data_25035 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25035 _Entry.Title ; Amide 1H and 15N chemical shift assignments and 15N relaxation parameters of the troponin C-troponin I hybrid proteins cChimeraX ; _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. . 25035 2 Brian Sykes . D. . 25035 3 Olivier Julien . . . 25035 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25035 heteronucl_NOEs 2 25035 heteronucl_T1_relaxation 2 25035 heteronucl_T2_relaxation 2 25035 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 25035 '1H chemical shifts' 101 25035 '15N chemical shifts' 101 25035 'heteronuclear NOE values' 193 25035 'T1 relaxation values' 194 25035 'T2 relaxation values' 201 25035 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' 25035 1 . . 2014-09-18 2014-06-20 original author 'original release' 25035 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25034 'troponin C-troponin I hybrid proteins cChimera' 25035 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25035 _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. . 25035 1 2 Olivier Julien O. . . 25035 1 3 Brian Sykes B. D. . 25035 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25035 _Assembly.ID 1 _Assembly.Name 'cChimeraX 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 cChimeraX 1 $cChimeraX A . yes native no no . . . 25035 1 2 'CALCIUM ION' 2 $entity_CA B . no native no no . . . 25035 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cChimeraX _Entity.Sf_category entity _Entity.Sf_framecode cChimeraX _Entity.Entry_ID 25035 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cChimeraX _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 ; MHHHHHHGGLVPRGSMDDIY KAAVEQLTEEQKNEFKAAFD IFVLGAEDGSISTKELGKVM RMLGQNPTPEELQEMIDEVD EDGSGTVDFDEFLVMMVRCM KDDSENLYFQGRRVRISADA MMQALLGARAKESLDLRAHL K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues -15 to -7 correspond to the His tag. Residues -6 to -1 correspond to the thrombin cleavage site. Residues 1 to 89 correspond to residues 1 to 89 of cNTnC. Residues 90 to 96 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 1.25e-53 . . . . 25035 1 2 no BMRB 15388 . F153W . . . . . 63.12 161 98.88 98.88 1.25e-53 . . . . 25035 1 3 no BMRB 15400 . F153(FTR) . . . . . 63.12 161 98.88 98.88 1.17e-53 . . . . 25035 1 4 no BMRB 15427 . F104(FTR) . . . . . 63.12 161 98.88 98.88 1.25e-53 . . . . 25035 1 5 no BMRB 16190 . cNTnC . . . . . 63.12 89 98.88 98.88 1.51e-54 . . . . 25035 1 6 no BMRB 16752 . TnC . . . . . 63.12 161 98.88 98.88 4.10e-54 . . . . 25035 1 7 no BMRB 17103 . cNTnC . . . . . 63.12 89 98.88 98.88 4.61e-55 . . . . 25035 1 8 no BMRB 19789 . cNTnC . . . . . 63.12 89 98.88 98.88 4.61e-55 . . . . 25035 1 9 no BMRB 25120 . cTnC . . . . . 63.12 161 98.88 98.88 1.41e-53 . . . . 25035 1 10 no BMRB 25495 . cNTnC . . . . . 63.12 89 98.88 98.88 4.61e-55 . . . . 25035 1 11 no BMRB 25797 . entity_1 . . . . . 63.12 89 97.75 97.75 1.63e-53 . . . . 25035 1 12 no PDB 1AJ4 . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" . . . . . 61.70 161 98.85 98.85 4.59e-52 . . . . 25035 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 4.61e-55 . . . . 25035 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 1.59e-53 . . . . 25035 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 1.59e-53 . . . . 25035 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 1.59e-53 . . . . 25035 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 4.10e-54 . . . . 25035 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 4.61e-55 . . . . 25035 1 19 no PDB 1MXL . "Structure Of Cardiac Troponin C-troponin I Complex" . . . . . 63.12 89 98.88 98.88 4.61e-55 . . . . 25035 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 4.61e-55 . . . . 25035 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 9.93e-54 . . . . 25035 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 9.93e-54 . . . . 25035 1 23 no PDB 2CTN . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" . . . . . 61.70 89 98.85 98.85 3.73e-53 . . . . 25035 1 24 no PDB 2JT0 . "Solution Structure Of F104w Cardiac Troponin C" . . . . . 63.12 161 98.88 98.88 1.25e-53 . . . . 25035 1 25 no PDB 2JT3 . "Solution Structure Of F153w Cardiac Troponin C" . . . . . 63.12 161 98.88 98.88 1.25e-53 . . . . 25035 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 1.17e-53 . . . . 25035 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 1.17e-53 . . . . 25035 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 1.51e-54 . . . . 25035 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 1.17e-54 . . . . 25035 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 4.61e-55 . . . . 25035 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 4.61e-55 . . . . 25035 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 4.61e-55 . . . . 25035 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 4.61e-55 . . . . 25035 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 4.61e-55 . . . . 25035 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 4.61e-55 . . . . 25035 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 4.61e-55 . . . . 25035 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 4.88e-54 . . . . 25035 1 38 no DBJ BAA02369 . "cardiac troponin C [Gallus gallus]" . . . . . 63.12 161 98.88 98.88 4.10e-54 . . . . 25035 1 39 no DBJ BAG36483 . "unnamed protein product [Homo sapiens]" . . . . . 63.12 161 98.88 98.88 4.43e-54 . . . . 25035 1 40 no EMBL CAA30736 . "unnamed protein product [Homo sapiens]" . . . . . 63.12 161 98.88 98.88 4.43e-54 . . . . 25035 1 41 no EMBL CAG46663 . "TNNC1 [Homo sapiens]" . . . . . 63.12 161 98.88 98.88 4.43e-54 . . . . 25035 1 42 no EMBL CAG46683 . "TNNC1 [Homo sapiens]" . . . . . 63.12 161 98.88 98.88 4.43e-54 . . . . 25035 1 43 no GB AAA36772 . "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" . . . . . 63.12 161 98.88 98.88 4.43e-54 . . . . 25035 1 44 no GB AAA37492 . "slow/cardiac troponin C, partial [Mus musculus]" . . . . . 63.12 161 98.88 98.88 4.48e-54 . . . . 25035 1 45 no GB AAA37493 . "slow/cardiac troponin C [Mus musculus]" . . . . . 63.12 161 98.88 98.88 4.48e-54 . . . . 25035 1 46 no GB AAA48654 . "slow muscle troponin C [Gallus gallus]" . . . . . 63.12 161 98.88 98.88 4.10e-54 . . . . 25035 1 47 no GB AAB91994 . "cardiac ventricular troponin C [Homo sapiens]" . . . . . 63.12 160 98.88 98.88 5.00e-54 . . . . 25035 1 48 no PIR S07450 . "troponin C - quail [Phasianidae gen. sp.]" . . . . . 63.12 161 97.75 98.88 9.77e-54 . . . . 25035 1 49 no PIR TPHUCC . "troponin C, cardiac and slow skeletal muscle - human" . . . . . 63.12 161 98.88 98.88 4.43e-54 . . . . 25035 1 50 no PRF 1403394A . "slow/cardiac troponin C [Phasianidae gen. sp.]" . . . . . 63.12 161 97.75 98.88 9.77e-54 . . . . 25035 1 51 no PRF 1510257A . "troponin C" . . . . . 63.12 161 98.88 98.88 3.89e-54 . . . . 25035 1 52 no PRF 750650A . "troponin c,cardiac" . . . . . 63.12 161 98.88 98.88 3.89e-54 . . . . 25035 1 53 no REF NP_001029277 . "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" . . . . . 63.12 161 98.88 98.88 4.48e-54 . . . . 25035 1 54 no REF NP_001029523 . "troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 63.12 161 98.88 98.88 3.89e-54 . . . . 25035 1 55 no REF NP_001123715 . "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" . . . . . 63.12 161 98.88 98.88 3.89e-54 . . . . 25035 1 56 no REF NP_001272501 . "troponin C, slow skeletal and cardiac muscles [Capra hircus]" . . . . . 63.12 161 98.88 98.88 3.89e-54 . . . . 25035 1 57 no REF NP_001291793 . "troponin C type 1 (slow) [Ailuropoda melanoleuca]" . . . . . 63.12 161 98.88 98.88 5.21e-54 . . . . 25035 1 58 no SP P02591 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 63.12 161 98.88 98.88 4.43e-54 . . . . 25035 1 59 no SP P05936 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 63.12 161 97.75 98.88 9.77e-54 . . . . 25035 1 60 no SP P09860 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 63.12 161 98.88 98.88 4.10e-54 . . . . 25035 1 61 no SP P19123 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 63.12 161 98.88 98.88 4.48e-54 . . . . 25035 1 62 no SP P63315 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 63.12 161 98.88 98.88 3.89e-54 . . . . 25035 1 63 no TPG DAA16908 . "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 63.12 161 98.88 98.88 3.89e-54 . . . . 25035 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cardiac muscle contraction' 25035 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 -15 MET . 25035 1 2 -14 HIS . 25035 1 3 -13 HIS . 25035 1 4 -12 HIS . 25035 1 5 -11 HIS . 25035 1 6 -10 HIS . 25035 1 7 -9 HIS . 25035 1 8 -8 GLY . 25035 1 9 -7 GLY . 25035 1 10 -6 LEU . 25035 1 11 -5 VAL . 25035 1 12 -4 PRO . 25035 1 13 -3 ARG . 25035 1 14 -2 GLY . 25035 1 15 -1 SER . 25035 1 16 1 MET . 25035 1 17 2 ASP . 25035 1 18 3 ASP . 25035 1 19 4 ILE . 25035 1 20 5 TYR . 25035 1 21 6 LYS . 25035 1 22 7 ALA . 25035 1 23 8 ALA . 25035 1 24 9 VAL . 25035 1 25 10 GLU . 25035 1 26 11 GLN . 25035 1 27 12 LEU . 25035 1 28 13 THR . 25035 1 29 14 GLU . 25035 1 30 15 GLU . 25035 1 31 16 GLN . 25035 1 32 17 LYS . 25035 1 33 18 ASN . 25035 1 34 19 GLU . 25035 1 35 20 PHE . 25035 1 36 21 LYS . 25035 1 37 22 ALA . 25035 1 38 23 ALA . 25035 1 39 24 PHE . 25035 1 40 25 ASP . 25035 1 41 26 ILE . 25035 1 42 27 PHE . 25035 1 43 28 VAL . 25035 1 44 29 LEU . 25035 1 45 30 GLY . 25035 1 46 31 ALA . 25035 1 47 32 GLU . 25035 1 48 33 ASP . 25035 1 49 34 GLY . 25035 1 50 35 SER . 25035 1 51 36 ILE . 25035 1 52 37 SER . 25035 1 53 38 THR . 25035 1 54 39 LYS . 25035 1 55 40 GLU . 25035 1 56 41 LEU . 25035 1 57 42 GLY . 25035 1 58 43 LYS . 25035 1 59 44 VAL . 25035 1 60 45 MET . 25035 1 61 46 ARG . 25035 1 62 47 MET . 25035 1 63 48 LEU . 25035 1 64 49 GLY . 25035 1 65 50 GLN . 25035 1 66 51 ASN . 25035 1 67 52 PRO . 25035 1 68 53 THR . 25035 1 69 54 PRO . 25035 1 70 55 GLU . 25035 1 71 56 GLU . 25035 1 72 57 LEU . 25035 1 73 58 GLN . 25035 1 74 59 GLU . 25035 1 75 60 MET . 25035 1 76 61 ILE . 25035 1 77 62 ASP . 25035 1 78 63 GLU . 25035 1 79 64 VAL . 25035 1 80 65 ASP . 25035 1 81 66 GLU . 25035 1 82 67 ASP . 25035 1 83 68 GLY . 25035 1 84 69 SER . 25035 1 85 70 GLY . 25035 1 86 71 THR . 25035 1 87 72 VAL . 25035 1 88 73 ASP . 25035 1 89 74 PHE . 25035 1 90 75 ASP . 25035 1 91 76 GLU . 25035 1 92 77 PHE . 25035 1 93 78 LEU . 25035 1 94 79 VAL . 25035 1 95 80 MET . 25035 1 96 81 MET . 25035 1 97 82 VAL . 25035 1 98 83 ARG . 