.344 8.107 63.9 E129N-E129HN-I128CB 119.314 8.109 38.47 E129N-E129HN-I128CG1 119.352 8.109 28.277 E129N-E129HN-I128CG2 119.339 8.107 17.019 I128N-I128HN-D127CB 118.825 8.046 41.216 I128N-I128HN-D127CA 118.806 8.049 56.828 D127N-D127HN-S126CB 121.149 7.547 63.103 D127N-D127HN-S126CA 121.175 7.546 61.599 K125N-K125HN-I124CA 119.825 8.465 65.756 K125N-K125HN-I124CB 119.822 8.465 38.102 K125N-K125HN-I124CG1 119.858 8.463 29.224 K125N-K125HN-I124CG2 119.811 8.465 16.847 I124N-I124HN-N123CA 121.731 7.824 55.886 I124N-I124HN-N123CB 121.681 7.824 37.125 N123N-N123HN-S122CA 121.271 7.105 62.64 L121N-L121HN-V120CG1 116.559 8.408 22.248 L121N-L121HN-V120CA 116.56 8.407 66.596 L121N-L121HN-V120CB 116.602 8.413 31.764 V120N-V120HN-G119CA 120.957 7.451 47.511 G119N-G119HN-N118CA 106.888 7.902 57.069 G119N-G119HN-N118CB 106.891 7.903 39.546 N118N-N118HN-V117CA 116.434 8.07 66.545 N118N-N118HN-V117CB 116.482 8.066 31.491 N118N-N118HN-V117CG1 116.397 8.065 22.372 N118N-N118HN-V117CG2 116.461 8.071 21.235 V117N-V117HN-F116CA 118.325 8.91 60.48 V117N-V117HN-F116CB 118.331 8.914 39.523 F116N-F116HN-K115CA 120.969 7.962 59.274 F116N-F116HN-K115CB 120.924 7.96 32.584 F116N-F116HN-K115CD 120.93 7.966 29.434 F116N-F116HN-K115CG 121 7.956 25.474 T114N-T114HN-A113CB 111.187 8.224 19.998 T114N-T114HN-A113CA 111.187 8.22 55.895 A113N-A113HN-K112CG 123.654 7.779 24.983 A113N-A113HN-K112CD 123.694 7.78 29.074 A113N-A113HN-K112CB 123.638 7.78 32.555 A113N-A113HN-K112CA 123.667 7.778 57.192 D110N-D110HN-G109CA 119.394 8.523 44.166 G109N-G109HN-F108CA 108.59 7.966 58.546 G109N-G109HN-F108CB 108.607 7.967 41.149 F108N-F108HN-R107CA 113.51 8.348 58.304 F108N-F108HN-R107CD 113.54 8.346 43.454 F108N-F108HN-R107CB 113.507 8.347 31.1 F108N-F108HN-R107CG 113.495 8.351 27.168 R107N-R107HN-K106CB 116.88 7.511 32.896 R107N-R107HN-K106CD 116.852 7.509 29.667 R107N-R107HN-K106CG 116.876 7.509 25.449 R107N-R107HN-K106CA 116.877 7.511 59.133 K106N-K106HN-A105CA 118.826 8.231 55.372 K106N-K106HN-A105CB 118.833 8.233 17.552 A105N-A105HN-L104CA 123.01 8.459 58.185 A105N-A105HN-L104CB 123.023 8.455 42.068 A105N-A105HN-L104CG 123.001 8.46 26.264 A105N-A105HN-L104CD1 123.003 8.454 23.587 L104N-L104HN-E103CA 119.731 8.085 59.369 L104N-L104HN-E103CG 119.747 8.085 35.753 L104N-L104HN-E103CB 119.723 8.083 28.58 E103N-E103HN-I102CA 119.28 7.666 64.644 E103N-E103HN-I102CG2 119.26 7.666 17.894 E103N-E103HN-I102CD1 119.248 7.669 13.208 