data_30608 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; An order-to-disorder structural switch activates the FoxM1 transcription factor ; _BMRB_accession_number 30608 _BMRB_flat_file_name bmr30608.str _Entry_type original _Submission_date 2019-05-02 _Accession_date 2019-05-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marceau A. H. . 2 Rubin S. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 spectral_peak_list 8 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 "13C chemical shifts" 189 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-24 original BMRB . stop_ _Original_release_date 2019-05-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; An order-to-disorder structural switch activates the FoxM1 transcription factor ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marceau A. H. . 2 Brison C. . . 3 Nerli S. . . 4 Arsenault H. E. . 5 McShane A. C. . 6 Chen E. . . 7 Lee H. W. . 8 Benanti J. A. . 9 Sgourakis N. G. . 10 Rubin S. M. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Forkhead box M1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10515.116 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GEFMRESPRRPIILKRRKLP FAKSTARSFPDGIRVMDHPT MPDTQVVVIPKSADLQSVIS VLTAKGKEAGPQGRNKFILL SGDTSAEEENLYFQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 PHE 4 MET 5 ARG 6 GLU 7 SER 8 PRO 9 ARG 10 ARG 11 PRO 12 ILE 13 ILE 14 LEU 15 LYS 16 ARG 17 ARG 18 LYS 19 LEU 20 PRO 21 PHE 22 ALA 23 LYS 24 SER 25 THR 26 ALA 27 ARG 28 SER 29 PHE 30 PRO 31 ASP 32 GLY 33 ILE 34 ARG 35 VAL 36 MET 37 ASP 38 HIS 39 PRO 40 THR 41 MET 42 PRO 43 ASP 44 THR 45 GLN 46 VAL 47 VAL 48 VAL 49 ILE 50 PRO 51 LYS 52 SER 53 ALA 54 ASP 55 LEU 56 GLN 57 SER 58 VAL 59 ILE 60 SER 61 VAL 62 LEU 63 THR 64 ALA 65 LYS 66 GLY 67 LYS 68 GLU 69 ALA 70 GLY 71 PRO 72 GLN 73 GLY 74 ARG 75 ASN 76 LYS 77 PHE 78 ILE 79 LEU 80 LEU 81 SER 82 GLY 83 ASP 84 THR 85 SER 86 ALA 87 GLU 88 GLU 89 GLU 90 ASN 91 LEU 92 TYR 93 PHE 94 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 5950.556 _Mol_thiol_state 'not present' _Details . _Residue_count 56 _Mol_residue_sequence ; GAQAGAANRSLTEGFVLDTM NDSLSKILVDISFSGLEDED LGMGNISWSQFIPEAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 568 GLY 2 569 ALA 3 570 GLN 4 571 ALA 5 572 GLY 6 573 ALA 7 574 ALA 8 575 ASN 9 576 ARG 10 577 SER 11 578 LEU 12 579 THR 13 580 GLU 14 581 GLY 15 582 PHE 16 583 VAL 17 584 LEU 18 585 ASP 19 586 THR 20 587 MET 21 588 ASN 22 589 ASP 23 590 SER 24 591 LEU 25 592 SER 26 593 LYS 27 594 ILE 28 595 LEU 29 596 VAL 30 597 ASP 31 598 ILE 32 599 SER 33 600 PHE 34 601 SER 35 602 GLY 36 603 LEU 37 604 GLU 38 605 ASP 39 606 GLU 40 607 ASP 41 608 LEU 42 609 GLY 43 610 MET 44 611 GLY 45 612 ASN 46 613 ILE 47 614 SER 48 615 TRP 49 616 SER 50 617 GLN 51 618 PHE 52 619 ILE 53 620 PRO 54 621 GLU 55 622 ALA 56 623 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Zebrafish 7955 Eukaryota Metazoa Danio rerio 'foxm1, foxm1l' $entity_2 Zebrafish 7955 Eukaryota Metazoa Danio rerio 'foxm1, foxm1l' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . $entity_2 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 270 uM [U-13C; U-15N; U-2H] FoxM1 NRD, 270 uM [U-13C; U-15N; U-2H] FoxM1 TAD, 20 mM sodium phosphate, 100 mM potassium chloride, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 270 uM '[U-13C; U-15N; U-2H]' $entity_2 270 uM '[U-13C; U-15N; U-2H]' 'sodium phosphate' 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 270 uM [U-13C; U-15N] FoxM1 NRD, 270 uM [U-13C] FoxM1 TAD, 20 mM sodium phosphate, 100 mM potassium chloride, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 270 uM '[U-13C; U-15N]' $entity_2 270 uM [U-13C] 'sodium phosphate' 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 270 uM [U-13C; U-15N; U-2H] FoxM1 NRD, 270 uM [U-13C; U-15N; U-2H] FoxM1 TAD, 20 mM sodium phosphate, 100 mM potassium chloride, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 270 uM '[U-13C; U-15N; U-2H]' $entity_2 270 uM '[U-13C; U-15N; U-2H]' 'sodium phosphate' 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CS-ROSETTA _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA600 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_TROSY-HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCO _Sample_label $sample_2 save_ save_TROSY-HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HN(CA)CO _Sample_label $sample_2 save_ save_TROSY-HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCA _Sample_label $sample_2 save_ save_TROSY-HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HN(CO)CA _Sample_label $sample_2 save_ save_TROSY-HNCB_5 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCB _Sample_label $sample_2 save_ save_isotopomer-selective_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotopomer-selective TOCSY' _Sample_label $sample_1 save_ save_NOESY_CM-NHN_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY CM-NHN' _Sample_label $sample_3 save_ save_NOESY_HNHAro-CMHM_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY HNHAro-CMHM' _Sample_label $sample_3 save_ save_NOESY_N-NHN_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY N-NHN' _Sample_label $sample_3 save_ save_NOESY_HN-NHN_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY HN-NHN' _Sample_label $sample_3 save_ save_methyl-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name methyl-HSQC _Sample_label $sample_3 save_ save_HMQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC _Sample_label $sample_3 save_ save_TROSY-HN(COCA)CB_13 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HN(COCA)CB _Sample_label $sample_2 save_ save_NOESY_HM-CMHM_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY HM-CMHM' _Sample_label $sample_3 save_ save_NOESY_CM-CMHM_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY CM-CMHM' _Sample_label $sample_3 save_ save_TROSY-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HSQC _Sample_label $sample_2 save_ save_Dnh_(NH)_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'Dnh (NH)' _Sample_label $sample_2 save_ save_DNC_(NCO)_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'DNC (NCO)' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.3 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 2 'methyl protons' ppm 0.000 internal indirect . . . 