data_25034 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25034 _Entry.Title ; Amide 1H and 15N chemical shift assignments and 15N relaxation parameters of the troponin C-troponin I hybrid proteins cChimera ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-06-20 _Entry.Accession_date 2014-06-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sandra 'Pineda Sanabria' . E. . 25034 2 Brian Sykes . D. . 25034 3 Olivier Julien . . . 25034 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25034 heteronucl_NOEs 2 25034 heteronucl_T1_relaxation 2 25034 heteronucl_T2_relaxation 2 25034 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 183 25034 '15N chemical shifts' 95 25034 'heteronuclear NOE values' 183 25034 'T1 relaxation values' 181 25034 'T2 relaxation values' 182 25034 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-09-26 2014-06-20 update BMRB 'update entry citation' 25034 1 . . 2014-09-18 2014-06-20 original author 'original release' 25034 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25035 'troponin C-troponin I hybrid proteins cChimeraX' 25034 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25034 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/cb500249j _Citation.PubMed_ID 25010113 _Citation.Full_citation . _Citation.Title 'Versatile cardiac troponin chimera for muscle protein structural biology and drug discovery.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 9 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2121 _Citation.Page_last 2130 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sandra Pineda-Sanabria S. E. . 25034 1 2 Olivier Julien O. . . 25034 1 3 Brian Sykes B. D. . 25034 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25034 _Assembly.ID 1 _Assembly.Name 'cChimera Ca2+ bound' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 15977 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 cChimera 1 $cChimera A . yes native no no . . . 25034 1 2 'CALCIUM ION' 2 $entity_CA B . no native no no . . . 25034 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cChimera _Entity.Sf_category entity _Entity.Sf_framecode cChimera _Entity.Entry_ID 25034 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cChimera _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHHGGENLYFQGMDDI YKAAVEQLTEEQKNEFKAAF DIFVLGAEDGSISTKELGKV MRMLGQNPTPEELQEMIDEV DEDGSGTVDFDEFLVMMVRC MKDDSLVPPGSRRVRISADA MMQALLGARAKESLDLRAHL K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues -15 to -8 correspond to the His tag. Residues -7 to -1 correspond to the TEV cleavage site. Residues 1 to 89 correspond to residues 1 to 89 of cNTnC. Residues 90 to 95 correspond to the thrombin cleavage site. Residues 144 to 173 correspond to 144 to 173 of cTnI. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 141 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'N-domain of human cardiac troponin C (cNTnC) attached to human cardiac troponin I (cTnI) residues 44-173.' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15937 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15385 . F104W . . . . . 63.12 161 98.88 98.88 1.34e-53 . . . . 25034 1 2 no BMRB 15388 . F153W . . . . . 63.12 161 98.88 98.88 1.34e-53 . . . . 25034 1 3 no BMRB 15400 . F153(FTR) . . . . . 63.12 161 98.88 98.88 1.56e-53 . . . . 25034 1 4 no BMRB 15427 . F104(FTR) . . . . . 63.12 161 98.88 98.88 1.34e-53 . . . . 25034 1 5 no BMRB 16190 . cNTnC . . . . . 63.12 89 98.88 98.88 2.23e-54 . . . . 25034 1 6 no BMRB 16752 . TnC . . . . . 63.12 161 98.88 98.88 5.38e-54 . . . . 25034 1 7 no BMRB 17103 . cNTnC . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 8 no BMRB 19789 . cNTnC . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 9 no BMRB 25120 . cTnC . . . . . 63.12 161 98.88 98.88 1.76e-53 . . . . 25034 1 10 no BMRB 25495 . cNTnC . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 11 no BMRB 25797 . entity_1 . . . . . 63.12 89 97.75 97.75 2.26e-53 . . . . 25034 1 12 no PDB 1AJ4 . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" . . . . . 61.70 161 98.85 98.85 4.90e-52 . . . . 25034 1 13 no PDB 1AP4 . "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Saturated State, Nmr, 40 Structures" . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 14 no PDB 1DTL . "Crystal Structure Of Calcium-Saturated (3ca2+) Cardiac Troponin C Complexed With The Calcium Sensitizer Bepridil At 2.15 A Reso" . . . . . 63.12 161 98.88 98.88 1.74e-53 . . . . 25034 1 15 no PDB 1J1D . "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 63.12 161 98.88 98.88 1.74e-53 . . . . 25034 1 16 no PDB 1J1E . "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 63.12 161 98.88 98.88 1.74e-53 . . . . 25034 1 17 no PDB 1LA0 . "Solution Structure Of Calcium Saturated Cardiac Troponin C In The Troponin C-Troponin I Complex" . . . . . 63.12 161 98.88 98.88 5.38e-54 . . . . 25034 1 18 no PDB 1LXF . "Structure Of The Regulatory N-Domain Of Human Cardiac Troponin C In Complex With Human Cardiac Troponin-I(147- 163) And Bepridi" . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 19 no PDB 1MXL . "Structure Of Cardiac Troponin C-troponin I Complex" . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 20 no PDB 1SPY . "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Free State, Nmr, 40 Structures" . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 21 no PDB 1WRK . "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Orthrombic Crystal Form" . . . . . 62.41 88 98.86 98.86 1.41e-53 . . . . 25034 1 22 no PDB 1WRL . "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Monoclinic Crystal Form" . . . . . 62.41 88 98.86 98.86 1.41e-53 . . . . 25034 1 23 no PDB 2CTN . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" . . . . . 61.70 89 98.85 98.85 4.64e-53 . . . . 25034 1 24 no PDB 2JT0 . "Solution Structure Of F104w Cardiac Troponin C" . . . . . 63.12 161 98.88 98.88 1.34e-53 . . . . 25034 1 25 no PDB 2JT3 . "Solution Structure Of F153w Cardiac Troponin C" . . . . . 63.12 161 98.88 98.88 1.34e-53 . . . . 25034 1 26 no PDB 2JT8 . "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" . . . . . 63.12 161 98.88 98.88 1.56e-53 . . . . 25034 1 27 no PDB 2JTZ . "Solution Structure And Chemical Shift Assignments Of The F104-To-5-Flurotryptophan Mutant Of Cardiac Troponin C" . . . . . 63.12 161 98.88 98.88 1.56e-53 . . . . 25034 1 28 no PDB 2KFX . "Structure Of The N-Terminal Domain Of Human Cardiac Troponin C Bound To Calcium Ion And To The Inhibitor W7" . . . . . 63.12 89 98.88 98.88 2.23e-54 . . . . 25034 1 29 no PDB 2KGB . "Nmr Solution Of The Regulatory Domain Cardiac F77w-Troponin C In Complex With The Cardiac Troponin I 144-163 Switch Peptide" . . . . . 63.12 89 97.75 98.88 1.63e-54 . . . . 25034 1 30 no PDB 2KRD . "Solution Structure Of The Regulatory Domain Of Human Cardiac C In Complex With The Switch Region Of Cardiac Troponin I A" . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 31 no PDB 2L1R . "The Structure Of The Calcium-Sensitizer, Dfbp-O, In Complex With The N-Domain Of Troponin C And The Switch Region Of Troponin I" . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 32 no PDB 2MKP . "N Domain Of Cardiac Troponin C Bound To The Switch Fragment Of Fast Skeletal Troponin I At Ph 6" . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 33 no PDB 2MZP . "Structure And Dynamics Of The Acidosis-resistant A162h Mutant Of The Switch Region Of Troponin I Bound To The Regulatory Domain" . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 34 no PDB 3SD6 . "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.4 Resolution." . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 35 no PDB 3SWB . "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.7 A Resolution" . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 36 no PDB 4GJE . "Crystal Structure Of The Refolded Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium" . . . . . 63.12 89 98.88 98.88 5.48e-55 . . . . 25034 1 37 no PDB 4GJF . "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C Mutant L29q In Complex With Cadmium" . . . . . 63.12 89 97.75 97.75 5.68e-54 . . . . 25034 1 38 no DBJ BAA02369 . "cardiac troponin C [Gallus gallus]" . . . . . 63.12 161 98.88 98.88 5.38e-54 . . . . 25034 1 39 no DBJ BAG36483 . "unnamed protein product [Homo sapiens]" . . . . . 63.12 161 98.88 98.88 5.87e-54 . . . . 25034 1 40 no EMBL CAA30736 . "unnamed protein product [Homo sapiens]" . . . . . 63.12 161 98.88 98.88 5.87e-54 . . . . 25034 1 41 no EMBL CAG46663 . "TNNC1 [Homo sapiens]" . . . . . 63.12 161 98.88 98.88 5.87e-54 . . . . 25034 1 42 no EMBL CAG46683 . "TNNC1 [Homo sapiens]" . . . . . 63.12 161 98.88 98.88 5.87e-54 . . . . 25034 1 43 no GB AAA36772 . "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" . . . . . 63.12 161 98.88 98.88 5.87e-54 . . . . 25034 1 44 no GB AAA37492 . "slow/cardiac troponin C, partial [Mus musculus]" . . . . . 63.12 161 98.88 98.88 5.81e-54 . . . . 25034 1 45 no GB AAA37493 . "slow/cardiac troponin C [Mus musculus]" . . . . . 63.12 161 98.88 98.88 5.81e-54 . . . . 25034 1 46 no GB AAA48654 . "slow muscle troponin C [Gallus gallus]" . . . . . 63.12 161 98.88 98.88 5.38e-54 . . . . 25034 1 47 no GB AAB91994 . "cardiac ventricular troponin C [Homo sapiens]" . . . . . 63.12 160 98.88 98.88 5.69e-54 . . . . 25034 1 48 no PIR S07450 . "troponin C - quail [Phasianidae gen. sp.]" . . . . . 63.12 161 97.75 98.88 1.27e-53 . . . . 25034 1 49 no PIR TPHUCC . "troponin C, cardiac and slow skeletal muscle - human" . . . . . 63.12 161 98.88 98.88 5.87e-54 . . . . 25034 1 50 no PRF 1403394A . "slow/cardiac troponin C [Phasianidae gen. sp.]" . . . . . 63.12 161 97.75 98.88 1.27e-53 . . . . 25034 1 51 no PRF 1510257A . "troponin C" . . . . . 63.12 161 98.88 98.88 5.21e-54 . . . . 25034 1 52 no PRF 750650A . "troponin c,cardiac" . . . . . 63.12 161 98.88 98.88 5.21e-54 . . . . 25034 1 53 no REF NP_001029277 . "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" . . . . . 63.12 161 98.88 98.88 5.81e-54 . . . . 25034 1 54 no REF NP_001029523 . "troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 63.12 161 98.88 98.88 5.21e-54 . . . . 25034 1 55 no REF NP_001123715 . "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" . . . . . 63.12 161 98.88 98.88 5.21e-54 . . . . 25034 1 56 no REF NP_001272501 . "troponin C, slow skeletal and cardiac muscles [Capra hircus]" . . . . . 63.12 161 98.88 98.88 5.21e-54 . . . . 25034 1 57 no REF NP_001291793 . "troponin C type 1 (slow) [Ailuropoda melanoleuca]" . . . . . 63.12 161 98.88 98.88 6.20e-54 . . . . 25034 1 58 no SP P02591 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 63.12 161 98.88 98.88 5.87e-54 . . . . 25034 1 59 no SP P05936 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 63.12 161 97.75 98.88 1.27e-53 . . . . 