E103N-E103HN-I102CG1 119.294 7.671 29.558 I102N-I102HN-A101CB 117.998 7.724 19.444 I102N-I102HN-A101CA 117.991 7.725 55.288 A101N-A101HN-E100CA 123.245 7.881 58.806 A101N-A101HN-E100CG 123.254 7.881 36.201 A101N-A101HN-E100CB 123.242 7.879 28.753 E100N-E100HN-N99CB 118.721 8.724 38.353 E100N-E100HN-N99CA 118.694 8.725 56.812 N99N-N99HN-M98CA 117.718 7.831 59.374 N99N-N99HN-M98CB 117.718 7.832 32.454 S97N-S97HN-V96CA 115.913 7.531 66.152 S97N-S97HN-V96CB 115.91 7.534 31.489 S97N-S97HN-V96CG1 115.901 7.533 22.38 S97N-S97HN-V96CG2 115.916 7.532 20.898 V96N-V96HN-N95CA 120.907 7.049 56.372 V96N-V96HN-N95CB 120.94 7.049 37.468 N95N-N95HN-V94CA 115.222 8.677 66.163 N95N-N95HN-V94CB 115.258 8.683 31.794 N95N-N95HN-V94CG2 115.235 8.676 21.875 N95N-N95HN-V94CG1 115.258 8.674 22.577 I92N-I92HN-D91CB 121.115 7.316 39.982 I92N-I92HN-D91CA 121.132 7.318 54.333 D91N-D91HN-E90CA 115.474 8.836 58.5 D91N-D91HN-E90CG 115.461 8.836 36.074 D91N-D91HN-E90CB 115.462 8.837 29.707 E90N-E90HN-A89CA 124.652 8.503 51.255 E90N-E90HN-A89CB 124.657 8.502 18.14 A89N-A89HN-Y88CA 123.523 7.336 59.206 A89N-A89HN-Y88CB 123.515 7.339 39.844 Y88N-Y88HN-A87CA 112.954 8.189 53.461 Y88N-Y88HN-A87CB 112.975 8.19 19.616 A87N-A87HN-M86CA 118.067 8.055 59.069 A87N-A87HN-M86CB 118.089 8.053 34.136 A87N-A87HN-M86CG 118.079 8.054 32.933 M86N-M86HN-E85CA 116.228 8.633 60.156 M86N-M86HN-E85CG 116.229 8.635 37.261 M86N-M86HN-E85CB 116.276 8.637 30.687 E85N-E85HN-Y84CA 119.954 8.392 62.23 E85N-E85HN-Y84CB 119.973 8.391 38.211 Y84N-Y84HN-A83CA 118.019 8.442 55.72 Y84N-Y84HN-A83CB 118.024 8.442 17.722 A83N-A83HN-A82CB 119.384 8.735 20.514 A83N-A83HN-A82CA 119.389 8.735 55 A82N-A82HN-L81CA 119.442 8.444 58.776 A82N-A82HN-L81CB 119.416 8.447 42.636 A82N-A82HN-L81CG 119.414 8.445 26.168 A82N-A82HN-L81CD1 119.439 8.452 22.636 L81N-L81HN-R80CD 119.367 8.182 42.481 L81N-L81HN-R80CA 119.319 8.187 61.131 L81N-L81HN-R80CB 119.301 8.184 31.148 L81N-L81HN-R80CG 119.315 8.188 28.674 R80N-R80HN-L79CG 117.7 8.254 26.062 R80N-R80HN-L79CB 117.738 8.253 42.298 R80N-R80HN-L79CA 117.736 8.254 58.352 R80N-R80HN-L79CD1 117.852 8.257 22.817 R80N-R80HN-L79CD1 117.734 8.255 22.849 L79N-L79HN-I78CA 117.298 8.288 66.372 L79N-L79HN-I78CB 117.285 8.29 38.425 L79N-L79HN-I78CG1 117.271 8.292 30.43 L79N-L79HN-I78CG2 117.318 8.286 17.906 L79N-L79HN-I78CD1 117.326 8.285 13.427 I78N-I78HN-A77CA 117.158 8.141 55.419 I78N-I78HN-A77CB 117.152 8.138 18.182 A77N-A77HN-R76CA 120.738 