0.153506088 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label TROSY-HNCO TROSY-HN(CA)CO TROSY-HNCA TROSY-HN(CO)CA TROSY-HNCB 'isotopomer-selective TOCSY' 'NOESY CM-NHN' 'NOESY HNHAro-CMHM' 'NOESY N-NHN' 'NOESY HN-NHN' methyl-HSQC HMQC TROSY-HN(COCA)CB 'NOESY HM-CMHM' 'NOESY CM-CMHM' TROSY-HSQC 'Dnh (NH)' 'DNC (NCO)' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 32 32 GLY H H 8.270 . 1 2 32 32 GLY CA C 44.680 . 1 3 32 32 GLY N N 107.870 . 1 4 33 33 ILE C C 175.110 . 1 5 33 33 ILE CA C 60.910 . 1 6 33 33 ILE CB C 37.310 . 1 7 34 34 ARG H H 8.030 . 1 8 34 34 ARG C C 176.660 . 1 9 34 34 ARG CA C 54.070 . 1 10 34 34 ARG CB C 31.718 . 1 11 34 34 ARG N N 125.710 . 1 12 35 35 VAL H H 8.790 . 1 13 35 35 VAL C C 175.190 . 1 14 35 35 VAL CA C 60.710 . 1 15 35 35 VAL CB C 33.420 . 1 16 35 35 VAL N N 118.600 . 1 17 36 36 MET H H 9.210 . 1 18 36 36 MET C C 175.010 . 1 19 36 36 MET CA C 53.630 . 1 20 36 36 MET CB C 35.740 . 1 21 36 36 MET N N 124.740 . 1 22 37 37 ASP H H 9.000 . 1 23 37 37 ASP C C 175.470 . 1 24 37 37 ASP CA C 55.150 . 1 25 37 37 ASP CB C 38.890 . 1 26 37 37 ASP N N 125.300 . 1 27 38 38 HIS H H 7.940 . 1 28 38 38 HIS CA C 55.960 . 1 29 38 38 HIS N N 125.450 . 1 30 39 39 PRO C C 177.720 . 1 31 39 39 PRO CA C 64.420 . 1 32 39 39 PRO CB C 31.870 . 1 33 40 40 THR H H 9.370 . 1 34 40 40 THR C C 176.430 . 1 35 40 40 THR CA C 61.680 . 1 36 40 40 THR CB C 69.220 . 1 37 40 40 THR N N 109.340 . 1 38 41 41 MET H H 8.170 . 1 39 41 41 MET CA C 56.410 . 1 40 41 41 MET N N 123.140 . 1 41 42 42 PRO CA C 64.270 . 1 42 42 42 PRO CB C 31.000 . 1 43 43 43 ASP H H 7.800 . 1 44 43 43 ASP C C 175.780 . 1 45 43 43 ASP CA C 52.080 . 1 46 43 43 ASP CB C 40.620 . 1 47 43 43 ASP N N 114.270 . 1 48 44 44 THR H H 7.580 . 1 49 44 44 THR CA C 62.520 . 1 50 44 44 THR CB C 71.210 . 1 51 44 44 THR N N 116.370 . 1 52 45 45 GLN H H 8.860 . 1 53 45 45 GLN C C 173.570 . 1 54 45 45 GLN CA C 54.940 . 1 55 45 45 GLN CB C 32.130 . 1 56 45 45 GLN N N 126.110 . 1 57 46 46 VAL H H 9.550 . 1 58 46 46 VAL C C 173.680 . 1 59 46 46 VAL CA C 61.570 . 1 60 46 46 VAL CB C 32.290 . 1 61 46 46 VAL N N 124.250 . 1 62 47 47 VAL H H 9.560 . 1 63 47 47 VAL C C 173.980 . 1 64 47 47 VAL CA C 60.030 . 1 65 47 47 VAL CB C 33.450 . 1 66 47 47 VAL N N 128.510 . 1 67 48 48 VAL H H 8.940 . 1 68 48 48 VAL C C 175.990 . 1 69 48 48 VAL CA C 61.160 . 1 70 48 48 VAL CB C 31.710 . 1 71 48 48 VAL N N 126.790 . 1 72 49 49 ILE H H 8.920 . 1 73 49 49 ILE CA C 57.760 . 1 74 49 49 ILE N N 127.680 . 1 75 50 50 PRO C C 176.690 . 1 76 50 50 PRO CA C 62.780 . 1 77 50 50 PRO CB C 31.240 . 1 78 51 51 LYS H H 8.350 . 1 79 51 51 LYS C C 176.110 . 1 80 51 51 LYS CA C 55.970 . 1 81 51 51 LYS CB C 29.630 . 1 82 51 51 LYS N N 121.390 . 1 83 52 52 SER H H 8.350 . 1 84 52 52 SER C C 174.620 . 1 85 52 52 SER CA C 58.170 . 1 86 52 52 SER CB C 62.550 . 1 87 52 52 SER N N 119.110 . 1 88 53 53 ALA H H 7.530 . 1 89 53 53 ALA CA C 51.444 . 1 90 53 53 ALA CB C 18.920 . 1 91 53 53 ALA N N 124.880 . 1 92 54 54 ASP H H 8.410 . 1 93 54 54 ASP C C 176.190 . 1 94 54 54 ASP CA C 53.190 . 1 95 54 54 ASP CB C 40.790 . 1 96 54 54 ASP N N 120.930 . 1 97 55 55 LEU H H 8.540 . 1 98 55 55 LEU CA C 58.090 . 1 99 55 55 LEU CB C 40.760 . 1 100 55 55 LEU N N 129.010 . 1 101 56 56 GLN H H 8.290 . 1 102 56 56 GLN C C 179.050 . 1 103 56 56 GLN CA C 58.920 . 1 104 56 56 GLN CB C 26.800 . 1 105 56 56 GLN N N 116.780 . 1 106 57 57 SER H H 7.810 . 1 107 57 57 SER C C 176.670 . 1 108 57 57 SER CA C 61.350 . 1 109 57 57 SER CB C 62.010 . 1 110 57 57 SER N N 116.610 . 1 111 58 58 VAL H H 7.710 . 1 112 58 58 VAL C C 177.690 . 1 113 58 58 VAL CA C 66.370 . 1 114 58 58 VAL CB C 30.560 . 1 115 58 58 VAL N N 122.230 . 1 116 59 59 ILE H H 8.530 . 1 117 59 59 ILE C C 179.300 . 1 118 59 59 ILE CA C 65.590 . 1 119 59 59 ILE CB C 36.360 . 1 120 59 59 ILE N N 119.830 . 1 121 60 60 SER H H 8.090 . 1 122 60 60 SER C C 177.240 . 1 123 60 60 SER CA C 62.140 . 1 124 60 60 SER N N 118.420 . 1 125 61 61 VAL H H 7.650 . 1 126 61 61 VAL CA C 65.890 . 1 127 61 61 VAL CB C 30.870 . 1 128 61 61 VAL N N 123.050 . 1 129 62 62 LEU H H 8.340 . 1 130 62 62 LEU CA C 55.440 . 1 131 62 62 LEU CB C 39.440 . 1 132 62 62 LEU N N 119.730 . 1 133 63 63 THR H H 8.390 . 1 134 63 63 THR C C 175.320 . 1 135 63 63 THR CA C 67.330 . 1 136 63 63 THR CB C 68.100 . 1 137 63 63 THR N N 116.590 . 1 138 64 64 ALA H H 7.050 . 1 139 64 64 ALA C C 180.520 . 1 140 64 64 ALA CA C 54.710 . 1 141 64 64 ALA CB C 17.020 . 1 142 64 64 ALA N N 122.450 . 1 143 65 65 LYS H H 7.920 . 1 144 65 65 LYS C C 180.320 . 1 145 65 65 LYS CA C 58.680 . 1 146 65 65 LYS CB C 31.570 . 1 147 65 65 LYS N N 119.130 . 1 148 66 66 GLY H H 9.280 . 1 149 66 66 GLY C C 176.160 . 1 150 66 66 GLY CA C 46.760 . 1 151 66 66 GLY N N 109.500 . 1 152 67 67 LYS H H 8.180 . 1 153 67 67 LYS C C 179.980 . 1 154 67 67 LYS CA C 58.960 . 1 155 67 67 LYS CB C 31.320 . 1 156 67 67 LYS N N 119.760 . 1 157 68 68 GLU H H 7.720 . 1 158 68 68 GLU C C 177.910 . 1 159 68 68 GLU CA C 58.040 . 1 160 68 68 GLU CB C 28.770 . 1 161 68 68 GLU N N 119.370 . 1 162 69 69 ALA H H 7.820 . 1 163 69 69 ALA C C 179.886 . 1 164 69 69 ALA CA C 53.770 . 1 165 69 69 ALA CB C 18.200 . 1 166 69 69 ALA N N 123.120 . 1 167 70 70 GLY H H 7.680 . 1 168 70 70 GLY CA C 44.300 . 1 169 70 70 GLY N N 103.250 . 1 170 71 71 PRO C C 177.950 . 1 171 71 71 PRO CA C 64.620 . 1 172 71 71 PRO CB C 31.380 . 1 173 72 72 GLN H H 8.630 . 1 174 72 72 GLN C C 176.090 . 1 175 72 72 GLN CA C 55.270 . 1 176 72 72 GLN CB C 27.700 . 1 177 72 72 GLN N N 115.870 . 1 178 73 73 GLY H H 7.250 . 1 179 73 73 GLY C C 172.720 . 1 180 73 73 GLY CA C 43.110 . 1 181 73 73 GLY N N 108.960 . 1 182 74 74 ARG H H 8.380 . 1 183 74 74 ARG C C 173.380 . 1 184 74 74 ARG CA C 55.110 . 1 185 74 74 ARG CB C 26.540 . 1 186 74 74 ARG N N 119.030 . 1 187 75 75 ASN H H 7.290 . 1 188 75 75 ASN CA C 51.740 . 1 189 75 75 ASN CB C 39.760 . 1 190 75 75 ASN N N 119.600 . 1 191 76 76 LYS H H 8.010 . 1 192 76 76 LYS C C 174.420 . 1 193 76 76 LYS CA C 54.330 . 1 194 76 76 LYS CB C 33.700 . 1 195 76 76 LYS N N 123.220 . 1 196 77 77 PHE H H 8.980 . 1 197 77 77 PHE C C 174.960 . 1 198 77 77 PHE CA C 55.400 . 1 199 77 77 PHE CB C 42.190 . 1 200 77 77 PHE N N 118.700 . 