25035 1 99 84 CYS . 25035 1 100 85 MET . 25035 1 101 86 LYS . 25035 1 102 87 ASP . 25035 1 103 88 ASP . 25035 1 104 89 SER . 25035 1 105 90 GLU . 25035 1 106 91 ASN . 25035 1 107 92 LEU . 25035 1 108 93 TYR . 25035 1 109 94 PHE . 25035 1 110 95 GLN . 25035 1 111 96 GLY . 25035 1 112 144 ARG . 25035 1 113 145 ARG . 25035 1 114 146 VAL . 25035 1 115 147 ARG . 25035 1 116 148 ILE . 25035 1 117 149 SER . 25035 1 118 150 ALA . 25035 1 119 151 ASP . 25035 1 120 152 ALA . 25035 1 121 153 MET . 25035 1 122 154 MET . 25035 1 123 155 GLN . 25035 1 124 156 ALA . 25035 1 125 157 LEU . 25035 1 126 158 LEU . 25035 1 127 159 GLY . 25035 1 128 160 ALA . 25035 1 129 161 ARG . 25035 1 130 162 ALA . 25035 1 131 163 LYS . 25035 1 132 164 GLU . 25035 1 133 165 SER . 25035 1 134 166 LEU . 25035 1 135 167 ASP . 25035 1 136 168 LEU . 25035 1 137 169 ARG . 25035 1 138 170 ALA . 25035 1 139 171 HIS . 25035 1 140 172 LEU . 25035 1 141 173 LYS . 25035 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 25035 1 . HIS 2 2 25035 1 . HIS 3 3 25035 1 . HIS 4 4 25035 1 . HIS 5 5 25035 1 . HIS 6 6 25035 1 . HIS 7 7 25035 1 . GLY 8 8 25035 1 . GLY 9 9 25035 1 . LEU 10 10 25035 1 . VAL 11 11 25035 1 . PRO 12 12 25035 1 . ARG 13 13 25035 1 . GLY 14 14 25035 1 . SER 15 15 25035 1 . MET 16 16 25035 1 . ASP 17 17 25035 1 . ASP 18 18 25035 1 . ILE 19 19 25035 1 . TYR 20 20 25035 1 . LYS 21 21 25035 1 . ALA 22 22 25035 1 . ALA 23 23 25035 1 . VAL 24 24 25035 1 . GLU 25 25 25035 1 . GLN 26 26 25035 1 . LEU 27 27 25035 1 . THR 28 28 25035 1 . GLU 29 29 25035 1 . GLU 30 30 25035 1 . GLN 31 31 25035 1 . LYS 32 32 25035 1 . ASN 33 33 25035 1 . GLU 34 34 25035 1 . PHE 35 35 25035 1 . LYS 36 36 25035 1 . ALA 37 37 25035 1 . ALA 38 38 25035 1 . PHE 39 39 25035 1 . ASP 40 40 25035 1 . ILE 41 41 25035 1 . PHE 42 42 25035 1 . VAL 43 43 25035 1 . LEU 44 44 25035 1 . GLY 45 45 25035 1 . ALA 46 46 25035 1 . GLU 47 47 25035 1 . ASP 48 48 25035 1 . GLY 49 49 25035 1 . SER 50 50 25035 1 . ILE 51 51 25035 1 . SER 52 52 25035 1 . THR 53 53 25035 1 . LYS 54 54 25035 1 . GLU 55 55 25035 1 . LEU 56 56 25035 1 . GLY 57 57 25035 1 . LYS 58 58 25035 1 . VAL 59 59 25035 1 . MET 60 60 25035 1 . ARG 61 61 25035 1 . MET 62 62 25035 1 . LEU 63 63 25035 1 . GLY 64 64 25035 1 . GLN 65 65 25035 1 . ASN 66 66 25035 1 . PRO 67 67 25035 1 . THR 68 68 25035 1 . PRO 69 69 25035 1 . GLU 70 70 25035 1 . GLU 71 71 25035 1 . LEU 72 72 25035 1 . GLN 73 73 25035 1 . GLU 74 74 25035 1 . MET 75 75 25035 1 . ILE 76 76 25035 1 . ASP 77 77 25035 1 . GLU 78 78 25035 1 . VAL 79 79 25035 1 . ASP 80 80 25035 1 . GLU 81 81 25035 1 . ASP 82 82 25035 1 . GLY 83 83 25035 1 . SER 84 84 25035 1 . GLY 85 85 25035 1 . THR 86 86 25035 1 . VAL 87 87 25035 1 . ASP 88 88 25035 1 . PHE 89 89 25035 1 . ASP 90 90 25035 1 . GLU 91 91 25035 1 . PHE 92 92 25035 1 . LEU 93 93 25035 1 . VAL 94 94 25035 1 . MET 95 95 25035 1 . MET 96 96 25035 1 . VAL 97 97 25035 1 . ARG 98 98 25035 1 . CYS 99 99 25035 1 . MET 100 100 25035 1 . LYS 101 101 25035 1 . ASP 102 102 25035 1 . ASP 103 103 25035 1 . SER 104 104 25035 1 . GLU 105 105 25035 1 . ASN 106 106 25035 1 . LEU 107 107 25035 1 . TYR 108 108 25035 1 . PHE 109 109 25035 1 . GLN 110 110 25035 1 . GLY 111 111 25035 1 . ARG 112 112 25035 1 . ARG 113 113 25035 1 . VAL 114 114 25035 1 . ARG 115 115 25035 1 . ILE 116 116 25035 1 . SER 117 117 25035 1 . ALA 118 118 25035 1 . ASP 119 119 25035 1 . ALA 120 120 25035 1 . MET 121 121 25035 1 . MET 122 122 25035 1 . GLN 123 123 25035 1 . ALA 124 124 25035 1 . LEU 125 125 25035 1 . LEU 126 126 25035 1 . GLY 127 127 25035 1 . ALA 128 128 25035 1 . ARG 129 129 25035 1 . ALA 130 130 25035 1 . LYS 131 131 25035 1 . GLU 132 132 25035 1 . SER 133 133 25035 1 . LEU 134 134 25035 1 . ASP 135 135 25035 1 . LEU 136 136 25035 1 . ARG 137 137 25035 1 . ALA 138 138 25035 1 . HIS 139 139 25035 1 . LEU 140 140 25035 1 . LYS 141 141 25035 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 25035 _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 25035 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 25035 2 CA 'Three letter code' 25035 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 25035 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 25035 _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 $cChimeraX . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 25035 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 25035 _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 $cChimeraX . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pet3a . . . . . . 25035 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 25035 _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 25035 CA [Ca++] SMILES CACTVS 3.341 25035 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 25035 CA [Ca+2] SMILES ACDLabs 10.04 25035 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 25035 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25035 CA InChI=1S/Ca/q+2 InChI InChI 1.03 25035 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 25035 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25035 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 . 25035 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25035 _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 cChimeraX '[U-100% 15N]' . . 1 $cChimeraX . . . 0.5 0.8 mM 0.1 . . . 25035 1 2 Ca2+ 'natural abundance' . . 2 $entity_CA . . 2 . . mM . . . . 25035 1 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 25035 1 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25035 1 5 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 25035 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25035 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 25035 _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 303 . K 25035 1 pH 6.9 . pH 25035 1 pressure 1 . atm 25035 1 'ionic strength' 0.1 . M 25035 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25035 _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' . . 25035 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25035 1 'data analysis' 25035 1 'peak picking' 25035 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25035 _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 . . 25035 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25035 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25035 _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' . . 25035 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25035 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25035 _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' . . 25035 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25035 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 25035 _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 25035 _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 25035 _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 25035 _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 . . . 25035 1 2 spectrometer_2 Varian INOVA . 500 . . . 25035 1 3 spectrometer_3 Varian INOVA . 600 . . . 25035 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 25035 _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 . . . . . . . . . . . . . . . . 25035 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25035 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25035 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25035 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25035 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25035 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 25035 _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 . . . . . . . . . 25035 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25035 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25035 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 25035 _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' . . . 25035 1 2 '3D 1H-15N NOESY' . . . 25035 1 3 '3D 1H-15N TOCSY' . . . 25035 1 4 '3D HNHA' . . . 25035 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 8 8 GLY CA C 13 45.5219 0.0000 . 1 . . . . -8 GLY CA . 25035 1 2 . 1 1 9 9 GLY H H 1 8.3448 0.0016 . 1 . . . . -7 GLY H . 25035 1 3 . 1 1 9 9 GLY CA C 13 45.2116 0.0518 . 1 . . . . -7 GLY CA . 25035 1 4 . 1 1 9 9 GLY N N 15 108.9024 0.1195 . 1 . . . . -7 GLY N . 25035 1 5 . 1 1 10 10 LEU H H 1 8.1405 0.0018 . 1 . . . . -6 LEU H . 25035 1 6 . 1 1 10 10 LEU CA C 13 55.6184 0.0000 . 1 . . . . -6 LEU CA . 25035 1 7 . 1 1 10 10 LEU CB C 13 42.1496 0.0000 . 1 . . . . -6 LEU CB . 25035 1 8 . 1 1 10 10 LEU N N 15 121.7447 0.1071 . 1 . . . . -6 LEU N . 25035 1 9 . 1 1 12 12 PRO CA C 13 63.1270 0.0349 . 1 . . . . -4 PRO CA . 25035 1 10 . 1 1 12 12 PRO CB C 13 32.1402 0.0104 . 1 . . . . -4 PRO CB . 25035 1 11 . 1 1 13 13 ARG H H 1 8.5026 0.0027 . 1 . . . . -3 ARG H . 25035 1 12 . 1 1 13 13 ARG CA C 13 56.5091 0.0197 . 1 . . . . -3 ARG CA . 25035 1 13 . 1 1 13 13 ARG CB C 13 30.9362 0.0188 . 1 . . . . -3 ARG CB . 25035 1 14 . 1 1 13 13 ARG N N 15 122.1058 0.1155 . 1 . . . . -3 ARG N . 25035 1 15 . 1 1 14 14 GLY H H 1 8.5886 0.0031 . 1 . . . . -2 GLY H . 25035 1 16 . 1 1 14 14 GLY CA C 13 45.4270 0.0242 . 1 . . . . -2 GLY CA . 25035 1 17 . 1 1 14 14 GLY N N 15 110.3537 0.1073 . 1 . . . . -2 GLY N . 25035 1 18 . 1 1 15 15 SER H H 1 8.3040 0.0133 . 1 . . . . -1 SER H . 25035 1 19 . 1 1 15 15 SER N N 15 115.9212 0.2106 . 1 . . . . -1 SER N . 25035 1 20 . 1 1 21 21 LYS CB C 13 32.2075 0.0000 . 1 . . . . 6 LYS CB . 25035 1 21 . 1 1 22 22 ALA H H 1 7.8759 0.0100 . 1 . . . . 7 ALA H . 25035 1 22 . 1 1 22 22 ALA CA C 13 54.6950 0.0814 . 1 . . . . 7 ALA CA . 25035 1 23 . 1 1 22 22 ALA CB C 13 17.9882 0.0069 . 1 . . . . 7 ALA CB . 25035 1 24 . 1 1 22 22 ALA N N 15 120.9562 0.2151 . 1 . . . . 7 ALA N . 25035 1 25 . 1 1 23 23 ALA H H 1 7.6198 0.0029 . 1 . . . . 8 ALA H . 25035 1 26 . 1 1 23 23 ALA CA C 13 54.8478 0.1478 . 1 . . . . 8 ALA CA . 25035 1 27 . 1 1 23 23 ALA CB C 13 18.3125 0.1103 . 1 . . . . 8 ALA CB . 25035 1 28 . 1 1 23 23 ALA N N 15 120.2780 0.1254 . 1 . . . . 8 ALA N . 25035 1 29 . 1 1 24 24 VAL H H 1 8.0087 0.0028 . 1 . . . . 9 VAL H . 25035 1 30 . 1 1 24 24 VAL CA C 13 66.3309 0.0515 . 1 . . . . 9 VAL CA . 25035 1 31 . 1 1 24 24 VAL CB C 13 31.8040 0.0000 . 1 . . . . 9 VAL CB . 25035 1 32 . 1 1 24 24 VAL N N 15 119.2659 0.1130 . 1 . . . . 9 VAL N . 25035 1 33 . 1 1 25 25 GLU H H 1 7.7224 0.0038 . 1 . . . . 10 GLU H . 25035 1 34 . 1 1 25 25 GLU CA C 13 58.3295 0.0000 . 1 . . . . 