7.434 60.408 A77N-A77HN-R76CB 120.734 7.432 30.349 A77N-A77HN-R76CG 120.758 7.433 28.151 E103N-E103HN-I102CB 119.26 7.666 37.184 R76N-R76HN-D75CA 118.058 8.141 57.826 R76N-R76HN-D75CB 118.058 8.142 39.764 D75N-D75HN-V74CA 121.391 6.737 66.677 D75N-D75HN-V74CB 121.362 6.735 31.824 D75N-D75HN-V74CG1 121.379 6.738 22.871 D75N-D75HN-V74CG2 121.431 6.738 20.665 V74N-V74HN-N73CB 120.215 8.982 38.658 V74N-V74HN-N73CA 120.209 8.987 57.242 A72N-A72HN-I71CA 125.421 8.721 60.833 A72N-A72HN-I71CB 125.399 8.723 38.399 A72N-A72HN-I71CG2 125.424 8.725 17.864 L63N-L63HN-H62CA 120.977 7.403 56.208 L63N-L63HN-H62CB 120.96 7.405 32.547 H62N-H62HN-K61CA 115.417 7.33 58.674 H62N-H62HN-K61CB 115.408 7.331 32.27 H62N-H62HN-K61CD 115.426 7.333 29.494 H62N-H62HN-K61CG 115.417 7.329 24.214 I59N-I59HN-M58CA 116.943 8.362 59.41 I59N-I59HN-M58CB 116.957 8.366 33.673 I59N-I59HN-M58CG 116.941 8.361 31.565 M58N-M58HN-E57CA 119.721 7.739 59.796 M58N-M58HN-E57CG 119.719 7.739 36.245 M58N-M58HN-E57CB 119.754 7.738 29.571 E57N-E57HN-D56CB 122.121 7.665 39.376 E57N-E57HN-D56CA 122.144 7.665 57.807 D56N-D56HN-L55CA 120.257 8.917 57.817 D56N-D56HN-L55CB 120.261 8.913 41.106 D56N-D56HN-L55CG 120.266 8.916 28.077 D56N-D56HN-L55CD1 120.274 8.915 26.04 D56N-D56HN-L55CD2 120.208 8.915 21.567 L55N-L55HN-Q54CA 121.245 8.605 59.349 L55N-L55HN-Q54CG 121.248 8.606 34.701 L55N-L55HN-Q54CB 121.251 8.605 28.582 Q54N-Q54HN-D53CA 120.663 7.943 58.021 Q54N-Q54HN-D53CB 120.663 7.944 39.702 D53N-D53HN-Q52CA 116.192 8.575 62.078 D53N-D53HN-Q52CG 116.197 8.574 34.743 D53N-D53HN-Q52CB 116.187 8.575 30.508 Q52N-Q52HN-H51CA 122.884 7.223 55.825 Q52N-Q52HN-H51CB 122.876 7.223 29.332 H51N-H51HN-E50CA 114.275 7.352 58.737 H51N-H51HN-E50CG 114.273 7.351 35.305 H51N-H51HN-E50CB 114.291 7.349 29.856 L49N-L49HN-V48CA 114.643 7.215 66.512 L49N-L49HN-V48CG1 114.67 7.212 23.426 L49N-L49HN-V48CG2 114.66 7.217 22.371 V48N-V48HN-G47CA 121.733 7.351 47.049 G47N-G47HN-H46CA 109.978 7.964 59.464 G47N-G47HN-H46CB 109.984 7.96 29.846 H46N-H46HN-V45CA 113.644 7.798 66.946 H46N-H46HN-V45CG1 113.677 7.8 23.667 H46N-H46HN-V45CG2 113.618 7.795 20.542 H46N-H46HN-V45CB 113.647 7.795 31.866 V45N-V45HN-L44CA 115.26 7.089 57.597 V45N-V45HN-L44CB 115.261 7.091 42.526 V45N-V45HN-L44CG 115.243 7.089 26.378 V45N-V45HN-L44CD1 115.243 7.088 25.669 L44N-L44HN-Q43CA 118.244 7.585 58.551 Q43N-Q43HN-E42CA 118.108 7.92 60.326 Q43N-Q43HN-E42CG 118.109 7.922 37.602 Q43N-Q43HN-E42CB 118.068 