1 201 78 78 ILE H H 9.060 . 1 202 78 78 ILE C C 174.040 . 1 203 78 78 ILE CA C 59.890 . 1 204 78 78 ILE N N 125.200 . 1 205 79 79 LEU H H 9.600 . 1 206 79 79 LEU C C 175.390 . 1 207 79 79 LEU CA C 53.900 . 1 208 79 79 LEU CB C 41.160 . 1 209 79 79 LEU N N 128.200 . 1 210 80 80 LEU H H 8.950 . 1 211 80 80 LEU C C 175.530 . 1 212 80 80 LEU CA C 52.720 . 1 213 80 80 LEU CB C 43.640 . 1 214 80 80 LEU N N 123.340 . 1 215 81 81 SER H H 8.660 . 1 216 81 81 SER C C 175.170 . 1 217 81 81 SER CA C 56.870 . 1 218 81 81 SER CB C 63.840 . 1 219 81 81 SER N N 116.790 . 1 220 82 82 GLY H H 8.350 . 1 221 82 82 GLY CA C 44.660 . 1 222 82 82 GLY N N 112.380 . 1 223 83 83 ASP H H 8.250 . 1 224 83 83 ASP CA C 53.510 . 1 225 83 83 ASP CB C 41.360 . 1 226 83 83 ASP N N 120.450 . 1 227 84 84 THR H H 8.190 . 1 228 84 84 THR CA C 61.620 . 1 229 84 84 THR CB C 69.240 . 1 230 84 84 THR N N 114.870 . 1 231 85 85 SER H H 8.400 . 1 232 85 85 SER CA C 58.480 . 1 233 85 85 SER CB C 63.460 . 1 234 85 85 SER N N 118.670 . 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label TROSY-HNCO TROSY-HN(CA)CO TROSY-HNCA TROSY-HN(CO)CA TROSY-HNCB 'isotopomer-selective TOCSY' 'NOESY CM-NHN' 'NOESY HNHAro-CMHM' 'NOESY N-NHN' 'NOESY HN-NHN' methyl-HSQC HMQC TROSY-HN(COCA)CB 'NOESY HM-CMHM' 'NOESY CM-CMHM' TROSY-HSQC 'Dnh (NH)' 'DNC (NCO)' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 569 2 ALA H H 8.180 . 1 2 569 2 ALA CA C 52.090 . 1 3 569 2 ALA CB C 18.540 . 1 4 569 2 ALA N N 126.410 . 1 5 570 3 GLN H H 8.440 . 1 6 570 3 GLN C C 174.560 . 1 7 570 3 GLN CA C 55.330 . 1 8 570 3 GLN CB C 28.650 . 1 9 570 3 GLN N N 120.460 . 1 10 571 4 ALA H H 8.370 . 1 11 571 4 ALA CA C 52.260 . 1 12 571 4 ALA CB C 18.390 . 1 13 571 4 ALA N N 126.290 . 1 14 572 5 GLY H H 8.340 . 1 15 572 5 GLY C C 173.950 . 1 16 572 5 GLY CA C 44.530 . 1 17 572 5 GLY N N 109.020 . 1 18 573 6 ALA H H 8.050 . 1 19 573 6 ALA CA C 51.950 . 1 20 573 6 ALA N N 124.130 . 1 21 574 7 ALA C C 177.570 . 1 22 574 7 ALA CA C 52.140 . 1 23 574 7 ALA CB C 18.340 . 1 24 575 8 ASN H H 8.260 . 1 25 575 8 ASN CA C 52.840 . 1 26 575 8 ASN CB C 38.250 . 1 27 575 8 ASN N N 117.860 . 1 28 576 9 ARG H H 8.130 . 1 29 576 9 ARG CA C 55.540 . 1 30 576 9 ARG CB C 30.180 . 1 31 576 9 ARG N N 121.700 . 1 32 577 10 SER H H 8.470 . 1 33 577 10 SER C C 174.970 . 1 34 577 10 SER CA C 57.800 . 1 35 577 10 SER CB C 63.480 . 1 36 577 10 SER N N 118.150 . 1 37 578 11 LEU H H 8.100 . 1 38 578 11 LEU C C 176.550 . 1 39 578 11 LEU CA C 53.880 . 1 40 578 11 LEU N N 124.110 . 1 41 579 12 THR H H 8.000 . 1 42 579 12 THR N N 114.170 . 1 43 580 13 GLU CA C 51.980 . 1 44 581 14 GLY H H 8.110 . 1 45 581 14 GLY CA C 43.970 . 1 46 581 14 GLY N N 108.390 . 1 47 582 15 PHE H H 8.460 . 1 48 582 15 PHE C C 175.070 . 1 49 582 15 PHE CA C 56.110 . 1 50 582 15 PHE CB C 43.490 . 1 51 582 15 PHE N N 117.350 . 1 52 583 16 VAL H H 9.430 . 1 53 583 16 VAL C C 174.780 . 1 54 583 16 VAL CA C 60.060 . 1 55 583 16 VAL CB C 33.140 . 1 56 583 16 VAL N N 119.540 . 1 57 584 17 LEU H H 9.650 . 1 58 584 17 LEU C C 174.100 . 1 59 584 17 LEU CA C 52.760 . 1 60 584 17 LEU CB C 43.730 . 1 61 584 17 LEU N N 133.000 . 1 62 585 18 ASP H H 9.070 . 1 63 585 18 ASP C C 177.620 . 1 64 585 18 ASP CA C 52.120 . 1 65 585 18 ASP CB C 40.730 . 1 66 585 18 ASP N N 127.950 . 1 67 586 19 THR H H 7.930 . 1 68 586 19 THR C C 175.600 . 1 69 586 19 THR CA C 64.370 . 1 70 586 19 THR CB C 68.530 . 1 71 586 19 THR N N 113.770 . 1 72 587 20 MET H H 8.570 . 1 73 587 20 MET C C 177.850 . 1 74 587 20 MET CA C 55.870 . 1 75 587 20 MET CB C 32.160 . 1 76 587 20 MET N N 120.640 . 1 77 588 21 ASN H H 7.330 . 1 78 588 21 ASN C C 174.030 . 1 79 588 21 ASN CA C 51.890 . 1 80 588 21 ASN CB C 38.630 . 1 81 588 21 ASN N N 115.470 . 1 82 589 22 ASP H H 7.610 . 1 83 589 22 ASP C C 173.950 . 1 84 589 22 ASP CA C 55.200 . 1 85 589 22 ASP CB C 38.690 . 1 86 589 22 ASP N N 118.160 . 1 87 590 23 SER H H 8.100 . 1 88 590 23 SER C C 172.330 . 1 89 590 23 SER CA C 56.280 . 1 90 590 23 SER CB C 66.120 . 1 91 590 23 SER N N 111.880 . 1 92 591 24 LEU H H 8.520 . 1 93 591 24 LEU CA C 53.570 . 1 94 591 24 LEU CB C 43.980 . 1 95 591 24 LEU N N 126.820 . 1 96 592 25 SER H H 8.620 . 1 97 592 25 SER N N 120.420 . 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details "We used RASREC-Rosetta's internal refinement and Rosetta's relax protocol to re-refine the final models." _Experiment_label 'NOESY CM-CMHM' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-methyl 2 C C-methyl 3 C C-methyl stop_ _Sample_label $sample_3 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 30608 >> _Spectral_peak_list.ID 1 >> _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.Experiment_ID 15 >> _Spectral_peak_list.Experiment_name 'NOESY CM-CMHM' >> _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 "We used RASREC-Rosetta's internal refinement and Rosetta's relax protocol to re-refine the final models." >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 w3 >> V35CG2-CG2-QG2 20.207 20.207 0.603 >>V35CG2-V47CG2-QG2 20.201 21.008 0.958 >> V46CG2-CG2-QG2 20.774 20.768 0.896 >>V47CG1-V35CG2-QG2 20.986 20.186 0.601 >> V47CG2-CG2-QG2 21.013 21.012 0.959 >>V47CG2-L62CD2-QD2 21.006 19.661 0.113 >>V47CG2-L79CD2-QD2 21.016 24.303 0.584 >> V48CG2-CG2-QG2 20.263 20.264 0.712 >> L55CD2-CD2-QD2 24.156 24.148 0.512 >> V58CG2-CG2-QG2 21.992 21.991 0.888 >> V61CG2-CG2-QG2 21.660 21.659 0.959 >>L62CD2-V47CG2-QG2 19.681 21.004 0.958 >> L62CD2-CD2-QD2 19.661 19.661 0.112 >>L62CD2-L79CD2-QD2 19.669 24.410 0.587 >>L62CD2-L584CD2-QD2 19.725 26.889 0.794 >>L79CD2-V46CG2-QG2 24.322 20.727 0.888 >>L79CD2-V47CG2-QG2 24.340 21.014 0.959 >>L79CD2-L62CD2-QD2 24.337 19.735 0.111 >> L79CD2-CD2-QD2 24.305 24.303 0.585 >>L79CD2-L584CD2-QD2 24.255 26.899 0.790 >> L80CD2-CD2-QD2 23.059 23.043 0.739 >> L578CD2-CD2-QD2 22.689 22.685 0.630 >> V583CG2-CG2-QG2 20.589 20.591 0.734 >>L584CD2-L62CD2-QD2 26.839 19.651 0.111 >>L584CD2-L79CD2-QD2 26.873 24.298 0.586 >> L584CD2-CD2-QD2 26.908 26.912 0.793 >> L591CD2-CD2-QD2 24.969 24.966 0.485 >>L591CD2-L608CD2-QD2 24.969 22.719 0.795 >>L608CD2-L591CD2-QD2 22.726 24.966 0.485 >> L608CD2-CD2-QD2 22.738 22.726 0.793 >>; >> >> 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-methyl . . 