10 GLU CA . 25035 1 35 . 1 1 25 25 GLU CB C 13 29.6015 0.0283 . 1 . . . . 10 GLU CB . 25035 1 36 . 1 1 25 25 GLU N N 15 118.4634 0.1683 . 1 . . . . 10 GLU N . 25035 1 37 . 1 1 26 26 GLN H H 1 7.4003 0.0023 . 1 . . . . 11 GLN H . 25035 1 38 . 1 1 26 26 GLN CA C 13 55.5774 0.0061 . 1 . . . . 11 GLN CA . 25035 1 39 . 1 1 26 26 GLN CB C 13 29.4419 0.0116 . 1 . . . . 11 GLN CB . 25035 1 40 . 1 1 26 26 GLN N N 15 114.7875 0.1488 . 1 . . . . 11 GLN N . 25035 1 41 . 1 1 27 27 LEU H H 1 7.4132 0.0033 . 1 . . . . 12 LEU H . 25035 1 42 . 1 1 27 27 LEU CA C 13 55.3884 0.1304 . 1 . . . . 12 LEU CA . 25035 1 43 . 1 1 27 27 LEU N N 15 120.8602 0.1071 . 1 . . . . 12 LEU N . 25035 1 44 . 1 1 28 28 THR H H 1 8.9475 0.0043 . 1 . . . . 13 THR H . 25035 1 45 . 1 1 28 28 THR CA C 13 60.6869 0.0643 . 1 . . . . 13 THR CA . 25035 1 46 . 1 1 28 28 THR CB C 13 71.2084 0.0452 . 1 . . . . 13 THR CB . 25035 1 47 . 1 1 28 28 THR N N 15 113.9588 0.2019 . 1 . . . . 13 THR N . 25035 1 48 . 1 1 29 29 GLU H H 1 9.0380 0.0056 . 1 . . . . 14 GLU H . 25035 1 49 . 1 1 29 29 GLU CA C 13 59.9850 0.0977 . 1 . . . . 14 GLU CA . 25035 1 50 . 1 1 29 29 GLU CB C 13 29.3367 0.0032 . 1 . . . . 14 GLU CB . 25035 1 51 . 1 1 29 29 GLU N N 15 121.7460 0.1182 . 1 . . . . 14 GLU N . 25035 1 52 . 1 1 30 30 GLU H H 1 8.6524 0.0017 . 1 . . . . 15 GLU H . 25035 1 53 . 1 1 30 30 GLU CA C 13 60.2712 0.0461 . 1 . . . . 15 GLU CA . 25035 1 54 . 1 1 30 30 GLU CB C 13 29.1589 0.1437 . 1 . . . . 15 GLU CB . 25035 1 55 . 1 1 30 30 GLU N N 15 117.7987 0.1323 . 1 . . . . 15 GLU N . 25035 1 56 . 1 1 31 31 GLN H H 1 7.8828 0.0033 . 1 . . . . 16 GLN H . 25035 1 57 . 1 1 31 31 GLN CA C 13 58.9059 0.0000 . 1 . . . . 16 GLN CA . 25035 1 58 . 1 1 31 31 GLN CB C 13 29.5225 0.0000 . 1 . . . . 16 GLN CB . 25035 1 59 . 1 1 31 31 GLN N N 15 119.2769 0.0324 . 1 . . . . 16 GLN N . 25035 1 60 . 1 1 32 32 LYS H H 1 8.6058 0.0019 . 1 . . . . 17 LYS H . 25035 1 61 . 1 1 32 32 LYS CA C 13 61.8726 0.0607 . 1 . . . . 17 LYS CA . 25035 1 62 . 1 1 32 32 LYS CB C 13 32.1438 0.0260 . 1 . . . . 17 LYS CB . 25035 1 63 . 1 1 32 32 LYS N N 15 118.8460 0.1270 . 1 . . . . 17 LYS N . 25035 1 64 . 1 1 33 33 ASN H H 1 8.5833 0.0019 . 1 . . . . 18 ASN H . 25035 1 65 . 1 1 33 33 ASN CA C 13 56.1849 0.1532 . 1 . . . . 18 ASN CA . 25035 1 66 . 1 1 33 33 ASN CB C 13 37.9223 0.0685 . 1 . . . . 18 ASN CB . 25035 1 67 . 1 1 33 33 ASN N N 15 117.9046 0.1571 . 1 . . . . 18 ASN N . 25035 1 68 . 1 1 34 34 GLU H H 1 8.0255 0.0035 . 1 . . . . 19 GLU H . 25035 1 69 . 1 1 34 34 GLU CA C 13 59.6081 0.0235 . 1 . . . . 19 GLU CA . 25035 1 70 . 1 1 34 34 GLU CB C 13 29.2837 0.0000 . 1 . . . . 19 GLU CB . 25035 1 71 . 1 1 34 34 GLU N N 15 123.4569 0.1463 . 1 . . . . 19 GLU N . 25035 1 72 . 1 1 35 35 PHE H H 1 8.4588 0.0033 . 1 . . . . 20 PHE H . 25035 1 73 . 1 1 35 35 PHE N N 15 117.5942 0.0454 . 1 . . . . 20 PHE N . 25035 1 74 . 1 1 36 36 LYS H H 1 8.9777 0.0049 . 1 . . . . 21 LYS H . 25035 1 75 . 1 1 36 36 LYS CA C 13 58.5447 0.0293 . 1 . . . . 21 LYS CA . 25035 1 76 . 1 1 36 36 LYS CB C 13 31.8149 0.0470 . 1 . . . . 21 LYS CB . 25035 1 77 . 1 1 36 36 LYS N N 15 122.9140 0.1248 . 1 . . . . 21 LYS N . 25035 1 78 . 1 1 37 37 ALA H H 1 7.8522 0.0036 . 1 . . . . 22 ALA H . 25035 1 79 . 1 1 37 37 ALA CB C 13 17.8765 0.0000 . 1 . . . . 22 ALA CB . 25035 1 80 . 1 1 37 37 ALA N N 15 121.6216 0.1604 . 1 . . . . 22 ALA N . 25035 1 81 . 1 1 38 38 ALA CA C 13 55.1984 0.0000 . 1 . . . . 23 ALA CA . 25035 1 82 . 1 1 38 38 ALA CB C 13 18.8831 0.0000 . 1 . . . . 23 ALA CB . 25035 1 83 . 1 1 39 39 PHE H H 1 9.0355 0.0090 . 1 . . . . 24 PHE H . 25035 1 84 . 1 1 39 39 PHE CA C 13 55.2182 0.0000 . 1 . . . . 24 PHE CA . 25035 1 85 . 1 1 39 39 PHE N N 15 121.4687 0.0823 . 1 . . . . 24 PHE N . 25035 1 86 . 1 1 40 40 ASP H H 1 8.6307 0.0011 . 1 . . . . 25 ASP H . 25035 1 87 . 1 1 40 40 ASP CA C 13 56.9659 0.0222 . 1 . . . . 25 ASP CA . 25035 1 88 . 1 1 40 40 ASP CB C 13 39.9672 0.0048 . 1 . . . . 25 ASP CB . 25035 1 89 . 1 1 40 40 ASP N N 15 116.8833 0.0838 . 1 . . . . 25 ASP N . 25035 1 90 . 1 1 41 41 ILE H H 1 7.2880 0.0016 . 1 . . . . 26 ILE H . 25035 1 91 . 1 1 41 41 ILE CA C 13 63.6844 0.0000 . 1 . . . . 26 ILE CA . 25035 1 92 . 1 1 41 41 ILE CB C 13 37.7555 0.0000 . 1 . . . . 26 ILE CB . 25035 1 93 . 1 1 41 41 ILE N N 15 119.3389 0.0990 . 1 . . . . 26 ILE N . 25035 1 94 . 1 1 43 43 VAL H H 1 7.5800 0.0060 . 1 . . . . 28 VAL H . 25035 1 95 . 1 1 43 43 VAL CA C 13 61.1949 0.0714 . 1 . . . . 28 VAL CA . 25035 1 96 . 1 1 43 43 VAL CB C 13 31.6314 0.0155 . 1 . . . . 28 VAL CB . 25035 1 97 . 1 1 43 43 VAL N N 15 106.1978 0.0101 . 1 . . . . 28 VAL N . 25035 1 98 . 1 1 44 44 LEU H H 1 7.3119 0.0034 . 1 . . . . 29 LEU H . 25035 1 99 . 1 1 44 44 LEU N N 15 125.8057 0.0473 . 1 . . . . 29 LEU N . 25035 1 100 . 1 1 45 45 GLY H H 1 8.8880 0.0064 . 1 . . . . 30 GLY H . 25035 1 101 . 1 1 45 45 GLY CA C 13 45.4479 0.0321 . 1 . . . . 30 GLY CA . 25035 1 102 . 1 1 45 45 GLY N N 15 112.4959 0.1295 . 1 . . . . 30 GLY N . 25035 1 103 . 1 1 46 46 ALA H H 1 8.0322 0.0034 . 1 . . . . 31 ALA H . 25035 1 104 . 1 1 46 46 ALA CA C 13 52.1983 0.1769 . 1 . . . . 31 ALA CA . 25035 1 105 . 1 1 46 46 ALA CB C 13 19.8561 0.1528 . 1 . . . . 31 ALA CB . 25035 1 106 . 1 1 46 46 ALA N N 15 124.3672 0.1737 . 1 . . . . 31 ALA N . 25035 1 107 . 1 1 47 47 GLU H H 1 9.1833 0.0024 . 1 . . . . 32 GLU H . 25035 1 108 . 1 1 47 47 GLU CA C 13 59.0951 0.0176 . 1 . . . . 32 GLU CA . 25035 1 109 . 1 1 47 47 GLU CB C 13 30.0144 0.0032 . 1 . . . . 32 GLU CB . 25035 1 110 . 1 1 47 47 GLU N N 15 124.9088 0.1554 . 1 . . . . 32 GLU N . 25035 1 111 . 1 1 48 48 ASP H H 1 8.1907 0.0039 . 1 . . . . 33 ASP H . 25035 1 112 . 1 1 48 48 ASP CA C 13 53.1355 0.0375 . 1 . . . . 33 ASP CA . 25035 1 113 . 1 1 48 48 ASP CB C 13 41.3202 0.0149 . 1 . . . . 33 ASP CB . 25035 1 114 . 1 1 48 48 ASP N N 15 115.7662 0.1411 . 1 . . . . 33 ASP N . 25035 1 115 . 1 1 49 49 GLY H H 1 7.6292 0.0023 . 1 . . . . 34 GLY H . 25035 1 116 . 1 1 49 49 GLY CA C 13 46.7418 0.0778 . 1 . . . . 34 GLY CA . 25035 1 117 . 1 1 49 49 GLY N N 15 105.6286 0.0921 . 1 . . . . 34 GLY N . 25035 1 118 . 1 1 50 50 SER H H 1 7.5864 0.0016 . 1 . . . . 35 SER H . 25035 1 119 . 1 1 50 50 SER CA C 13 57.2887 0.0000 . 1 . . . . 35 SER CA . 25035 1 120 . 1 1 50 50 SER CB C 13 66.0482 0.0000 . 1 . . . . 35 SER CB . 25035 1 121 . 1 1 50 50 SER N N 15 113.4454 0.1361 . 1 . . . . 35 SER N . 25035 1 122 . 1 1 51 51 ILE H H 1 8.8168 0.0071 . 1 . . . . 36 ILE H . 25035 1 123 . 1 1 51 51 ILE CA C 13 62.5619 0.0000 . 1 . . . . 36 ILE CA . 25035 1 124 . 1 1 51 51 ILE CB C 13 39.5932 0.0000 . 1 . . . . 36 ILE CB . 25035 1 125 . 1 1 51 51 ILE N N 15 119.3698 0.0395 . 1 . . . . 36 ILE N . 25035 1 126 . 1 1 52 52 SER H H 1 9.4892 0.0075 . 1 . . . . 37 SER H . 25035 1 127 . 1 1 52 52 SER CA C 13 57.0570 0.0943 . 1 . . . . 37 SER CA . 25035 1 128 . 1 1 52 52 SER CB C 13 67.1053 0.1184 . 1 . . . . 37 SER CB . 25035 1 129 . 1 1 52 52 SER N N 15 126.0765 0.1103 . 1 . . . . 37 SER N . 25035 1 130 . 1 1 53 53 THR H H 1 8.8508 0.0035 . 1 . . . . 38 THR H . 25035 1 131 . 1 1 53 53 THR N N 15 111.8128 0.0498 . 1 . . . . 38 THR N . 25035 1 132 . 1 1 54 54 LYS CA C 13 59.8139 0.0000 . 1 . . . . 39 LYS CA . 25035 1 133 . 1 1 54 54 LYS CB C 13 32.1811 0.0000 . 1 . . . . 39 LYS CB . 25035 1 134 . 1 1 55 55 GLU H H 1 7.7272 0.0017 . 1 . . . . 40 GLU H . 25035 1 135 . 1 1 55 55 GLU CA C 13 60.9126 0.0034 . 1 . . . . 40 GLU CA . 25035 1 136 . 1 1 55 55 GLU CB C 13 30.0234 0.0000 . 1 . . . . 40 GLU CB . 25035 1 137 . 1 1 55 55 GLU N N 15 119.4851 0.1817 . 1 . . . . 40 GLU N . 25035 1 138 . 1 1 56 56 LEU H H 1 8.3616 0.0055 . 1 . . . . 41 LEU H . 25035 1 139 . 1 1 56 56 LEU CA C 13 57.9234 0.0000 . 1 . . . . 41 LEU CA . 25035 1 140 . 1 1 56 56 LEU N N 15 119.1332 0.1998 . 1 . . . . 41 LEU N . 25035 1 141 . 1 1 57 57 GLY H H 1 8.5346 0.0013 . 1 . . . . 42 GLY H . 25035 1 142 . 1 1 57 57 GLY CA C 13 48.1542 0.0295 . 1 . . . . 42 GLY CA . 25035 1 143 . 1 1 57 57 GLY N N 15 106.0890 0.1029 . 1 . . . . 42 GLY N . 25035 1 144 . 1 1 58 58 LYS H H 1 7.3513 0.0020 . 1 . . . . 43 LYS H . 25035 1 145 . 1 1 58 58 LYS CA C 13 59.6020 0.0000 . 1 . . . . 43 LYS CA . 25035 1 146 . 1 1 58 58 LYS CB C 13 32.5122 0.0563 . 1 . . . . 43 LYS CB . 25035 1 147 . 1 1 58 58 LYS N N 15 120.9549 0.1275 . 1 . . . . 43 LYS N . 25035 1 148 . 1 1 59 59 VAL H H 1 7.5892 0.0062 . 1 . . . . 44 VAL H . 25035 1 149 . 1 1 59 59 VAL CA C 13 66.2744 0.0411 . 1 . . . . 44 VAL CA . 25035 1 150 . 1 1 59 59 VAL CB C 13 31.9757 0.0000 . 1 . . . . 44 VAL CB . 25035 1 151 . 1 1 59 59 VAL N N 15 119.6654 0.1823 . 1 . . . . 44 VAL N . 25035 1 152 . 1 1 60 60 MET H H 1 8.4488 0.0049 . 1 . . . . 45 MET H . 25035 1 153 . 1 1 60 60 MET CA C 13 58.1587 0.0000 . 1 . . . . 45 MET CA . 25035 1 154 . 1 1 60 60 MET CB C 13 31.3947 0.0000 . 1 . . . . 45 MET CB . 25035 1 155 . 1 1 60 60 MET N N 15 116.9493 0.1377 . 1 . . . . 45 MET N . 25035 1 156 . 1 1 61 61 ARG H H 1 8.1632 0.0055 . 1 . . . . 46 ARG H . 25035 1 157 . 1 1 61 61 ARG CA C 13 59.2804 0.0624 . 1 . . . . 46 ARG CA . 25035 1 158 . 1 1 61 61 ARG CB C 13 30.1204 0.1575 . 1 . . . . 46 ARG CB . 25035 1 159 . 1 1 61 61 ARG N N 15 118.8515 0.1211 . 1 . . . . 46 ARG N . 25035 1 160 . 1 1 62 62 MET H H 1 7.9047 0.0020 . 1 . . . . 47 MET H . 25035 1 161 . 1 1 62 62 MET CA C 13 59.0925 0.0598 . 1 . . . . 47 MET CA . 25035 1 162 . 1 1 62 62 MET CB C 13 32.4964 0.0426 . 1 . . . . 47 MET CB . 25035 1 163 . 1 1 62 62 MET N N 15 122.3956 0.0650 . 1 . . . . 47 MET N . 25035 1 164 . 1 1 63 63 LEU H H 1 7.5316 0.0026 . 1 . . . . 48 LEU H . 25035 1 165 . 1 1 63 63 LEU CA C 13 54.6002 0.0000 . 1 . . . . 48 LEU CA . 25035 1 166 . 1 1 63 63 LEU CB C 13 41.5952 0.0000 . 1 . . . . 48 LEU CB . 25035 1 167 . 1 1 63 63 LEU N N 15 117.6375 0.1186 . 1 . . . . 48 LEU N . 25035 1 168 . 1 1 64 64 GLY H H 1 7.8909 0.0000 . 1 . . . . 49 GLY H . 25035 1 169 . 1 1 64 64 GLY CA C 13 45.8687 0.0117 . 1 . . . . 49 GLY CA . 25035 1 170 . 1 1 64 64 GLY N N 15 107.5196 0.1744 . 1 . . . . 49 GLY N . 25035 1 171 . 1 1 65 65 GLN H H 1 8.0576 0.0056 . 1 . . . . 50 GLN H . 25035 1 172 . 1 1 65 65 GLN CA C 13 53.8909 0.0355 . 1 . . . . 50 GLN CA . 25035 1 173 . 1 1 65 65 GLN CB C 13 30.9356 0.0997 . 1 . . . . 50 GLN CB . 25035 1 174 . 1 1 65 65 GLN N N 15 118.2371 0.1157 . 1 . . . . 50 GLN N . 25035 1 175 . 1 1 66 66 ASN H H 1 8.7371 0.0049 . 1 . . . . 51 ASN H . 25035 1 176 . 1 1 66 66 ASN CA C 13 51.4262 0.0000 . 1 . . . . 51 ASN CA . 