7.92 29.73 A27N-A27HN-E26CG 123.38 8.142 36.813 A27N-A27HN-E26CA 123.399 8.145 58.605 A27N-A27HN-E26CB 123.399 8.14 29.402 V24N-V24HN-A23CA 121.773 8.431 52.182 V24N-V24HN-A23CB 121.804 8.432 19.407 A23N-A23HN-I22CA 126.45 8.243 60.413 A23N-A23HN-I22CB 126.44 8.236 39.217 A23N-A23HN-I22CG1 126.444 8.239 27.346 A23N-A23HN-I22CG2 126.419 8.238 17.432 A23N-A23HN-I22CD1 126.478 8.234 12.974 I22N-I22HN-D21CA 117.377 6.973 54.619 I22N-I22HN-D21CB 117.342 6.97 39.883 S20N-S20HN-V19CA 115.345 7.728 63.745 S20N-S20HN-V19CB 115.33 7.728 32.614 S20N-S20HN-V19CG1 115.345 7.734 20.81 S20N-S20HN-V19CG2 115.345 7.732 20.275 F15N-F15HN-L14CA 114.292 8.195 57.834 F15N-F15HN-L14CB 114.288 8.196 41.458 F15N-F15HN-L14CG 114.304 8.197 27.443 F15N-F15HN-L14CD1 114.234 8.194 26.346 F15N-F15HN-L14CD2 114.288 8.199 22.932 L14N-L14HN-A13CA 117.019 8.534 55.419 L14N-L14HN-A13CB 117.001 8.532 17.906 A13N-A13HN-Q12CG 121.217 8.083 33.803 A13N-A13HN-Q12CA 121.219 8.082 59.069 A13N-A13HN-Q12CB 121.218 8.077 28.175 Q12N-Q12HN-L11CB 116 7.377 41.123 Q12N-Q12HN-L11CG 115.976 7.375 25.682 Q12N-Q12HN-L11CA 116.011 7.377 58.475 ; 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 . . N 15 N . 'not observed' 21.5 ppm . . . . . . 54026 3 2 . . H 1 HN . 'not observed' 16.0204 ppm . . . . . . 54026 3 3 . . C 13 C . 'not observed' 60 ppm . . . . . . 54026 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 . . 54026 3 2 $software_2 . . 54026 3 3 $software_3 . . 54026 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 54026 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name 'BsNusB H(CC)(CO)NH Peak List' _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 C(CO)NH' _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 ; Assignment w1 w2 w3 S131N-S131HN-Q130HA 122.31 7.777 4.317 S131N-S131HN-Q130HG2 122.309 7.777 2.404 S131N-S131HN-Q130HB2 122.308 7.777 2.178 S131N-S131HN-Q130HB3 122.314 7.777 2.044 Q130N-Q130HN-E129HA 119.053 7.762 4.123 Q130N-Q130HN-E129HG2 119.046 7.761 2.392 Q130N-Q130HN-E129HB2 119.031 7.762 2.135 Q130N-Q130HN-E129HB3 119.052 7.762 1.998 E129N-E129HN-I128HA 119.319 8.108 3.789 E129N-E129HN-I128HB 119.323 8.109 1.85 E129N-E129HN-I128HG12 119.308 8.108 1.524 E129N-E129HN-I128HG13 119.345 8.11 1.13 E129N-E129HN-I128QD1 119.325 8.108 0.783 I128N-I128HN-D127HA 118.806 8.043 4.421 I128N-I128HN-D127HB2 118.801 8.046 2.869 I128N-I128HN-D127HB3 118.795 8.046 2.768 D127N-D127HN-S126HA 121.1 7.545 