25034 1 60 no SP P09860 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 63.12 161 98.88 98.88 5.38e-54 . . . . 25034 1 61 no SP P19123 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 63.12 161 98.88 98.88 5.81e-54 . . . . 25034 1 62 no SP P63315 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 63.12 161 98.88 98.88 5.21e-54 . . . . 25034 1 63 no TPG DAA16908 . "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 63.12 161 98.88 98.88 5.21e-54 . . . . 25034 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cardiac muscle contraction' 25034 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -16 MET . 25034 1 2 -15 HIS . 25034 1 3 -14 HIS . 25034 1 4 -13 HIS . 25034 1 5 -12 HIS . 25034 1 6 -11 HIS . 25034 1 7 -10 HIS . 25034 1 8 -9 GLY . 25034 1 9 -8 GLY . 25034 1 10 -7 GLU . 25034 1 11 -6 ASN . 25034 1 12 -5 LEU . 25034 1 13 -4 TYR . 25034 1 14 -3 PHE . 25034 1 15 -2 GLN . 25034 1 16 -1 GLY . 25034 1 17 1 MET . 25034 1 18 2 ASP . 25034 1 19 3 ASP . 25034 1 20 4 ILE . 25034 1 21 5 TYR . 25034 1 22 6 LYS . 25034 1 23 7 ALA . 25034 1 24 8 ALA . 25034 1 25 9 VAL . 25034 1 26 10 GLU . 25034 1 27 11 GLN . 25034 1 28 12 LEU . 25034 1 29 13 THR . 25034 1 30 14 GLU . 25034 1 31 15 GLU . 25034 1 32 16 GLN . 25034 1 33 17 LYS . 25034 1 34 18 ASN . 25034 1 35 19 GLU . 25034 1 36 20 PHE . 25034 1 37 21 LYS . 25034 1 38 22 ALA . 25034 1 39 23 ALA . 25034 1 40 24 PHE . 25034 1 41 25 ASP . 25034 1 42 26 ILE . 25034 1 43 27 PHE . 25034 1 44 28 VAL . 25034 1 45 29 LEU . 25034 1 46 30 GLY . 25034 1 47 31 ALA . 25034 1 48 32 GLU . 25034 1 49 33 ASP . 25034 1 50 34 GLY . 25034 1 51 35 SER . 25034 1 52 36 ILE . 25034 1 53 37 SER . 25034 1 54 38 THR . 25034 1 55 39 LYS . 25034 1 56 40 GLU . 25034 1 57 41 LEU . 25034 1 58 42 GLY . 25034 1 59 43 LYS . 25034 1 60 44 VAL . 25034 1 61 45 MET . 25034 1 62 46 ARG . 25034 1 63 47 MET . 25034 1 64 48 LEU . 25034 1 65 49 GLY . 25034 1 66 50 GLN . 25034 1 67 51 ASN . 25034 1 68 52 PRO . 25034 1 69 53 THR . 25034 1 70 54 PRO . 25034 1 71 55 GLU . 25034 1 72 56 GLU . 25034 1 73 57 LEU . 25034 1 74 58 GLN . 25034 1 75 59 GLU . 25034 1 76 60 MET . 25034 1 77 61 ILE . 25034 1 78 62 ASP . 25034 1 79 63 GLU . 25034 1 80 64 VAL . 25034 1 81 65 ASP . 25034 1 82 66 GLU . 25034 1 83 67 ASP . 25034 1 84 68 GLY . 25034 1 85 69 SER . 25034 1 86 70 GLY . 25034 1 87 71 THR . 25034 1 88 72 VAL . 25034 1 89 73 ASP . 25034 1 90 74 PHE . 25034 1 91 75 ASP . 25034 1 92 76 GLU . 25034 1 93 77 PHE . 25034 1 94 78 LEU . 25034 1 95 79 VAL . 25034 1 96 80 MET . 25034 1 97 81 MET . 25034 1 98 82 VAL . 25034 1 99 83 ARG . 25034 1 100 84 CYS . 25034 1 101 85 MET . 25034 1 102 86 LYS . 25034 1 103 87 ASP . 25034 1 104 88 ASP . 25034 1 105 89 SER . 25034 1 106 90 LEU . 25034 1 107 91 VAL . 25034 1 108 92 PRO . 25034 1 109 93 PRO . 25034 1 110 94 GLY . 25034 1 111 95 SER . 25034 1 112 144 ARG . 25034 1 113 145 ARG . 25034 1 114 146 VAL . 25034 1 115 147 ARG . 25034 1 116 148 ILE . 25034 1 117 149 SER . 25034 1 118 150 ALA . 25034 1 119 151 ASP . 25034 1 120 152 ALA . 25034 1 121 153 MET . 25034 1 122 154 MET . 25034 1 123 155 GLN . 25034 1 124 156 ALA . 25034 1 125 157 LEU . 25034 1 126 158 LEU . 25034 1 127 159 GLY . 25034 1 128 160 ALA . 25034 1 129 161 ARG . 25034 1 130 162 ALA . 25034 1 131 163 LYS . 25034 1 132 164 GLU . 25034 1 133 165 SER . 25034 1 134 166 LEU . 25034 1 135 167 ASP . 25034 1 136 168 LEU . 25034 1 137 169 ARG . 25034 1 138 170 ALA . 25034 1 139 171 HIS . 25034 1 140 172 LEU . 25034 1 141 173 LYS . 25034 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25034 1 . HIS 2 2 25034 1 . HIS 3 3 25034 1 . HIS 4 4 25034 1 . HIS 5 5 25034 1 . HIS 6 6 25034 1 . HIS 7 7 25034 1 . GLY 8 8 25034 1 . GLY 9 9 25034 1 . GLU 10 10 25034 1 . ASN 11 11 25034 1 . LEU 12 12 25034 1 . TYR 13 13 25034 1 . PHE 14 14 25034 1 . GLN 15 15 25034 1 . GLY 16 16 25034 1 . MET 17 17 25034 1 . ASP 18 18 25034 1 . ASP 19 19 25034 1 . ILE 20 20 25034 1 . TYR 21 21 25034 1 . LYS 22 22 25034 1 . ALA 23 23 25034 1 . ALA 24 24 25034 1 . VAL 25 25 25034 1 . GLU 26 26 25034 1 . GLN 27 27 25034 1 . LEU 28 28 25034 1 . THR 29 29 25034 1 . GLU 30 30 25034 1 . GLU 31 31 25034 1 . GLN 32 32 25034 1 . LYS 33 33 25034 1 . ASN 34 34 25034 1 . GLU 35 35 25034 1 . PHE 36 36 25034 1 . LYS 37 37 25034 1 . ALA 38 38 25034 1 . ALA 39 39 25034 1 . PHE 40 40 25034 1 . ASP 41 41 25034 1 . ILE 42 42 25034 1 . PHE 43 43 25034 1 . VAL 44 44 25034 1 . LEU 45 45 25034 1 . GLY 46 46 25034 1 . ALA 47 47 25034 1 . GLU 48 48 25034 1 . ASP 49 49 25034 1 . GLY 50 50 25034 1 . SER 51 51 25034 1 . ILE 52 52 25034 1 . SER 53 53 25034 1 . THR 54 54 25034 1 . LYS 55 55 25034 1 . GLU 56 56 25034 1 . LEU 57 57 25034 1 . GLY 58 58 25034 1 . LYS 59 59 25034 1 . VAL 60 60 25034 1 . MET 61 61 25034 1 . ARG 62 62 25034 1 . MET 63 63 25034 1 . LEU 64 64 25034 1 . GLY 65 65 25034 1 . GLN 66 66 25034 1 . ASN 67 67 25034 1 . PRO 68 68 25034 1 . THR 69 69 25034 1 . PRO 70 70 25034 1 . GLU 71 71 25034 1 . GLU 72 72 25034 1 . LEU 73 73 25034 1 . GLN 74 74 25034 1 . GLU 75 75 25034 1 . MET 76 76 25034 1 . ILE 77 77 25034 1 . ASP 78 78 25034 1 . GLU 79 79 25034 1 . VAL 80 80 25034 1 . ASP 81 81 25034 1 . GLU 82 82 25034 1 . ASP 83 83 25034 1 . GLY 84 84 25034 1 . SER 85 85 25034 1 . GLY 86 86 25034 1 . THR 87 87 25034 1 . VAL 88 88 25034 1 . ASP 89 89 25034 1 . PHE 90 90 25034 1 . ASP 91 91 25034 1 . GLU 92 92 25034 1 . PHE 93 93 25034 1 . LEU 94 94 25034 1 . VAL 95 95 25034 1 . MET 96 96 25034 1 . MET 97 97 25034 1 . VAL 98 98 25034 1 . ARG 99 99 25034 1 . CYS 100 100 25034 1 . MET 101 101 25034 1 . LYS 102 102 25034 1 . ASP 103 103 25034 1 . ASP 104 104 25034 1 . SER 105 105 25034 1 . LEU 106 106 25034 1 . VAL 107 107 25034 1 . PRO 108 108 25034 1 . PRO 109 109 25034 1 . GLY 110 110 25034 1 . SER 111 111 25034 1 . ARG 112 112 25034 1 . ARG 113 113 25034 1 . VAL 114 114 25034 1 . ARG 115 115 25034 1 . ILE 116 116 25034 1 . SER 117 117 25034 1 . ALA 118 118 25034 1 . ASP 119 119 25034 1 . ALA 120 120 25034 1 . MET 121 121 25034 1 . MET 122 122 25034 1 . GLN 123 123 25034 1 . ALA 124 124 25034 1 . LEU 125 125 25034 1 . LEU 126 126 25034 1 . GLY 127 127 25034 1 . ALA 128 128 25034 1 . ARG 129 129 25034 1 . ALA 130 130 25034 1 . LYS 131 131 25034 1 . GLU 132 132 25034 1 . SER 133 133 25034 1 . LEU 134 134 25034 1 . ASP 135 135 25034 1 . LEU 136 136 25034 1 . ARG 137 137 25034 1 . ALA 138 138 25034 1 . HIS 139 139 25034 1 . LEU 140 140 25034 1 . LYS 141 141 25034 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 25034 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 25034 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 25034 2 CA 'Three letter code' 25034 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 25034 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25034 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cChimera . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 25034 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25034 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cChimera . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pet3a . . . . . . 25034 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 25034 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 25034 CA [Ca++] SMILES CACTVS 3.341 25034 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 25034 CA [Ca+2] SMILES ACDLabs 10.04 25034 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 25034 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25034 CA InChI=1S/Ca/q+2 InChI InChI 1.03 25034 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 25034 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25034 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25034 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25034 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.9' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cChimera '[U-100% 15N]' . . 1 $cChimera . . . 0.5 0.8 mM 0.1 . . . 25034 1 2 Ca2+ 'natural abundance' . . 2 $entity_CA . . 2 . . mM . . . . 25034 1 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 25034 1 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25034 1 5 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 25034 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25034 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25034 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 273 . K 25034 1 pH 6.9 . pH 25034 1 pressure 1 . atm 25034 1 'ionic strength' 0.1 . M 25034 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25034 _Software.ID 1 _Software.Name NMRView _Software.Version 8.2.33 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25034 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25034 1 'data analysis' 25034 1 'peak picking' 25034 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25034 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25034 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25034 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25034 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25034 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25034 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25034 _Software.ID 4 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25034 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25034 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25034 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25034 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25034 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25034 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 800 . . . 25034 1 2 spectrometer_2 Varian INOVA . 500 . . . 25034 1 3 spectrometer_3 Varian INOVA . 600 . . . 25034 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25034 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25034 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25034 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25034 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25034 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25034 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25034 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25034 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25034 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25034 1 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_chem_shift_cChim _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_cChim _Assigned_chem_shift_list.Entry_ID 25034 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25034 1 2 '3D 1H-15N NOESY' . . . 25034 1 3 '3D 1H-15N TOCSY' . . . 25034 1 4 '3D HNHA' . . . 25034 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 10 10 GLU H H 1 8.2591 0.0027 . 1 . . . . -7 E H . 25034 1 2 . 1 1 10 10 GLU HA H 1 4.2367 0.0000 . 1 . . . . -7 E HA . 