25035 1 177 . 1 1 66 66 ASN CB C 13 39.3790 0.0000 . 1 . . . . 51 ASN CB . 25035 1 178 . 1 1 66 66 ASN N N 15 116.7483 0.1605 . 1 . . . . 51 ASN N . 25035 1 179 . 1 1 67 67 PRO CA C 13 62.2493 0.0000 . 1 . . . . 52 PRO CA . 25035 1 180 . 1 1 67 67 PRO CB C 13 32.1039 0.0000 . 1 . . . . 52 PRO CB . 25035 1 181 . 1 1 68 68 THR H H 1 8.9660 0.0026 . 1 . . . . 53 THR H . 25035 1 182 . 1 1 68 68 THR CA C 13 60.2889 0.0000 . 1 . . . . 53 THR CA . 25035 1 183 . 1 1 68 68 THR N N 15 114.0413 0.1022 . 1 . . . . 53 THR N . 25035 1 184 . 1 1 69 69 PRO CA C 13 66.1321 0.0000 . 1 . . . . 54 PRO CA . 25035 1 185 . 1 1 69 69 PRO CB C 13 31.8482 0.0000 . 1 . . . . 54 PRO CB . 25035 1 186 . 1 1 70 70 GLU H H 1 8.8154 0.0024 . 1 . . . . 55 GLU H . 25035 1 187 . 1 1 70 70 GLU CA C 13 60.6398 0.0027 . 1 . . . . 55 GLU CA . 25035 1 188 . 1 1 70 70 GLU CB C 13 28.7993 0.0803 . 1 . . . . 55 GLU CB . 25035 1 189 . 1 1 70 70 GLU N N 15 117.4037 0.1139 . 1 . . . . 55 GLU N . 25035 1 190 . 1 1 71 71 GLU H H 1 7.8345 0.0031 . 1 . . . . 56 GLU H . 25035 1 191 . 1 1 71 71 GLU CA C 13 59.3321 0.0000 . 1 . . . . 56 GLU CA . 25035 1 192 . 1 1 71 71 GLU CB C 13 30.0654 0.0000 . 1 . . . . 56 GLU CB . 25035 1 193 . 1 1 71 71 GLU N N 15 121.6512 0.1531 . 1 . . . . 56 GLU N . 25035 1 194 . 1 1 73 73 GLN H H 1 8.0208 0.0024 . 1 . . . . 58 GLN H . 25035 1 195 . 1 1 73 73 GLN CA C 13 58.1101 0.0620 . 1 . . . . 58 GLN CA . 25035 1 196 . 1 1 73 73 GLN CB C 13 28.5395 0.0000 . 1 . . . . 58 GLN CB . 25035 1 197 . 1 1 73 73 GLN N N 15 118.1796 0.1024 . 1 . . . . 58 GLN N . 25035 1 198 . 1 1 74 74 GLU H H 1 7.9317 0.0023 . 1 . . . . 59 GLU H . 25035 1 199 . 1 1 74 74 GLU CA C 13 59.4227 0.1602 . 1 . . . . 59 GLU CA . 25035 1 200 . 1 1 74 74 GLU CB C 13 29.6936 0.0502 . 1 . . . . 59 GLU CB . 25035 1 201 . 1 1 74 74 GLU N N 15 119.1924 0.1794 . 1 . . . . 59 GLU N . 25035 1 202 . 1 1 75 75 MET H H 1 7.6521 0.0032 . 1 . . . . 60 MET H . 25035 1 203 . 1 1 75 75 MET CA C 13 59.5053 0.0000 . 1 . . . . 60 MET CA . 25035 1 204 . 1 1 75 75 MET CB C 13 33.7987 0.0000 . 1 . . . . 60 MET CB . 25035 1 205 . 1 1 75 75 MET N N 15 117.5657 0.1480 . 1 . . . . 60 MET N . 25035 1 206 . 1 1 76 76 ILE H H 1 7.4017 0.0105 . 1 . . . . 61 ILE H . 25035 1 207 . 1 1 76 76 ILE CA C 13 64.2849 0.1274 . 1 . . . . 61 ILE CA . 25035 1 208 . 1 1 76 76 ILE CB C 13 37.2611 0.0000 . 1 . . . . 61 ILE CB . 25035 1 209 . 1 1 76 76 ILE N N 15 118.0451 0.0537 . 1 . . . . 61 ILE N . 25035 1 210 . 1 1 77 77 ASP H H 1 8.7534 0.0022 . 1 . . . . 62 ASP H . 25035 1 211 . 1 1 77 77 ASP CA C 13 57.5316 0.0214 . 1 . . . . 62 ASP CA . 25035 1 212 . 1 1 77 77 ASP CB C 13 40.3487 0.0294 . 1 . . . . 62 ASP CB . 25035 1 213 . 1 1 77 77 ASP N N 15 119.4413 0.1500 . 1 . . . . 62 ASP N . 25035 1 214 . 1 1 78 78 GLU H H 1 7.5921 0.0012 . 1 . . . . 63 GLU H . 25035 1 215 . 1 1 78 78 GLU CA C 13 58.7969 0.0542 . 1 . . . . 63 GLU CA . 25035 1 216 . 1 1 78 78 GLU CB C 13 30.6285 0.0000 . 1 . . . . 63 GLU CB . 25035 1 217 . 1 1 78 78 GLU N N 15 116.0020 0.1066 . 1 . . . . 63 GLU N . 25035 1 218 . 1 1 79 79 VAL H H 1 7.2520 0.0051 . 1 . . . . 64 VAL H . 25035 1 219 . 1 1 79 79 VAL CA C 13 60.6661 0.0000 . 1 . . . . 64 VAL CA . 25035 1 220 . 1 1 79 79 VAL N N 15 107.5687 0.0406 . 1 . . . . 64 VAL N . 25035 1 221 . 1 1 80 80 ASP H H 1 7.6099 0.0021 . 1 . . . . 65 ASP H . 25035 1 222 . 1 1 80 80 ASP CA C 13 53.6416 0.1091 . 1 . . . . 65 ASP CA . 25035 1 223 . 1 1 80 80 ASP CB C 13 40.6387 0.0505 . 1 . . . . 65 ASP CB . 25035 1 224 . 1 1 80 80 ASP N N 15 121.8807 0.1083 . 1 . . . . 65 ASP N . 25035 1 225 . 1 1 81 81 GLU H H 1 8.5370 0.0088 . 1 . . . . 66 GLU H . 25035 1 226 . 1 1 81 81 GLU CA C 13 58.5339 0.0086 . 1 . . . . 66 GLU CA . 25035 1 227 . 1 1 81 81 GLU CB C 13 30.9052 0.0606 . 1 . . . . 66 GLU CB . 25035 1 228 . 1 1 81 81 GLU N N 15 128.1732 0.1469 . 1 . . . . 66 GLU N . 25035 1 229 . 1 1 82 82 ASP H H 1 8.0320 0.0024 . 1 . . . . 67 ASP H . 25035 1 230 . 1 1 82 82 ASP CA C 13 52.4436 0.0403 . 1 . . . . 67 ASP CA . 25035 1 231 . 1 1 82 82 ASP CB C 13 40.2727 0.0209 . 1 . . . . 67 ASP CB . 25035 1 232 . 1 1 82 82 ASP N N 15 114.4106 0.1064 . 1 . . . . 67 ASP N . 25035 1 233 . 1 1 83 83 GLY H H 1 7.7498 0.0046 . 1 . . . . 68 GLY H . 25035 1 234 . 1 1 83 83 GLY CA C 13 47.1313 0.0219 . 1 . . . . 68 GLY CA . 25035 1 235 . 1 1 83 83 GLY N N 15 108.9118 0.0877 . 1 . . . . 68 GLY N . 25035 1 236 . 1 1 84 84 SER H H 1 8.5068 0.0019 . 1 . . . . 69 SER H . 25035 1 237 . 1 1 84 84 SER CA C 13 60.1613 0.0675 . 1 . . . . 69 SER CA . 25035 1 238 . 1 1 84 84 SER CB C 13 64.8552 0.0103 . 1 . . . . 69 SER CB . 25035 1 239 . 1 1 84 84 SER N N 15 116.7636 0.1411 . 1 . . . . 69 SER N . 25035 1 240 . 1 1 85 85 GLY H H 1 10.8499 0.0047 . 1 . . . . 70 GLY H . 25035 1 241 . 1 1 85 85 GLY CA C 13 45.6480 0.0139 . 1 . . . . 70 GLY CA . 25035 1 242 . 1 1 85 85 GLY N N 15 116.5198 0.1453 . 1 . . . . 70 GLY N . 25035 1 243 . 1 1 86 86 THR H H 1 7.6522 0.0028 . 1 . . . . 71 THR H . 25035 1 244 . 1 1 86 86 THR CA C 13 58.2806 0.0045 . 1 . . . . 71 THR CA . 25035 1 245 . 1 1 86 86 THR CB C 13 73.8245 0.0289 . 1 . . . . 71 THR CB . 25035 1 246 . 1 1 86 86 THR N N 15 107.6207 0.1371 . 1 . . . . 71 THR N . 25035 1 247 . 1 1 87 87 VAL H H 1 9.7659 0.0067 . 1 . . . . 72 VAL H . 25035 1 248 . 1 1 87 87 VAL CA C 13 58.3424 0.0000 . 1 . . . . 72 VAL CA . 25035 1 249 . 1 1 87 87 VAL CB C 13 33.9239 0.0000 . 1 . . . . 72 VAL CB . 25035 1 250 . 1 1 87 87 VAL N N 15 127.1430 0.1052 . 1 . . . . 72 VAL N . 25035 1 251 . 1 1 88 88 ASP H H 1 8.8944 0.0094 . 1 . . . . 73 ASP H . 25035 1 252 . 1 1 88 88 ASP CA C 13 52.5699 0.0600 . 1 . . . . 73 ASP CA . 25035 1 253 . 1 1 88 88 ASP CB C 13 41.6202 0.0423 . 1 . . . . 73 ASP CB . 25035 1 254 . 1 1 88 88 ASP N N 15 129.1914 0.1415 . 1 . . . . 73 ASP N . 25035 1 255 . 1 1 89 89 PHE H H 1 8.5770 0.0028 . 1 . . . . 74 PHE H . 25035 1 256 . 1 1 89 89 PHE N N 15 118.2494 0.1130 . 1 . . . . 74 PHE N . 25035 1 257 . 1 1 90 90 ASP H H 1 7.6459 0.0022 . 1 . . . . 75 ASP H . 25035 1 258 . 1 1 90 90 ASP CA C 13 58.2579 0.0000 . 1 . . . . 75 ASP CA . 25035 1 259 . 1 1 90 90 ASP CB C 13 40.5167 0.0000 . 1 . . . . 75 ASP CB . 25035 1 260 . 1 1 90 90 ASP N N 15 117.6769 0.0223 . 1 . . . . 75 ASP N . 25035 1 261 . 1 1 91 91 GLU CA C 13 58.2441 0.0000 . 1 . . . . 76 GLU CA . 25035 1 262 . 1 1 91 91 GLU CB C 13 30.1292 0.0000 . 1 . . . . 76 GLU CB . 25035 1 263 . 1 1 92 92 PHE H H 1 9.0274 0.0076 . 1 . . . . 77 PHE H . 25035 1 264 . 1 1 92 92 PHE N N 15 123.0357 0.0794 . 1 . . . . 77 PHE N . 25035 1 265 . 1 1 94 94 VAL H H 1 6.8864 0.0051 . 1 . . . . 79 VAL H . 25035 1 266 . 1 1 94 94 VAL CA C 13 66.4044 0.0000 . 1 . . . . 79 VAL CA . 25035 1 267 . 1 1 94 94 VAL CB C 13 31.1606 0.0000 . 1 . . . . 79 VAL CB . 25035 1 268 . 1 1 94 94 VAL N N 15 117.7634 0.1512 . 1 . . . . 79 VAL N . 25035 1 269 . 1 1 96 96 MET H H 1 8.1697 0.0000 . 1 . . . . 81 MET H . 25035 1 270 . 1 1 96 96 MET CA C 13 56.6202 0.0000 . 1 . . . . 81 MET CA . 25035 1 271 . 1 1 96 96 MET CB C 13 32.0683 0.0000 . 1 . . . . 81 MET CB . 25035 1 272 . 1 1 96 96 MET N N 15 116.5053 0.0000 . 1 . . . . 81 MET N . 25035 1 273 . 1 1 97 97 VAL H H 1 8.0740 0.0028 . 1 . . . . 82 VAL H . 25035 1 274 . 1 1 97 97 VAL CA C 13 66.0876 0.0000 . 1 . . . . 82 VAL CA . 25035 1 275 . 1 1 97 97 VAL N N 15 117.5419 0.0784 . 1 . . . . 82 VAL N . 25035 1 276 . 1 1 98 98 ARG CA C 13 59.5797 0.0000 . 1 . . . . 83 ARG CA . 25035 1 277 . 1 1 98 98 ARG CB C 13 29.9227 0.0000 . 1 . . . . 83 ARG CB . 25035 1 278 . 1 1 99 99 CYS H H 1 7.7943 0.0063 . 1 . . . . 84 CYS H . 25035 1 279 . 1 1 99 99 CYS CA C 13 61.5848 0.0000 . 1 . . . . 84 CYS CA . 25035 1 280 . 1 1 99 99 CYS CB C 13 27.4991 0.0000 . 1 . . . . 84 CYS CB . 25035 1 281 . 1 1 99 99 CYS N N 15 115.8303 0.1155 . 1 . . . . 84 CYS N . 25035 1 282 . 1 1 103 103 ASP H H 1 8.2975 0.0000 . 1 . . . . 88 ASP H . 25035 1 283 . 1 1 103 103 ASP CA C 13 54.7604 0.0104 . 1 . . . . 88 ASP CA . 25035 1 284 . 1 1 103 103 ASP CB C 13 41.3034 0.0763 . 1 . . . . 88 ASP CB . 25035 1 285 . 1 1 103 103 ASP N N 15 121.5843 0.0000 . 1 . . . . 88 ASP N . 25035 1 286 . 1 1 104 104 SER H H 1 8.2944 0.0023 . 1 . . . . 89 SER H . 25035 1 287 . 1 1 104 104 SER CA C 13 59.2016 0.0000 . 1 . . . . 89 SER CA . 25035 1 288 . 1 1 104 104 SER CB C 13 63.7832 0.0000 . 1 . . . . 89 SER CB . 25035 1 289 . 1 1 104 104 SER N N 15 115.7706 0.1346 . 1 . . . . 89 SER N . 25035 1 290 . 1 1 105 105 GLU H H 1 8.3654 0.0051 . 1 . . . . 90 GLU H . 25035 1 291 . 1 1 105 105 GLU CA C 13 57.1097 0.0000 . 1 . . . . 90 GLU CA . 25035 1 292 . 1 1 105 105 GLU CB C 13 30.2098 0.0000 . 1 . . . . 90 GLU CB . 25035 1 293 . 1 1 105 105 GLU N N 15 120.9186 0.1323 . 1 . . . . 90 GLU N . 25035 1 294 . 1 1 114 114 VAL CA C 13 62.0541 0.0000 . 1 . . . . 146 VAL CA . 25035 1 295 . 1 1 114 114 VAL CB C 13 32.7415 0.0000 . 1 . . . . 146 VAL CB . 25035 1 296 . 1 1 115 115 ARG H H 1 8.3131 0.0051 . 1 . . . . 147 ARG H . 25035 1 297 . 1 1 115 115 ARG CA C 13 55.5917 0.0000 . 1 . . . . 147 ARG ca . 25035 1 298 . 1 1 115 115 ARG CB C 13 31.7016 0.0000 . 1 . . . . 147 ARG cb . 25035 1 299 . 1 1 115 115 ARG N N 15 125.1306 0.1204 . 1 . . . . 147 ARG N . 25035 1 300 . 1 1 116 116 ILE H H 1 8.2624 0.0000 . 1 . . . . 148 ILE H . 25035 1 301 . 1 1 116 116 ILE N N 15 123.2154 0.0000 . 1 . . . . 148 ILE N . 25035 1 302 . 1 1 117 117 SER CA C 13 56.9663 0.0000 . 1 . . . . 149 SER CA . 25035 1 303 . 1 1 117 117 SER CB C 13 64.4538 0.0000 . 1 . . . . 149 SER CB . 25035 1 304 . 1 1 118 118 ALA H H 1 8.7145 0.0106 . 1 . . . . 150 ALA H . 25035 1 305 . 1 1 118 118 ALA CA C 13 55.6242 0.1388 . 1 . . . . 150 ALA CA . 25035 1 306 . 1 1 118 118 ALA CB C 13 18.7274 0.0000 . 1 . . . . 150 ALA CB . 25035 1 307 . 1 1 118 118 ALA N N 15 128.2424 0.1476 . 1 . . . . 150 ALA N . 25035 1 308 . 1 1 119 119 ASP H H 1 8.5110 0.0022 . 1 . . . . 151 ASP H . 25035 1 309 . 1 1 119 119 ASP CA C 13 57.3178 0.0244 . 1 . . . . 151 ASP CA . 25035 1 310 . 1 1 119 119 ASP CB C 13 40.8092 0.0250 . 1 . . . . 151 ASP CB . 25035 1 311 . 1 1 119 119 ASP N N 15 116.2894 0.1582 . 1 . . . . 151 ASP N . 25035 1 312 . 1 1 120 120 ALA H H 1 7.8247 0.0041 . 1 . . . . 152 ALA H . 25035 1 313 . 1 1 120 120 ALA CA C 13 54.9976 0.0611 . 1 . . . . 152 ALA CA . 25035 1 314 . 1 1 120 120 ALA CB C 13 18.5394 0.0362 . 1 . . . . 152 ALA CB . 25035 1 315 . 1 1 120 120 ALA N N 15 122.4956 0.1141 . 1 . . . . 152 ALA N . 25035 1 316 . 1 1 121 121 MET H H 1 8.2072 0.0018 . 1 . . . . 153 MET H . 