4.21 D127N-D127HN-S126HB2 121.128 7.547 3.9 K125N-K125HN-I124QG2 119.81 8.463 0.816 K125N-K125HN-I124HB 119.806 8.464 1.668 K125N-K125HN-I124HA 119.813 8.465 3.364 I124N-I124HN-N123HA 121.698 7.824 4.322 I124N-I124HN-N123HB2 121.673 7.824 2.551 I124N-I124HN-N123HB3 121.667 7.824 2.096 N123N-N123HN-S122HB2 121.237 7.105 3.906 N123N-N123HN-S122HB3 121.238 7.105 3.782 L121N-L121HN-V120HA 116.536 8.407 3.613 L121N-L121HN-V120HB 116.522 8.405 1.578 L121N-L121HN-V120QG1 116.554 8.404 0.769 L121N-L121HN-V120QG2 116.565 8.409 0.524 V120N-V120HN-G119HA1 120.9 7.447 3.919 V120N-V120HN-G119HA2 120.9 7.447 3.707 G119N-G119HN-N118HA 106.857 7.906 4.069 G119N-G119HN-N118HB2 106.855 7.904 2.722 G119N-G119HN-N118HB3 106.834 7.903 2.68 N118N-N118HN-V117HA 116.419 8.069 3.165 N118N-N118HN-V117HB 116.456 8.066 1.956 N118N-N118HN-V117QG1 116.434 8.066 0.933 N118N-N118HN-V117QG2 116.431 8.068 0.752 V117N-V117HN-F116HA 118.302 8.911 4.282 V117N-V117HN-F116HB2 118.311 8.915 3.224 V117N-V117HN-F116HB3 118.287 8.916 2.936 F116N-F116HN-K115HB2 120.942 7.955 1.832 F116N-F116HN-K115HG2 120.942 7.955 1.431 F116N-F116HN-K115HA 120.896 7.961 4.012 F116N-F116HN-K115HE2 120.942 7.962 2.523 F116N-F116HN-K115HD2 120.942 7.953 1.674 T114N-T114HN-A113HA 111.175 8.229 4.337 T114N-T114HN-A113QB 111.151 8.228 1.572 A113N-A113HN-K112HA 123.676 7.779 4.275 A113N-A113HN-K112HE2 123.679 7.777 2.68 A113N-A113HN-K112HB2 123.678 7.778 1.868 A113N-A113HN-K112HD2 123.709 7.782 1.64 A113N-A113HN-K112HG2 123.676 7.779 1.415 D110N-D110HN-G109HA1 119.401 8.526 4.33 D110N-D110HN-G109HA2 119.353 8.525 3.681 G109N-G109HN-F108HA 108.588 7.969 4.672 G109N-G109HN-F108HB2 108.593 7.966 3.175 G109N-G109HN-F108HB3 108.593 7.968 2.52 F108N-F108HN-R107HA 113.479 8.349 3.881 F108N-F108HN-R107HD2 113.477 8.346 2.873 F108N-F108HN-R107HB2 113.506 8.347 1.456 F108N-F108HN-R107HB3 113.486 8.35 1.167 F108N-F108HN-R107HG2 113.481 8.346 0.877 R107N-R107HN-K106HA 116.842 7.511 3.791 R107N-R107HN-K106HB2 116.846 7.511 1.806 R107N-R107HN-K106HD2 116.854 7.511 1.535 R107N-R107HN-K106HG2 116.846 7.512 1.34 K106N-K106HN-A105HA 118.829 8.245 3.844 K106N-K106HN-A105QB 118.829 8.247 1.349 A105N-A105HN-L104HA 122.989 8.458 4.154 A105N-A105HN-L104HB2 122.978 8.458 2.211 A105N-A105HN-L104HG 122.982 8.457 1.333 A105N-A105HN-L104QD1 122.982 8.458 0.9 L104N-L104HN-E103HA 119.712 8.083 3.965 L104N-L104HN-E103HG2 119.67 8.082 2.261 L104N-L104HN-E103HB2 119.689 8.085 2.069 