25034 1 3 . 1 1 10 10 GLU HB2 H 1 1.9518 0.0023 . 1 . . . . -7 E HB2 . 25034 1 4 . 1 1 10 10 GLU HB3 H 1 2.0883 0.0017 . 1 . . . . -7 E HB3 . 25034 1 5 . 1 1 10 10 GLU HG2 H 1 2.3082 0.0044 . 1 . . . . -7 E HG2 . 25034 1 6 . 1 1 10 10 GLU N N 15 121.9319 0.0407 . 1 . . . . -7 E N . 25034 1 7 . 1 1 11 11 ASN HA H 1 4.2315 0.0000 . 1 . . . . -6 N HA . 25034 1 8 . 1 1 23 23 ALA H H 1 7.8730 0.0033 . 1 . . . . 7 A H . 25034 1 9 . 1 1 23 23 ALA HA H 1 4.1536 0.0000 . 1 . . . . 7 A HA . 25034 1 10 . 1 1 23 23 ALA HB1 H 1 1.4253 0.0000 . 1 . . . . 7 A HB1 . 25034 1 11 . 1 1 23 23 ALA HB2 H 1 1.4253 0.0000 . 1 . . . . 7 A HB1 . 25034 1 12 . 1 1 23 23 ALA HB3 H 1 1.4253 0.0000 . 1 . . . . 7 A HB1 . 25034 1 13 . 1 1 23 23 ALA N N 15 120.9253 0.1550 . 1 . . . . 7 A N . 25034 1 14 . 1 1 24 24 ALA H H 1 7.5908 0.0043 . 1 . . . . 8 A H . 25034 1 15 . 1 1 24 24 ALA HA H 1 4.1670 0.0000 . 1 . . . . 8 A HA . 25034 1 16 . 1 1 24 24 ALA HB1 H 1 1.5708 0.0000 . 1 . . . . 8 A HB1 . 25034 1 17 . 1 1 24 24 ALA HB2 H 1 1.5708 0.0000 . 1 . . . . 8 A HB1 . 25034 1 18 . 1 1 24 24 ALA HB3 H 1 1.5708 0.0000 . 1 . . . . 8 A HB1 . 25034 1 19 . 1 1 24 24 ALA N N 15 120.2251 0.0342 . 1 . . . . 8 A N . 25034 1 20 . 1 1 25 25 VAL H H 1 7.9743 0.0031 . 1 . . . . 9 V H . 25034 1 21 . 1 1 25 25 VAL N N 15 119.3203 0.0221 . 1 . . . . 9 V N . 25034 1 22 . 1 1 26 26 GLU H H 1 7.6963 0.0042 . 1 . . . . 10 E H . 25034 1 23 . 1 1 26 26 GLU HA H 1 4.1052 0.0000 . 1 . . . . 10 E HA . 25034 1 24 . 1 1 26 26 GLU N N 15 118.3440 0.0295 . 1 . . . . 10 E N . 25034 1 25 . 1 1 27 27 GLN H H 1 7.3897 0.0040 . 1 . . . . 11 Q H . 25034 1 26 . 1 1 27 27 GLN HA H 1 4.2980 0.0000 . 1 . . . . 11 Q HA . 25034 1 27 . 1 1 27 27 GLN N N 15 114.8566 0.0447 . 1 . . . . 11 Q N . 25034 1 28 . 1 1 28 28 LEU H H 1 7.3909 0.0043 . 1 . . . . 12 L H . 25034 1 29 . 1 1 28 28 LEU HA H 1 4.5147 0.0000 . 1 . . . . 12 L HA . 25034 1 30 . 1 1 28 28 LEU N N 15 120.9264 0.0435 . 1 . . . . 12 L N . 25034 1 31 . 1 1 29 29 THR H H 1 8.9428 0.0042 . 1 . . . . 13 T H . 25034 1 32 . 1 1 29 29 THR HA H 1 4.6199 0.0000 . 1 . . . . 13 T HA . 25034 1 33 . 1 1 29 29 THR N N 15 114.0266 0.0736 . 1 . . . . 13 T N . 25034 1 34 . 1 1 30 30 GLU H H 1 9.0267 0.0090 . 1 . . . . 14 E H . 25034 1 35 . 1 1 30 30 GLU HA H 1 3.9627 0.0000 . 1 . . . . 14 E HA . 25034 1 36 . 1 1 30 30 GLU N N 15 121.7352 0.0546 . 1 . . . . 14 E N . 25034 1 37 . 1 1 31 31 GLU H H 1 8.6268 0.0127 . 1 . . . . 15 E H . 25034 1 38 . 1 1 31 31 GLU HA H 1 4.0578 0.0000 . 1 . . . . 15 E HA . 25034 1 39 . 1 1 31 31 GLU N N 15 117.7833 0.0366 . 1 . . . . 15 E N . 25034 1 40 . 1 1 32 32 GLN H H 1 7.8681 0.0037 . 1 . . . . 16 Q H . 25034 1 41 . 1 1 32 32 GLN HA H 1 3.8599 0.0000 . 1 . . . . 16 Q HA . 25034 1 42 . 1 1 32 32 GLN N N 15 119.3427 0.0277 . 1 . . . . 16 Q N . 25034 1 43 . 1 1 33 33 LYS H H 1 8.5935 0.0022 . 1 . . . . 17 K H . 25034 1 44 . 1 1 33 33 LYS HA H 1 4.0458 0.0000 . 1 . . . . 17 K HA . 25034 1 45 . 1 1 33 33 LYS N N 15 118.8902 0.0538 . 1 . . . . 17 K N . 25034 1 46 . 1 1 34 34 ASN H H 1 8.5648 0.0039 . 1 . . . . 18 N H . 25034 1 47 . 1 1 34 34 ASN HA H 1 4.5513 0.0000 . 1 . . . . 18 N HA . 25034 1 48 . 1 1 34 34 ASN N N 15 117.9887 0.0330 . 1 . . . . 18 N N . 25034 1 49 . 1 1 35 35 GLU H H 1 7.9974 0.0074 . 1 . . . . 19 E H . 25034 1 50 . 1 1 35 35 GLU N N 15 123.6238 0.0450 . 1 . . . . 19 E N . 25034 1 51 . 1 1 36 36 PHE H H 1 8.4468 0.0024 . 1 . . . . 20 F H . 25034 1 52 . 1 1 36 36 PHE HA H 1 4.8912 0.0000 . 1 . . . . 20 F HA . 25034 1 53 . 1 1 36 36 PHE N N 15 117.6121 0.0045 . 1 . . . . 20 F N . 25034 1 54 . 1 1 37 37 LYS H H 1 8.9509 0.0059 . 1 . . . . 21 K H . 25034 1 55 . 1 1 37 37 LYS HA H 1 4.0123 0.0000 . 1 . . . . 21 K HA . 25034 1 56 . 1 1 37 37 LYS N N 15 122.7630 0.0282 . 1 . . . . 21 K N . 25034 1 57 . 1 1 38 38 ALA H H 1 7.8137 0.0026 . 1 . . . . 22 A H . 25034 1 58 . 1 1 38 38 ALA HB1 H 1 1.5882 0.0000 . 1 . . . . 22 A HB1 . 25034 1 59 . 1 1 38 38 ALA HB2 H 1 1.5882 0.0000 . 1 . . . . 22 A HB1 . 25034 1 60 . 1 1 38 38 ALA HB3 H 1 1.5882 0.0000 . 1 . . . . 22 A HB1 . 25034 1 61 . 1 1 38 38 ALA N N 15 121.5799 0.0351 . 1 . . . . 22 A N . 25034 1 62 . 1 1 39 39 ALA H H 1 7.8227 0.0000 . 1 . . . . 23 A H . 25034 1 63 . 1 1 39 39 ALA N N 15 120.7372 0.0000 . 1 . . . . 23 A N . 25034 1 64 . 1 1 41 41 ASP H H 1 8.5933 0.0041 . 1 . . . . 25 D H . 25034 1 65 . 1 1 41 41 ASP HA H 1 4.2190 0.0000 . 1 . . . . 25 D HA . 25034 1 66 . 1 1 41 41 ASP N N 15 116.7704 0.0406 . 1 . . . . 25 D N . 25034 1 67 . 1 1 42 42 ILE H H 1 7.2566 0.0050 . 1 . . . . 26 I H . 25034 1 68 . 1 1 42 42 ILE HA H 1 3.7954 0.0000 . 1 . . . . 26 I HA . 25034 1 69 . 1 1 42 42 ILE N N 15 119.3406 0.0321 . 1 . . . . 26 I N . 25034 1 70 . 1 1 43 43 PHE H H 1 8.2451 0.0024 . 1 . . . . 27 F H . 25034 1 71 . 1 1 43 43 PHE N N 15 123.3348 0.0290 . 1 . . . . 27 F N . 25034 1 72 . 1 1 44 44 VAL H H 1 7.5501 0.0034 . 1 . . . . 28 V H . 25034 1 73 . 1 1 44 44 VAL HA H 1 3.9960 0.0000 . 1 . . . . 28 V HA . 25034 1 74 . 1 1 44 44 VAL N N 15 106.1144 0.0338 . 1 . . . . 28 V N . 25034 1 75 . 1 1 45 45 LEU H H 1 7.2980 0.0038 . 1 . . . . 29 L H . 25034 1 76 . 1 1 45 45 LEU HA H 1 4.0789 0.0000 . 1 . . . . 29 L HA . 25034 1 77 . 1 1 45 45 LEU N N 15 125.8897 0.0208 . 1 . . . . 29 L N . 25034 1 78 . 1 1 46 46 GLY H H 1 8.8618 0.0030 . 1 . . . . 30 G H . 25034 1 79 . 1 1 46 46 GLY N N 15 112.2509 0.0370 . 1 . . . . 30 G N . 25034 1 80 . 1 1 47 47 ALA H H 1 7.9948 0.0039 . 1 . . . . 31 A H . 25034 1 81 . 1 1 47 47 ALA HA H 1 4.4397 0.0000 . 1 . . . . 31 A HA . 25034 1 82 . 1 1 47 47 ALA HB1 H 1 1.4969 0.0000 . 1 . . . . 31 A HB1 . 25034 1 83 . 1 1 47 47 ALA HB2 H 1 1.4969 0.0000 . 1 . . . . 31 A HB1 . 25034 1 84 . 1 1 47 47 ALA HB3 H 1 1.4969 0.0000 . 1 . . . . 31 A HB1 . 25034 1 85 . 1 1 47 47 ALA N N 15 124.2514 0.0278 . 1 . . . . 31 A N . 25034 1 86 . 1 1 48 48 GLU H H 1 9.1485 0.0022 . 1 . . . . 32 E H . 25034 1 87 . 1 1 48 48 GLU N N 15 124.8732 0.0119 . 1 . . . . 32 E N . 25034 1 88 . 1 1 49 49 ASP H H 1 8.1829 0.0041 . 1 . . . . 33 D H . 25034 1 89 . 1 1 49 49 ASP HA H 1 4.7443 0.0000 . 1 . . . . 33 D HA . 25034 1 90 . 1 1 49 49 ASP N N 15 115.8668 0.0313 . 1 . . . . 33 D N . 25034 1 91 . 1 1 50 50 GLY H H 1 7.6196 0.0057 . 1 . . . . 34 G H . 25034 1 92 . 1 1 50 50 GLY HA2 H 1 3.8611 0.0000 . 2 . . . . 34 G HA2 . 25034 1 93 . 1 1 50 50 GLY N N 15 105.7531 0.0561 . 1 . . . . 34 G N . 25034 1 94 . 1 1 51 51 SER H H 1 7.5605 0.0072 . 1 . . . . 35 S H . 25034 1 95 . 1 1 51 51 SER HA H 1 4.9145 0.0000 . 1 . . . . 35 S HA . 25034 1 96 . 1 1 51 51 SER N N 15 113.3550 0.0262 . 1 . . . . 35 S N . 25034 1 97 . 1 1 52 52 ILE H H 1 8.7848 0.0040 . 1 . . . . 36 I H . 25034 1 98 . 1 1 52 52 ILE HA H 1 3.7499 0.0000 . 1 . . . . 36 I HA . 25034 1 99 . 1 1 52 52 ILE N N 15 119.5204 0.0384 . 1 . . . . 36 I N . 25034 1 100 . 1 1 53 53 SER H H 1 9.4557 0.0039 . 1 . . . . 37 S H . 25034 1 101 . 1 1 53 53 SER HA H 1 5.0754 0.0000 . 1 . . . . 37 S HA . 25034 1 102 . 1 1 53 53 SER N N 15 126.0605 0.0621 . 1 . . . . 37 S N . 25034 1 103 . 1 1 54 54 THR H H 1 8.8245 0.0012 . 1 . . . . 38 T H . 25034 1 104 . 1 1 54 54 THR N N 15 111.8692 0.0329 . 1 . . . . 38 T N . 25034 1 105 . 1 1 55 55 LYS H H 1 8.0569 0.0051 . 1 . . . . 39 K H . 25034 1 106 . 1 1 55 55 LYS HA H 1 4.0541 0.0000 . 1 . . . . 39 K HA . 25034 1 107 . 1 1 55 55 LYS N N 15 123.2590 0.0245 . 1 . . . . 39 K N . 25034 1 108 . 1 1 56 56 GLU H H 1 7.7100 0.0044 . 1 . . . . 40 E H . 25034 1 109 . 1 1 56 56 GLU HA H 1 4.1743 0.0000 . 1 . . . . 40 E HA . 25034 1 110 . 1 1 56 56 GLU N N 15 119.4820 0.0371 . 1 . . . . 40 E N . 25034 1 111 . 1 1 57 57 LEU H H 1 8.3393 0.0013 . 1 . . . . 41 L H . 25034 1 112 . 1 1 57 57 LEU N N 15 119.3003 0.0199 . 1 . . . . 41 L N . 25034 1 113 . 1 1 58 58 GLY H H 1 8.5070 0.0057 . 1 . . . . 42 G H . 25034 1 114 . 1 1 58 58 GLY HA2 H 1 3.9522 0.0000 . 2 . . . . 42 G HA2 . 25034 1 115 . 1 1 58 58 GLY N N 15 106.0082 0.0222 . 1 . . . . 42 G N . 25034 1 116 . 1 1 59 59 LYS H H 1 7.3237 0.0024 . 1 . . . . 43 K H . 25034 1 117 . 1 1 59 59 LYS N N 15 120.9288 0.0265 . 1 . . . . 43 K N . 25034 1 118 . 1 1 60 60 VAL H H 1 7.5732 0.0045 . 1 . . . . 44 V H . 25034 1 119 . 1 1 60 60 VAL HA H 1 3.6187 0.0000 . 1 . . . . 44 V HA . 25034 1 120 . 1 1 60 60 VAL N N 15 119.6193 0.0313 . 1 . . . . 44 V N . 25034 1 121 . 1 1 61 61 MET H H 1 8.4246 0.0057 . 1 . . . . 45 M H . 25034 1 122 . 1 1 61 61 MET HA H 1 4.1848 0.0000 . 1 . . . . 45 M HA . 25034 1 123 . 1 1 61 61 MET N N 15 116.9251 0.0331 . 1 . . . . 45 M N . 25034 1 124 . 1 1 62 62 ARG H H 1 8.1338 0.0053 . 1 . . . . 46 R H . 25034 1 125 . 1 1 62 62 ARG N N 15 118.8399 0.0127 . 1 . . . . 46 R N . 25034 1 126 . 1 1 63 63 MET H H 1 7.8844 0.0052 . 1 . . . . 47 M H . 25034 1 127 . 1 1 63 63 MET HA H 1 4.2162 0.0000 . 1 . . . . 47 M HA . 25034 1 128 . 1 1 63 63 MET N N 15 122.3923 0.0307 . 1 . . . . 47 M N . 25034 1 129 . 1 1 64 64 LEU H H 1 7.5087 0.0039 . 1 . . . . 48 L H . 25034 1 130 . 1 1 64 64 LEU HA H 1 4.3895 0.0000 . 1 . . . . 48 L HA . 25034 1 131 . 1 1 64 64 LEU N N 15 117.6717 0.0347 . 1 . . . . 48 L N . 25034 1 132 . 1 1 65 65 GLY H H 1 7.8804 0.0037 . 1 . . . . 49 G H . 25034 1 133 . 1 1 65 65 GLY HA2 H 1 3.8196 0.0000 . 2 . . . . 49 G HA2 . 25034 1 134 . 1 1 65 65 GLY HA3 H 1 4.1929 0.0000 . 2 . . . . 49 G HA3 . 25034 1 135 . 1 1 65 65 GLY N N 15 107.5871 0.0524 . 1 . . . . 49 G N . 25034 1 136 . 1 1 66 66 GLN H H 1 8.0283 0.0030 . 1 . . . . 50 Q H . 25034 1 137 . 1 1 66 66 GLN HA H 1 4.2372 0.0000 . 1 . . . . 50 Q HA . 25034 1 138 . 1 1 66 66 GLN N N 15 118.1569 0.0046 . 1 . . . . 50 Q N . 25034 1 139 . 1 1 67 67 ASN H H 1 8.7121 0.0067 . 1 . . . . 51 N H . 25034 1 140 . 1 1 67 67 ASN HA H 1 5.1595 0.0000 . 1 . . . . 51 N HA . 25034 1 141 . 1 1 67 67 ASN N N 15 116.7855 0.0795 . 1 . . . . 51 N N . 25034 1 142 . 1 1 69 69 THR H H 1 8.8373 0.0000 . 1 . . . . 53 T H . 25034 1 143 . 1 1 69 69 THR N N 15 114.4821 0.0000 . 1 . . . . 53 T N . 25034 1 144 . 1 1 71 71 GLU H H 1 8.7725 0.0016 . 1 . . . . 55 E H . 25034 1 145 . 1 1 71 71 GLU N N 15 117.3173 0.0098 . 1 . . . . 55 E N . 25034 1 146 . 1 1 72 72 GLU H H 1 7.8127 0.0025 . 1 . . . . 56 E H . 25034 1 147 . 1 1 72 72 GLU N N 15 121.6761 0.0353 . 1 . . . . 56 E N . 25034 1 148 . 1 1 73 73 LEU H H 1 8.1191 0.0038 . 1 . . . . 57 L H . 25034 1 149 . 1 1 73 73 LEU N N 15 120.0304 0.0171 . 1 . . . . 57 L N . 25034 1 150 . 1 1 74 74 GLN H H 1 7.9936 0.0000 . 1 . . . . 58 Q H . 25034 1 151 . 1 1 74 74 GLN N N 15 117.9469 0.0000 . 1 . . . . 58 Q N . 25034 1 152 . 1 1 75 75 GLU H H 1 7.9220 0.0037 . 1 . . . . 59 E H . 25034 1 153 . 1 1 75 75 GLU HA H 1 4.0314 0.0000 . 1 . . . . 59 E HA . 25034 1 154 . 1 1 75 75 GLU N N 15 119.2013 0.0257 . 1 . . . . 59 E N . 25034 1 155 . 1 1 76 76 MET H H 1 7.6244 0.0046 . 1 . . . . 60 M H . 25034 1 156 . 