25035 1 317 . 1 1 121 121 MET N N 15 118.5076 0.0506 . 1 . . . . 153 MET N . 25035 1 318 . 1 1 122 122 MET H H 1 8.5026 0.0020 . 1 . . . . 154 MET H . 25035 1 319 . 1 1 122 122 MET CA C 13 57.3367 0.0000 . 1 . . . . 154 MET CA . 25035 1 320 . 1 1 122 122 MET CB C 13 31.8646 0.0102 . 1 . . . . 154 MET CB . 25035 1 321 . 1 1 122 122 MET N N 15 117.4039 0.0959 . 1 . . . . 154 MET N . 25035 1 322 . 1 1 123 123 GLN H H 1 8.2076 0.0025 . 1 . . . . 155 GLN H . 25035 1 323 . 1 1 123 123 GLN CA C 13 59.0759 0.0612 . 1 . . . . 155 GLN CA . 25035 1 324 . 1 1 123 123 GLN CB C 13 28.5221 0.0925 . 1 . . . . 155 GLN CB . 25035 1 325 . 1 1 123 123 GLN N N 15 118.2958 0.1791 . 1 . . . . 155 GLN N . 25035 1 326 . 1 1 124 124 ALA H H 1 7.8958 0.0034 . 1 . . . . 156 ALA H . 25035 1 327 . 1 1 124 124 ALA CA C 13 54.6933 0.0000 . 1 . . . . 156 ALA CA . 25035 1 328 . 1 1 124 124 ALA CB C 13 18.4523 0.0424 . 1 . . . . 156 ALA CB . 25035 1 329 . 1 1 124 124 ALA N N 15 121.5729 0.1120 . 1 . . . . 156 ALA N . 25035 1 330 . 1 1 125 125 LEU H H 1 8.0158 0.0053 . 1 . . . . 157 LEU H . 25035 1 331 . 1 1 125 125 LEU N N 15 116.2979 0.0000 . 1 . . . . 157 LEU N . 25035 1 332 . 1 1 126 126 LEU CA C 13 55.8060 0.0000 . 1 . . . . 158 LEU CA . 25035 1 333 . 1 1 126 126 LEU CB C 13 40.2421 0.0000 . 1 . . . . 158 LEU CB . 25035 1 334 . 1 1 127 127 GLY H H 1 7.9091 0.0052 . 1 . . . . 159 GLY H . 25035 1 335 . 1 1 127 127 GLY CA C 13 46.1438 0.0333 . 1 . . . . 159 GLY CA . 25035 1 336 . 1 1 127 127 GLY N N 15 108.6369 0.1201 . 1 . . . . 159 GLY N . 25035 1 337 . 1 1 128 128 ALA H H 1 8.1779 0.0025 . 1 . . . . 160 ALA H . 25035 1 338 . 1 1 128 128 ALA CA C 13 53.5221 0.0796 . 1 . . . . 160 ALA CA . 25035 1 339 . 1 1 128 128 ALA CB C 13 18.9942 0.1424 . 1 . . . . 160 ALA CB . 25035 1 340 . 1 1 128 128 ALA N N 15 124.1880 0.1445 . 1 . . . . 160 ALA N . 25035 1 341 . 1 1 129 129 ARG H H 1 8.0371 0.0012 . 1 . . . . 161 ARG H . 25035 1 342 . 1 1 129 129 ARG CA C 13 56.4077 0.2636 . 1 . . . . 161 ARG CA . 25035 1 343 . 1 1 129 129 ARG CB C 13 30.4573 0.1122 . 1 . . . . 161 ARG CB . 25035 1 344 . 1 1 129 129 ARG N N 15 118.1584 0.1254 . 1 . . . . 161 ARG N . 25035 1 345 . 1 1 130 130 ALA H H 1 8.0201 0.0240 . 1 . . . . 162 ALA H . 25035 1 346 . 1 1 130 130 ALA CA C 13 52.9880 0.0668 . 1 . . . . 162 ALA CA . 25035 1 347 . 1 1 130 130 ALA CB C 13 19.0582 0.1394 . 1 . . . . 162 ALA CB . 25035 1 348 . 1 1 130 130 ALA N N 15 123.4139 0.1249 . 1 . . . . 162 ALA N . 25035 1 349 . 1 1 131 131 LYS H H 1 8.2808 0.0000 . 1 . . . . 163 LYS H . 25035 1 350 . 1 1 131 131 LYS CA C 13 57.3150 0.0000 . 1 . . . . 163 LYS CA . 25035 1 351 . 1 1 131 131 LYS CB C 13 33.1611 0.0316 . 1 . . . . 163 LYS CB . 25035 1 352 . 1 1 131 131 LYS N N 15 120.1735 0.1509 . 1 . . . . 163 LYS N . 25035 1 353 . 1 1 132 132 GLU H H 1 8.4906 0.0023 . 1 . . . . 164 GLU H . 25035 1 354 . 1 1 132 132 GLU CA C 13 57.2817 0.0771 . 1 . . . . 164 GLU CA . 25035 1 355 . 1 1 132 132 GLU CB C 13 30.0403 0.0221 . 1 . . . . 164 GLU CB . 25035 1 356 . 1 1 132 132 GLU N N 15 120.8810 0.1545 . 1 . . . . 164 GLU N . 25035 1 357 . 1 1 133 133 SER H H 1 8.2372 0.0126 . 1 . . . . 165 SER H . 25035 1 358 . 1 1 133 133 SER CA C 13 58.8850 0.0311 . 1 . . . . 165 SER CA . 25035 1 359 . 1 1 133 133 SER CB C 13 63.7204 0.0999 . 1 . . . . 165 SER CB . 25035 1 360 . 1 1 133 133 SER N N 15 115.6964 0.1908 . 1 . . . . 165 SER N . 25035 1 361 . 1 1 134 134 LEU H H 1 8.0893 0.0027 . 1 . . . . 166 LEU H . 25035 1 362 . 1 1 134 134 LEU CA C 13 55.9672 0.0000 . 1 . . . . 166 LEU CA . 25035 1 363 . 1 1 134 134 LEU N N 15 123.6029 0.0897 . 1 . . . . 166 LEU N . 25035 1 364 . 1 1 135 135 ASP H H 1 8.2745 0.0060 . 1 . . . . 167 ASP H . 25035 1 365 . 1 1 135 135 ASP CA C 13 54.4642 0.0382 . 1 . . . . 167 ASP CA . 25035 1 366 . 1 1 135 135 ASP CB C 13 41.0407 0.0536 . 1 . . . . 167 ASP CB . 25035 1 367 . 1 1 135 135 ASP N N 15 120.7979 0.1437 . 1 . . . . 167 ASP N . 25035 1 368 . 1 1 136 136 LEU H H 1 8.1612 0.0032 . 1 . . . . 168 LEU H . 25035 1 369 . 1 1 136 136 LEU CA C 13 55.7257 0.0000 . 1 . . . . 168 LEU CA . 25035 1 370 . 1 1 136 136 LEU CB C 13 41.1409 0.0000 . 1 . . . . 168 LEU CB . 25035 1 371 . 1 1 136 136 LEU N N 15 122.9146 0.1333 . 1 . . . . 168 LEU N . 25035 1 372 . 1 1 137 137 ARG H H 1 8.1729 0.0026 . 1 . . . . 169 ARG H . 25035 1 373 . 1 1 137 137 ARG CA C 13 56.3339 0.2276 . 1 . . . . 169 ARG CA . 25035 1 374 . 1 1 137 137 ARG CB C 13 30.3900 0.0828 . 1 . . . . 169 ARG CB . 25035 1 375 . 1 1 137 137 ARG N N 15 119.5769 0.1226 . 1 . . . . 169 ARG N . 25035 1 376 . 1 1 138 138 ALA H H 1 7.9905 0.0040 . 1 . . . . 170 ALA H . 25035 1 377 . 1 1 138 138 ALA CA C 13 53.0831 0.0302 . 1 . . . . 170 ALA CA . 25035 1 378 . 1 1 138 138 ALA CB C 13 19.1298 0.0335 . 1 . . . . 170 ALA CB . 25035 1 379 . 1 1 138 138 ALA N N 15 123.1438 0.1366 . 1 . . . . 170 ALA N . 25035 1 380 . 1 1 139 139 HIS H H 1 8.2010 0.0030 . 1 . . . . 171 HIS H . 25035 1 381 . 1 1 139 139 HIS CA C 13 56.0306 0.0000 . 1 . . . . 171 HIS CA . 25035 1 382 . 1 1 139 139 HIS N N 15 117.1148 0.0193 . 1 . . . . 171 HIS N . 25035 1 383 . 1 1 140 140 LEU H H 1 8.0742 0.0000 . 1 . . . . 172 LEU H . 25035 1 384 . 1 1 140 140 LEU CA C 13 55.3014 0.0661 . 1 . . . . 172 LEU CA . 25035 1 385 . 1 1 140 140 LEU CB C 13 42.2641 0.0000 . 1 . . . . 172 LEU CB . 25035 1 386 . 1 1 140 140 LEU N N 15 123.1835 0.0000 . 1 . . . . 172 LEU N . 25035 1 387 . 1 1 141 141 LYS H H 1 7.7816 0.0014 . 1 . . . . 173 LYS H . 25035 1 388 . 1 1 141 141 LYS CA C 13 57.7325 0.0000 . 1 . . . . 173 LYS CA . 25035 1 389 . 1 1 141 141 LYS CB C 13 33.8701 0.0000 . 1 . . . . 173 LYS CB . 25035 1 390 . 1 1 141 141 LYS N N 15 126.7323 0.1288 . 1 . . . . 173 LYS N . 25035 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 25035 _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' . . . 25035 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 . . 25035 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 9 9 GLY N N 15 . 1 1 9 9 GLY H H 1 -0.478875748919 -0.286 . . . -7 GLY N . -7 GLY H 25035 1 2 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 -0.260492191686 -0.086 . . . -6 LEU N . -6 LEU H 25035 1 3 . 1 1 13 13 ARG N N 15 . 1 1 13 13 ARG H H 1 0.152740189194 0.09 . . . -3 ARG N . -3 ARG H 25035 1 4 . 1 1 14 14 GLY N N 15 . 1 1 14 14 GLY H H 1 0.262920733654 0.2 . . . -2 GLY N . -2 GLY H 25035 1 5 . 1 1 15 15 SER N N 15 . 1 1 15 15 SER H H 1 0.602310210614 0.119 . . . -1 SER N . -1 SER H 25035 1 6 . 1 1 22 22 ALA N N 15 . 1 1 22 22 ALA H H 1 0.640468360961 0.068 . . . 7 ALA N . 7 ALA H 25035 1 7 . 1 1 23 23 ALA N N 15 . 1 1 23 23 ALA H H 1 0.753327523128 0.21 . . . 8 ALA N . 8 ALA H 25035 1 8 . 1 1 24 24 VAL N N 15 . 1 1 24 24 VAL H H 1 0.956712101123 0.11 . . . 9 VAL N . 9 VAL H 25035 1 9 . 1 1 25 25 GLU N N 15 . 1 1 25 25 GLU H H 1 0.821053778388 0.096 . . . 10 GLU N . 10 GLU H 25035 1 10 . 1 1 26 26 GLN N N 15 . 1 1 26 26 GLN H H 1 0.51781107461 0.075 . . . 11 GLN N . 11 GLN H 25035 1 11 . 1 1 27 27 LEU N N 15 . 1 1 27 27 LEU H H 1 0.638699860513 0.072 . . . 12 LEU N . 12 LEU H 25035 1 12 . 1 1 28 28 THR N N 15 . 1 1 28 28 THR H H 1 0.834332776009 0.08 . . . 13 THR N . 13 THR H 25035 1 13 . 1 1 29 29 GLU N N 15 . 1 1 29 29 GLU H H 1 0.814786950846 0.091 . . . 14 GLU N . 14 GLU H 25035 1 14 . 1 1 30 30 GLU N N 15 . 1 1 30 30 GLU H H 1 0.828018423357 0.089 . . . 15 GLU N . 15 GLU H 25035 1 15 . 1 1 31 31 GLN N N 15 . 1 1 31 31 GLN H H 1 0.720506365468 0.095 . . . 16 GLN N . 16 GLN H 25035 1 16 . 1 1 32 32 LYS N N 15 . 1 1 32 32 LYS H H 1 0.69157911238 0.232 . . . 17 LYS N . 17 LYS H 25035 1 17 . 1 1 33 33 ASN N N 15 . 1 1 33 33 ASN H H 1 0.764158896515 0.088 . . . 18 ASN N . 18 ASN H 25035 1 18 . 1 1 34 34 GLU N N 15 . 1 1 34 34 GLU H H 1 0.605908156858 0.059 . . . 19 GLU N . 19 GLU H 25035 1 19 . 1 1 35 35 PHE N N 15 . 1 1 35 35 PHE H H 1 0.869629877304 0.153 . . . 20 PHE N . 20 PHE H 25035 1 20 . 1 1 36 36 LYS N N 15 . 1 1 36 36 LYS H H 1 0.639362849522 0.223 . . . 21 LYS N . 21 LYS H 25035 1 21 . 1 1 37 37 ALA N N 15 . 1 1 37 37 ALA H H 1 0.726352080679 0.058 . . . 22 ALA N . 22 ALA H 25035 1 22 . 1 1 39 39 PHE N N 15 . 1 1 39 39 PHE H H 1 0.814786950846 0.091 . . . 24 PHE N . 24 PHE H 25035 1 23 . 1 1 40 40 ASP N N 15 . 1 1 40 40 ASP H H 1 0.823914698648 0.123 . . . 25 ASP N . 25 ASP H 25035 1 24 . 1 1 41 41 ILE N N 15 . 1 1 41 41 ILE H H 1 0.925805471155 0.118 . . . 26 ILE N . 26 ILE H 25035 1 25 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.687534002185 0.188 . . . 28 VAL N . 28 VAL H 25035 1 26 . 1 1 44 44 LEU N N 15 . 1 1 44 44 LEU H H 1 0.856264506511 0.127 . . . 29 LEU N . 29 LEU H 25035 1 27 . 1 1 45 45 GLY N N 15 . 1 1 45 45 GLY H H 1 0.765636164385 0.258 . . . 30 GLY N . 30 GLY H 25035 1 28 . 1 1 46 46 ALA N N 15 . 1 1 46 46 ALA H H 1 0.901271840453 0.127 . . . 31 ALA N . 31 ALA H 25035 1 29 . 1 1 47 47 GLU N N 15 . 1 1 47 47 GLU H H 1 0.429572131341 0.154 . . . 32 GLU N . 32 GLU H 25035 1 30 . 1 1 48 48 ASP N N 15 . 1 1 48 48 ASP H H 1 0.552098468931 0.106 . . . 33 ASP N . 33 ASP H 25035 1 31 . 1 1 49 49 GLY N N 15 . 1 1 49 49 GLY H H 1 0.932761757708 0.155 . . . 34 GLY N . 34 GLY H 25035 1 32 . 1 1 50 50 SER N N 15 . 1 1 50 50 SER H H 1 0.688062645468 0.084 . . . 35 SER N . 35 SER H 25035 1 33 . 1 1 51 51 ILE N N 15 . 1 1 51 51 ILE H H 1 0.66608187487 0.139 . . . 36 ILE N . 36 ILE H 25035 1 34 . 1 1 52 52 SER N N 15 . 1 1 52 52 SER H H 1 0.816781240496 0.248 . . . 37 SER N . 37 SER H 25035 1 35 . 1 1 53 53 THR N N 15 . 1 1 53 53 THR H H 1 0.635674493933 0.161 . . . 38 THR N . 38 THR H 25035 1 36 . 1 1 55 55 GLU N N 15 . 1 1 55 55 GLU H H 1 0.726575002015 0.13 . . . 40 GLU N . 40 GLU H 25035 1 37 . 1 1 56 56 LEU N N 15 . 1 1 56 56 LEU H H 1 0.822659029811 0.183 . . . 41 LEU N . 41 LEU H 25035 1 38 . 1 1 57 57 GLY N N 15 . 1 1 57 57 GLY H H 1 1.04649608252 0.163 . . . 42 GLY N . 42 GLY H 25035 1 39 . 1 1 58 58 LYS N N 15 . 1 1 58 58 LYS H H 1 1.02248054989 0.264 . . . 43 LYS N . 43 LYS H 25035 1 40 . 1 1 59 59 VAL N N 15 . 1 1 59 59 VAL H H 1 0.782739108715 0.129 . . . 44 VAL N . 44 VAL H 25035 1 41 . 1 1 60 60 MET N N 15 . 1 1 60 60 MET H H 1 0.909463156956 0.191 . . . 45 MET N . 45 MET H 25035 1 42 . 1 1 61 61 ARG N N 15 . 1 1 61 61 ARG H H 1 0.774365397848 0.065 . . . 46 ARG N . 46 ARG H 25035 1 43 . 1 1 62 62 MET N N 15 . 1 1 62 62 MET H H 1 0.689124229464 0.11 . . . 47 MET N . 47 MET H 25035 1 44 . 1 1 63 63 LEU N N 15 . 1 1 63 63 LEU H H 1 0.659781959824 0.099 . . . 