16 ppm . . . 4.696 . . 30608 1 >> 2 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 1 >> 3 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details 'We used RASREC-Rosetta to calculate the structural ensemble.' _Experiment_label 'NOESY CM-NHN' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N 3 C C-methyl stop_ _Sample_label $sample_3 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 30608 >> _Spectral_peak_list.ID 2 >> _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.Experiment_ID 7 >> _Spectral_peak_list.Experiment_name 'NOESY CM-NHN' >> _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 'We used RASREC-Rosetta to calculate the structural ensemble.' >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 w3 >> V35CG2-R34N-H 20.287 125.625 8.043 >> V35CG2-N-H 20.244 122.582 8.441 >> V35CG2-M36N-H 20.197 124.711 9.209 >> V46CG2-M36N-H 20.857 124.688 9.212 >> V46CG2-H38N-H 20.754 125.387 7.947 >> V46CG2-Q45N-H 20.856 126.081 8.862 >> V46CG2-N-H 20.799 124.184 9.547 >> V47CG2-N-H 20.992 128.453 9.560 >> V48CG2-N-H 20.262 126.704 8.945 >> V58CG2-D54N-H 21.982 120.938 8.421 >> V58CG2-N-H 21.988 122.266 7.716 >> V58CG2-I59N-H 21.963 119.841 8.537 >> V61CD2-N-H 21.671 123.049 7.644 >> V61CG2-L62N-H 21.678 119.640 8.341 >> L62CD2-N-H 19.675 119.663 8.342 >> L79CD2-V47N-H 24.316 128.348 9.563 >> L79CD2-N-H 24.370 128.029 9.604 >> L80CD2-N-H 23.064 123.413 8.962 >> V583CG2-N-H 20.612 119.500 9.424 >> V583CG2-L584N-H 20.594 133.006 9.657 >> L584CD2-L62N-H 26.880 119.600 8.338 >> L584CD2-N-H 26.859 133.031 9.641 >> L608CD2-N-H 22.679 122.294 8.109 >>; >> >> 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 . . 16 ppm . . . 4.696 . . 30608 2 >> 2 . . N 15 N . . 30 ppm . . . 119 . . 30608 2 >> 3 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details . _Experiment_label TROSY-HNCO _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 C CO 3 N N stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 30608 >> _Spectral_peak_list.ID 3 >> _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.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name TROSY-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 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 >> F21N-P20C-F21H 119.897 176.416 8.004 >> A22N-F21C-A22H 125.715 175.460 8.099 >> K23N-A22C-K23H 121.121 177.225 8.215 >> S24N-K23C-S24H 116.906 176.363 8.319 >> T25N-S24C-T25H 115.976 174.929 8.133 >> A26N-T25C-A26H 126.158 174.392 8.147 >> A26N-T25C-A26H 126.301 175.508 8.140 >> R27N-A26C-R27H 120.134 177.579 8.234 >> S28N-R27C-S28H 116.351 175.990 8.096 >> F29N-S28C-F29H 121.709 174.122 8.012 >> D31N-P30CO-D31H 118.828 176.111 8.294 >> G32N-D31C-G32H 107.857 176.483 8.282 >> R34N-I33C-R34H 125.624 175.111 8.035 >> V35N-R34C-V35H 118.604 176.661 8.794 >> M36N-V35C-M36H 124.652 175.191 9.206 >> D37N-M36C-D37H 125.205 175.013 9.009 >> H38N-D37C-H38H 125.474 175.468 7.954 >> T40N-P39C-T40H 109.304 177.721 9.373 >> M41N-T40C-M41H 123.259 176.431 8.158 >> D43N-C-H 114.231 174.693 7.807 >> T44N-D43C-T44H 116.328 176.865 7.588 >> V46N-Q45C-V46H 124.188 173.571 9.553 >> V47N-V46C-V47H 128.416 173.680 9.560 >> V48N-V47C-V48H 126.694 173.977 8.950 >> I49N-V48C-I49H 127.613 175.993 8.921 >> K51N-P50C-K51H 121.267 176.689 8.347 >> S52N-K51C-S52H 119.117 176.109 8.364 >> A53N-S52C-A53H 124.808 174.622 7.544 >> L55N-D54C-L55H 128.805 176.191 8.536 >> S57N-Q56C-S57H 116.550 179.053 7.816 >> V58N-S57C-V58H 122.122 176.673 7.718 >> I59N-V58C-I59H 119.733 177.689 8.528 >> S60N-I59C-S60H 118.375 179.304 8.095 >> V61N-S60C-V61H 122.955 177.243 7.659 >> L62N-V61C-L62H 119.608 178.795 8.336 >> A64N-T63C-A64H 122.423 175.318 7.056 >> K65N-A64C-K65H 119.057 180.520 7.941 >> G66N-K65C-G66H 109.406 180.316 9.279 >> K67N-G66C-K67H 119.680 176.160 8.183 >> E68N-K67C-E68H 119.251 179.977 7.727 >> A69N-E68C-A69H 123.074 177.907 7.822 >> G70N-A69C-G70H 103.218 179.886 7.681 >> Q72N-P71C-Q72H 115.821 177.950 8.638 >> G73N-Q72C-G73H 108.852 176.091 7.258 >> R74N-G73C-R74H 118.961 172.722 8.377 >> N75N-R74C-N75H 119.520 173.382 7.301 >> F77N-K76C-F77H 118.659 174.420 8.984 >> I78N-F77C-I78H 125.101 174.962 9.067 >> L79N-I78C-L79H 128.109 174.040 9.607 >> L80N-L79C-L80H 123.140 175.387 8.948 >> S81N-L80C-S81H 116.657 175.528 8.656 >> G82N-S81C-G82H 112.316 175.174 8.349 >> E87N-A86C-E87H 119.408 176.168 8.294 >> L91N-N90C-L91H 122.249 174.955 7.955 >> L91N-N90CO-L91H 121.781 174.989 7.942 >>A571N-Q570C-A571H 126.115 174.564 8.362 >>A573N-G572C-A573H 124.069 173.949 8.061 >>N575N-A574C-N575H 117.815 177.566 8.254 >> S577N-C-H 118.157 176.575 8.475 >>L578N-S577C-L578H 124.032 173.374 8.102 >>T579N-L578C-T579H 114.175 176.546 8.001 >>V583N-F582C-V583H 119.611 175.067 9.438 >>L584N-V583C-L584H 132.922 174.776 9.664 >>D585N-L584C-D585H 127.859 174.098 9.078 >>T586N-D585C-T586H 113.731 177.620 7.935 >>M587N-T586C-M587H 120.524 175.601 8.576 >>N588N-M587C-N588H 115.391 177.848 7.336 >>D589N-N588C-D589H 118.045 174.026 7.624 >>S590N-D589C-S590H 111.821 173.951 8.101 >>L591N-S590C-L591H 126.696 172.328 8.513 >>F600N-S599C-F600H 124.286 174.842 8.244 >>E606N-D605C-E606H 121.956 175.994 8.391 >>L608N-D607C-L608H 122.617 175.678 8.083 >>E621N-P620CO-E621H 121.521 175.999 8.514 >>K623N-A622C-K623H 126.755 176.517 7.864 >>; >> >> 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 . . 13.9 ppm . . . 4.7 . . 30608 3 >> 2 . . C 13 CO . . 14 ppm . . . 173.5 . . 30608 3 >> 3 . . N 15 N . . 35 ppm . . . 117 . . 30608 3 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_4 _Saveframe_category spectral_peak_list _Details . _Experiment_label 'NOESY HNHAro-CMHM' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 C C-methyl 3 H H-methyl stop_ _Sample_label $sample_3 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 30608 >> _Spectral_peak_list.ID 4 >> _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.Experiment_ID 8 >> _Spectral_peak_list.Experiment_name 'NOESY HNHAro-CMHM' >> _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 >> R34H-V35CG2-QG2 8.044 20.222 0.600 >> V35H-CG2-QG2 8.448 20.198 0.601 >> M36H-V46CG2-QG2 9.216 20.734 0.890 >> H38H-V46CG2-QG2 7.957 20.777 0.891 >> V46H-CG2-QG2 9.550 20.761 0.893 >> V47H-CG2-QG2 9.563 21.006 0.955 >> V48H-CG2-QG2 8.941 20.262 0.710 >> V48H-L79CD2-QD2 8.973 24.279 0.581 >> L55H-CD2-QD2 8.540 24.151 0.519 >> Q56H-L55CD2-QD2 8.287 24.180 0.520 >> V58H-CG2-QG2 7.711 22.007 0.886 >> S60H-V58CG2-QG2 8.095 21.966 0.886 >> S60H-V61CG2-QG2 8.080 21.685 0.958 >> V61H-CG2-QG2 7.639 21.668 0.957 >> L62H-V61CG2-QG2 8.346 21.670 0.958 >> L62H-CD2-QD2 8.351 19.661 0.112 >> L62H-L584CD2-QD2 8.378 26.902 0.789 >> L79H-CD2-QD2 9.586 24.344 0.585 >> V583H-CG2-QG2 9.421 20.578 0.733 >>L584H-V583CG2-QG2 9.652 20.605 0.732 >> L591H-CD2-QD2 8.577 24.955 0.486 >> L608H-CD2-QD2 8.106 22.710 0.794 >>; >> >> 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 . . 