1 1 76 76 MET HA H 1 3.9001 0.0000 . 1 . . . . 60 M HA . 25034 1 157 . 1 1 76 76 MET N N 15 117.5127 0.0192 . 1 . . . . 60 M N . 25034 1 158 . 1 1 77 77 ILE H H 1 7.3252 0.0031 . 1 . . . . 61 I H . 25034 1 159 . 1 1 77 77 ILE N N 15 118.0138 0.0091 . 1 . . . . 61 I N . 25034 1 160 . 1 1 78 78 ASP H H 1 8.7429 0.0023 . 1 . . . . 62 D H . 25034 1 161 . 1 1 78 78 ASP N N 15 119.4413 0.0000 . 1 . . . . 62 D N . 25034 1 162 . 1 1 79 79 GLU H H 1 7.5725 0.0048 . 1 . . . . 63 E H . 25034 1 163 . 1 1 79 79 GLU HA H 1 3.9941 0.0000 . 1 . . . . 63 E HA . 25034 1 164 . 1 1 79 79 GLU N N 15 116.0632 0.0380 . 1 . . . . 63 E N . 25034 1 165 . 1 1 80 80 VAL H H 1 7.2109 0.0035 . 1 . . . . 64 V H . 25034 1 166 . 1 1 80 80 VAL HA H 1 4.5722 0.0000 . 1 . . . . 64 V HA . 25034 1 167 . 1 1 80 80 VAL N N 15 107.1272 0.0585 . 1 . . . . 64 V N . 25034 1 168 . 1 1 81 81 ASP H H 1 7.5607 0.0000 . 1 . . . . 65 D H . 25034 1 169 . 1 1 81 81 ASP N N 15 121.9785 0.0000 . 1 . . . . 65 D N . 25034 1 170 . 1 1 82 82 GLU H H 1 8.5063 0.0051 . 1 . . . . 66 E H . 25034 1 171 . 1 1 82 82 GLU HA H 1 4.0919 0.0000 . 1 . . . . 66 E HA . 25034 1 172 . 1 1 82 82 GLU N N 15 128.4340 0.0413 . 1 . . . . 66 E N . 25034 1 173 . 1 1 83 83 ASP H H 1 7.9465 0.0043 . 1 . . . . 67 D H . 25034 1 174 . 1 1 83 83 ASP HA H 1 4.6918 0.0000 . 1 . . . . 67 D HA . 25034 1 175 . 1 1 83 83 ASP N N 15 114.3806 0.0481 . 1 . . . . 67 D N . 25034 1 176 . 1 1 84 84 GLY H H 1 7.7256 0.0056 . 1 . . . . 68 G H . 25034 1 177 . 1 1 84 84 GLY HA2 H 1 3.7590 0.0000 . 2 . . . . 68 G HA2 . 25034 1 178 . 1 1 84 84 GLY HA3 H 1 3.8542 0.0000 . 2 . . . . 68 G HA3 . 25034 1 179 . 1 1 84 84 GLY N N 15 108.9591 0.0360 . 1 . . . . 68 G N . 25034 1 180 . 1 1 85 85 SER H H 1 8.4747 0.0042 . 1 . . . . 69 S H . 25034 1 181 . 1 1 85 85 SER HA H 1 4.2140 0.0000 . 1 . . . . 69 S HA . 25034 1 182 . 1 1 85 85 SER N N 15 116.7026 0.0373 . 1 . . . . 69 S N . 25034 1 183 . 1 1 86 86 GLY H H 1 10.8406 0.0033 . 1 . . . . 70 G H . 25034 1 184 . 1 1 86 86 GLY HA2 H 1 3.5001 0.0000 . 2 . . . . 70 G HA2 . 25034 1 185 . 1 1 86 86 GLY HA3 H 1 4.2023 0.0000 . 2 . . . . 70 G HA3 . 25034 1 186 . 1 1 86 86 GLY N N 15 116.5515 0.0123 . 1 . . . . 70 G N . 25034 1 187 . 1 1 87 87 THR H H 1 7.6349 0.0048 . 1 . . . . 71 T H . 25034 1 188 . 1 1 87 87 THR HA H 1 4.9246 0.0000 . 1 . . . . 71 T HA . 25034 1 189 . 1 1 87 87 THR N N 15 107.6691 0.0457 . 1 . . . . 71 T N . 25034 1 190 . 1 1 88 88 VAL H H 1 9.7520 0.0049 . 1 . . . . 72 V H . 25034 1 191 . 1 1 88 88 VAL HA H 1 5.0201 0.0000 . 1 . . . . 72 V HA . 25034 1 192 . 1 1 88 88 VAL N N 15 127.2945 0.0479 . 1 . . . . 72 V N . 25034 1 193 . 1 1 89 89 ASP H H 1 8.7785 0.0042 . 1 . . . . 73 D H . 25034 1 194 . 1 1 89 89 ASP HA H 1 5.0793 0.0000 . 1 . . . . 73 D HA . 25034 1 195 . 1 1 89 89 ASP N N 15 129.0031 0.0400 . 1 . . . . 73 D N . 25034 1 196 . 1 1 90 90 PHE H H 1 8.5519 0.0040 . 1 . . . . 74 F H . 25034 1 197 . 1 1 90 90 PHE N N 15 118.1654 0.0599 . 1 . . . . 74 F N . 25034 1 198 . 1 1 91 91 ASP H H 1 7.6156 0.0049 . 1 . . . . 75 D H . 25034 1 199 . 1 1 91 91 ASP HA H 1 3.9485 0.0000 . 1 . . . . 75 D HA . 25034 1 200 . 1 1 91 91 ASP N N 15 116.9802 0.0655 . 1 . . . . 75 D N . 25034 1 201 . 1 1 92 92 GLU H H 1 8.1890 0.0043 . 1 . . . . 76 E H . 25034 1 202 . 1 1 92 92 GLU HA H 1 4.0621 0.0000 . 1 . . . . 76 E HA . 25034 1 203 . 1 1 92 92 GLU N N 15 120.8196 0.0534 . 1 . . . . 76 E N . 25034 1 204 . 1 1 93 93 PHE H H 1 9.0180 0.0022 . 1 . . . . 77 F H . 25034 1 205 . 1 1 93 93 PHE N N 15 123.2188 0.0297 . 1 . . . . 77 F N . 25034 1 206 . 1 1 94 94 LEU H H 1 7.8275 0.0000 . 1 . . . . 78 L H . 25034 1 207 . 1 1 94 94 LEU N N 15 118.5530 0.0129 . 1 . . . . 78 L N . 25034 1 208 . 1 1 95 95 VAL H H 1 6.8107 0.0000 . 1 . . . . 79 V H . 25034 1 209 . 1 1 95 95 VAL N N 15 117.6666 0.0069 . 1 . . . . 79 V N . 25034 1 210 . 1 1 96 96 MET H H 1 8.0453 0.0011 . 1 . . . . 80 M H . 25034 1 211 . 1 1 96 96 MET HA H 1 3.9581 0.0000 . 1 . . . . 80 M HA . 25034 1 212 . 1 1 96 96 MET N N 15 120.1555 0.0578 . 1 . . . . 80 M N . 25034 1 213 . 1 1 98 98 VAL H H 1 8.1904 0.0000 . 1 . . . . 82 V H . 25034 1 214 . 1 1 98 98 VAL N N 15 116.5870 0.0000 . 1 . . . . 82 V N . 25034 1 215 . 1 1 100 100 CYS H H 1 7.7996 0.0013 . 1 . . . . 84 C H . 25034 1 216 . 1 1 100 100 CYS N N 15 115.8189 0.0189 . 1 . . . . 84 C N . 25034 1 217 . 1 1 101 101 MET H H 1 7.9239 0.0029 . 1 . . . . 85 M H . 25034 1 218 . 1 1 101 101 MET N N 15 120.0201 0.0700 . 1 . . . . 85 M N . 25034 1 219 . 1 1 102 102 LYS H H 1 7.8048 0.0000 . 1 . . . . 86 K H . 25034 1 220 . 1 1 102 102 LYS N N 15 121.0592 0.0000 . 1 . . . . 86 K N . 25034 1 221 . 1 1 114 114 VAL H H 1 8.1190 0.0235 . 1 . . . . 146 V H . 25034 1 222 . 1 1 114 114 VAL N N 15 121.1590 0.0458 . 1 . . . . 146 V N . 25034 1 223 . 1 1 115 115 ARG H H 1 8.3292 0.0041 . 1 . . . . 147 R H . 25034 1 224 . 1 1 115 115 ARG HA H 1 4.4580 0.0007 . 1 . . . . 147 R HA . 25034 1 225 . 1 1 115 115 ARG N N 15 125.2396 0.0178 . 1 . . . . 147 R N . 25034 1 226 . 1 1 116 116 ILE H H 1 8.0789 0.0027 . 1 . . . . 148 I H . 25034 1 227 . 1 1 116 116 ILE HB H 1 1.7893 0.0000 . 1 . . . . 148 I HB . 25034 1 228 . 1 1 116 116 ILE N N 15 121.5181 0.0246 . 1 . . . . 148 I N . 25034 1 229 . 1 1 118 118 ALA H H 1 8.6549 0.0010 . 1 . . . . 150 A H . 25034 1 230 . 1 1 118 118 ALA N N 15 128.2852 0.0000 . 1 . . . . 150 A N . 25034 1 231 . 1 1 119 119 ASP H H 1 8.4699 0.0039 . 1 . . . . 151 D H . 25034 1 232 . 1 1 119 119 ASP HA H 1 4.3179 0.0000 . 1 . . . . 151 D HA . 25034 1 233 . 1 1 119 119 ASP N N 15 116.0516 0.0213 . 1 . . . . 151 D N . 25034 1 234 . 1 1 120 120 ALA H H 1 7.7862 0.0042 . 1 . . . . 152 A H . 25034 1 235 . 1 1 120 120 ALA HA H 1 4.1198 0.0000 . 1 . . . . 152 A HA . 25034 1 236 . 1 1 120 120 ALA N N 15 122.6803 0.0341 . 1 . . . . 152 A N . 25034 1 237 . 1 1 121 121 MET H H 1 8.1796 0.0039 . 1 . . . . 153 M H . 25034 1 238 . 1 1 121 121 MET N N 15 118.6461 0.0092 . 1 . . . . 153 M N . 25034 1 239 . 1 1 122 122 MET H H 1 8.4838 0.0060 . 1 . . . . 154 M H . 25034 1 240 . 1 1 122 122 MET HA H 1 4.3877 0.0000 . 1 . . . . 154 M HA . 25034 1 241 . 1 1 122 122 MET N N 15 117.2705 0.0684 . 1 . . . . 154 M N . 25034 1 242 . 1 1 123 123 GLN H H 1 8.1537 0.0066 . 1 . . . . 155 Q H . 25034 1 243 . 1 1 123 123 GLN HA H 1 4.0042 0.0000 . 1 . . . . 155 Q HA . 25034 1 244 . 1 1 123 123 GLN N N 15 118.3606 0.0380 . 1 . . . . 155 Q N . 25034 1 245 . 1 1 124 124 ALA H H 1 7.8681 0.0027 . 1 . . . . 156 A H . 25034 1 246 . 1 1 124 124 ALA HB1 H 1 1.5014 0.0000 . 1 . . . . 156 A HB1 . 25034 1 247 . 1 1 124 124 ALA HB2 H 1 1.5014 0.0000 . 1 . . . . 156 A HB1 . 25034 1 248 . 1 1 124 124 ALA HB3 H 1 1.5014 0.0000 . 1 . . . . 156 A HB1 . 25034 1 249 . 1 1 124 124 ALA N N 15 121.4586 0.0000 . 1 . . . . 156 A N . 25034 1 250 . 1 1 125 125 LEU H H 1 7.9822 0.0078 . 1 . . . . 157 L H . 25034 1 251 . 1 1 125 125 LEU HA H 1 4.1642 0.0000 . 1 . . . . 157 L HA . 25034 1 252 . 1 1 125 125 LEU N N 15 116.1927 0.0000 . 1 . . . . 157 L N . 25034 1 253 . 1 1 126 126 LEU H H 1 8.2556 0.0037 . 1 . . . . 158 L H . 25034 1 254 . 1 1 126 126 LEU HA H 1 4.3333 0.0000 . 1 . . . . 158 L HA . 25034 1 255 . 1 1 126 126 LEU N N 15 116.0763 0.0000 . 1 . . . . 158 L N . 25034 1 256 . 1 1 127 127 GLY H H 1 7.8691 0.0022 . 1 . . . . 159 G H . 25034 1 257 . 1 1 127 127 GLY HA2 H 1 3.9925 0.0000 . 2 . . . . 159 G HA2 . 25034 1 258 . 1 1 127 127 GLY N N 15 108.6521 0.0000 . 1 . . . . 159 G N . 25034 1 259 . 1 1 128 128 ALA H H 1 8.1705 0.0040 . 1 . . . . 160 A H . 25034 1 260 . 1 1 128 128 ALA HA H 1 4.2659 0.0035 . 1 . . . . 160 A HA . 25034 1 261 . 1 1 128 128 ALA HB1 H 1 1.4412 0.0068 . 1 . . . . 160 A HB1 . 25034 1 262 . 1 1 128 128 ALA HB2 H 1 1.4412 0.0068 . 1 . . . . 160 A HB1 . 25034 1 263 . 1 1 128 128 ALA HB3 H 1 1.4412 0.0068 . 1 . . . . 160 A HB1 . 25034 1 264 . 1 1 128 128 ALA N N 15 124.0892 0.0408 . 1 . . . . 160 A N . 25034 1 265 . 1 1 129 129 ARG H H 1 8.0172 0.0021 . 1 . . . . 161 R H . 25034 1 266 . 1 1 129 129 ARG HA H 1 4.2464 0.0000 . 1 . . . . 161 R HA . 25034 1 267 . 1 1 129 129 ARG HB2 H 1 1.9271 0.0047 . 2 . . . . 161 R HB2 . 25034 1 268 . 1 1 129 129 ARG HB3 H 1 1.8210 0.0090 . 2 . . . . 161 R HB3 . 25034 1 269 . 1 1 129 129 ARG HG2 H 1 1.6950 0.0000 . 2 . . . . 161 R HG2 . 25034 1 270 . 1 1 129 129 ARG N N 15 118.0673 0.0097 . 1 . . . . 161 R N . 25034 1 271 . 1 1 137 137 ARG H H 1 8.1648 0.0000 . 1 . . . . 169 R H . 25034 1 272 . 1 1 137 137 ARG N N 15 119.4646 0.0000 . 1 . . . . 169 R N . 25034 1 273 . 1 1 138 138 ALA H H 1 7.9755 0.0000 . 1 . . . . 170 A H . 25034 1 274 . 1 1 138 138 ALA N N 15 123.0286 0.0000 . 1 . . . . 170 A N . 25034 1 275 . 1 1 140 140 LEU H H 1 8.1493 0.0000 . 1 . . . . 172 L H . 25034 1 276 . 1 1 140 140 LEU N N 15 122.8658 0.0000 . 1 . . . . 172 L N . 25034 1 277 . 1 1 141 141 LYS H H 1 7.7505 0.0000 . 1 . . . . 173 K H . 25034 1 278 . 1 1 141 141 LYS N N 15 126.6915 0.0000 . 1 . . . . 173 K N . 25034 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_cChim500 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_cChim500 _Heteronucl_NOE_list.Entry_ID 25034 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 20000000 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '2D 1H-15N HSQC' . . . 25034 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $NMRView . . 25034 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 23 23 ALA N N 15 . 1 1 23 23 ALA H H 1 0.618342262219 0.091 . . . 7 ALA N . 7 ALA H 25034 1 2 . 1 1 24 24 ALA N N 15 . 1 1 24 24 ALA H H 1 0.863039901618 0.229 . . . 8 ALA N . 8 ALA H 25034 1 3 . 1 1 25 25 VAL N N 15 . 1 1 25 25 VAL H H 1 0.644136462472 0.079 . . . 9 VAL N . 9 VAL H 25034 1 4 . 1 1 26 26 GLU N N 15 . 1 1 26 26 GLU H H 1 0.678278502599 0.108 . . . 10 GLU N . 10 GLU H 25034 1 5 . 1 1 27 27 GLN N N 15 . 1 1 27 27 GLN H H 1 0.532618102639 0.127 . . . 11 GLN N . 11 GLN H 25034 1 6 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.688148017949 0.123 . . . 12 LEU N . 12 LEU H 25034 1 7 . 1 1 29 29 THR N N 15 . 1 1 29 29 THR H H 1 0.714131672685 0.112 . . . 13 THR N . 13 THR H 25034 1 8 . 1 1 30 30 GLU N N 15 . 1 1 30 30 GLU H H 1 0.787837508484 0.157 . . . 14 GLU N . 14 GLU H 25034 1 9 . 1 1 31 31 GLU N N 15 . 1 1 31 31 GLU H H 1 0.685588022945 0.151 . . . 15 GLU N . 15 GLU H 25034 1 10 . 1 1 32 32 GLN N N 15 . 1 1 32 32 GLN H H 1 0.759201339522 0.153 . . . 16 GLN N . 16 GLN H 25034 1 11 . 1 1 33 33 LYS N N 15 . 1 1 33 33 LYS H H 1 0.638975040849 0.172 . . . 17 LYS N . 17 LYS H 25034 1 12 . 1 1 34 34 ASN N N 15 . 1 1 34 34 ASN H H 1 0.758214121985 0.132 . . . 18 ASN N . 18 ASN H 25034 1 13 . 1 1 35 35 GLU N N 15 . 1 1 35 35 GLU H H 1 0.721164366579 0.102 . . . 19 GLU N . 19 GLU H 25034 1 14 . 1 1 36 36 PHE N N 15 . 1 1 36 36 PHE H H 1 0.801023291369 0.213 . . . 20 PHE N . 20 PHE H 25034 1 15 . 1 1 37 37 LYS N N 15 . 