48 LEU N . 48 LEU H 25035 1 45 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.676834253621 0.066 . . . 49 GLY N . 49 GLY H 25035 1 46 . 1 1 65 65 GLN N N 15 . 1 1 65 65 GLN H H 1 0.797064282695 0.066 . . . 50 GLN N . 50 GLN H 25035 1 47 . 1 1 66 66 ASN N N 15 . 1 1 66 66 ASN H H 1 0.731791886043 0.188 . . . 51 ASN N . 51 ASN H 25035 1 48 . 1 1 68 68 THR N N 15 . 1 1 68 68 THR H H 1 0.834332776009 0.08 . . . 53 THR N . 53 THR H 25035 1 49 . 1 1 70 70 GLU N N 15 . 1 1 70 70 GLU H H 1 0.789109095196 0.092 . . . 55 GLU N . 55 GLU H 25035 1 50 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.711078864045 0.053 . . . 56 GLU N . 56 GLU H 25035 1 51 . 1 1 73 73 GLN N N 15 . 1 1 73 73 GLN H H 1 0.703039542669 0.061 . . . 58 GLN N . 58 GLN H 25035 1 52 . 1 1 74 74 GLU N N 15 . 1 1 74 74 GLU H H 1 0.761898176901 0.085 . . . 59 GLU N . 59 GLU H 25035 1 53 . 1 1 75 75 MET N N 15 . 1 1 75 75 MET H H 1 0.786372960236 0.071 . . . 60 MET N . 60 MET H 25035 1 54 . 1 1 76 76 ILE N N 15 . 1 1 76 76 ILE H H 1 0.68007936317 0.219 . . . 61 ILE N . 61 ILE H 25035 1 55 . 1 1 77 77 ASP N N 15 . 1 1 77 77 ASP H H 1 1.08640781617 0.195 . . . 62 ASP N . 62 ASP H 25035 1 56 . 1 1 78 78 GLU N N 15 . 1 1 78 78 GLU H H 1 0.835648257747 0.104 . . . 63 GLU N . 63 GLU H 25035 1 57 . 1 1 79 79 VAL N N 15 . 1 1 79 79 VAL H H 1 0.854897951281 0.4 . . . 64 VAL N . 64 VAL H 25035 1 58 . 1 1 80 80 ASP N N 15 . 1 1 80 80 ASP H H 1 0.435316063633 0.15 . . . 65 ASP N . 65 ASP H 25035 1 59 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.855672887709 0.236 . . . 66 GLU N . 66 GLU H 25035 1 60 . 1 1 82 82 ASP N N 15 . 1 1 82 82 ASP H H 1 0.776274098742 0.126 . . . 67 ASP N . 67 ASP H 25035 1 61 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.745348514258 0.096 . . . 68 GLY N . 68 GLY H 25035 1 62 . 1 1 84 84 SER N N 15 . 1 1 84 84 SER H H 1 0.803526673968 0.091 . . . 69 SER N . 69 SER H 25035 1 63 . 1 1 85 85 GLY N N 15 . 1 1 85 85 GLY H H 1 0.846801658653 0.151 . . . 70 GLY N . 70 GLY H 25035 1 64 . 1 1 86 86 THR N N 15 . 1 1 86 86 THR H H 1 0.860546053622 0.146 . . . 71 THR N . 71 THR H 25035 1 65 . 1 1 87 87 VAL N N 15 . 1 1 87 87 VAL H H 1 0.754818684288 0.153 . . . 72 VAL N . 72 VAL H 25035 1 66 . 1 1 88 88 ASP N N 15 . 1 1 88 88 ASP H H 1 1.08890140398 0.276 . . . 73 ASP N . 73 ASP H 25035 1 67 . 1 1 89 89 PHE N N 15 . 1 1 89 89 PHE H H 1 0.723485077031 0.094 . . . 74 PHE N . 74 PHE H 25035 1 68 . 1 1 92 92 PHE N N 15 . 1 1 92 92 PHE H H 1 0.918898819849 0.196 . . . 77 PHE N . 77 PHE H 25035 1 69 . 1 1 94 94 VAL N N 15 . 1 1 94 94 VAL H H 1 0.463902736272 0.157 . . . 79 VAL N . 79 VAL H 25035 1 70 . 1 1 96 96 MET N N 15 . 1 1 96 96 MET H H 1 1.11070692707 0.462 . . . 81 MET N . 81 MET H 25035 1 71 . 1 1 97 97 VAL N N 15 . 1 1 97 97 VAL H H 1 0.876086169275 0.28 . . . 82 VAL N . 82 VAL H 25035 1 72 . 1 1 99 99 CYS N N 15 . 1 1 99 99 CYS H H 1 1.35106956006 0.403 . . . 84 CYS N . 84 CYS H 25035 1 73 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.700161804908 0.198 . . . 88 ASP N . 88 ASP H 25035 1 74 . 1 1 104 104 SER N N 15 . 1 1 104 104 SER H H 1 0.41285087805 0.095 . . . 89 SER N . 89 SER H 25035 1 75 . 1 1 105 105 GLU N N 15 . 1 1 105 105 GLU H H 1 0.461834565112 0.107 . . . 90 GLU N . 90 GLU H 25035 1 76 . 1 1 115 115 ARG N N 15 . 1 1 115 115 ARG H H 1 0.487537703662 0.159 . . . 147 ARG N . 147 ARG H 25035 1 77 . 1 1 118 118 ALA N N 15 . 1 1 118 118 ALA H H 1 1.0119079538 0.336 . . . 150 ALA N . 150 ALA H 25035 1 78 . 1 1 119 119 ASP N N 15 . 1 1 119 119 ASP H H 1 0.957228892351 0.136 . . . 151 ASP N . 151 ASP H 25035 1 79 . 1 1 120 120 ALA N N 15 . 1 1 120 120 ALA H H 1 0.841315474914 0.159 . . . 152 ALA N . 152 ALA H 25035 1 80 . 1 1 121 121 MET N N 15 . 1 1 121 121 MET H H 1 0.764800415917 0.09 . . . 153 MET N . 153 MET H 25035 1 81 . 1 1 122 122 MET N N 15 . 1 1 122 122 MET H H 1 0.816042428761 0.172 . . . 154 MET N . 154 MET H 25035 1 82 . 1 1 123 123 GLN N N 15 . 1 1 123 123 GLN H H 1 0.518821383598 0.05 . . . 155 GLN N . 155 GLN H 25035 1 83 . 1 1 124 124 ALA N N 15 . 1 1 124 124 ALA H H 1 0.797919935143 0.096 . . . 156 ALA N . 156 ALA H 25035 1 84 . 1 1 125 125 LEU N N 15 . 1 1 125 125 LEU H H 1 0.982275270261 0.266 . . . 157 LEU N . 157 LEU H 25035 1 85 . 1 1 127 127 GLY N N 15 . 1 1 127 127 GLY H H 1 0.764740919667 0.189 . . . 159 GLY N . 159 GLY H 25035 1 86 . 1 1 128 128 ALA N N 15 . 1 1 128 128 ALA H H 1 0.607310023044 0.232 . . . 160 ALA N . 160 ALA H 25035 1 87 . 1 1 129 129 ARG N N 15 . 1 1 129 129 ARG H H 1 0.730233975857 0.053 . . . 161 ARG N . 161 ARG H 25035 1 88 . 1 1 131 131 LYS N N 15 . 1 1 131 131 LYS H H 1 0.490802775849 0.181 . . . 163 LYS N . 163 LYS H 25035 1 89 . 1 1 132 132 GLU N N 15 . 1 1 132 132 GLU H H 1 0.265958012185 0.189 . . . 164 GLU N . 164 GLU H 25035 1 90 . 1 1 133 133 SER N N 15 . 1 1 133 133 SER H H 1 0.373945228472 0.115 . . . 165 SER N . 165 SER H 25035 1 91 . 1 1 134 134 LEU N N 15 . 1 1 134 134 LEU H H 1 0.528674773651 0.096 . . . 166 LEU N . 166 LEU H 25035 1 92 . 1 1 135 135 ASP N N 15 . 1 1 135 135 ASP H H 1 0.404610948222 0.05 . . . 167 ASP N . 167 ASP H 25035 1 93 . 1 1 136 136 LEU N N 15 . 1 1 136 136 LEU H H 1 -0.156145983389 -0.066 . . . 168 LEU N . 168 LEU H 25035 1 94 . 1 1 137 137 ARG N N 15 . 1 1 137 137 ARG H H 1 0.163110682411 0.053 . . . 169 ARG N . 169 ARG H 25035 1 95 . 1 1 138 138 ALA N N 15 . 1 1 138 138 ALA H H 1 -0.742406805735 -0.112 . . . 170 ALA N . 170 ALA H 25035 1 96 . 1 1 130 130 ALA N N 15 . 1 1 130 130 ALA H H 1 0.605908156858 0.059 . . . 162 ALA N . 162 ALA H 25035 1 97 . 1 1 141 141 LYS N N 15 . 1 1 141 141 LYS H H 1 -1.92813800905 -0.149 . . . 173 LYS N . 173 LYS H 25035 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 25035 _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' . . . 25035 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 . . 25035 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 9 9 GLY N N 15 . 1 1 9 9 GLY H H 1 -0.361836905379 -0.211 . . . -7 GLY N . -7 GLY H 25035 2 2 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.0982250315373 0.063 . . . -6 LEU N . -6 LEU H 25035 2 3 . 1 1 13 13 ARG N N 15 . 1 1 13 13 ARG H H 1 0.373879453542 0.081 . . . -3 ARG N . -3 ARG H 25035 2 4 . 1 1 14 14 GLY N N 15 . 1 1 14 14 GLY H H 1 0.157923407957 0.18 . . . -2 GLY N . -2 GLY H 25035 2 5 . 1 1 15 15 SER N N 15 . 1 1 15 15 SER H H 1 0.780129296384 0.157 . . . -1 SER N . -1 SER H 25035 2 6 . 1 1 22 22 ALA N N 15 . 1 1 22 22 ALA H H 1 0.859509579821 0.092 . . . 7 ALA N . 7 ALA H 25035 2 7 . 1 1 23 23 ALA N N 15 . 1 1 23 23 ALA H H 1 0.694881942121 0.159 . . . 8 ALA N . 8 ALA H 25035 2 8 . 1 1 24 24 VAL N N 15 . 1 1 24 24 VAL H H 1 1.11913778058 0.187 . . . 9 VAL N . 9 VAL H 25035 2 9 . 1 1 25 25 GLU N N 15 . 1 1 25 25 GLU H H 1 0.74763457162 0.086 . . . 10 GLU N . 10 GLU H 25035 2 10 . 1 1 26 26 GLN N N 15 . 1 1 26 26 GLN H H 1 0.686860461579 0.104 . . . 11 GLN N . 11 GLN H 25035 2 11 . 1 1 27 27 LEU N N 15 . 1 1 27 27 LEU H H 1 0.830616711415 0.084 . . . 12 LEU N . 12 LEU H 25035 2 12 . 1 1 28 28 THR N N 15 . 1 1 28 28 THR H H 1 0.746556520676 0.074 . . . 13 THR N . 13 THR H 25035 2 13 . 1 1 29 29 GLU N N 15 . 1 1 29 29 GLU H H 1 0.901856239035 0.08 . . . 14 GLU N . 14 GLU H 25035 2 14 . 1 1 30 30 GLU N N 15 . 1 1 30 30 GLU H H 1 0.734663712855 0.076 . . . 15 GLU N . 15 GLU H 25035 2 15 . 1 1 31 31 GLN N N 15 . 1 1 31 31 GLN H H 1 0.913801867694 0.106 . . . 16 GLN N . 16 GLN H 25035 2 16 . 1 1 32 32 LYS N N 15 . 1 1 32 32 LYS H H 1 0.853637328546 0.25 . . . 17 LYS N . 17 LYS H 25035 2 17 . 1 1 33 33 ASN N N 15 . 1 1 33 33 ASN H H 1 0.812590693814 0.093 . . . 18 ASN N . 18 ASN H 25035 2 18 . 1 1 34 34 GLU N N 15 . 1 1 34 34 GLU H H 1 0.577741952126 0.057 . . . 19 GLU N . 19 GLU H 25035 2 19 . 1 1 35 35 PHE N N 15 . 1 1 35 35 PHE H H 1 0.857074058419 0.144 . . . 20 PHE N . 20 PHE H 25035 2 20 . 1 1 36 36 LYS N N 15 . 1 1 36 36 LYS H H 1 0.959534461174 0.36 . . . 21 LYS N . 21 LYS H 25035 2 21 . 1 1 37 37 ALA N N 15 . 1 1 37 37 ALA H H 1 0.904298583699 0.06 . . . 22 ALA N . 22 ALA H 25035 2 22 . 1 1 39 39 PHE N N 15 . 1 1 39 39 PHE H H 1 0.867006841438 0.084 . . . 24 PHE N . 24 PHE H 25035 2 23 . 1 1 40 40 ASP N N 15 . 1 1 40 40 ASP H H 1 0.968030413262 0.168 . . . 25 ASP N . 25 ASP H 25035 2 24 . 1 1 41 41 ILE N N 15 . 1 1 41 41 ILE H H 1 0.887018352937 0.118 . . . 26 ILE N . 26 ILE H 25035 2 25 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 1.32583312953 0.509 . . . 28 VAL N . 28 VAL H 25035 2 26 . 1 1 44 44 LEU N N 15 . 1 1 44 44 LEU H H 1 0.805052217266 0.12 . . . 29 LEU N . 29 LEU H 25035 2 27 . 1 1 45 45 GLY N N 15 . 1 1 45 45 GLY H H 1 0.803922927292 0.391 . . . 30 GLY N . 30 GLY H 25035 2 28 . 1 1 46 46 ALA N N 15 . 1 1 46 46 ALA H H 1 0.669763954656 0.104 . . . 31 ALA N . 31 ALA H 25035 2 29 . 1 1 47 47 GLU N N 15 . 1 1 47 47 GLU H H 1 0.478314888493 0.189 . . . 32 GLU N . 32 GLU H 25035 2 30 . 1 1 48 48 ASP N N 15 . 1 1 48 48 ASP H H 1 0.622757823098 0.095 . . . 33 ASP N . 33 ASP H 25035 2 31 . 1 1 49 49 GLY N N 15 . 1 1 49 49 GLY H H 1 0.975513301914 0.156 . . . 34 GLY N . 34 GLY H 25035 2 32 . 1 1 50 50 SER N N 15 . 1 1 50 50 SER H H 1 0.821307802607 0.094 . . . 35 SER N . 35 SER H 25035 2 33 . 1 1 51 51 ILE N N 15 . 1 1 51 51 ILE H H 1 0.848782917142 0.182 . . . 36 ILE N . 36 ILE H 25035 2 34 . 1 1 52 52 SER N N 15 . 1 1 52 52 SER H H 1 1.25104748955 0.427 . . . 37 SER N . 37 SER H 25035 2 35 . 1 1 53 53 THR N N 15 . 1 1 53 53 THR H H 1 0.793494716468 0.211 . . . 38 THR N . 38 THR H 25035 2 36 . 1 1 55 55 GLU N N 15 . 1 1 55 55 GLU H H 1 0.840939973861 0.147 . . . 40 GLU N . 40 GLU H 25035 2 37 . 1 1 56 56 LEU N N 15 . 1 1 56 56 LEU H H 1 1.34333495212 0.499 . . . 41 LEU N . 41 LEU H 25035 2 38 . 1 1 57 57 GLY N N 15 . 1 1 57 57 GLY H H 1 1.05126044114 0.189 . . . 42 GLY N . 42 GLY H 25035 2 39 . 1 1 58 58 LYS N N 15 . 1 1 58 58 LYS H H 1 0.69077722556 0.188 . . . 43 LYS N . 43 LYS H 25035 2 40 . 1 1 59 59 VAL N N 15 . 1 1 59 59 VAL H H 1 0.889384108378 0.136 . . . 44 VAL N . 44 VAL H 25035 2 41 . 1 1 60 60 MET N N 15 . 1 1 60 60 MET H H 1 0.877492009664 0.162 . . . 45 MET N . 45 MET H 25035 2 42 . 1 1 61 61 ARG N N 15 . 1 1 61 61 ARG H H 1 0.872140005225 0.071 . . . 46 ARG N . 46 ARG H 25035 2 43 . 1 1 62 62 MET N N 15 . 1 1 62 62 MET H H 1 0.969088541733 0.148 . . . 47 MET N . 47 MET H 25035 2 44 . 1 1 63 63 LEU N N 15 . 1 1 63 63 LEU H H 1 0.739006782629 0.095 . . . 48 LEU N . 