E103N-E103HN-I102HA 119.236 7.666 3.535 E103N-E103HN-I102HB 119.246 7.668 2.015 E103N-E103HN-I102QG2 119.238 7.666 0.843 I102N-I102HN-A101HA 117.962 7.724 4.102 I102N-I102HN-A101QB 117.962 7.724 1.341 A101N-A101HN-E100HA 123.218 7.882 3.973 A101N-A101HN-E100HG2 123.236 7.88 2.054 A101N-A101HN-E100HB2 123.219 7.88 1.942 E100N-E100HN-N99HA 118.673 8.722 4.321 E100N-E100HN-N99HB2 118.681 8.726 2.908 E100N-E100HN-N99HB3 118.681 8.724 2.801 N99N-N99HN-M98HA 117.68 7.832 3.832 N99N-N99HN-M98HG2 117.697 7.833 2.473 N99N-N99HN-M98HB2 117.684 7.831 2.306 S97N-S97HN-V96HA 115.88 7.531 3.749 S97N-S97HN-V96HB 115.915 7.521 2.169 S97N-S97HN-V96QG1 115.84 7.529 0.942 V96N-V96HN-N95HA 120.897 7.049 4.252 V96N-V96HN-N95HB2 120.915 7.048 2.678 N95N-N95HN-V94HB 115.228 8.677 1.999 N95N-N95HN-V94HA 115.241 8.676 3.96 N95N-N95HN-V94QG1 115.232 8.677 0.977 I92N-I92HN-D91HA 121.069 7.314 4.366 I92N-I92HN-D91HB2 121.102 7.316 2.608 D91N-D91HN-E90HA 115.447 8.835 3.984 D91N-D91HN-E90HG2 115.424 8.834 2.157 D91N-D91HN-E90HB2 115.415 8.834 1.925 E90N-E90HN-A89HA 124.661 8.501 4.724 E90N-E90HN-A89QB 124.645 8.501 1.366 A89N-A89HN-Y88HA 123.469 7.337 4.381 A89N-A89HN-Y88HB2 123.473 7.339 2.62 A89N-A89HN-Y88HB3 123.462 7.338 1.917 Y88N-Y88HN-A87HA 112.943 8.189 3.979 Y88N-Y88HN-A87QB 112.941 8.19 0.81 A87N-A87HN-M86HA 118.06 8.056 4.038 A87N-A87HN-M86HG2 118.014 8.055 2.864 A87N-A87HN-M86HB2 118.051 8.058 1.817 M86N-M86HN-E85HA 116.196 8.635 3.454 M86N-M86HN-E85HG2 116.181 8.641 2.155 M86N-M86HN-E85HB2 116.168 8.635 1.997 E85N-E85HN-Y84HA 119.926 8.393 3.991 E85N-E85HN-Y84HB2 119.937 8.393 3.316 E85N-E85HN-Y84HB3 119.926 8.393 3.131 Y84N-Y84HN-A83HA 117.999 8.442 3.844 Y84N-Y84HN-A83QB 117.996 8.443 1.44 A83N-A83HN-A82HA 119.356 8.734 4.072 A83N-A83HN-A82QB 119.361 8.734 1.32 A82N-A82HN-L81HA 119.417 8.446 3.795 A82N-A82HN-L81HB2 119.413 8.444 1.787 A82N-A82HN-L81HB3 119.394 8.447 1.58 A82N-A82HN-L81QD1 119.409 8.444 0.735 L81N-L81HN-R80HA 119.294 8.186 3.745 L81N-L81HN-R80HD2 119.372 8.18 3.086 L81N-L81HN-R80HB2 119.302 8.185 1.843 L81N-L81HN-R80HG2 119.302 8.188 1.679 R80N-R80HN-L79HB2 117.729 8.253 2.033 R80N-R80HN-L79HG 117.72 8.253 1.089 R80N-R80HN-L79QD1 117.731 8.252 0.679 R80N-R80HN-L79HA 117.709 8.257 3.852 L79N-L79HN-I78HA 117.3 8.288 3.423 L79N-L79HN-I78HB 117.321 8.286 2.058 L79N-L79HN-I78HG12 117.28 8.292 1.875 L79N-L79HN-I78QD1 117.299 8.289 0.904 I78N-I78HN-A77HA 117.136 8.139 4.141 I78N-I78HN-A77QB 