1 1 37 37 LYS H H 1 0.795057593182 0.232 . . . 21 LYS N . 21 LYS H 25034 1 16 . 1 1 38 38 ALA N N 15 . 1 1 38 38 ALA H H 1 0.722389160803 0.083 . . . 22 ALA N . 22 ALA H 25034 1 17 . 1 1 39 39 ALA N N 15 . 1 1 39 39 ALA H H 1 0.597549934507 0.128 . . . 23 ALA N . 23 ALA H 25034 1 18 . 1 1 40 40 PHE N N 15 . 1 1 40 40 PHE H H 1 0.787837508484 0.157 . . . 24 PHE N . 24 PHE H 25034 1 19 . 1 1 41 41 ASP N N 15 . 1 1 41 41 ASP H H 1 0.790552899076 0.174 . . . 25 ASP N . 25 ASP H 25034 1 20 . 1 1 42 42 ILE N N 15 . 1 1 42 42 ILE H H 1 0.808165083385 0.153 . . . 26 ILE N . 26 ILE H 25034 1 21 . 1 1 43 43 PHE N N 15 . 1 1 43 43 PHE H H 1 0.82063745751 0.551 . . . 27 PHE N . 27 PHE H 25034 1 22 . 1 1 44 44 VAL N N 15 . 1 1 44 44 VAL H H 1 0.774776467434 0.367 . . . 28 VAL N . 28 VAL H 25034 1 23 . 1 1 45 45 LEU N N 15 . 1 1 45 45 LEU H H 1 0.816744914114 0.204 . . . 29 LEU N . 29 LEU H 25034 1 24 . 1 1 47 47 ALA N N 15 . 1 1 47 47 ALA H H 1 0.700228998161 0.151 . . . 31 ALA N . 31 ALA H 25034 1 25 . 1 1 48 48 GLU N N 15 . 1 1 48 48 GLU H H 1 0.449223606606 0.396 . . . 32 GLU N . 32 GLU H 25034 1 26 . 1 1 49 49 ASP N N 15 . 1 1 49 49 ASP H H 1 0.543726631792 0.163 . . . 33 ASP N . 33 ASP H 25034 1 27 . 1 1 50 50 GLY N N 15 . 1 1 50 50 GLY H H 1 0.919192290347 0.278 . . . 34 GLY N . 34 GLY H 25034 1 28 . 1 1 51 51 SER N N 15 . 1 1 51 51 SER H H 1 0.818909192371 0.155 . . . 35 SER N . 35 SER H 25034 1 29 . 1 1 52 52 ILE N N 15 . 1 1 52 52 ILE H H 1 0.769841446127 0.221 . . . 36 ILE N . 36 ILE H 25034 1 30 . 1 1 53 53 SER N N 15 . 1 1 53 53 SER H H 1 0.728387172343 0.371 . . . 37 SER N . 37 SER H 25034 1 31 . 1 1 54 54 THR N N 15 . 1 1 54 54 THR H H 1 0.702718442097 0.198 . . . 38 THR N . 38 THR H 25034 1 32 . 1 1 55 55 LYS N N 15 . 1 1 55 55 LYS H H 1 0.790724646178 0.211 . . . 39 LYS N . 39 LYS H 25034 1 33 . 1 1 56 56 GLU N N 15 . 1 1 56 56 GLU H H 1 0.84331840012 0.21 . . . 40 GLU N . 40 GLU H 25034 1 34 . 1 1 57 57 LEU N N 15 . 1 1 57 57 LEU H H 1 0.717962927125 0.206 . . . 41 LEU N . 41 LEU H 25034 1 35 . 1 1 58 58 GLY N N 15 . 1 1 58 58 GLY H H 1 0.749407112314 0.197 . . . 42 GLY N . 42 GLY H 25034 1 36 . 1 1 59 59 LYS N N 15 . 1 1 59 59 LYS H H 1 0.767384951812 0.159 . . . 43 LYS N . 43 LYS H 25034 1 37 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.779220734577 0.192 . . . 44 VAL N . 44 VAL H 25034 1 38 . 1 1 61 61 MET N N 15 . 1 1 61 61 MET H H 1 0.794523155553 0.205 . . . 45 MET N . 45 MET H 25034 1 39 . 1 1 62 62 ARG N N 15 . 1 1 62 62 ARG H H 1 0.72207358686 0.094 . . . 46 ARG N . 46 ARG H 25034 1 40 . 1 1 63 63 MET N N 15 . 1 1 63 63 MET H H 1 0.744520170688 0.176 . . . 47 MET N . 47 MET H 25034 1 41 . 1 1 64 64 LEU N N 15 . 1 1 64 64 LEU H H 1 0.696247024179 0.177 . . . 48 LEU N . 48 LEU H 25034 1 42 . 1 1 65 65 GLY N N 15 . 1 1 65 65 GLY H H 1 0.71979827813 0.133 . . . 49 GLY N . 49 GLY H 25034 1 43 . 1 1 66 66 GLN N N 15 . 1 1 66 66 GLN H H 1 0.674372436877 0.081 . . . 50 GLN N . 50 GLN H 25034 1 44 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.864754032693 0.781 . . . 51 ASN N . 51 ASN H 25034 1 45 . 1 1 69 69 THR N N 15 . 1 1 69 69 THR H H 1 0.676840255235 0.115 . . . 53 THR N . 53 THR H 25034 1 46 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.747511312884 0.141 . . . 55 GLU N . 55 GLU H 25034 1 47 . 1 1 73 73 LEU N N 15 . 1 1 73 73 LEU H H 1 0.611999679319 0.098 . . . 57 LEU N . 57 LEU H 25034 1 48 . 1 1 74 74 GLN N N 15 . 1 1 74 74 GLN H H 1 0.674372436877 0.081 . . . 58 GLN N . 58 GLN H 25034 1 49 . 1 1 75 75 GLU N N 15 . 1 1 75 75 GLU H H 1 0.704442348663 0.116 . . . 59 GLU N . 59 GLU H 25034 1 50 . 1 1 76 76 MET N N 15 . 1 1 76 76 MET H H 1 0.836981771427 0.227 . . . 60 MET N . 60 MET H 25034 1 51 . 1 1 77 77 ILE N N 15 . 1 1 77 77 ILE H H 1 0.72588376407 0.301 . . . 61 ILE N . 61 ILE H 25034 1 52 . 1 1 78 78 ASP N N 15 . 1 1 78 78 ASP H H 1 0.742393749681 0.206 . . . 62 ASP N . 62 ASP H 25034 1 53 . 1 1 79 79 GLU N N 15 . 1 1 79 79 GLU H H 1 0.787073817912 0.149 . . . 63 GLU N . 63 GLU H 25034 1 54 . 1 1 80 80 VAL N N 15 . 1 1 80 80 VAL H H 1 0.894073009413 0.451 . . . 64 VAL N . 64 VAL H 25034 1 55 . 1 1 81 81 ASP N N 15 . 1 1 81 81 ASP H H 1 0.875642628585 0.293 . . . 65 ASP N . 65 ASP H 25034 1 56 . 1 1 82 82 GLU N N 15 . 1 1 82 82 GLU H H 1 0.588835276168 0.182 . . . 66 GLU N . 66 GLU H 25034 1 57 . 1 1 83 83 ASP N N 15 . 1 1 83 83 ASP H H 1 0.818588963507 0.179 . . . 67 ASP N . 67 ASP H 25034 1 58 . 1 1 84 84 GLY N N 15 . 1 1 84 84 GLY H H 1 0.702127334252 0.147 . . . 68 GLY N . 68 GLY H 25034 1 59 . 1 1 85 85 SER N N 15 . 1 1 85 85 SER H H 1 0.91180812997 0.166 . . . 69 SER N . 69 SER H 25034 1 60 . 1 1 86 86 GLY N N 15 . 1 1 86 86 GLY H H 1 0.778988257925 0.211 . . . 70 GLY N . 70 GLY H 25034 1 61 . 1 1 87 87 THR N N 15 . 1 1 87 87 THR H H 1 0.737777594698 0.2 . . . 71 THR N . 71 THR H 25034 1 62 . 1 1 88 88 VAL N N 15 . 1 1 88 88 VAL H H 1 0.699596120221 0.223 . . . 72 VAL N . 72 VAL H 25034 1 63 . 1 1 89 89 ASP N N 15 . 1 1 89 89 ASP H H 1 0.602867664161 0.197 . . . 73 ASP N . 73 ASP H 25034 1 64 . 1 1 90 90 PHE N N 15 . 1 1 90 90 PHE H H 1 0.739630399633 0.13 . . . 74 PHE N . 74 PHE H 25034 1 65 . 1 1 91 91 ASP N N 15 . 1 1 91 91 ASP H H 1 0.865234216762 0.221 . . . 75 ASP N . 75 ASP H 25034 1 66 . 1 1 92 92 GLU N N 15 . 1 1 92 92 GLU H H 1 0.660676875337 0.14 . . . 76 GLU N . 76 GLU H 25034 1 67 . 1 1 93 93 PHE N N 15 . 1 1 93 93 PHE H H 1 0.935491992768 0.293 . . . 77 PHE N . 77 PHE H 25034 1 68 . 1 1 94 94 LEU N N 15 . 1 1 94 94 LEU H H 1 0.814958005591 0.263 . . . 78 LEU N . 78 LEU H 25034 1 69 . 1 1 95 95 VAL N N 15 . 1 1 95 95 VAL H H 1 0.806487803101 0.256 . . . 79 VAL N . 79 VAL H 25034 1 70 . 1 1 96 96 MET N N 15 . 1 1 96 96 MET H H 1 0.758619483086 0.106 . . . 80 MET N . 80 MET H 25034 1 71 . 1 1 98 98 VAL N N 15 . 1 1 98 98 VAL H H 1 0.634416923792 0.178 . . . 82 VAL N . 82 VAL H 25034 1 72 . 1 1 100 100 CYS N N 15 . 1 1 100 100 CYS H H 1 0.679606527702 0.213 . . . 84 CYS N . 84 CYS H 25034 1 73 . 1 1 101 101 MET N N 15 . 1 1 101 101 MET H H 1 0.5804480099 0.162 . . . 85 MET N . 85 MET H 25034 1 74 . 1 1 102 102 LYS N N 15 . 1 1 102 102 LYS H H 1 0.63768796947 0.147 . . . 86 LYS N . 86 LYS H 25034 1 75 . 1 1 114 114 VAL N N 15 . 1 1 114 114 VAL H H 1 0.697913213616 0.249 . . . 146 VAL N . 146 VAL H 25034 1 76 . 1 1 115 115 ARG N N 15 . 1 1 115 115 ARG H H 1 0.579710879605 0.208 . . . 147 ARG N . 147 ARG H 25034 1 77 . 1 1 116 116 ILE N N 15 . 1 1 116 116 ILE H H 1 0.653305267647 0.251 . . . 148 ILE N . 148 ILE H 25034 1 78 . 1 1 118 118 ALA N N 15 . 1 1 118 118 ALA H H 1 0.782618992324 0.392 . . . 150 ALA N . 150 ALA H 25034 1 79 . 1 1 119 119 ASP N N 15 . 1 1 119 119 ASP H H 1 0.832908127179 0.19 . . . 151 ASP N . 151 ASP H 25034 1 80 . 1 1 120 120 ALA N N 15 . 1 1 120 120 ALA H H 1 0.828613795595 0.224 . . . 152 ALA N . 152 ALA H 25034 1 81 . 1 1 121 121 MET N N 15 . 1 1 121 121 MET H H 1 0.648422210558 0.153 . . . 153 MET N . 153 MET H 25034 1 82 . 1 1 122 122 MET N N 15 . 1 1 122 122 MET H H 1 0.682744285925 0.185 . . . 154 MET N . 154 MET H 25034 1 83 . 1 1 123 123 GLN N N 15 . 1 1 123 123 GLN H H 1 0.735911902832 0.135 . . . 155 GLN N . 155 GLN H 25034 1 84 . 1 1 124 124 ALA N N 15 . 1 1 124 124 ALA H H 1 0.655048897826 0.137 . . . 156 ALA N . 156 ALA H 25034 1 85 . 1 1 125 125 LEU N N 15 . 1 1 125 125 LEU H H 1 0.758262708314 0.258 . . . 157 LEU N . 157 LEU H 25034 1 86 . 1 1 126 126 LEU N N 15 . 1 1 126 126 LEU H H 1 0.826867177114 0.239 . . . 158 LEU N . 158 LEU H 25034 1 87 . 1 1 127 127 GLY N N 15 . 1 1 127 127 GLY H H 1 0.640848026651 0.202 . . . 159 GLY N . 159 GLY H 25034 1 88 . 1 1 128 128 ALA N N 15 . 1 1 128 128 ALA H H 1 0.549623904312 0.416 . . . 160 ALA N . 160 ALA H 25034 1 89 . 1 1 137 137 ARG N N 15 . 1 1 137 137 ARG H H 1 0.48376591793 0.094 . . . 169 ARG N . 169 ARG H 25034 1 90 . 1 1 138 138 ALA N N 15 . 1 1 138 138 ALA H H 1 -0.572801982828 -0.266 . . . 170 ALA N . 170 ALA H 25034 1 91 . 1 1 140 140 LEU N N 15 . 1 1 140 140 LEU H H 1 0.295825210323 0.101 . . . 172 LEU N . 172 LEU H 25034 1 92 . 1 1 141 141 LYS N N 15 . 1 1 141 141 LYS H H 1 -1.4910091648 -0.151 . . . 173 LYS N . 173 LYS H 25034 1 stop_ save_ save_heteronuclear_noe_cChim600 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_cChim600 _Heteronucl_NOE_list.Entry_ID 25034 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 20000000 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '2D 1H-15N HSQC' . . . 25034 2 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $NMRView . . 25034 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 23 23 ALA N N 15 . 1 1 23 23 ALA H H 1 0.812261443181 0.081 . . . 7 ALA N . 7 ALA H 25034 2 2 . 1 1 24 24 ALA N N 15 . 1 1 24 24 ALA H H 1 0.785576647439 0.152 . . . 8 ALA N . 8 ALA H 25034 2 3 . 1 1 25 25 VAL N N 15 . 1 1 25 25 VAL H H 1 0.790894214759 0.074 . . . 9 VAL N . 9 VAL H 25034 2 4 . 1 1 26 26 GLU N N 15 . 1 1 26 26 GLU H H 1 0.815699778582 0.09 . . . 10 GLU N . 10 GLU H 25034 2 5 . 1 1 27 27 GLN N N 15 . 1 1 27 27 GLN H H 1 0.737740014159 0.121 . . . 11 GLN N . 11 GLN H 25034 2 6 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.831665914667 0.089 . . . 12 LEU N . 12 LEU H 25034 2 7 . 1 1 29 29 THR N N 15 . 1 1 29 29 THR H H 1 0.835900357549 0.088 . . . 13 THR N . 13 THR H 25034 2 8 . 1 1 30 30 GLU N N 15 . 1 1 30 30 GLU H H 1 0.837054582936 0.098 . . . 14 GLU N . 14 GLU H 25034 2 9 . 1 1 31 31 GLU N N 15 . 1 1 31 31 GLU H H 1 0.999579013278 0.148 . . . 15 GLU N . 15 GLU H 25034 2 10 . 1 1 32 32 GLN N N 15 . 1 1 32 32 GLN H H 1 0.852072561261 0.102 . . . 16 GLN N . 16 GLN H 25034 2 11 . 1 1 33 33 LYS N N 15 . 1 1 33 33 LYS H H 1 0.818298506111 0.146 . . . 17 LYS N . 17 LYS H 25034 2 12 . 1 1 34 34 ASN N N 15 . 1 1 34 34 ASN H H 1 0.793834345375 0.1 . . . 18 ASN N . 18 ASN H 25034 2 13 . 1 1 35 35 GLU N N 15 . 1 1 35 35 GLU H H 1 0.555758589867 0.068 . . . 19 GLU N . 19 GLU H 25034 2 14 . 1 1 36 36 PHE N N 15 . 1 1 36 36 PHE H H 1 0.850376317236 0.131 . . . 20 PHE N . 20 PHE H 25034 2 15 . 1 1 37 37 LYS N N 15 . 1 1 37 37 LYS H H 1 0.8716547308 0.163 . . . 21 LYS N . 21 LYS H 25034 2 16 . 1 1 38 38 ALA N N 15 . 1 1 38 38 ALA H H 1 0.850567431881 0.058 . . . 22 ALA N . 22 ALA H 25034 2 17 . 1 1 39 39 ALA N N 15 . 1 1 39 39 ALA H H 1 0.742198040171 0.107 . . . 23 ALA N . 23 ALA H 25034 2 18 . 1 1 40 40 PHE N N 15 . 1 1 40 40 PHE H H 1 0.837054582936 0.098 . . . 24 PHE N . 24 PHE H 25034 2 19 . 1 1 41 41 ASP N N 15 . 1 1 41 41 ASP H H 1 0.837029575119 0.126 . . . 25 ASP N . 25 ASP H 25034 2 20 . 1 1 42 42 ILE N N 15 . 1 1 42 42 ILE H H 1 0.757847778773 0.096 . . . 26 ILE N . 26 ILE H 25034 2 21 . 1 1 43 43 PHE N N 15 . 1 1 43 43 PHE H H 1 0.968732224627 0.438 . . . 27 PHE N . 27 PHE H 25034 2 22 . 1 1 44 44 VAL N N 15 . 1 1 44 44 VAL H H 1 0.610293851465 0.3 . . . 