16 ppm . . . 4.696 . . 30608 4 >> 2 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 4 >> 3 . . H 1 H-methyl . . 16 ppm . . . 4.696 . . 30608 4 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_5 _Saveframe_category spectral_peak_list _Details . _Experiment_label 'NOESY HM-CMHM' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-methyl 2 C C-methyl 3 H H-methyl stop_ _Sample_label $sample_3 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_5 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_5 >> _Spectral_peak_list.Entry_ID 30608 >> _Spectral_peak_list.ID 5 >> _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.Experiment_ID 14 >> _Spectral_peak_list.Experiment_name 'NOESY HM-CMHM' >> _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 >> V35QG2-CG2-QG2 0.603 20.220 0.602 >>V35QG2-V47CG2-QG2 0.595 21.024 0.958 >>V35QG2-V61CG2-QG2 0.611 21.677 0.957 >>V35QG2-L62CD2-QD2 0.598 19.685 0.113 >> V46QG2-CG2-QG2 0.895 20.778 0.895 >>V47QG2-V35CG2-QG2 0.961 20.210 0.604 >> V47QG2-CG2-QG2 0.959 21.023 0.958 >>V47QG2-L62CD2-QD2 0.960 19.654 0.113 >>V47QG2-L79CD2-QD2 0.959 24.324 0.584 >> L55QD2-CD2-QD2 0.511 24.161 0.511 >> V58QG2-CG2-QG2 0.889 22.005 0.888 >>V58QG2-V61CG2-QG2 0.884 21.677 0.958 >>V61QG2-V58CG2-QG2 0.965 21.952 0.888 >> V61QG2-CG2-QG2 0.959 21.674 0.958 >>L62QD2-V35CG2-QG2 0.110 20.189 0.601 >>L62QD2-V47CG2-QG2 0.112 21.036 0.958 >>L62QD2-V58CG2-QG2 0.103 22.069 0.883 >>L62QD2-V61CG2-QG2 0.112 21.794 0.952 >> L62QD2-CD2-QD2 0.112 19.661 0.112 >>L62QD2-L79CD2-QD2 0.115 24.326 0.587 >>L62QD2-L584CD2-QD2 0.119 26.918 0.791 >> L79QD2-CD2-QD2 0.586 24.318 0.585 >>L79QD2-L584CD2-QD2 0.581 26.925 0.792 >> L578QD2-CD2-QD2 0.629 22.688 0.628 >> V583QG2-CG2-QG2 0.733 20.559 0.732 >>L584QD2-L62CD2-QD2 0.798 19.644 0.113 >>L584QD2-L79CD2-QD2 0.785 24.325 0.585 >> L584QD2-CD2-QD2 0.797 26.925 0.792 >> L591QD2-CD2-QD2 0.485 24.980 0.484 >>L591QD2-L608CD2-QD2 0.488 22.732 0.793 >>L608QD2-L591CD2-QD2 0.795 24.982 0.485 >> L608QD2-CD2-QD2 0.793 22.743 0.792 >>; >> >> 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-methyl . . 16 ppm . . . 4.696 . . 30608 5 >> 2 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 5 >> 3 . . H 1 H-methyl . . 3 ppm . . . 4.696 . . 30608 5 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_6 _Saveframe_category spectral_peak_list _Details . _Experiment_label TROSY-HNCA _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 C CA 3 N N stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_6 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_6 >> _Spectral_peak_list.Entry_ID 30608 >> _Spectral_peak_list.ID 6 >> _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.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name TROSY-HNCA >> _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 >> >> >> F21N-P20CA-F21H 119.954 62.990 8.011 >> F21N-CA-H 119.925 57.347 8.008 >> A22N-F21CA-A22H 125.676 57.258 8.097 >> A22N-CA-H 125.818 51.681 8.099 >> K23N-A22CA-K23H 121.361 51.586 8.210 >> K23N-CA-H 121.286 56.236 8.213 >> S24N-K23CA-S24H 117.178 55.947 8.315 >> S24N-CA-H 117.197 58.160 8.313 >> T25N-S24CA-T25H 116.183 58.041 8.119 >> T25N-CA-H 116.028 61.661 8.125 >> A26N-T25CA-A26H 126.266 61.685 8.141 >> A26N-CA-H 126.248 52.163 8.139 >> R27N-A26CA-R27H 120.117 52.085 8.232 >> R27N-CA-H 120.172 55.501 8.235 >> S28N-R27CA-S28H 116.697 55.472 8.094 >> S28N-CA-H 116.502 58.149 8.096 >> F29N-S28CA-F29H 121.937 58.164 8.006 >> F29N-CA-H 121.853 55.488 8.005 >> D31N-CA-H 118.932 54.680 8.299 >> G32N-D31CA-G32H 107.896 54.644 8.270 >> G32N-CA-H 107.981 44.679 8.277 >> R34N-I33CA-R34H 125.745 60.906 8.023 >> R34N-CA-H 125.814 54.276 8.027 >> M36N-V35CA-M36H 124.777 60.697 9.205 >> M36N-CA-H 124.769 53.589 9.202 >> D37N-M36CA-D37H 125.345 53.601 8.998 >> D37N-CA-H 125.316 55.117 9.000 >> H38N-D37CA-H38H 125.272 55.112 7.943 >> H38N-CA-H 125.508 55.959 7.943 >> T40N-CA-H 109.466 61.583 9.364 >> M41N-CA-H 123.219 56.408 8.164 >> D43N-CA-H 114.338 51.974 7.798 >> T44N-CA-H 116.436 62.565 7.582 >> Q45N-T44CA-Q45H 126.040 62.567 8.857 >> Q45N-CA-H 126.149 54.896 8.857 >> V46N-Q45CA-V46H 124.308 54.890 9.547 >> V46N-CA-H 124.281 61.610 9.545 >> V47N-V46C-V47H 128.626 61.624 9.555 >> V47N-CA-H 128.544 60.037 9.553 >> V48N-V47CA-V48H 126.907 60.030 8.941 >> V48N-CA-H 126.843 61.191 8.943 >> I49N-CA-H 127.709 57.764 8.914 >> K51N-P50CA-K51H 121.456 62.878 8.346 >> K51N-CA-H 121.489 55.966 8.345 >> S52N-K51CA-S52H 119.177 56.111 8.345 >> A53N-S52CA-A53H 124.842 58.236 7.528 >> A53N-CA-H 124.921 51.444 7.536 >> D54N-A53CA-D54H 120.874 51.423 8.402 >> D54N-CA-H 120.951 53.956 8.399 >> D54N-CA-H 120.814 52.885 8.403 >> L55N-D54CA-L55H 129.068 52.916 8.535 >> L55N-CA-H 129.070 58.140 8.532 >> Q56N-L55CA-Q56H 117.074 58.038 8.290 >> S57N-CA-H 116.660 61.406 7.810 >> V58N-S57CA-V58H 122.195 61.374 7.714 >> V58N-CA-H 122.215 66.523 7.706 >> I59N-V58CA-I59H 119.913 66.360 8.523 >> S60N-I59CA-S60H 118.398 65.698 8.090 >> S60N-CA-H 118.411 62.186 8.089 >> V61N-CA-H 123.122 65.913 7.649 >> L62N-V61CA-L62H 119.690 66.039 8.329 >> L62N-CA-H 119.866 52.976 8.342 >> T63N-L62CA-T63H 116.580 56.629 8.385 >> A64N-CA-H 122.515 54.661 7.047 >> K65N-A64CA-K65H 119.281 54.699 7.915 >> K65N-CA-H 119.132 58.744 7.924 >> G66N-K65CA-G66H 109.538 58.672 9.280 >> G66N-CA-H 109.579 46.622 9.277 >> K67N-G66CA-K67H 119.841 46.623 8.182 >> K67N-CA-H 119.873 59.017 8.178 >> E68N-K67CA-E68H 119.366 58.886 7.718 >> E68N-CA-H 119.376 58.029 7.718 >> A69N-E68CA-A69H 123.172 58.040 7.817 >> A69N-C-H 123.141 53.713 7.815 >> G70N-A69CA-G70H 103.320 53.678 7.674 >> G70N-CA-H 103.337 