117.126 8.139 1.463 A77N-A77HN-R76HA 120.761 7.438 3.703 A77N-A77HN-R76HB2 120.765 7.434 1.948 A77N-A77HN-R76HG2 120.773 7.434 1.639 A77N-A77HN-R76HG3 120.687 7.43 1.384 R76N-R76HN-D75HA 117.998 8.142 4 R76N-R76HN-D75HB2 118.033 8.14 2.63 R76N-R76HN-D75HB3 118.02 8.141 2.442 D75N-D75HN-V74HA 121.367 6.737 3.696 D75N-D75HN-V74HB 121.327 6.737 1.878 D75N-D75HN-V74QG1 121.36 6.738 0.801 V74N-V74HN-N73HA 120.191 8.981 4.246 V74N-V74HN-N73HB2 120.191 8.982 2.659 V74N-V74HN-N73HB3 120.217 8.981 2.534 A72N-A72HN-I71HA 125.401 8.722 4.079 A72N-A72HN-I71HB 125.343 8.721 1.959 A72N-A72HN-I71HG12 125.383 8.722 1.38 A72N-A72HN-I71QG2 125.381 8.723 0.81 L63N-L63HN-H62HA 120.926 7.405 4.784 L63N-L63HN-H62HB2 120.926 7.404 3.408 L63N-L63HN-H62HB3 120.931 7.405 2.687 H62N-H62HN-K61HA 115.386 7.33 3.859 H62N-H62HN-K61HB2 115.379 7.329 1.58 H62N-H62HN-K61HB3 115.374 7.33 1.428 H62N-H62HN-K61HG2 115.392 7.329 0.986 H62N-H62HN-K61HG3 115.381 7.329 0.801 K61N-K61HN-S60HB2 119.859 7.226 3.864 K61N-K61HN-S60HA 119.859 7.226 4.042 I59N-I59HN-M58HA 116.915 8.362 4.028 I59N-I59HN-M58HG2 116.888 8.363 2.742 I59N-I59HN-M58HG3 116.901 8.363 2.556 I59N-I59HN-M58HB2 116.888 8.36 2.394 I59N-I59HN-M58HB3 116.959 8.36 2.204 M58N-M58HN-E57HA 119.694 7.739 4.014 M58N-M58HN-E57HG2 119.703 7.741 2.348 M58N-M58HN-E57HB2 119.71 7.739 2.156 E57N-E57HN-D56HA 122.117 7.663 4.327 E57N-E57HN-D56HB2 122.111 7.664 2.744 E57N-E57HN-D56HB3 122.107 7.664 2.485 D56N-D56HN-L55HA 120.248 8.911 4.151 D56N-D56HN-L55HB2 120.231 8.914 2.057 D56N-D56HN-L55HG 120.244 8.913 1.329 D56N-D56HN-L55QD1 120.245 8.908 1.178 D56N-D56HN-L55QD2 120.227 8.911 0.971 L55N-L55HN-Q54HA 121.223 8.605 4.149 L55N-L55HN-Q54HG2 121.243 8.605 2.492 L55N-L55HN-Q54HB2 121.231 8.605 2.328 Q54N-Q54HN-D53HA 120.663 7.944 4.31 Q54N-Q54HN-D53HB2 120.668 7.945 2.659 Q54N-Q54HN-D53HB3 120.668 7.945 2.549 D53N-D53HN-Q52HA 116.175 8.575 3.616 D53N-D53HN-Q52HG2 116.19 8.574 2.494 D53N-D53HN-Q52HG3 116.167 8.574 2.39 D53N-D53HN-Q52HB2 116.175 8.577 1.843 Q52N-Q52HN-H51HA 122.84 7.224 4.909 Q52N-Q52HN-H51HB2 122.841 7.224 3.451 Q52N-Q52HN-H51HB3 122.843 7.223 2.577 H51N-H51HN-E50HA 114.251 7.352 3.809 H51N-H51HN-E50HG2 114.248 7.351 1.84 H51N-H51HN-E50HB2 114.24 7.349 1.47 L49N-L49HN-V48HA 114.634 7.214 3.204 L49N-L49HN-V48QG1 114.615 7.216 0.697 L49N-L49HN-V48HB 114.617 7.213 1.835 V48N-V48HN-G47HA1 121.737 7.351 3.582 V48N-V48HN-G47HA2 121.753 7.35 3.075 G47N-G47HN-H46HA 110.013 