28 VAL N . 28 VAL H 25034 2 23 . 1 1 45 45 LEU N N 15 . 1 1 45 45 LEU H H 1 0.891255016406 0.154 . . . 29 LEU N . 29 LEU H 25034 2 24 . 1 1 47 47 ALA N N 15 . 1 1 47 47 ALA H H 1 0.840493596555 0.143 . . . 31 ALA N . 31 ALA H 25034 2 25 . 1 1 48 48 GLU N N 15 . 1 1 48 48 GLU H H 1 0.621706622435 0.348 . . . 32 GLU N . 32 GLU H 25034 2 26 . 1 1 49 49 ASP N N 15 . 1 1 49 49 ASP H H 1 0.681611413714 0.147 . . . 33 ASP N . 33 ASP H 25034 2 27 . 1 1 50 50 GLY N N 15 . 1 1 50 50 GLY H H 1 0.800681665262 0.174 . . . 34 GLY N . 34 GLY H 25034 2 28 . 1 1 51 51 SER N N 15 . 1 1 51 51 SER H H 1 0.83353000174 0.107 . . . 35 SER N . 35 SER H 25034 2 29 . 1 1 52 52 ILE N N 15 . 1 1 52 52 ILE H H 1 0.985594740656 0.192 . . . 36 ILE N . 36 ILE H 25034 2 30 . 1 1 53 53 SER N N 15 . 1 1 53 53 SER H H 1 1.08970828455 0.315 . . . 37 SER N . 37 SER H 25034 2 31 . 1 1 54 54 THR N N 15 . 1 1 54 54 THR H H 1 1.22425681976 0.266 . . . 38 THR N . 38 THR H 25034 2 32 . 1 1 55 55 LYS N N 15 . 1 1 55 55 LYS H H 1 0.812092864619 0.135 . . . 39 LYS N . 39 LYS H 25034 2 33 . 1 1 56 56 GLU N N 15 . 1 1 56 56 GLU H H 1 0.830196437965 0.135 . . . 40 GLU N . 40 GLU H 25034 2 34 . 1 1 57 57 LEU N N 15 . 1 1 57 57 LEU H H 1 0.823840828489 0.19 . . . 41 LEU N . 41 LEU H 25034 2 35 . 1 1 58 58 GLY N N 15 . 1 1 58 58 GLY H H 1 0.926588421993 0.181 . . . 42 GLY N . 42 GLY H 25034 2 36 . 1 1 59 59 LYS N N 15 . 1 1 59 59 LYS H H 1 0.835300307178 0.116 . . . 43 LYS N . 43 LYS H 25034 2 37 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.856445156183 0.14 . . . 44 VAL N . 44 VAL H 25034 2 38 . 1 1 61 61 MET N N 15 . 1 1 61 61 MET H H 1 0.88759326122 0.159 . . . 45 MET N . 45 MET H 25034 2 39 . 1 1 62 62 ARG N N 15 . 1 1 62 62 ARG H H 1 0.856104340067 0.08 . . . 46 ARG N . 46 ARG H 25034 2 40 . 1 1 63 63 MET N N 15 . 1 1 63 63 MET H H 1 0.79318412632 0.119 . . . 47 MET N . 47 MET H 25034 2 41 . 1 1 64 64 LEU N N 15 . 1 1 64 64 LEU H H 1 0.749736251382 0.129 . . . 48 LEU N . 48 LEU H 25034 2 42 . 1 1 65 65 GLY N N 15 . 1 1 65 65 GLY H H 1 0.750483103073 0.087 . . . 49 GLY N . 49 GLY H 25034 2 43 . 1 1 66 66 GLN N N 15 . 1 1 66 66 GLN H H 1 0.755856873469 0.076 . . . 50 GLN N . 50 GLN H 25034 2 44 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.78566796883 0.427 . . . 51 ASN N . 51 ASN H 25034 2 45 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.785358255824 0.09 . . . 55 GLU N . 55 GLU H 25034 2 46 . 1 1 73 73 LEU N N 15 . 1 1 73 73 LEU H H 1 0.706764214529 0.081 . . . 57 LEU N . 57 LEU H 25034 2 47 . 1 1 74 74 GLN N N 15 . 1 1 74 74 GLN H H 1 0.758190171566 0.074 . . . 58 GLN N . 58 GLN H 25034 2 48 . 1 1 75 75 GLU N N 15 . 1 1 75 75 GLU H H 1 0.832774611938 0.091 . . . 59 GLU N . 59 GLU H 25034 2 49 . 1 1 76 76 MET N N 15 . 1 1 76 76 MET H H 1 0.715484793439 0.144 . . . 60 MET N . 60 MET H 25034 2 50 . 1 1 77 77 ILE N N 15 . 1 1 77 77 ILE H H 1 0.904029753205 0.422 . . . 61 ILE N . 61 ILE H 25034 2 51 . 1 1 78 78 ASP N N 15 . 1 1 78 78 ASP H H 1 0.879843602965 0.169 . . . 62 ASP N . 62 ASP H 25034 2 52 . 1 1 79 79 GLU N N 15 . 1 1 79 79 GLU H H 1 0.859033748834 0.101 . . . 63 GLU N . 63 GLU H 25034 2 53 . 1 1 80 80 VAL N N 15 . 1 1 80 80 VAL H H 1 0.853288062792 0.403 . . . 64 VAL N . 64 VAL H 25034 2 54 . 1 1 81 81 ASP N N 15 . 1 1 81 81 ASP H H 1 0.740478558054 0.214 . . . 65 ASP N . 65 ASP H 25034 2 55 . 1 1 82 82 GLU N N 15 . 1 1 82 82 GLU H H 1 0.785487616628 0.177 . . . 66 GLU N . 66 GLU H 25034 2 56 . 1 1 83 83 ASP N N 15 . 1 1 83 83 ASP H H 1 0.84279709859 0.118 . . . 67 ASP N . 67 ASP H 25034 2 57 . 1 1 84 84 GLY N N 15 . 1 1 84 84 GLY H H 1 0.842819035132 0.117 . . . 68 GLY N . 68 GLY H 25034 2 58 . 1 1 85 85 SER N N 15 . 1 1 85 85 SER H H 1 1.05561909578 0.11 . . . 69 SER N . 69 SER H 25034 2 59 . 1 1 86 86 GLY N N 15 . 1 1 86 86 GLY H H 1 0.95700157168 0.157 . . . 70 GLY N . 70 GLY H 25034 2 60 . 1 1 87 87 THR N N 15 . 1 1 87 87 THR H H 1 0.814663384974 0.156 . . . 71 THR N . 71 THR H 25034 2 61 . 1 1 88 88 VAL N N 15 . 1 1 88 88 VAL H H 1 0.792201445834 0.143 . . . 72 VAL N . 72 VAL H 25034 2 62 . 1 1 89 89 ASP N N 15 . 1 1 89 89 ASP H H 1 0.828968235852 0.16 . . . 73 ASP N . 73 ASP H 25034 2 63 . 1 1 90 90 PHE N N 15 . 1 1 90 90 PHE H H 1 0.794208526407 0.1 . . . 74 PHE N . 74 PHE H 25034 2 64 . 1 1 91 91 ASP N N 15 . 1 1 91 91 ASP H H 1 0.945406633705 0.134 . . . 75 ASP N . 75 ASP H 25034 2 65 . 1 1 92 92 GLU N N 15 . 1 1 92 92 GLU H H 1 0.75797676341 0.09 . . . 76 GLU N . 76 GLU H 25034 2 66 . 1 1 93 93 PHE N N 15 . 1 1 93 93 PHE H H 1 0.845881083791 0.171 . . . 77 PHE N . 77 PHE H 25034 2 67 . 1 1 94 94 LEU N N 15 . 1 1 94 94 LEU H H 1 1.0267758602 0.215 . . . 78 LEU N . 78 LEU H 25034 2 68 . 1 1 95 95 VAL N N 15 . 1 1 95 95 VAL H H 1 1.03655805196 0.239 . . . 79 VAL N . 79 VAL H 25034 2 69 . 1 1 96 96 MET N N 15 . 1 1 96 96 MET H H 1 0.691885728823 0.068 . . . 80 MET N . 80 MET H 25034 2 70 . 1 1 98 98 VAL N N 15 . 1 1 98 98 VAL H H 1 0.940677118611 0.19 . . . 82 VAL N . 82 VAL H 25034 2 71 . 1 1 100 100 CYS N N 15 . 1 1 100 100 CYS H H 1 1.03247125029 0.226 . . . 84 CYS N . 84 CYS H 25034 2 72 . 1 1 101 101 MET N N 15 . 1 1 101 101 MET H H 1 0.824125782098 0.145 . . . 85 MET N . 85 MET H 25034 2 73 . 1 1 102 102 LYS N N 15 . 1 1 102 102 LYS H H 1 0.711779974611 0.111 . . . 86 LYS N . 86 LYS H 25034 2 74 . 1 1 114 114 VAL N N 15 . 1 1 114 114 VAL H H 1 0.561506151324 0.149 . . . 146 VAL N . 146 VAL H 25034 2 75 . 1 1 115 115 ARG N N 15 . 1 1 115 115 ARG H H 1 0.846190366686 0.225 . . . 147 ARG N . 147 ARG H 25034 2 76 . 1 1 116 116 ILE N N 15 . 1 1 116 116 ILE H H 1 0.446270185984 0.151 . . . 148 ILE N . 148 ILE H 25034 2 77 . 1 1 118 118 ALA N N 15 . 1 1 118 118 ALA H H 1 0.765415437402 0.236 . . . 150 ALA N . 150 ALA H 25034 2 78 . 1 1 119 119 ASP N N 15 . 1 1 119 119 ASP H H 1 0.962448461015 0.143 . . . 151 ASP N . 151 ASP H 25034 2 79 . 1 1 120 120 ALA N N 15 . 1 1 120 120 ALA H H 1 0.793206122053 0.134 . . . 152 ALA N . 152 ALA H 25034 2 80 . 1 1 121 121 MET N N 15 . 1 1 121 121 MET H H 1 0.69692517805 0.112 . . . 153 MET N . 153 MET H 25034 2 81 . 1 1 122 122 MET N N 15 . 1 1 122 122 MET H H 1 0.825542715632 0.142 . . . 154 MET N . 154 MET H 25034 2 82 . 1 1 123 123 GLN N N 15 . 1 1 123 123 GLN H H 1 0.904016204073 0.124 . . . 155 GLN N . 155 GLN H 25034 2 83 . 1 1 124 124 ALA N N 15 . 1 1 124 124 ALA H H 1 0.886016374591 0.116 . . . 156 ALA N . 156 ALA H 25034 2 84 . 1 1 125 125 LEU N N 15 . 1 1 125 125 LEU H H 1 0.825093931477 0.244 . . . 157 LEU N . 157 LEU H 25034 2 85 . 1 1 126 126 LEU N N 15 . 1 1 126 126 LEU H H 1 0.883962749898 0.142 . . . 158 LEU N . 158 LEU H 25034 2 86 . 1 1 127 127 GLY N N 15 . 1 1 127 127 GLY H H 1 0.78713599278 0.185 . . . 159 GLY N . 159 GLY H 25034 2 87 . 1 1 130 130 ALA N N 15 . 1 1 130 130 ALA H H 1 -1.51244929176 -0.462 . . . 162 ALA N . 162 ALA H 25034 2 88 . 1 1 137 137 ARG N N 15 . 1 1 137 137 ARG H H 1 0.66178910272 0.083 . . . 169 ARG N . 169 ARG H 25034 2 89 . 1 1 138 138 ALA N N 15 . 1 1 138 138 ALA H H 1 -0.16205162642 -0.152 . . . 170 ALA N . 170 ALA H 25034 2 90 . 1 1 140 140 LEU N N 15 . 1 1 140 140 LEU H H 1 0.347386390907 0.094 . . . 172 LEU N . 172 LEU H 25034 2 91 . 1 1 141 141 LYS N N 15 . 1 1 141 141 LYS H H 1 -1.53200093644 -0.095 . . . 173 LYS N . 173 LYS H 25034 2 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_cChim500 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_cChim500 _Heteronucl_T1_list.Entry_ID 25034 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N HSQC' . . . 25034 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $NMRView . . 25034 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 23 23 ALA N N 15 502.513 12.6259 . . 7 ALA N 25034 1 2 . 1 1 24 24 ALA N N 15 515.464 13.2852 . . 8 ALA N 25034 1 3 . 1 1 25 25 VAL N N 15 519.481 3.50818 . . 9 VAL N 25034 1 4 . 1 1 26 26 GLU N N 15 534.759 14.2984 . . 10 GLU N 25034 1 5 . 1 1 27 27 GLN N N 15 591.716 17.5064 . . 11 GLN N 25034 1 6 . 1 1 28 28 LEU N N 15 595.238 17.7154 . . 12 LEU N 25034 1 7 . 1 1 29 29 THR N N 15 555.556 9.25926 . . 13 THR N 25034 1 8 . 1 1 30 30 GLU N N 15 478.469 11.4466 . . 14 GLU N 25034 1 9 . 1 1 31 31 GLU N N 15 515.464 23.9133 . . 15 GLU N 25034 1 10 . 1 1 32 32 GLN N N 15 485.437 21.2084 . . 16 GLN N 25034 1 11 . 1 1 33 33 LYS N N 15 564.972 22.3435 . . 17 LYS N 25034 1 12 . 1 1 34 34 ASN N N 15 555.556 18.5185 . . 18 ASN N 25034 1 13 . 1 1 35 35 GLU N N 15 505.051 12.7538 . . 19 GLU N 25034 1 14 . 1 1 36 36 PHE N N 15 495.05 19.6059 . . 20 PHE N 25034 1 15 . 1 1 37 37 LYS N N 15 552.486 18.3145 . . 21 LYS N 25034 1 16 . 1 1 38 38 ALA N N 15 512.821 10.5194 . . 22 ALA N 25034 1 17 . 1 1 39 39 ALA N N 15 497.512 12.3759 . . 23 ALA N 25034 1 18 . 1 1 40 40 PHE N N 15 473.934 8.98452 . . 24 PHE N 25034 1 19 . 1 1 41 41 ASP N N 15 520.833 8.13802 . . 25 ASP N 25034 1 20 . 1 1 42 42 ILE N N 15 537.634 20.2336 . . 26 ILE N 25034 1 21 . 1 1 43 43 PHE N N 15 436.681 30.5105 . . 27 PHE N 25034 1 22 . 1 1 44 44 VAL N N 15 485.437 25.9214 . . 28 VAL N 25034 1 23 . 1 1 45 45 LEU N N 15 515.464 23.9133 . . 29 LEU N 25034 1 24 . 1 1 47 47 ALA N N 15 478.469 9.1573 . . 31 ALA N 25034 1 25 . 1 1 48 48 GLU N N 15 500 50 . . 32 GLU N 25034 1 26 . 1 1 49 49 ASP N N 15 497.512 22.2767 . . 33 ASP N 25034 1 27 . 1 1 50 50 GLY N N 15 465.116 15.1433 . . 34 GLY N 25034 1 28 . 1 1 51 51 SER N N 15 540.833 5.5575 . . 35 SER N 25034 1 29 . 1 1 52 52 ILE N N 15 555.556 30.8642 . . 36 ILE N 25034 1 30 . 1 1 53 53 SER N N 15 662.252 35.0862 . . 37 SER N 25034 1 31 . 1 1 54 54 THR N N 15 483.092 32.6729 . . 38 THR N 25034 1 32 . 1 1 55 55 LYS N N 15 460.829 12.7418 . . 39 LYS N 25034 1 33 . 1 1 56 56 GLU N N 15 490.196 7.20877 . . 40 GLU N 25034 1 34 . 1 1 57 57 LEU N N 15 512.821 18.4089 . . 41 LEU N 25034 1 35 . 1 1 58 58 GLY N N 15 485.437 11.7824 . . 42 GLY N 25034 1 36 . 1 1 59 59 LYS N N 15 515.464 15.9422 . . 43 LYS N 25034 1 37 . 1 1 60 60 VAL N N 15 473.934 17.969 . . 44 VAL N 25034 1 38 . 1 1 61 61 MET N N 15 495.05 12.2537 . . 45 MET N 25034 1 39 . 1 1 62 62 ARG N N 15 510.204 13.0154 . . 46 ARG N 25034 1 40 . 1 1 63 63 MET N N 15 510.204 18.2216 . . 47 MET N 25034 1 41 . 1 1 64 64 LEU N N 15 555.556 18.5185 . . 48 LEU N 25034 1 42 . 1 1 65 65 GLY N N 15 543.478 8.86106 . . 49 GLY N 25034 1 43 . 1 1 66 66 GLN N N 15 471.698 15.5749 . . 50 GLN N 25034 1 44 . 1 1 71 71 GLU N N 15 505.051 15.3046 . . 55 GLU N 25034 1 45 . 1 1 73 73 LEU N N 15 460.829 10.6182 . . 57 LEU N 25034 1 46 . 1 1 75 75 GLU N N 15 534.759 14.2984 . . 59 GLU N 25034 1 47 . 1 1 76 76 MET N N 15 529.101 8.39842 . . 60 MET N 25034 1 48 . 1 1 77 77 ILE N N 15 505.051 43.3629 . . 61 ILE N 25034 1 49 . 1 1 78 78 ASP N N 15 526.316 8.31025 . . 62 ASP N 25034 1 50 . 1 1 79 79 GLU N N 15 546.448 11.9442 . . 63 GLU N 25034 1 51 . 