44.301 7.675 >> Q72N-P71CA-Q72H 115.948 64.704 8.633 >> Q72N-CA-H 115.916 55.251 8.633 >> G73N-Q72CA-G73H 109.004 55.242 7.255 >> G73N-CA-H 108.991 42.947 7.254 >> R74N-G73CA-R74H 119.152 42.917 8.373 >> N75N-R74CA-N75H 119.694 55.052 7.292 >> N75N-CA-H 119.643 51.661 7.292 >> K76N-CA-H 123.254 54.305 8.010 >> F77N-K76CA-F77H 118.752 54.282 8.983 >> F77N-CA-H 118.797 55.371 8.981 >> I78N-F77CA-I78H 125.267 55.343 9.064 >> I78N-CA-H 125.158 59.923 9.062 >> L79N-I78CA-L79H 128.482 59.946 9.604 >> L79N-CA-H 128.176 53.839 9.606 >> L80N-L79CA-L80H 123.377 53.898 8.946 >> L80N-CA-H 123.385 52.670 8.945 >> S81N-CA-H 116.785 56.882 8.654 >> G82N-S81CA-G82H 112.396 56.864 8.344 >> G82N-CA-H 112.364 44.486 8.342 >> D83N-G82CA-D83H 120.376 44.504 8.245 >> D83N-CA-H 120.303 53.458 8.244 >> T84N-D83CA-T84H 114.931 53.450 8.184 >> T84N-CA-H 114.920 61.654 8.181 >> S85N-T84CA-S85H 118.697 61.673 8.392 >> S85N-CA-H 118.696 58.518 8.392 >> A86N-S85CA-A86H 125.934 58.486 8.295 >> A86N-CA-H 125.929 52.451 8.295 >> L91N-N90CA-L91H 122.135 52.917 7.946 >> L91N-CA-H 122.113 54.893 7.944 >> A569N-CA-H 126.474 52.054 8.179 >>Q570N-A569CA-Q570H 120.523 52.002 8.441 >> Q570N-CA-H 120.467 55.302 8.440 >>A571N-Q570CA-A571H 126.399 55.300 8.375 >> A571N-CA-H 126.331 52.198 8.375 >>G572N-A571CA-G572H 109.095 52.193 8.334 >> G572N-CA-H 109.010 44.428 8.333 >>A573N-G572CA-A573H 124.134 44.297 8.052 >> A573N-CA-H 124.201 51.955 8.055 >> A574N-CA-H 123.143 52.020 8.232 >>N575N-A574CA-N575H 117.898 52.043 8.253 >> N575N-CA-H 117.890 52.793 8.251 >>R576N-N575CA-R576H 121.729 52.777 8.136 >> R576N-CA-H 121.695 55.514 8.135 >> S577N-CA-H 118.161 57.818 8.465 >>L578N-S577CA-L578H 124.108 57.796 8.096 >> L578N-CA-H 124.172 53.876 8.103 >>G581N-E580CA-G581H 108.460 51.881 8.109 >> G581N-CA-H 108.363 43.707 8.115 >> F582N-CA-H 117.714 56.586 8.438 >> F582N-CA-H 117.311 55.779 8.462 >> V583N-CA-H 119.480 60.204 9.422 >>L584N-V583CA-L584H 133.046 60.029 9.653 >> L584N-CA-H 133.016 52.734 9.659 >>D585N-L584CA-D585H 127.990 52.681 9.073 >> D585N-CA-H 128.023 52.063 9.075 >>T586N-D585CA-T586H 113.777 52.051 7.924 >> T586N-CA-H 113.797 64.481 7.926 >> T586N-M587CA-H 121.379 63.883 8.506 >>M587N-T586CA-M587H 120.686 64.413 8.571 >> M587N-CA-H 120.937 55.916 8.574 >>N588N-M587CA-N588H 115.460 55.784 7.333 >> N588N-CA-H 115.527 51.838 7.330 >>D589N-N588CA-D589H 118.219 51.809 7.614 >> D589N-CA-H 118.217 55.125 7.615 >> S590N-CA-H 111.919 56.243 8.095 >>L591N-S590CA-L591H 126.978 56.262 8.508 >> L591N-CA-H 126.809 53.509 8.507 >> F600N-CA-H 124.300 58.242 8.236 >> D607N-CA-H 120.394 54.247 8.151 >> L608N-CA-H 123.168 55.261 8.079 >>G609N-L608CA-G609H 108.557 55.019 8.303 >> G609N-CA-H 108.634 44.730 8.306 >>M610N-G609CA-M610H 119.841 44.877 8.123 >> M610N-CA-H 119.850 55.272 8.124 >>G611N-M610CA-G611H 109.504 55.234 8.369 >> G611N-CA-H 109.496 44.587 8.367 >> N612N-CA-H 118.829 52.726 8.164 >>I613N-N612CA-I613H 121.468 52.745 7.991 >> I613N-CA-H 121.480 60.973 7.989 >> S614N-CA-H 119.821 57.860 8.216 >>E621N-P620CA-E621H 121.585 62.615 8.508 >> E621N-CA-H 121.547 55.987 8.510 >>A622N-E621CA-A622H 126.902 55.970 8.254 >> A622N-CA-H 126.939 51.810 8.254 >>K623N-A622CA-K623H 126.936 51.799 7.854 >> K623N-CA-H 126.918 57.127 7.854 >>; >> >> 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 . . 13.9 ppm . . . 4.7 . . 30608 6 >> 2 . . C 13 CA . . 30 ppm . . . 55 . . 30608 6 >> 3 . . N 15 N . . 35 ppm . . . 117 . . 30608 6 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_7 _Saveframe_category spectral_peak_list _Details . _Experiment_label TROSY-HNCB _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 C CB 3 N N stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_7 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_7 >> _Spectral_peak_list.Entry_ID 30608 >> _Spectral_peak_list.ID 7 >> _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.Experiment_ID 5 >> _Spectral_peak_list.Experiment_name TROSY-HNCB >> _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 >> >> >> F21N-P20CB-F21H 119.953 30.766 8.001 >> F21N-CB-H 119.913 38.689 8.003 >> A22N-F21CB-A22H 125.701 38.662 8.111 >> A22N-CB-H 125.627 18.804 8.112 >> K23N-A22CB-K23H 121.191 18.690 8.219 >> K23N-CB-H 121.160 32.017 8.222 >> S24N-K23CB-S24H 116.931 32.028 8.295 >> S24N-CB-H 116.937 63.198 8.296 >> T25N-S24CB-T25H 115.985 63.199 8.121 >> T25N-CB-H 115.976 69.223 8.118 >> A26N-T25CB-A26H 126.150 69.203 8.135 >> A26N-CB-H 126.136 18.470 8.136 >> R27N-A26CB-R27H 120.109 18.432 8.232 >> R27N-CB-H 120.199 29.882 8.231 >> S28N-R27CB-S28H 116.273 29.829 8.096 >> S28N-CB-H 116.265 63.286 8.097 >> F29N-CB-H 121.732 41.365 7.999 >> D31N-CB-H 118.798 40.228 8.296 >> G32N-D31CB-G32H 107.925 40.205 8.262 >> R34N-I33CB-R34H 125.569 37.254 8.034 >> R34N-CB-H 125.634 31.718 8.032 >> M36N-V35CB-M36H 124.678 33.427 9.209 >> M36N-CB-H 124.723 35.776 9.205 >> D37N-M36CB-D37H 125.332 35.712 8.998 >> D37N-CB-H 125.299 38.847 8.998 >> H38N-D37CB-H38H 125.463 38.830 7.941 >> H38N-CB-H 125.451 31.417 7.941 >> T40N-P39CB-T40H 109.409 31.809 9.362 >> T40N-CB-H 109.340 69.625 9.366 >> D43N-P42CB-D43H 114.228 30.956 7.792 >> D43N-CB-H 114.255 40.599 7.793 >> T44N-D43CB-T44H 116.417 40.486 7.589 >> T44N-CB-H 116.406 71.210 7.586 >> Q45N-T44CB-Q45H 126.101 71.219 8.861 >> Q45N-CB-H 126.089 32.140 8.860 >> V46N-CB-H 124.237 32.222 9.544 >> V47N-V46CB-V47H 128.464 32.293 9.554 >> V47N-CB-H 128.491 33.418 9.558 >> V48N-V47CB-V48H 126.787 33.488 8.939 >> V48N-CB-H 126.718 31.626 8.938 >> I49N-V48CB-I49H 127.699 31.614 8.915 >> I49N-CB-H 127.633 39.217 8.919 >> K51N-P50CB-K51H 121.367 31.177 8.359 >> K51N-CB-H 121.379 29.561 8.357 >> S52N-K51CB-S52H 119.097 29.608 8.342 >> S52N-CB-H 119.087 62.723 8.343 >> A53N-S52CB-A53H 124.893 62.629 7.528 >> A53N-CB-H 124.940 18.964 7.529 >> D54N-A53CB-D54H 120.955 18.916 8.413 >> D54N-CB-H 121.002 40.917 8.414 >> L55N-CB-H 129.031 40.805 8.536 >> Q56N-L55CB-Q56H 116.545 40.771 8.292 >> Q56N-CB-H 116.669 26.749 8.290 >> S57N-Q56CB-S57H 116.686 26.716 7.810 >> S57N-CB-H 116.660 61.989 7.808 >> V58N-S57CB-V58H 122.228 61.981 7.705 >> V58N-CB-H 122.246 30.555 7.710 >> I59N-V58CB-I59H 119.817 30.500 8.528 >> I59N-CB-H 119.803 36.280 8.527 >> S60N-I59CB-S60H 118.422 36.332 8.094 >> V61N-CB-H 123.062 30.904 7.642 >> L62N-V61CB-L62H 119.692 30.940 8.340 >> L62N-CB-H 119.681 39.381 8.337 >> T63N-L62CB-T63H 116.578 39.379 8.394 >> T63N-CB-H 116.642 68.106 8.389 >> A64N-T63CB-A64H 122.435 68.128 7.045 >> A64N-CB-H 122.430 17.008 7.044 >> K65N-A64CB-K65H 119.092 16.954 7.921 >> K65N-CB-H 119.092 31.538 7.921 >> G66N-K65CB-G66H 109.473 31.551 9.281 >> K67N-CB-H 119.723 31.287 8.182 >> E68N-K67CB-E68H 119.414 31.256 7.714 >> E68N-CB-H 119.417 28.787 7.715 >> A69N-E68CB-A69H 123.099 28.772 7.817 >> A69N-CB-H 123.101 18.183 7.816 >> G70N-A69CB-G70H 103.169 18.170 7.675 >> Q72N-P71CB-Q72H 115.853 31.331 8.638 >> Q72N-CB-H 115.846 27.669 8.637 >> G73N-Q72CB-G73H 108.985 27.657 7.251 >> R74N-CB-H 119.022 26.523 8.374 >> N75N-R74CB-N75H 119.568 26.518 7.292 >> N75N-CB-H 119.566 39.762 7.290 >> K76N-N75CB-K76H 123.145 39.757 8.015 >> K76N-CB-H 123.224 33.709 8.016 >> F77N-K76CB-F77H 118.642 33.718 8.983 >> F77N-CA-H 118.691 42.169 8.982 >> I78N-F77CB-I78H 125.158 42.179 9.058 >> L79N-CB-H 128.170 41.130 9.602 >> L80N-L79CB-L80H 123.339 41.040 8.959 >> L80N-CB-H 123.356 43.742 8.955 >> S81N-L80CB-S81H 116.824 43.662 8.673 >> S81N-CB-H 116.822 63.797 8.669 >> G82N-S81CB-G82H 112.458 64.002 8.338 >> D83N-CB-H 120.501 41.294 8.256 >> T84N-D83CB-T84H 114.828 41.325 8.194 >> T84N-CB-H 114.841 69.230 8.194 >> S85N-T84CB-S85H 118.595 69.189 8.409 >> S85N-CB-H 118.635 63.430 8.408 >> A86N-S85CB-A86H 125.970 63.425 8.315 >> A86N-CB-H 125.904 18.364 8.318 >> E87N-A86CB-E87H 119.459 18.366 8.286 >> E87N-CB-H 119.491 29.139 8.285 >> L91N-N90CB-L91H 122.056 41.525 7.954 >> L91N-CB-H 121.922 38.561 7.944 >> A569N-CB-H 126.371 18.503 8.187 >>Q570N-A569CB-Q570H 120.441 18.507 8.442 >> Q570N-CB-H 120.435 28.589 8.442 >>A571N-Q570CB-A571H 126.272 28.627 8.373 >> A571N-CB-H 126.277 18.366 8.374 >>G572N-A571CB-G572H 109.011 18.364 8.335 >> A573N-CB-H 124.108 18.541 8.052 >> A574N-CB-H 123.092 18.376 8.231 >>N575N-A574CB-N575H 117.842 18.332 8.258 >> N575N-CB-H 117.843 38.259 8.257 >>R576N-N575CB-R576H 121.689 38.234 8.128 >> R576N-CB-H 121.665 30.208 8.127 >>S577N-R576CB-S577H 118.156 30.178 8.473 >> S577N-CB-H 118.151 63.579 8.481 >>L578N-S577CB-L578H 124.188 63.608 8.112 >> L578N-CB-H 124.184 42.564 8.111 >> F582N-CB-H 117.275 43.317 8.457 >>V583N-F582CB-V583H 119.476 43.464 9.425 >> V583N-CB-H 119.619 32.981 9.422 >> L584N-CB-H 132.979 43.724 9.654 >>D585N-L584CB-D585H 127.903 43.727 9.072 >> D585N-CB-H 127.913 40.771 9.071 >>T586N-D585CB-T586H 113.740 40.773 7.920 >> T586N-CB-H 113.740 68.518 7.919 >>M587N-T586CB-M587H 120.571 68.501 8.573 >> M587N-CB-H 120.571 32.173 8.573 >>N588N-M587CB-N588H 115.484 32.237 7.329 >> N588N-CB-H 115.474 38.610 7.328 >> D589N-CB-H 118.129 38.651 7.608 >>S590N-D589CB-S590H 111.898 38.643 8.094 >> S590N-CB-H 111.879 66.101 8.093 >>L591N-S590CB-L591H 126.767 66.155 8.523 >> L591N-CB-H 126.837 44.021 8.527 >> S592N-CB-H 120.383 64.892 8.619 >>F600N-S599CB-F600H 124.302 63.009 8.239 >> F600N-CB-H 124.251 41.186 8.239 >>D607N-E606CB-D607H 120.400 28.976 8.141 >> D607N-CB-H 120.440 40.452 8.140 >> L608N-CB-H 122.389 41.051 8.098 >>G609N-L608CB-G609H 108.546 40.950 8.315 >> M610N-CB-H 119.666 32.007 8.154 >>G611N-M610CB-G611H 109.488 31.714 8.368 >> N612N-CB-H 118.798 38.388 8.174 >> I613N-CB-H 121.424 38.288 7.983 >> S614N-CB-H 119.650 63.060 8.214 >>E621N-P620CB-E621H 121.624 33.486 8.519 >> E621N-CB-H 121.548 29.531 8.518 >>A622N-E621CB-A622H 126.860 29.561 8.255 >> A622N-CB-H 126.860 18.369 8.255 >>K623N-A622CB-K623H 126.926 18.366 7.852 >> K623N-CB-H 126.925 32.844 7.852 >>; >> >> 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 . . 13.9 ppm . . . 4.7 . . 30608 7 >> 2 . . C 13 CB . . 70 ppm . . . 43 . . 30608 7 >> 3 . . N 15 N . . 35 ppm . . . 117 . . 30608 7 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_8 _Saveframe_category spectral_peak_list _Details . _Experiment_label 'NOESY N-NHN' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N N 2 N N 3 H HN stop_ _Sample_label $sample_3 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_8 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_8 >> _Spectral_peak_list.Entry_ID 30608 >> _Spectral_peak_list.ID 8 >> _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.Experiment_ID 9 >> _Spectral_peak_list.Experiment_name 'NOESY N-NHN' >> _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 >> F21N-N-H 119.922 119.923 8.005 >> A22N-F21N-H 125.695 120.011 8.005 >> A22N-N-H 125.656 125.664 8.119 >> A22N-K23N-H 125.891 120.760 8.217 >> A22N-T40N-H 125.746 109.388 9.368 >> K23N-A22N-H 121.198 125.858 8.107 >> K23N-N-H 120.944 120.919 8.217 >> T25N-N-H 116.220 116.144 8.131 >> T25N-A26N-H 115.903 126.082 8.142 >> A26N-T25N-H 126.043 116.063 8.121 >> A26N-N-H 126.106 126.115 8.142 >> F29N-N-H 121.598 121.587 8.014 >> G32N-N-H 107.840 107.856 8.269 >> R34N-N-H 125.602 125.612 8.040 >> R34N-V48N-H 125.575 126.776 8.952 >> M36N-N-H 124.771 124.793 9.212 >> D37N-N-H 125.278 125.289 9.003 >> H38N-N-H 125.411 125.424 7.942 >> H38N-T44N-H 125.362 116.299 7.586 >> T40N-A22N-H 109.335 125.734 8.115 >> T40N-N-H 109.328 109.331 9.375 >> D43N-N-H 114.236 114.235 7.798 >> D43N-T44N-H 114.262 116.408 7.592 >> T44N-H38N-H 116.597 125.423 7.943 >> T44N-D43N-H 116.400 114.224 7.797 >> T44N-N-H 116.390 116.387 7.591 >> Q45N-N-H 126.077 126.093 8.863 >> Q45N-K76N-H 126.010 123.279 8.023 >> V46N-H38N-H 124.155 125.411 7.941 >> V46N-N-H 124.233 124.215 9.555 >> V47N-N-H 128.499 128.520 9.562 >> V47N-V48N-H 128.606 126.814 8.948 >> V47N-I78N-H 128.466 125.152 9.055 >> V47N-L80N-H 128.355 123.399 8.963 >> V48N-R34N-H 126.744 125.630 8.040 >> V48N-V47N-H 126.806 128.481 9.563 >> V48N-N-H 126.762 126.774 8.948 >> I49N-N-H 127.683 127.680 8.924 >> I49N-G82N-H 127.687 112.543 8.351 >> K51N-N-H 121.376 121.391 8.367 >> K51N-A622N-H 121.379 126.846 8.262 >> S52N-N-H 119.059 119.076 8.347 >> A53N-N-H 124.902 124.915 7.537 >> D54N-N-H 121.009 121.010 8.420 >> D54N-L55N-H 121.011 128.949 8.546 >> L55N-D54N-H 128.926 121.019 8.417 >> L55N-N-H 129.002 129.017 8.543 >> L55N-Q56N-H 129.066 116.555 8.290 >> L55N-S57N-H 129.019 116.647 7.808 >> Q56N-L55N-H 116.566 129.023 8.542 >> Q56N-N-H 116.591 116.596 8.290 >> S57N-N-H 116.607 116.629 7.812 >> S57N-V58N-H 