7.959 4 G47N-G47HN-H46HB2 109.969 7.958 2.806 H46N-H46HN-V45HA 113.646 7.797 3.042 H46N-H46HN-V45HB 113.613 7.797 1.091 H46N-H46HN-V45QG1 113.665 7.8 0.412 H46N-H46HN-V45QG2 113.6 7.8 0.233 V45N-V45HN-L44HA 115.211 7.091 3.531 V45N-V45HN-L44HB2 115.231 7.094 1.548 V45N-V45HN-L44QD1 115.243 7.094 0.829 V45N-V45HN-L44QD2 115.243 7.094 0.648 L44N-L44HN-Q43HG2 118.312 7.582 2.546 L44N-L44HN-Q43HB2 118.312 7.581 2.336 L44N-L44HN-Q43HA 118.312 7.583 3.833 Q43N-Q43HN-E42HG3 118.084 7.917 2.453 Q43N-Q43HN-E42HB2 118.056 7.915 2.139 Q43N-Q43HN-E42HB3 118.084 7.919 1.934 Q43N-Q43HN-E42HG2 118.085 7.921 3.043 Q43N-Q43HN-E42HA 118.101 7.925 4.035 A27N-A27HN-E26HA 123.394 8.141 4.014 A27N-A27HN-E26HG2 123.381 8.145 2.151 A27N-A27HN-E26HB2 123.388 8.137 1.918 E26N-E26HN-N25HB2 120.157 7.033 2.696 E26N-E26HN-N25HA 120.265 7.031 4.313 N25N-N25HN-V24HA 114.987 8.481 3.402 N25N-N25HN-V24HB 114.937 8.476 1.855 N25N-N25HN-V24QG1 115.006 8.481 0.847 V24N-V24HN-A23HA 121.776 8.426 4.237 V24N-V24HN-A23QB 121.779 8.432 1.426 A23N-A23HN-I22HA 126.405 8.241 4.058 A23N-A23HN-I22HB 126.403 8.239 1.632 A23N-A23HN-I22HG12 126.428 8.241 1.316 A23N-A23HN-I22HG13 126.387 8.238 1.062 A23N-A23HN-I22QD1 126.417 8.239 0.729 I22N-I22HN-D21HB2 117.37 6.969 2.81 I22N-I22HN-D21HB3 117.353 6.969 2.475 S20N-S20HN-V19HA 115.348 7.728 3.898 S20N-S20HN-V19QG1 115.394 7.731 0.54 S20N-S20HN-V19QG2 115.345 7.73 0.438 S20N-S20HN-V19HB 115.345 7.73 1.845 V19N-V19HN-D18HA 118.492 8.056 3.667 V19N-V19HN-D18HB2 118.492 8.056 2.899 V19N-V19HN-D18HB3 118.492 8.055 2.758 F15N-F15HN-L14HA 114.246 8.194 3.796 F15N-F15HN-L14HB2 114.267 8.195 1.771 F15N-F15HN-L14HG 114.266 8.193 1.198 F15N-F15HN-L14QD1 114.251 8.192 0.655 L14N-L14HN-A13HA 116.973 8.534 4.08 L14N-L14HN-A13QB 116.989 8.535 1.295 A13N-A13HN-Q12HA 121.159 8.088 3.767 A13N-A13HN-Q12HG2 121.189 8.085 2.299 A13N-A13HN-Q12HB2 121.199 8.087 2.085 Q12N-Q12HN-L11HA 115.97 7.376 3.675 Q12N-Q12HN-L11HB2 115.987 7.383 1.695 Q12N-Q12HN-L11HB3 115.996 7.377 1.461 Q12N-Q12HN-L11HG 116.011 7.377 1.278 Q12N-Q12HN-L11QD1 116.011 7.376 0.503 ; 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 . . N 15 N . 'not observed' 21.5 ppm . . . . . . 54026 4 2 . . H 1 HN . 'not observed' 16.0204 ppm . . . . . . 54026 4 3 . . H 1 H . 'not observed' 10.6 ppm . . . . . . 54026 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 . . 54026 4 2 $software_2 . . 54026 4 3 $software_3 . . 54026 4 stop_ save_