1 1 80 80 VAL N N 15 444.444 11.8519 . . 64 VAL N 25034 1 52 . 1 1 81 81 ASP N N 15 534.759 28.5968 . . 65 ASP N 25034 1 53 . 1 1 82 82 GLU N N 15 662.252 21.9289 . . 66 GLU N 25034 1 54 . 1 1 83 83 ASP N N 15 568.182 19.3698 . . 67 ASP N 25034 1 55 . 1 1 84 84 GLY N N 15 520.833 13.5634 . . 68 GLY N 25034 1 56 . 1 1 85 85 SER N N 15 471.698 17.7999 . . 69 SER N 25034 1 57 . 1 1 86 86 GLY N N 15 512.821 21.0388 . . 70 GLY N 25034 1 58 . 1 1 87 87 THR N N 15 492.611 21.8399 . . 71 THR N 25034 1 59 . 1 1 88 88 VAL N N 15 555.556 33.9506 . . 72 VAL N 25034 1 60 . 1 1 89 89 ASP N N 15 558.659 28.089 . . 73 ASP N 25034 1 61 . 1 1 90 90 PHE N N 15 540.541 23.3747 . . 74 PHE N 25034 1 62 . 1 1 91 91 ASP N N 15 561.798 18.937 . . 75 ASP N 25034 1 63 . 1 1 92 92 GLU N N 15 505.051 17.8553 . . 76 GLU N 25034 1 64 . 1 1 93 93 PHE N N 15 510.204 28.6339 . . 77 PHE N 25034 1 65 . 1 1 94 94 LEU N N 15 446.429 35.8737 . . 78 LEU N 25034 1 66 . 1 1 95 95 VAL N N 15 552.486 21.3669 . . 79 VAL N 25034 1 67 . 1 1 96 96 MET N N 15 534.759 11.4387 . . 80 MET N 25034 1 68 . 1 1 98 98 VAL N N 15 515.464 15.9422 . . 82 VAL N 25034 1 69 . 1 1 100 100 CYS N N 15 460.829 19.1127 . . 84 CYS N 25034 1 70 . 1 1 101 101 MET N N 15 515.464 23.9133 . . 85 MET N 25034 1 71 . 1 1 102 102 LYS N N 15 458.716 18.9378 . . 86 LYS N 25034 1 72 . 1 1 114 114 VAL N N 15 413.223 20.4904 . . 146 VAL N 25034 1 73 . 1 1 115 115 ARG N N 15 418.41 22.7587 . . 147 ARG N 25034 1 74 . 1 1 116 116 ILE N N 15 460.829 25.4837 . . 148 ILE N 25034 1 75 . 1 1 118 118 ALA N N 15 502.513 32.8275 . . 150 ALA N 25034 1 76 . 1 1 119 119 ASP N N 15 458.716 18.9378 . . 151 ASP N 25034 1 77 . 1 1 120 120 ALA N N 15 505.051 7.65228 . . 152 ALA N 25034 1 78 . 1 1 121 121 MET N N 15 520.833 10.8507 . . 153 MET N 25034 1 79 . 1 1 122 122 MET N N 15 531.915 16.976 . . 154 MET N 25034 1 80 . 1 1 123 123 GLN N N 15 512.821 18.4089 . . 155 GLN N 25034 1 81 . 1 1 124 124 ALA N N 15 505.051 17.8553 . . 156 ALA N 25034 1 82 . 1 1 125 125 LEU N N 15 581.395 43.9427 . . 157 LEU N 25034 1 83 . 1 1 126 126 LEU N N 15 512.821 26.2985 . . 158 LEU N 25034 1 84 . 1 1 127 127 GLY N N 15 531.915 25.464 . . 159 GLY N 25034 1 85 . 1 1 128 128 ALA N N 15 414.938 20.6608 . . 160 ALA N 25034 1 86 . 1 1 129 129 ARG N N 15 469.484 15.429 . . 161 ARG N 25034 1 87 . 1 1 137 137 ARG N N 15 440.529 13.5846 . . 169 ARG N 25034 1 88 . 1 1 138 138 ALA N N 15 436.681 17.1621 . . 170 ALA N 25034 1 89 . 1 1 140 140 LEU N N 15 456.621 12.5102 . . 172 LEU N 25034 1 90 . 1 1 141 141 LYS N N 15 859.845 12.5687 . . 173 LYS N 25034 1 stop_ save_ save_heteronuclear_T1_cChim600 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_cChim600 _Heteronucl_T1_list.Entry_ID 25034 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N HSQC' . . . 25034 2 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $NMRView . . 25034 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 23 23 ALA N N 15 602.41 10.8869 . . 7 ALA N 25034 2 2 . 1 1 24 24 ALA N N 15 649.351 25.2994 . . 8 ALA N 25034 2 3 . 1 1 25 25 VAL N N 15 613.497 18.8189 . . 9 VAL N 25034 2 4 . 1 1 26 26 GLU N N 15 647.249 4.60825 . . 10 GLU N 25034 2 5 . 1 1 27 27 GLN N N 15 709.22 20.1197 . . 11 GLN N 25034 2 6 . 1 1 28 28 LEU N N 15 675.676 13.6961 . . 12 LEU N 25034 2 7 . 1 1 29 29 THR N N 15 684.932 9.38262 . . 13 THR N 25034 2 8 . 1 1 30 30 GLU N N 15 625 11.7188 . . 14 GLU N 25034 2 9 . 1 1 31 31 GLU N N 15 611.247 6.35159 . . 15 GLU N 25034 2 10 . 1 1 32 32 GLN N N 15 645.161 24.974 . . 16 GLN N 25034 2 11 . 1 1 33 33 LYS N N 15 649.351 16.8663 . . 17 LYS N 25034 2 12 . 1 1 34 34 ASN N N 15 672.948 6.34002 . . 18 ASN N 25034 2 13 . 1 1 35 35 GLU N N 15 606.061 11.0193 . . 19 GLU N 25034 2 14 . 1 1 36 36 PHE N N 15 609.756 14.8721 . . 20 PHE N 25034 2 15 . 1 1 36 36 PHE N N 15 636.943 12.1709 . . 20 PHE N 25034 2 16 . 1 1 37 37 LYS N N 15 621.118 19.2894 . . 21 LYS N 25034 2 17 . 1 1 38 38 ALA N N 15 657.895 12.9848 . . 22 ALA N 25034 2 18 . 1 1 39 39 ALA N N 15 584.795 10.2596 . . 23 ALA N 25034 2 19 . 1 1 40 40 PHE N N 15 625 11.7188 . . 24 PHE N 25034 2 20 . 1 1 41 41 ASP N N 15 606.061 25.7117 . . 25 ASP N 25034 2 21 . 1 1 42 42 ILE N N 15 671.141 7.65731 . . 26 ILE N 25034 2 22 . 1 1 43 43 PHE N N 15 671.141 49.5473 . . 27 PHE N 25034 2 23 . 1 1 44 44 VAL N N 15 641.026 49.3097 . . 28 VAL N 25034 2 24 . 1 1 45 45 LEU N N 15 653.595 25.6312 . . 29 LEU N 25034 2 25 . 1 1 47 47 ALA N N 15 617.284 7.62079 . . 31 ALA N 25034 2 26 . 1 1 48 48 GLU N N 15 746.269 44.5534 . . 32 GLU N 25034 2 27 . 1 1 49 49 ASP N N 15 595.238 7.08617 . . 33 ASP N 25034 2 28 . 1 1 50 50 GLY N N 15 602.41 25.4028 . . 34 GLY N 25034 2 29 . 1 1 51 51 SER N N 15 649.351 16.8663 . . 35 SER N 25034 2 30 . 1 1 52 52 ILE N N 15 671.141 9.0086 . . 36 ILE N 25034 2 31 . 1 1 53 53 SER N N 15 699.301 39.1217 . . 37 SER N 25034 2 32 . 1 1 54 54 THR N N 15 666.667 35.5556 . . 38 THR N 25034 2 33 . 1 1 55 55 LYS N N 15 558.659 15.605 . . 39 LYS N 25034 2 34 . 1 1 56 56 GLU N N 15 632.911 28.0404 . . 40 GLU N 25034 2 35 . 1 1 57 57 LEU N N 15 552.486 15.262 . . 41 LEU N 25034 2 36 . 1 1 58 58 GLY N N 15 613.497 22.5827 . . 42 GLY N 25034 2 37 . 1 1 59 59 LYS N N 15 636.943 20.2848 . . 43 LYS N 25034 2 38 . 1 1 60 60 VAL N N 15 652.316 5.95722 . . 44 VAL N 25034 2 39 . 1 1 61 61 MET N N 15 617.284 26.6728 . . 45 MET N 25034 2 40 . 1 1 62 62 ARG N N 15 628.536 7.50608 . . 46 ARG N 25034 2 41 . 1 1 63 63 MET N N 15 625 19.5312 . . 47 MET N 25034 2 42 . 1 1 64 64 LEU N N 15 666.667 22.2222 . . 48 LEU N 25034 2 43 . 1 1 65 65 GLY N N 15 649.351 12.6497 . . 49 GLY N 25034 2 44 . 1 1 66 66 GLN N N 15 585.823 4.46145 . . 50 GLN N 25034 2 45 . 1 1 67 67 ASN N N 15 595.238 46.0601 . . 51 ASN N 25034 2 46 . 1 1 71 71 GLU N N 15 606.061 14.6924 . . 55 GLU N 25034 2 47 . 1 1 73 73 LEU N N 15 558.659 9.363 . . 57 LEU N 25034 2 48 . 1 1 74 74 GLN N N 15 587.889 3.80175 . . 58 GLN N 25034 2 49 . 1 1 75 75 GLU N N 15 621.118 11.5736 . . 59 GLU N 25034 2 50 . 1 1 76 76 MET N N 15 666.667 17.7778 . . 60 MET N 25034 2 51 . 1 1 77 77 ILE N N 15 653.595 29.903 . . 61 ILE N 25034 2 52 . 1 1 78 78 ASP N N 15 617.284 22.8624 . . 62 ASP N 25034 2 53 . 1 1 79 79 GLU N N 15 666.667 13.3333 . . 63 GLU N 25034 2 54 . 1 1 80 80 VAL N N 15 666.667 88.8889 . . 64 VAL N 25034 2 55 . 1 1 81 81 ASP N N 15 617.284 15.2416 . . 65 ASP N 25034 2 56 . 1 1 82 82 GLU N N 15 847.458 35.9092 . . 66 GLU N 25034 2 57 . 1 1 83 83 ASP N N 15 694.444 19.2901 . . 67 ASP N 25034 2 58 . 1 1 84 84 GLY N N 15 602.41 14.5159 . . 68 GLY N 25034 2 59 . 1 1 85 85 SER N N 15 591.716 17.5064 . . 69 SER N 25034 2 60 . 1 1 86 86 GLY N N 15 609.756 18.5901 . . 70 GLY N 25034 2 61 . 1 1 87 87 THR N N 15 529.101 19.5963 . . 71 THR N 25034 2 62 . 1 1 88 88 VAL N N 15 689.655 19.025 . . 72 VAL N 25034 2 63 . 1 1 89 89 ASP N N 15 684.932 32.8392 . . 73 ASP N 25034 2 64 . 1 1 90 90 PHE N N 15 672.948 6.79288 . . 74 PHE N 25034 2 65 . 1 1 91 91 ASP N N 15 641.026 16.4366 . . 75 ASP N 25034 2 66 . 1 1 92 92 GLU N N 15 584.795 10.2596 . . 76 GLU N 25034 2 67 . 1 1 93 93 PHE N N 15 625 23.4375 . . 77 PHE N 25034 2 68 . 1 1 94 94 LEU N N 15 564.972 15.9597 . . 78 LEU N 25034 2 69 . 1 1 95 95 VAL N N 15 617.284 15.2416 . . 79 VAL N 25034 2 70 . 1 1 96 96 MET N N 15 520.833 10.8507 . . 80 MET N 25034 2 71 . 1 1 98 98 VAL N N 15 595.238 31.8878 . . 82 VAL N 25034 2 72 . 1 1 100 100 CYS N N 15 555.556 27.7778 . . 84 CYS N 25034 2 73 . 1 1 101 101 MET N N 15 558.659 21.847 . . 85 MET N 25034 2 74 . 1 1 102 102 LYS N N 15 666.667 26.6667 . . 86 LYS N 25034 2 75 . 1 1 114 114 VAL N N 15 526.316 11.0803 . . 146 VAL N 25034 2 76 . 1 1 115 115 ARG N N 15 534.759 8.57903 . . 147 ARG N 25034 2 77 . 1 1 116 116 ILE N N 15 591.716 21.0077 . . 148 ILE N 25034 2 78 . 1 1 118 118 ALA N N 15 625 39.0625 . . 150 ALA N 25034 2 79 . 1 1 119 119 ASP N N 15 625 19.5312 . . 151 ASP N 25034 2 80 . 1 1 120 120 ALA N N 15 617.284 11.4312 . . 152 ALA N 25034 2 81 . 1 1 121 121 MET N N 15 621.118 11.5736 . . 153 MET N 25034 2 82 . 1 1 123 123 GLN N N 15 636.943 12.1709 . . 155 GLN N 25034 2 83 . 1 1 124 124 ALA N N 15 632.911 16.0231 . . 156 ALA N 25034 2 84 . 1 1 125 125 LEU N N 15 657.895 25.9695 . . 157 LEU N 25034 2 85 . 1 1 126 126 LEU N N 15 617.284 22.8624 . . 158 LEU N 25034 2 86 . 1 1 127 127 GLY N N 15 581.395 27.0416 . . 159 GLY N 25034 2 87 . 1 1 128 128 ALA N N 15 420.168 17.6541 . . 160 ALA N 25034 2 88 . 1 1 137 137 ARG N N 15 520.833 8.13802 . . 169 ARG N 25034 2 89 . 1 1 138 138 ALA N N 15 595.238 31.8878 . . 170 ALA N 25034 2 90 . 1 1 140 140 LEU N N 15 531.915 8.488 . . 172 LEU N 25034 2 91 . 1 1 141 141 LYS N N 15 932.836 5.2211 . . 173 LYS N 25034 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_cChim500 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_cChim500 _Heteronucl_T2_list.Entry_ID 25034 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '2D 1H-15N HSQC' . . . 25034 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $NMRView . . 25034 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 23 23 ALA N N 15 83.3333 3.47222 . . . . 7 ALA N 25034 1 2 . 1 1 24 24 ALA N N 15 90.0901 3.24649 . . . . 8 ALA N 25034 1 3 . 1 1 25 25 VAL N N 15 78.125 3.66211 . . . . 9 VAL N 25034 1 4 . 1 1 26 26 GLU N N 15 83.3333 2.08333 . . . . 10 GLU N 25034 1 5 . 1 1 27 27 GLN N N 15 97.0874 1.88519 . . . . 11 GLN N 25034 1 6 . 1 1 28 28 LEU N N 15 86.2069 3.71581 . . . . 12 LEU N 25034 1 7 . 1 1 29 29 THR N N 15 102.041 4.16493 . . . . 13 THR N 25034 1 8 . 1 1 30 30 GLU N N 15 88.4956 3.91573 . . . . 14 GLU N 25034 1 9 . 1 1 31 31 GLU N N 15 78.7402 2.48 . . . . 15 GLU N 25034 1 10 . 1 1 32 32 GLN N N 15 77.5194 3.60555 . . . . 16 GLN N 25034 1 11 . 1 1 33 33 LYS N N 15 87.7193 2.3084 . . . . 17 LYS N 25034 1 12 . 1 1 34 34 ASN N N 15 87.7193 4.61681 . . . . 18 ASN N 25034 1 13 . 1 1 35 35 GLU N N 15 109.89 4.83033 . . . . 19 GLU N 25034 1 14 . 1 1 36 36 PHE N N 15 71.4286 1.53061 . . . . 20 PHE N 25034 1 15 . 1 1 37 37 LYS N N 15 99.0099 7.84237 . . . . 21 LYS N 25034 1 16 . 1 1 38 38 ALA N N 15 85.4701 2.92205 . . . . 22 ALA N 25034 1 17 . 1 1 39 39 ALA N N 15 90.0901 4.05811 . . . . 23 ALA N 25034 1 18 . 1 1 40 40 PHE N N 15 78.125 4.88281 . . . . 24 PHE N 25034 1 19 . 1 1 41 41 ASP N N 15 89.2857 3.98597 . . . . 25 ASP N 25034 1 20 . 1 1 42 42 ILE N N 15 82.6446 3.41507 . . . . 26 ILE N 25034 1 21 . 1 1 43 43 PHE N N 15 57.8035 6.01423 . . . . 27 PHE N 25034 1 22 . 1 1 44 44 VAL N N 15 41.6667 5.20833 . . . . 28 VAL N 25034 1 23 . 1 1 45 45 LEU N N 15 80 5.76 . . . . 29 LEU N 25034 1 24 . 1 1 47 47 ALA N N 15 112.36 3.7874 . . . . 31 ALA N 25034 1 25 . 1 1 48 48 GLU N N 15 83.3333 4.16667 . . . . 32 GLU N 25034 1 26 . 1 1 49 49 ASP N N 15 85.4701 4.38308 . . . . 33 ASP N 25034 1 27 . 1 1 50 50 GLY N N 15 109.89 6.03792 . . . . 34 GLY N 25034 1 28 . 