116.606 122.228 7.714 >> S57N-I59N-H 116.652 119.822 8.535 >> S57N-S60N-H 116.619 118.411 8.083 >> V58N-Q56N-H 122.313 116.574 8.289 >> V58N-S57N-H 122.258 116.645 7.811 >> V58N-N-H 122.248 122.252 7.713 >> V58N-I59N-H 122.302 119.874 8.535 >> V58N-S60N-H 122.190 118.401 8.087 >> I59N-S57N-H 119.825 116.686 7.812 >> I59N-V58N-H 119.799 122.262 7.713 >> I59N-N-H 119.823 119.830 8.535 >> I59N-S60N-H 119.801 118.434 8.089 >> S60N-S57N-H 118.403 116.555 7.810 >> S60N-V58N-H 118.368 122.279 7.709 >> S60N-I59N-H 118.402 119.858 8.535 >> S60N-N-H 118.405 118.415 8.088 >> S60N-V61N-H 118.407 123.067 7.649 >> V61N-S60N-H 123.056 118.423 8.087 >> V61N-N-H 123.031 123.043 7.647 >> V61N-L62N-H 123.021 119.657 8.340 >> V61N-T63N-H 123.166 116.643 8.398 >> L62N-V61N-H 119.686 123.058 7.647 >> L62N-N-H 119.608 119.626 8.337 >> L62N-T63N-H 119.637 116.643 8.396 >> T63N-V61N-H 116.604 123.122 7.648 >> T63N-L62N-H 116.623 119.681 8.340 >> T63N-N-H 116.608 116.646 8.396 >> T63N-A64N-H 116.631 122.407 7.051 >> T63N-K65N-H 116.714 119.059 7.928 >> T63N-G66N-H 116.595 109.319 9.286 >> A64N-T63N-H 122.368 116.624 8.398 >> A64N-N-H 122.391 122.388 7.049 >> A64N-K65N-H 122.390 119.080 7.924 >> A64N-G66N-H 122.484 109.538 9.281 >> K65N-N-H 119.135 119.090 7.923 >> G66N-T63N-H 109.422 116.717 8.393 >> G66N-K65N-H 109.515 119.124 7.925 >> G66N-N-H 109.506 109.496 9.285 >> G66N-E68N-H 109.543 119.396 7.721 >> G66N-A69N-H 109.446 123.074 7.822 >> K67N-N-H 119.651 119.676 8.171 >> K67N-G572N-H 119.676 108.944 8.335 >> E68N-G66N-H 119.409 109.476 9.286 >> E68N-N-H 119.466 119.403 7.721 >> E68N-A69N-H 119.452 123.093 7.824 >> E68N-G70N-H 119.360 133.180 7.684 >> A69N-E68N-H 123.104 119.441 7.720 >> A69N-N-H 123.093 123.096 7.823 >> A69N-G70N-H 123.087 133.208 7.685 >> G70N-E68N-H 133.204 119.397 7.720 >> G70N-A69N-H 133.213 123.095 7.824 >> G70N-N-H 133.198 133.211 7.686 >> Q72N-G70N-H 115.770 133.082 7.682 >> Q72N-N-H 115.829 115.839 8.638 >> Q72N-G73N-H 115.859 108.975 7.260 >> G73N-G70N-H 109.030 133.239 7.686 >> G73N-Q72N-H 108.966 115.850 8.637 >> G73N-N-H 108.968 108.979 7.260 >> G73N-R74N-H 108.982 119.061 8.379 >> R74N-G73N-H 119.031 108.998 7.254 >> R74N-N-H 119.018 119.021 8.375 >> N75N-N-H 119.534 119.556 7.297 >> N75N-K76N-H 119.567 123.188 8.020 >> K76N-Q45N-H 123.043 126.110 8.859 >> K76N-N75N-H 123.184 119.561 7.297 >> K76N-N-H 123.155 123.183 8.017 >> F77N-N-H 118.654 118.662 8.984 >> F77N-L584N-H 118.649 132.995 9.655 >> I78N-V47N-H 125.200 128.498 9.561 >> I78N-N-H 125.178 125.198 9.060 >> L79N-N-H 128.164 128.158 9.599 >> L79N-F582N-H 128.096 117.202 8.457 >> L79N-L584N-H 128.079 133.112 9.656 >> L80N-V47N-H 123.354 128.510 9.565 >> L80N-N-H 123.414 123.433 8.966 >> S81N-N-H 116.877 116.889 8.676 >> S81N-G82N-H 116.820 112.438 8.348 >> G82N-I49N-H 112.396 127.829 8.925 >> G82N-N-H 112.370 112.397 8.349 >> D83N-G82N-H 120.537 112.454 8.347 >> D83N-N-H 120.750 120.778 8.268 >> T84N-N-H 114.816 114.831 8.204 >> T84N-S85N-H 114.788 118.637 8.417 >> S85N-T84N-H 118.630 114.832 8.204 >> S85N-N-H 118.661 118.664 8.418 >> S85N-A86N-H 118.662 125.976 8.324 >> A86N-L80N-H 125.878 123.571 8.973 >> A86N-S85N-H 125.982 118.636 8.420 >> A86N-N-H 125.953 125.976 8.326 >> A86N-E87N-H 125.970 119.552 8.292 >> E87N-A86N-H 119.565 125.963 8.325 >> E87N-N-H 119.523 119.538 8.292 >> A569N-N-H 126.419 126.438 8.194 >> A569N-L584N-H 126.469 133.076 9.649 >> Q570N-N-H 120.475 120.483 8.447 >> A571N-N-H 126.256 126.261 8.378 >> G572N-K67N-H 109.523 119.725 8.172 >> G572N-N-H 109.025 109.028 8.340 >> G572N-A573N-H 108.942 124.073 8.058 >> A573N-G572N-H 124.146 108.960 8.341 >> A573N-N-H 124.097 124.103 8.058 >> A574N-N-H 123.082 123.089 8.234 >> A574N-D575N-H 123.033 117.841 8.265 >> D575N-A574N-H 117.847 123.049 8.236 >> N575N-N-H 117.840 117.848 8.264 >> N575N-R576N-H 117.908 121.646 8.133 >> R576N-N575N-H 121.749 117.894 8.266 >> R576N-N-H 121.678 121.673 8.134 >> S577N-N-H 118.132 118.152 8.483 >> S577N-L578N-H 118.171 124.115 8.121 >> 578N-S577N-H 124.126 118.156 8.484 >> L578N-N-H 124.146 124.148 8.119 >> F582N-L79N-H 117.259 128.077 9.604 >> F582N-N-H 117.214 117.317 8.456 >> V583N-N-H 119.542 119.554 9.428 >> V583N-S592N-H 119.574 120.323 8.630 >> L584N-F77N-H 132.980 118.653 8.985 >> L584N-A569N-H 133.118 126.441 8.195 >> L584N-N-H 132.993 132.993 9.654 >> D585N-N-H 127.914 127.933 9.078 >> D585N-T586N-H 127.852 113.773 7.926 >> D585N-S590N-H 127.908 111.895 8.100 >> T586N-D585N-H 113.723 128.014 9.076 >> T586N-N-H 113.696 113.692 7.928 >> T586N-M587N-H 113.758 120.520 8.578 >> T586N-N588N-H 113.756 115.523 7.330 >> T586N-D589N-H 113.636 118.121 7.610 >> M587N-T586N-H 120.544 113.755 7.926 >> M587N-N-H 120.526 120.531 8.580 >> M587N-N588N-H 120.565 115.483 7.334 >> M587N-D589N-H 120.546 118.160 7.614 >> M587N-S590N-H 120.540 111.846 8.105 >> N588N-T586N-H 115.553 113.746 7.927 >> N588N-M587N-H 115.484 120.596 8.578 >> N588N-N-H 115.478 115.493 7.336 >> N588N-D589N-H 115.500 118.113 7.617 >> D589N-T586N-H 118.270 113.835 7.923 >> D589N-M587N-H 118.115 120.583 8.579 >> D589N-N588N-H 118.136 115.522 7.334 >> D589N-N-H 118.134 118.151 7.616 >> D589N-S590N-H 118.140 111.897 8.099 >> S590N-D585N-H 111.890 127.964 9.079 >> S590N-M587N-H 111.882 120.640 8.581 >> S590N-N588N-H 111.875 115.577 7.332 >> S590N-D589N-H 111.890 118.145 7.615 >> S590N-N-H 111.900 111.906 8.099 >> L591N-N-H 126.827 126.833 8.528 >> S592N-V583N-H 120.402 119.560 9.430 >> S592N-N-H 120.436 120.423 8.631 >> F600N-N-H 124.208 124.137 8.241 >> D607N-N-H 120.372 120.354 8.145 >> L608N-N-H 122.315 122.310 8.105 >> L608N-G609N-H 122.353 108.553 8.315 >> G609N-L608N-H 108.535 122.317 8.106 >> G609N-N-H 108.551 108.549 8.317 >> G611N-N612N-H 109.151 118.775 8.179 >> N612N-N-H 118.745 118.749 8.180 >> N612N-I613N-H 118.835 121.478 7.980 >> I613N-N612N-H 121.381 118.739 8.180 >> I613N-N-H 121.391 121.411 7.988 >> E621N-N-H 121.486 121.453 8.520 >> A622N-K51N-H 126.905 121.366 8.367 >> A622N-N-H 126.858 126.865 8.262 >> K623N-N-H 126.932 126.943 7.861 >>; >> >> 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 . . 30 ppm . . . 119 . . 30608 8 >> 2 . . N 15 N . . 30 ppm . . . 119 . . 30608 8 >> 3 . . H 1 HN . . 16 ppm . . . 4.696 . . 30608 8 >> >> stop_ >> >>save_ >> ; save_