48 LEU H 25035 2 45 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.805141606586 0.078 . . . 49 GLY N . 49 GLY H 25035 2 46 . 1 1 65 65 GLN N N 15 . 1 1 65 65 GLN H H 1 0.782233506541 0.064 . . . 50 GLN N . 50 GLN H 25035 2 47 . 1 1 66 66 ASN N N 15 . 1 1 66 66 ASN H H 1 0.825876493394 0.191 . . . 51 ASN N . 51 ASN H 25035 2 48 . 1 1 68 68 THR N N 15 . 1 1 68 68 THR H H 1 0.774175085597 0.075 . . . 53 THR N . 53 THR H 25035 2 49 . 1 1 70 70 GLU N N 15 . 1 1 70 70 GLU H H 1 0.911149187743 0.095 . . . 55 GLU N . 55 GLU H 25035 2 50 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.904298583699 0.06 . . . 56 GLU N . 56 GLU H 25035 2 51 . 1 1 73 73 GLN N N 15 . 1 1 73 73 GLN H H 1 0.67832763316 0.058 . . . 58 GLN N . 58 GLN H 25035 2 52 . 1 1 74 74 GLU N N 15 . 1 1 74 74 GLU H H 1 0.896609489395 0.092 . . . 59 GLU N . 59 GLU H 25035 2 53 . 1 1 75 75 MET N N 15 . 1 1 75 75 MET H H 1 0.828175007829 0.081 . . . 60 MET N . 60 MET H 25035 2 54 . 1 1 76 76 ILE N N 15 . 1 1 76 76 ILE H H 1 0.686662326351 0.288 . . . 61 ILE N . 61 ILE H 25035 2 55 . 1 1 77 77 ASP N N 15 . 1 1 77 77 ASP H H 1 0.888368804703 0.156 . . . 62 ASP N . 62 ASP H 25035 2 56 . 1 1 78 78 GLU N N 15 . 1 1 78 78 GLU H H 1 0.818847951096 0.099 . . . 63 GLU N . 63 GLU H 25035 2 57 . 1 1 80 80 ASP N N 15 . 1 1 80 80 ASP H H 1 0.774271186549 0.258 . . . 65 ASP N . 65 ASP H 25035 2 58 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.699124880109 0.215 . . . 66 GLU N . 66 GLU H 25035 2 59 . 1 1 82 82 ASP N N 15 . 1 1 82 82 ASP H H 1 0.911548948265 0.134 . . . 67 ASP N . 67 ASP H 25035 2 60 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.718646195147 0.096 . . . 68 GLY N . 68 GLY H 25035 2 61 . 1 1 84 84 SER N N 15 . 1 1 84 84 SER H H 1 0.877981698069 0.096 . . . 69 SER N . 69 SER H 25035 2 62 . 1 1 85 85 GLY N N 15 . 1 1 85 85 GLY H H 1 0.938415762156 0.155 . . . 70 GLY N . 70 GLY H 25035 2 63 . 1 1 86 86 THR N N 15 . 1 1 86 86 THR H H 1 0.949329449924 0.162 . . . 71 THR N . 71 THR H 25035 2 64 . 1 1 87 87 VAL N N 15 . 1 1 87 87 VAL H H 1 0.782213197672 0.186 . . . 72 VAL N . 72 VAL H 25035 2 65 . 1 1 88 88 ASP N N 15 . 1 1 88 88 ASP H H 1 0.880121808807 0.195 . . . 73 ASP N . 73 ASP H 25035 2 66 . 1 1 89 89 PHE N N 15 . 1 1 89 89 PHE H H 1 0.846659280502 0.099 . . . 74 PHE N . 74 PHE H 25035 2 67 . 1 1 92 92 PHE N N 15 . 1 1 92 92 PHE H H 1 0.885175578315 0.215 . . . 77 PHE N . 77 PHE H 25035 2 68 . 1 1 94 94 VAL N N 15 . 1 1 94 94 VAL H H 1 0.865348092731 0.295 . . . 79 VAL N . 79 VAL H 25035 2 69 . 1 1 96 96 MET N N 15 . 1 1 96 96 MET H H 1 1.08609662481 0.369 . . . 81 MET N . 81 MET H 25035 2 70 . 1 1 97 97 VAL N N 15 . 1 1 97 97 VAL H H 1 0.960716940664 0.326 . . . 82 VAL N . 82 VAL H 25035 2 71 . 1 1 99 99 CYS N N 15 . 1 1 99 99 CYS H H 1 0.910608400988 0.262 . . . 84 CYS N . 84 CYS H 25035 2 72 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.406556106699 0.128 . . . 88 ASP N . 88 ASP H 25035 2 73 . 1 1 104 104 SER N N 15 . 1 1 104 104 SER H H 1 0.625888379068 0.095 . . . 89 SER N . 89 SER H 25035 2 74 . 1 1 105 105 GLU N N 15 . 1 1 105 105 GLU H H 1 0.70461950639 0.161 . . . 90 GLU N . 90 GLU H 25035 2 75 . 1 1 115 115 ARG N N 15 . 1 1 115 115 ARG H H 1 0.835228553796 0.212 . . . 147 ARG N . 147 ARG H 25035 2 76 . 1 1 116 116 ILE N N 15 . 1 1 116 116 ILE H H 1 0.215499946318 0.287 . . . 148 ILE N . 148 ILE H 25035 2 77 . 1 1 118 118 ALA N N 15 . 1 1 118 118 ALA H H 1 1.27673252373 0.697 . . . 150 ALA N . 150 ALA H 25035 2 78 . 1 1 119 119 ASP N N 15 . 1 1 119 119 ASP H H 1 0.789988310483 0.117 . . . 151 ASP N . 151 ASP H 25035 2 79 . 1 1 120 120 ALA N N 15 . 1 1 120 120 ALA H H 1 0.77273655653 0.127 . . . 152 ALA N . 152 ALA H 25035 2 80 . 1 1 121 121 MET N N 15 . 1 1 121 121 MET H H 1 0.877825435456 0.102 . . . 153 MET N . 153 MET H 25035 2 81 . 1 1 122 122 MET N N 15 . 1 1 122 122 MET H H 1 0.83136600442 0.162 . . . 154 MET N . 154 MET H 25035 2 82 . 1 1 123 123 GLN N N 15 . 1 1 123 123 GLN H H 1 0.670451906768 0.059 . . . 155 GLN N . 155 GLN H 25035 2 83 . 1 1 124 124 ALA N N 15 . 1 1 124 124 ALA H H 1 0.930251655167 0.124 . . . 156 ALA N . 156 ALA H 25035 2 84 . 1 1 125 125 LEU N N 15 . 1 1 125 125 LEU H H 1 0.942583198161 0.243 . . . 157 LEU N . 157 LEU H 25035 2 85 . 1 1 127 127 GLY N N 15 . 1 1 127 127 GLY H H 1 0.763070990912 0.208 . . . 159 GLY N . 159 GLY H 25035 2 86 . 1 1 128 128 ALA N N 15 . 1 1 128 128 ALA H H 1 0.709817796484 0.25 . . . 160 ALA N . 160 ALA H 25035 2 87 . 1 1 129 129 ARG N N 15 . 1 1 129 129 ARG H H 1 0.752350761415 0.057 . . . 161 ARG N . 161 ARG H 25035 2 88 . 1 1 130 130 ALA N N 15 . 1 1 130 130 ALA H H 1 0.577741952126 0.057 . . . 162 ALA N . 162 ALA H 25035 2 89 . 1 1 133 133 SER N N 15 . 1 1 133 133 SER H H 1 0.556208159092 0.167 . . . 165 SER N . 165 SER H 25035 2 90 . 1 1 134 134 LEU N N 15 . 1 1 134 134 LEU H H 1 0.476139669646 0.107 . . . 166 LEU N . 166 LEU H 25035 2 91 . 1 1 135 135 ASP N N 15 . 1 1 135 135 ASP H H 1 0.492172558285 0.05 . . . 167 ASP N . 167 ASP H 25035 2 92 . 1 1 136 136 LEU N N 15 . 1 1 136 136 LEU H H 1 0.191933155476 0.063 . . . 168 LEU N . 168 LEU H 25035 2 93 . 1 1 137 137 ARG N N 15 . 1 1 137 137 ARG H H 1 0.40942730676 0.054 . . . 169 ARG N . 169 ARG H 25035 2 94 . 1 1 138 138 ALA N N 15 . 1 1 138 138 ALA H H 1 -0.625025483439 -0.086 . . . 170 ALA N . 170 ALA H 25035 2 95 . 1 1 140 140 LEU N N 15 . 1 1 140 140 LEU H H 1 0.835172726546 0.216 . . . 172 LEU N . 172 LEU H 25035 2 96 . 1 1 141 141 LYS N N 15 . 1 1 141 141 LYS H H 1 -1.43175472215 -0.115 . . . 173 LYS N . 173 LYS H 25035 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 25035 _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' . . . 25035 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 . . 25035 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 9 9 GLY N N 15 497.512 19.8015 . . -7 GLY N 25035 1 2 . 1 1 10 10 LEU N N 15 487.805 16.6568 . . -6 LEU N 25035 1 3 . 1 1 13 13 ARG N N 15 480.769 25.4253 . . -3 ARG N 25035 1 4 . 1 1 14 14 GLY N N 15 497.512 17.3263 . . -2 GLY N 25035 1 5 . 1 1 15 15 SER N N 15 495.05 9.80296 . . -1 SER N 25035 1 6 . 1 1 22 22 ALA N N 15 500 7.5 . . 7 ALA N 25035 1 7 . 1 1 23 23 ALA N N 15 476.19 15.873 . . 8 ALA N 25035 1 8 . 1 1 24 24 VAL N N 15 512.821 15.7791 . . 9 VAL N 25035 1 9 . 1 1 25 25 GLU N N 15 520.833 10.8507 . . 10 GLU N 25035 1 10 . 1 1 26 26 GLN N N 15 515.464 15.9422 . . 11 GLN N 25035 1 11 . 1 1 27 27 LEU N N 15 581.395 2.70416 . . 12 LEU N 25035 1 12 . 1 1 28 28 THR N N 15 543.478 14.7684 . . 13 THR N 25035 1 13 . 1 1 29 29 GLU N N 15 465.116 10.8167 . . 14 GLU N 25035 1 14 . 1 1 30 30 GLU N N 15 543.478 11.8147 . . 15 GLU N 25035 1 15 . 1 1 31 31 GLN N N 15 485.437 11.7824 . . 16 GLN N 25035 1 16 . 1 1 32 32 LYS N N 15 518.135 18.7925 . . 17 LYS N 25035 1 17 . 1 1 33 33 ASN N N 15 518.135 13.4232 . . 18 ASN N 25035 1 18 . 1 1 34 34 GLU N N 15 500 5 . . 19 GLU N 25035 1 19 . 1 1 35 35 PHE N N 15 549.451 15.0948 . . 20 PHE N 25035 1 20 . 1 1 36 36 LYS N N 15 476.19 45.3515 . . 21 LYS N 25035 1 21 . 1 1 37 37 ALA N N 15 526.316 8.31025 . . 22 ALA N 25035 1 22 . 1 1 39 39 PHE N N 15 442.478 5.8736 . . 24 PHE N 25035 1 23 . 1 1 40 40 ASP N N 15 526.316 16.6205 . . 25 ASP N 25035 1 24 . 1 1 41 41 ILE N N 15 529.101 11.1979 . . 26 ILE N 25035 1 25 . 1 1 43 43 VAL N N 15 436.681 19.069 . . 28 VAL N 25035 1 26 . 1 1 44 44 LEU N N 15 507.614 18.0371 . . 29 LEU N 25035 1 27 . 1 1 45 45 GLY N N 15 549.451 30.1896 . . 30 GLY N 25035 1 28 . 1 1 46 46 ALA N N 15 518.135 26.8464 . . 31 ALA N 25035 1 29 . 1 1 47 47 GLU N N 15 564.972 35.1112 . . 32 GLU N 25035 1 30 . 1 1 48 48 ASP N N 15 483.092 14.0027 . . 33 ASP N 25035 1 31 . 1 1 49 49 GLY N N 15 497.512 24.7519 . . 34 GLY N 25035 1 32 . 1 1 50 50 SER N N 15 520.833 16.276 . . 35 SER N 25035 1 33 . 1 1 51 51 ILE N N 15 546.448 17.9163 . . 36 ILE N 25035 1 34 . 1 1 52 52 SER N N 15 495.05 19.6059 . . 37 SER N 25035 1 35 . 1 1 53 53 THR N N 15 473.934 20.2152 . . 38 THR N 25035 1 36 . 1 1 55 55 GLU N N 15 483.092 14.0027 . . 40 GLU N 25035 1 37 . 1 1 56 56 LEU N N 15 487.805 16.6568 . . 41 LEU N 25035 1 38 . 1 1 57 57 GLY N N 15 495.05 7.35222 . . 42 GLY N 25035 1 39 . 1 1 58 58 LYS N N 15 500 17.5 . . 43 LYS N 25035 1 40 . 1 1 59 59 VAL N N 15 512.821 15.7791 . . 44 VAL N 25035 1 41 . 1 1 60 60 MET N N 15 502.513 12.6259 . . 45 MET N 25035 1 42 . 1 1 61 61 ARG N N 15 505.051 7.65228 . . 46 ARG N 25035 1 43 . 1 1 62 62 MET N N 15 552.486 24.4193 . . 47 MET N 25035 1 44 . 1 1 63 63 LEU N N 15 564.972 6.38386 . . 48 LEU N 25035 1 45 . 1 1 64 64 GLY N N 15 531.915 16.976 . . 49 GLY N 25035 1 46 . 1 1 65 65 GLN N N 15 483.092 9.33511 . . 50 GLN N 25035 1 47 . 1 1 66 66 ASN N N 15 510.204 23.4277 . . 51 ASN N 25035 1 48 . 1 1 68 68 THR N N 15 546.448 14.9303 . . 53 THR N 25035 1 49 . 1 1 70 70 GLU N N 15 552.486 18.3145 . . 55 GLU N 25035 1 50 . 1 1 71 71 GLU N N 15 526.316 8.31025 . . 56 GLU N 25035 1 51 . 1 1 73 73 GLN N N 15 485.437 9.42596 . . 58 GLN N 25035 1 52 . 1 1 74 74 GLU N N 15 531.915 11.3173 . . 59 GLU N 25035 1 53 . 1 1 75 75 MET N N 15 568.182 6.45661 . . 60 MET N 25035 1 54 . 1 1 76 76 ILE N N 15 492.611 14.5599 . . 61 ILE N 25035 1 55 . 1 1 77 77 ASP N N 15 571.429 29.3878 . . 62 ASP N 25035 1 56 . 1 1 78 78 GLU N N 15 515.464 18.5992 . . 63 GLU N 25035 1 57 . 1 1 79 79 VAL N N 15 625 156.25 . . 64 VAL N 25035 1 58 . 1 1 80 80 ASP N N 15 452.489 18.4271 . . 65 ASP N 25035 1 59 . 1 1 81 81 GLU N N 15 724.638 26.255 . . 66 GLU N 25035 1 60 . 1 1 82 82 ASP N N 15 543.478 14.7684 . . 67 ASP N 25035 1 61 . 1 1 83 83 GLY N N 15 518.135 18.7925 . . 68 GLY N 25035 1 62 . 1 1 84 84 SER N N 15 505.051 10.203 . . 69 SER N 25035 1 63 . 1 1 85 85 GLY N N 15 476.19 20.4082 . . 70 GLY N 25035 1 64 . 1 1 86 86 THR N N 15 476.19 15.873 . . 71 THR N 25035 1 65 . 1 1 87 87 VAL N N 15 487.805 19.0363 . . 72 VAL N 25035 1 66 . 1 1 88 88 ASP N N 15 523.56 21.9292 . . 73 ASP N 25035 1 67 . 1 1 89 89 PHE N N 15 502.513 15.1511 . . 74 PHE N 25035 1 68 . 1 1 92 92 PHE N N 15 500 50 . . 77 PHE N 25035 1 69 . 1 1 94 94 VAL N N 15 564.972 25.5354 . . 79 VAL N 25035 1 70 . 1 1 96 96 MET N N 15 427.35 23.7417 . . 81 MET N 25035 1 71 . 1 1 97 97 VAL N N 15 555.556 61.7284 . . 82 VAL N 25035 1 72 . 1 1 99 99 CYS N N 15 515.464 39.8555 . . 84 CYS N 25035 1 73 . 1 1 103 103 ASP N N 15 392.157 18.4544 . . 88 ASP N 25035 1 74 . 1 1 104 104 SER N N 15 454.545 12.3967 . . 89 SER N 25035 1 75 . 1 1 105 105 GLU N N 15 403.226 21.1368 . . 90 GLU N 25035 1 76 . 