1 1 51 51 SER N N 15 108.696 4.7259 . . . . 35 SER N 25034 1 29 . 1 1 52 52 ILE N N 15 82.6446 3.41507 . . . . 36 ILE N 25034 1 30 . 1 1 53 53 SER N N 15 71.9424 7.246 . . . . 37 SER N 25034 1 31 . 1 1 54 54 THR N N 15 76.3359 4.66173 . . . . 38 THR N 25034 1 32 . 1 1 55 55 LYS N N 15 76.9231 4.14201 . . . . 39 LYS N 25034 1 33 . 1 1 56 56 GLU N N 15 86.2069 3.71581 . . . . 40 GLU N 25034 1 34 . 1 1 57 57 LEU N N 15 80 1.92 . . . . 41 LEU N 25034 1 35 . 1 1 58 58 GLY N N 15 98.0392 4.80584 . . . . 42 GLY N 25034 1 36 . 1 1 59 59 LYS N N 15 92.5926 3.42936 . . . . 43 LYS N 25034 1 37 . 1 1 60 60 VAL N N 15 84.0336 1.41233 . . . . 44 VAL N 25034 1 38 . 1 1 61 61 MET N N 15 89.2857 5.58036 . . . . 45 MET N 25034 1 39 . 1 1 62 62 ARG N N 15 90.0901 4.86973 . . . . 46 ARG N 25034 1 40 . 1 1 63 63 MET N N 15 103.093 3.18844 . . . . 47 MET N 25034 1 41 . 1 1 64 64 LEU N N 15 90.9091 2.47934 . . . . 48 LEU N 25034 1 42 . 1 1 65 65 GLY N N 15 90.9091 4.95868 . . . . 49 GLY N 25034 1 43 . 1 1 66 66 GLN N N 15 94.3396 3.55999 . . . . 50 GLN N 25034 1 44 . 1 1 69 69 THR N N 15 100 5 . . . . 53 THR N 25034 1 45 . 1 1 71 71 GLU N N 15 92.5926 6.00137 . . . . 55 GLU N 25034 1 46 . 1 1 73 73 LEU N N 15 101.01 4.08122 . . . . 57 LEU N 25034 1 47 . 1 1 75 75 GLU N N 15 79.3651 2.51953 . . . . 59 GLU N 25034 1 48 . 1 1 76 76 MET N N 15 81.9672 4.03117 . . . . 60 MET N 25034 1 49 . 1 1 77 77 ILE N N 15 86.2069 5.9453 . . . . 61 ILE N 25034 1 50 . 1 1 78 78 ASP N N 15 91.7431 3.36672 . . . . 62 ASP N 25034 1 51 . 1 1 79 79 GLU N N 15 87.7193 5.38627 . . . . 63 GLU N 25034 1 52 . 1 1 80 80 VAL N N 15 35.7143 3.82653 . . . . 64 VAL N 25034 1 53 . 1 1 81 81 ASP N N 15 111.111 2.46914 . . . . 65 ASP N 25034 1 54 . 1 1 82 82 GLU N N 15 101.01 5.10152 . . . . 66 GLU N 25034 1 55 . 1 1 83 83 ASP N N 15 86.2069 2.97265 . . . . 67 ASP N 25034 1 56 . 1 1 84 84 GLY N N 15 98.0392 4.80584 . . . . 68 GLY N 25034 1 57 . 1 1 85 85 SER N N 15 80 3.2 . . . . 69 SER N 25034 1 58 . 1 1 86 86 GLY N N 15 78.125 4.88281 . . . . 70 GLY N 25034 1 59 . 1 1 87 87 THR N N 15 82.6446 3.41507 . . . . 71 THR N 25034 1 60 . 1 1 88 88 VAL N N 15 80.6452 3.90219 . . . . 72 VAL N 25034 1 61 . 1 1 89 89 ASP N N 15 84.7458 7.18184 . . . . 73 ASP N 25034 1 62 . 1 1 90 90 PHE N N 15 91.7431 5.89176 . . . . 74 PHE N 25034 1 63 . 1 1 91 91 ASP N N 15 89.2857 2.39158 . . . . 75 ASP N 25034 1 64 . 1 1 92 92 GLU N N 15 88.4956 4.69888 . . . . 76 GLU N 25034 1 65 . 1 1 93 93 PHE N N 15 87.7193 6.92521 . . . . 77 PHE N 25034 1 66 . 1 1 94 94 LEU N N 15 80 5.76 . . . . 78 LEU N 25034 1 67 . 1 1 95 95 VAL N N 15 103.093 4.25125 . . . . 79 VAL N 25034 1 68 . 1 1 96 96 MET N N 15 103.093 4.25125 . . . . 80 MET N 25034 1 69 . 1 1 98 98 VAL N N 15 85.4701 6.57462 . . . . 82 VAL N 25034 1 70 . 1 1 100 100 CYS N N 15 93.4579 4.36719 . . . . 84 CYS N 25034 1 71 . 1 1 101 101 MET N N 15 102.041 4.16493 . . . . 85 MET N 25034 1 72 . 1 1 102 102 LYS N N 15 90.9091 3.30579 . . . . 86 LYS N 25034 1 73 . 1 1 114 114 VAL N N 15 88.4956 5.48203 . . . . 146 VAL N 25034 1 74 . 1 1 115 115 ARG N N 15 100 2 . . . . 147 ARG N 25034 1 75 . 1 1 116 116 ILE N N 15 99.0099 5.88178 . . . . 148 ILE N 25034 1 76 . 1 1 118 118 ALA N N 15 82.6446 6.83013 . . . . 150 ALA N 25034 1 77 . 1 1 119 119 ASP N N 15 88.4956 3.13259 . . . . 151 ASP N 25034 1 78 . 1 1 120 120 ALA N N 15 93.4579 4.36719 . . . . 152 ALA N 25034 1 79 . 1 1 121 121 MET N N 15 80 3.2 . . . . 153 MET N 25034 1 80 . 1 1 122 122 MET N N 15 90.9091 4.13223 . . . . 154 MET N 25034 1 81 . 1 1 123 123 GLN N N 15 90.9091 2.47934 . . . . 155 GLN N 25034 1 82 . 1 1 124 124 ALA N N 15 86.9565 5.29301 . . . . 156 ALA N 25034 1 83 . 1 1 125 125 LEU N N 15 81.3008 7.2708 . . . . 157 LEU N 25034 1 84 . 1 1 126 126 LEU N N 15 87.7193 3.84734 . . . . 158 LEU N 25034 1 85 . 1 1 127 127 GLY N N 15 104.167 6.51042 . . . . 159 GLY N 25034 1 86 . 1 1 128 128 ALA N N 15 123.457 10.6691 . . . . 160 ALA N 25034 1 87 . 1 1 129 129 ARG N N 15 94.3396 4.44998 . . . . 161 ARG N 25034 1 88 . 1 1 137 137 ARG N N 15 149.254 8.91067 . . . . 169 ARG N 25034 1 89 . 1 1 138 138 ALA N N 15 196.078 7.68935 . . . . 170 ALA N 25034 1 90 . 1 1 140 140 LEU N N 15 185.185 10.2881 . . . . 172 LEU N 25034 1 91 . 1 1 141 141 LYS N N 15 512.821 49.9671 . . . . 173 LYS N 25034 1 stop_ save_ save_heteronuclear_T2_cChim600 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_cChim600 _Heteronucl_T2_list.Entry_ID 25034 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '2D 1H-15N HSQC' . . . 25034 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $NMRView . . 25034 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 23 23 ALA N N 15 78.7402 1.24 . . . . 7 ALA N 25034 2 2 . 1 1 24 24 ALA N N 15 81.3008 2.64393 . . . . 8 ALA N 25034 2 3 . 1 1 25 25 VAL N N 15 71.7875 0.669948 . . . . 9 VAL N 25034 2 4 . 1 1 26 26 GLU N N 15 79.6813 0.761893 . . . . 10 GLU N 25034 2 5 . 1 1 27 27 GLN N N 15 106.383 3.3952 . . . . 11 GLN N 25034 2 6 . 1 1 28 28 LEU N N 15 82.1018 0.943699 . . . . 12 LEU N 25034 2 7 . 1 1 29 29 THR N N 15 93.7207 0.878357 . . . . 13 THR N 25034 2 8 . 1 1 30 30 GLU N N 15 78.125 1.2207 . . . . 14 GLU N 25034 2 9 . 1 1 31 31 GLU N N 15 81.9672 2.01559 . . . . 15 GLU N 25034 2 10 . 1 1 32 32 GLN N N 15 74.6269 1.67075 . . . . 16 GLN N 25034 2 11 . 1 1 33 33 LYS N N 15 80.6452 1.30073 . . . . 17 LYS N 25034 2 12 . 1 1 34 34 ASN N N 15 77.6398 0.90419 . . . . 18 ASN N 25034 2 13 . 1 1 35 35 GLU N N 15 111.857 2.12703 . . . . 19 GLU N 25034 2 14 . 1 1 36 36 PHE N N 15 73.5294 2.70329 . . . . 20 PHE N 25034 2 15 . 1 1 36 36 PHE N N 15 75.188 2.82662 . . . . 20 PHE N 25034 2 16 . 1 1 37 37 LYS N N 15 74.6269 2.22767 . . . . 21 LYS N 25034 2 17 . 1 1 38 38 ALA N N 15 75.3012 0.907243 . . . . 22 ALA N 25034 2 18 . 1 1 39 39 ALA N N 15 81.9672 2.01559 . . . . 23 ALA N 25034 2 19 . 1 1 40 40 PHE N N 15 78.125 1.2207 . . . . 24 PHE N 25034 2 20 . 1 1 41 41 ASP N N 15 81.6327 1.13286 . . . . 25 ASP N 25034 2 21 . 1 1 42 42 ILE N N 15 83.3333 2.08333 . . . . 26 ILE N 25034 2 22 . 1 1 43 43 PHE N N 15 41.1523 3.21767 . . . . 27 PHE N 25034 2 23 . 1 1 44 44 VAL N N 15 29.4118 2.59516 . . . . 28 VAL N 25034 2 24 . 1 1 45 45 LEU N N 15 59.5238 1.41723 . . . . 29 LEU N 25034 2 25 . 1 1 47 47 ALA N N 15 93.4579 1.74688 . . . . 31 ALA N 25034 2 26 . 1 1 48 48 GLU N N 15 95.2381 6.34921 . . . . 32 GLU N 25034 2 27 . 1 1 49 49 ASP N N 15 86.2069 1.48633 . . . . 33 ASP N 25034 2 28 . 1 1 50 50 GLY N N 15 89.2857 3.18878 . . . . 34 GLY N 25034 2 29 . 1 1 51 51 SER N N 15 97.0874 4.71298 . . . . 35 SER N 25034 2 30 . 1 1 52 52 ILE N N 15 75.188 3.39194 . . . . 36 ILE N 25034 2 31 . 1 1 53 53 SER N N 15 60.241 2.54028 . . . . 37 SER N 25034 2 32 . 1 1 54 54 THR N N 15 56.8182 2.25981 . . . . 38 THR N 25034 2 33 . 1 1 55 55 LYS N N 15 91.7431 3.36672 . . . . 39 LYS N 25034 2 34 . 1 1 56 56 GLU N N 15 67.1141 2.25215 . . . . 40 GLU N 25034 2 35 . 1 1 57 57 LEU N N 15 74.0741 1.64609 . . . . 41 LEU N 25034 2 36 . 1 1 58 58 GLY N N 15 82.6446 2.73205 . . . . 42 GLY N 25034 2 37 . 1 1 59 59 LYS N N 15 79.4913 0.947829 . . . . 43 LYS N 25034 2 38 . 1 1 60 60 VAL N N 15 76.3359 1.74815 . . . . 44 VAL N 25034 2 39 . 1 1 61 61 MET N N 15 73.5294 1.62197 . . . . 45 MET N 25034 2 40 . 1 1 62 62 ARG N N 15 78.4314 0.922722 . . . . 46 ARG N 25034 2 41 . 1 1 63 63 MET N N 15 71.9424 1.55271 . . . . 47 MET N 25034 2 42 . 1 1 64 64 LEU N N 15 87.7193 1.53894 . . . . 48 LEU N 25034 2 43 . 1 1 65 65 GLY N N 15 87.108 0.758781 . . . . 49 GLY N 25034 2 44 . 1 1 66 66 GLN N N 15 92.4214 1.53751 . . . . 50 GLN N 25034 2 45 . 1 1 67 67 ASN N N 15 106.383 11.3173 . . . . 51 ASN N 25034 2 46 . 1 1 71 71 GLU N N 15 90.0901 1.62324 . . . . 55 GLU N 25034 2 47 . 1 1 73 73 LEU N N 15 102.041 2.08247 . . . . 57 LEU N 25034 2 48 . 1 1 74 74 GLN N N 15 92.4214 1.53751 . . . . 58 GLN N 25034 2 49 . 1 1 75 75 GLU N N 15 80.2568 1.15941 . . . . 59 GLU N 25034 2 50 . 1 1 76 76 MET N N 15 81.3008 2.64393 . . . . 60 MET N 25034 2 51 . 1 1 77 77 ILE N N 15 80 5.76 . . . . 61 ILE N 25034 2 52 . 1 1 78 78 ASP N N 15 75.188 2.26129 . . . . 62 ASP N 25034 2 53 . 1 1 79 79 GLU N N 15 90.9091 2.47934 . . . . 63 GLU N 25034 2 54 . 1 1 80 80 VAL N N 15 37.037 2.74348 . . . . 64 VAL N 25034 2 55 . 1 1 81 81 ASP N N 15 77.5194 4.8074 . . . . 65 ASP N 25034 2 56 . 1 1 82 82 GLU N N 15 101.01 4.08122 . . . . 66 GLU N 25034 2 57 . 1 1 83 83 ASP N N 15 78.4929 1.17062 . . . . 67 ASP N 25034 2 58 . 1 1 84 84 GLY N N 15 84.7458 2.87274 . . . . 68 GLY N 25034 2 59 . 1 1 85 85 SER N N 15 84.7458 2.15455 . . . . 69 SER N 25034 2 60 . 1 1 86 86 GLY N N 15 84.0336 3.53082 . . . . 70 GLY N 25034 2 61 . 1 1 87 87 THR N N 15 68.4932 1.87652 . . . . 71 THR N 25034 2 62 . 1 1 88 88 VAL N N 15 86.9565 6.04915 . . . . 72 VAL N 25034 2 63 . 1 1 89 89 ASP N N 15 72.4638 4.2008 . . . . 73 ASP N 25034 2 64 . 1 1 90 90 PHE N N 15 77.6398 0.84391 . . . . 74 PHE N 25034 2 65 . 1 1 91 91 ASP N N 15 88.4956 3.13259 . . . . 75 ASP N 25034 2 66 . 1 1 92 92 GLU N N 15 95.2381 1.81406 . . . . 76 GLU N 25034 2 67 . 1 1 93 93 PHE N N 15 78.125 2.44141 . . . . 77 PHE N 25034 2 68 . 1 1 94 94 LEU N N 15 74.0741 2.19479 . . . . 78 LEU N 25034 2 69 . 1 1 95 95 VAL N N 15 86.2069 2.97265 . . . . 79 VAL N 25034 2 70 . 1 1 96 96 MET N N 15 144.718 2.09432 . . . . 80 MET N 25034 2 71 . 1 1 98 98 VAL N N 15 80.6452 3.90219 . . . . 82 VAL N 25034 2 72 . 1 1 100 100 CYS N N 15 88.4956 4.69888 . . . . 84 CYS N 25034 2 73 . 1 1 101 101 MET N N 15 80.6452 2.60146 . . . . 85 MET N 25034 2 74 . 1 1 102 102 LYS N N 15 85.4701 3.65257 . . . . 86 LYS N 25034 2 75 . 1 1 114 114 VAL N N 15 86.2069 2.97265 . . . . 146 VAL N 25034 2 76 . 1 1 115 115 ARG N N 15 91.7431 2.52504 . . . . 147 ARG N 25034 2 77 . 1 1 116 116 ILE N N 15 84.0336 3.53082 . . . . 148 ILE N 25034 2 78 . 1 1 118 118 ALA N N 15 61.3497 3.76378 . . . . 150 ALA N 25034 2 79 . 1 1 119 119 ASP N N 15 83.3333 3.47222 . . . . 151 ASP N 25034 2 80 . 1 1 120 120 ALA N N 15 74.0741 2.19479 . . . . 152 ALA N 25034 2 81 . 1 1 121 121 MET N N 15 79.3651 1.88964 . . . . 153 MET N 25034 2 82 . 1 1 123 123 GLN N N 15 78.125 1.83105 . . . . 155 GLN N 25034 2 83 . 1 1 124 124 ALA N N 15 72.4638 2.1004 . . . . 156 ALA N 25034 2 84 . 1 1 125 125 LEU N N 15 72.9927 4.26235 . . . . 157 LEU N 25034 2 85 . 1 1 126 126 LEU N N 15 101.01 8.16243 . . . . 158 LEU N 25034 2 86 . 1 1 127 127 GLY N N 15 78.125 3.05176 . . . . 159 GLY N 25034 2 87 . 1 1 128 128 ALA N N 15 89.2857 3.18878 . . . . 160 ALA N 25034 2 88 . 1 1 137 137 ARG N N 15 139.665 3.121 . . . . 169 ARG N 25034 2 89 . 1 1 138 138 ALA N N 15 177.305 3.14371 . . . . 170 ALA N 25034 2 90 . 1 1 140 140 LEU N N 15 148.148 2.41427 . . . . 172 LEU N 25034 2 91 . 1 1 141 141 LYS N N 15 588.235 138.408 . . . . 173 LYS N 25034 2 stop_ save_