1 1 115 115 ARG N N 15 490.196 16.8205 . . 147 ARG N 25035 1 77 . 1 1 118 118 ALA N N 15 434.783 37.8072 . . 150 ALA N 25035 1 78 . 1 1 119 119 ASP N N 15 523.56 24.6704 . . 151 ASP N 25035 1 79 . 1 1 120 120 ALA N N 15 537.634 14.4525 . . 152 ALA N 25035 1 80 . 1 1 121 121 MET N N 15 480.769 27.7367 . . 153 MET N 25035 1 81 . 1 1 122 122 MET N N 15 520.833 24.4141 . . 154 MET N 25035 1 82 . 1 1 123 123 GLN N N 15 473.934 11.2307 . . 155 GLN N 25035 1 83 . 1 1 124 124 ALA N N 15 512.821 7.88955 . . 156 ALA N 25035 1 84 . 1 1 125 125 LEU N N 15 595.238 49.6032 . . 157 LEU N 25035 1 85 . 1 1 127 127 GLY N N 15 507.614 25.7672 . . 159 GLY N 25035 1 86 . 1 1 128 128 ALA N N 15 427.35 12.784 . . 160 ALA N 25035 1 87 . 1 1 129 129 ARG N N 15 485.437 11.7824 . . 161 ARG N 25035 1 88 . 1 1 130 130 ALA N N 15 500 5 . . 162 ALA N 25035 1 89 . 1 1 131 131 LYS N N 15 434.783 37.8072 . . 163 LYS N 25035 1 90 . 1 1 132 132 GLU N N 15 416.667 13.8889 . . 164 GLU N 25035 1 91 . 1 1 133 133 SER N N 15 423.729 7.18184 . . 165 SER N 25035 1 92 . 1 1 134 134 LEU N N 15 448.43 12.0654 . . 166 LEU N 25035 1 93 . 1 1 135 135 ASP N N 15 476.19 13.6054 . . 167 ASP N 25035 1 94 . 1 1 136 136 LEU N N 15 476.19 11.3379 . . 168 LEU N 25035 1 95 . 1 1 137 137 ARG N N 15 438.596 9.61834 . . 169 ARG N 25035 1 96 . 1 1 138 138 ALA N N 15 460.829 12.7418 . . 170 ALA N 25035 1 97 . 1 1 141 141 LYS N N 15 909.091 9.91736 . . 173 LYS N 25035 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 25035 _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' . . . 25035 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 . . 25035 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 9 9 GLY N N 15 523.56 27.4115 . . -7 GLY N 25035 2 2 . 1 1 10 10 LEU N N 15 534.759 17.1581 . . -6 LEU N 25035 2 3 . 1 1 13 13 ARG N N 15 529.101 11.1979 . . -3 ARG N 25035 2 4 . 1 1 14 14 GLY N N 15 531.915 19.8053 . . -2 GLY N 25035 2 5 . 1 1 15 15 SER N N 15 632.911 20.0288 . . -1 SER N 25035 2 6 . 1 1 22 22 ALA N N 15 636.943 20.2848 . . 7 ALA N 25035 2 7 . 1 1 23 23 ALA N N 15 662.252 30.7004 . . 8 ALA N 25035 2 8 . 1 1 24 24 VAL N N 15 561.798 15.7808 . . 9 VAL N 25035 2 9 . 1 1 25 25 GLU N N 15 662.252 13.1573 . . 10 GLU N 25035 2 10 . 1 1 26 26 GLN N N 15 694.444 9.64506 . . 11 GLN N 25035 2 11 . 1 1 27 27 LEU N N 15 704.225 5.45527 . . 12 LEU N 25035 2 12 . 1 1 28 28 THR N N 15 684.932 14.0739 . . 13 THR N 25035 2 13 . 1 1 29 29 GLU N N 15 591.716 10.5038 . . 14 GLU N 25035 2 14 . 1 1 30 30 GLU N N 15 628.931 11.8666 . . 15 GLU N 25035 2 15 . 1 1 31 31 GLN N N 15 621.118 11.5736 . . 16 GLN N 25035 2 16 . 1 1 32 32 LYS N N 15 657.895 25.9695 . . 17 LYS N 25035 2 17 . 1 1 33 33 ASN N N 15 675.676 9.13075 . . 18 ASN N 25035 2 18 . 1 1 34 34 GLU N N 15 588.235 10.3806 . . 19 GLU N 25035 2 19 . 1 1 35 35 PHE N N 15 641.026 12.3274 . . 20 PHE N 25035 2 20 . 1 1 36 36 LYS N N 15 714.286 15.3061 . . 21 LYS N 25035 2 21 . 1 1 37 37 ALA N N 15 649.351 12.6497 . . 22 ALA N 25035 2 22 . 1 1 39 39 PHE N N 15 591.716 7.00256 . . 24 PHE N 25035 2 23 . 1 1 40 40 ASP N N 15 645.161 20.8117 . . 25 ASP N 25035 2 24 . 1 1 41 41 ILE N N 15 666.667 13.3333 . . 26 ILE N 25035 2 25 . 1 1 43 43 VAL N N 15 729.927 47.9514 . . 28 VAL N 25035 2 26 . 1 1 44 44 LEU N N 15 649.351 21.0828 . . 29 LEU N 25035 2 27 . 1 1 45 45 GLY N N 15 699.301 63.5728 . . 30 GLY N 25035 2 28 . 1 1 46 46 ALA N N 15 606.061 7.34619 . . 31 ALA N 25035 2 29 . 1 1 47 47 GLU N N 15 662.252 17.5431 . . 32 GLU N 25035 2 30 . 1 1 48 48 ASP N N 15 606.061 11.0193 . . 33 ASP N 25035 2 31 . 1 1 49 49 GLY N N 15 621.118 5.01524 . . 34 GLY N 25035 2 32 . 1 1 50 50 SER N N 15 628.931 15.8222 . . 35 SER N 25035 2 33 . 1 1 51 51 ILE N N 15 724.638 21.004 . . 36 ILE N 25035 2 34 . 1 1 52 52 SER N N 15 636.943 36.5126 . . 37 SER N 25035 2 35 . 1 1 53 53 THR N N 15 621.118 15.4315 . . 38 THR N 25035 2 36 . 1 1 55 55 GLU N N 15 581.395 23.6614 . . 40 GLU N 25035 2 37 . 1 1 56 56 LEU N N 15 529.101 13.9974 . . 41 LEU N 25035 2 38 . 1 1 57 57 GLY N N 15 628.931 11.8666 . . 42 GLY N 25035 2 39 . 1 1 58 58 LYS N N 15 598.802 25.0995 . . 43 LYS N 25035 2 40 . 1 1 59 59 VAL N N 15 694.444 28.9352 . . 44 VAL N 25035 2 41 . 1 1 60 60 MET N N 15 675.676 18.2615 . . 45 MET N 25035 2 42 . 1 1 61 61 ARG N N 15 598.802 17.9282 . . 46 ARG N 25035 2 43 . 1 1 62 62 MET N N 15 595.238 10.6293 . . 47 MET N 25035 2 44 . 1 1 63 63 LEU N N 15 735.294 16.2197 . . 48 LEU N 25035 2 45 . 1 1 64 64 GLY N N 15 684.932 14.0739 . . 49 GLY N 25035 2 46 . 1 1 65 65 GLN N N 15 584.795 10.2596 . . 50 GLN N 25035 2 47 . 1 1 66 66 ASN N N 15 588.235 27.6817 . . 51 ASN N 25035 2 48 . 1 1 68 68 THR N N 15 684.932 14.0739 . . 53 THR N 25035 2 49 . 1 1 70 70 GLU N N 15 641.026 8.21828 . . 55 GLU N 25035 2 50 . 1 1 71 71 GLU N N 15 645.161 8.32466 . . 56 GLU N 25035 2 51 . 1 1 73 73 GLN N N 15 584.795 6.83971 . . 58 GLN N 25035 2 52 . 1 1 74 74 GLU N N 15 625 11.7188 . . 59 GLU N 25035 2 53 . 1 1 75 75 MET N N 15 680.272 13.8831 . . 60 MET N 25035 2 54 . 1 1 76 76 ILE N N 15 714.286 56.1224 . . 61 ILE N 25035 2 55 . 1 1 77 77 ASP N N 15 671.141 31.5301 . . 62 ASP N 25035 2 56 . 1 1 78 78 GLU N N 15 645.161 8.32466 . . 63 GLU N 25035 2 57 . 1 1 79 79 VAL N N 15 500 100 . . 64 VAL N 25035 2 58 . 1 1 80 80 ASP N N 15 657.895 60.5956 . . 65 ASP N 25035 2 59 . 1 1 81 81 GLU N N 15 892.857 47.8316 . . 66 GLU N 25035 2 60 . 1 1 82 82 ASP N N 15 680.272 23.1385 . . 67 ASP N 25035 2 61 . 1 1 83 83 GLY N N 15 649.351 16.8663 . . 68 GLY N 25035 2 62 . 1 1 84 84 SER N N 15 609.756 11.1541 . . 69 SER N 25035 2 63 . 1 1 85 85 GLY N N 15 609.756 14.8721 . . 70 GLY N 25035 2 64 . 1 1 86 86 THR N N 15 598.802 17.9282 . . 71 THR N 25035 2 65 . 1 1 87 87 VAL N N 15 724.638 10.502 . . 72 VAL N 25035 2 66 . 1 1 88 88 ASP N N 15 724.638 10.502 . . 73 ASP N 25035 2 67 . 1 1 89 89 PHE N N 15 666.667 13.3333 . . 74 PHE N 25035 2 68 . 1 1 92 92 PHE N N 15 595.238 14.1723 . . 77 PHE N 25035 2 69 . 1 1 94 94 VAL N N 15 709.22 25.1496 . . 79 VAL N 25035 2 70 . 1 1 96 96 MET N N 15 598.802 21.5139 . . 81 MET N 25035 2 71 . 1 1 97 97 VAL N N 15 537.634 23.1241 . . 82 VAL N 25035 2 72 . 1 1 99 99 CYS N N 15 568.182 22.5981 . . 84 CYS N 25035 2 73 . 1 1 103 103 ASP N N 15 540.541 26.2966 . . 88 ASP N 25035 2 74 . 1 1 104 104 SER N N 15 531.915 14.1467 . . 89 SER N 25035 2 75 . 1 1 105 105 GLU N N 15 520.833 35.2648 . . 90 GLU N 25035 2 76 . 1 1 115 115 ARG N N 15 552.486 33.5765 . . 147 ARG N 25035 2 77 . 1 1 118 118 ALA N N 15 719.424 15.5271 . . 150 ALA N 25035 2 78 . 1 1 119 119 ASP N N 15 666.667 17.7778 . . 151 ASP N 25035 2 79 . 1 1 120 120 ALA N N 15 628.931 11.8666 . . 152 ALA N 25035 2 80 . 1 1 121 121 MET N N 15 564.972 19.1516 . . 153 MET N 25035 2 81 . 1 1 122 122 MET N N 15 641.026 20.5457 . . 154 MET N 25035 2 82 . 1 1 123 123 GLN N N 15 578.035 16.7062 . . 155 GLN N 25035 2 83 . 1 1 124 124 ALA N N 15 662.252 30.7004 . . 156 ALA N 25035 2 84 . 1 1 125 125 LEU N N 15 621.118 11.5736 . . 157 LEU N 25035 2 85 . 1 1 127 127 GLY N N 15 621.118 19.2894 . . 159 GLY N 25035 2 86 . 1 1 128 128 ALA N N 15 515.464 15.9422 . . 160 ALA N 25035 2 87 . 1 1 129 129 ARG N N 15 584.795 10.2596 . . 161 ARG N 25035 2 88 . 1 1 130 130 ALA N N 15 588.235 10.3806 . . 162 ALA N 25035 2 89 . 1 1 131 131 LYS N N 15 460.829 27.6073 . . 163 LYS N 25035 2 90 . 1 1 132 132 GLU N N 15 500 50 . . 164 GLU N 25035 2 91 . 1 1 133 133 SER N N 15 529.101 13.9974 . . 165 SER N 25035 2 92 . 1 1 134 134 LEU N N 15 543.478 17.7221 . . 166 LEU N 25035 2 93 . 1 1 135 135 ASP N N 15 543.478 11.8147 . . 167 ASP N 25035 2 94 . 1 1 136 136 LEU N N 15 540.541 11.6874 . . 168 LEU N 25035 2 95 . 1 1 137 137 ARG N N 15 512.821 10.5194 . . 169 ARG N 25035 2 96 . 1 1 138 138 ALA N N 15 546.448 17.9163 . . 170 ALA N 25035 2 97 . 1 1 141 141 LYS N N 15 952.381 9.97732 . . 173 LYS N 25035 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 25035 _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' . . . 25035 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 . . 25035 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 9 9 GLY N N 15 204.082 12.4948 . . . . -7 GLY N 25035 1 2 . 1 1 10 10 LEU N N 15 185.185 6.85871 . . . . -6 LEU N 25035 1 3 . 1 1 12 12 PRO N N 15 193.424 5.6119 . . . . -4 PRO N 25035 1 4 . 1 1 14 14 GLY N N 15 158.73 5.03905 . . . . -2 GLY N 25035 1 5 . 1 1 15 15 SER N N 15 81.9672 4.03117 . . . . -1 SER N 25035 1 6 . 1 1 22 22 ALA N N 15 79.3651 1.25976 . . . . 7 ALA N 25035 1 7 . 1 1 23 23 ALA N N 15 74.0741 1.64609 . . . . 8 ALA N 25035 1 8 . 1 1 23 23 ALA N N 15 76.9231 2.36686 . . . . 8 ALA N 25035 1 9 . 1 1 24 24 VAL N N 15 65.3595 2.13593 . . . . 9 VAL N 25035 1 10 . 1 1 25 25 GLU N N 15 77.9423 0.486 . . . . 10 GLU N 25035 1 11 . 1 1 26 26 GLN N N 15 86.2069 2.22949 . . . . 11 GLN N 25035 1 12 . 1 1 26 26 GLN N N 15 86.9565 2.26843 . . . . 11 GLN N 25035 1 13 . 1 1 27 27 LEU N N 15 84.6024 0.286302 . . . . 12 LEU N 25035 1 14 . 1 1 28 28 THR N N 15 90.0901 2.43487 . . . . 13 THR N 25035 1 15 . 1 1 29 29 GLU N N 15 85.4701 2.19154 . . . . 14 GLU N 25035 1 16 . 1 1 30 30 GLU N N 15 81.6327 0.733028 . . . . 15 GLU N 25035 1 17 . 1 1 31 31 GLN N N 15 75.7576 2.29568 . . . . 16 GLN N 25035 1 18 . 1 1 32 32 LYS N N 15 84.0336 2.11849 . . . . 17 LYS N 25035 1 19 . 1 1 33 33 ASN N N 15 75.7576 2.29568 . . . . 18 ASN N 25035 1 20 . 1 1 34 34 GLU N N 15 111.359 1.48809 . . . . 19 GLU N 25035 1 21 . 1 1 35 35 PHE N N 15 72.9927 1.59838 . . . . 20 PHE N 25035 1 22 . 1 1 36 36 LYS N N 15 89.2857 4.78316 . . . . 21 LYS N 25035 1 23 . 1 1 37 37 ALA N N 15 79.6178 0.88746 . . . . 22 ALA N 25035 1 24 . 1 1 39 39 PHE N N 15 81.3008 1.32196 . . . . 24 PHE N 25035 1 25 . 1 1 40 40 ASP N N 15 74.6269 3.3415 . . . . 25 ASP N 25035 1 26 . 1 1 41 41 ILE N N 15 82.6446 2.04904 . . . . 26 ILE N 25035 1 27 . 1 1 43 43 VAL N N 15 34.4828 3.56718 . . . . 28 VAL N 25035 1 28 . 1 1 44 44 LEU N N 15 65.3595 1.70874 . . . . 29 LEU N 25035 1 29 . 1 1 45 45 GLY N N 15 55.5556 6.17284 . . . . 30 GLY N 25035 1 30 . 1 1 46 46 ALA N N 15 88.4956 3.13259 . . . . 31 ALA N 25035 1 31 . 1 1 47 47 GLU N N 15 100 6 . . . . 32 GLU N 25035 1 32 . 1 1 48 48 ASP N N 15 96.1538 2.77367 . . . . 33 ASP N 25035 1 33 . 1 1 49 49 GLY N N 15 79.3651 2.51953 . . . . 34 GLY N 25035 1 34 . 1 1 50 50 SER N N 15 91.7431 2.52504 . . . . 35 SER N 25035 1 35 . 1 1 51 51 ILE N N 15 79.3651 3.77929 . . . . 36 ILE N 25035 1 36 . 1 1 52 52 SER N N 15 81.9672 6.71862 . . . . 37 SER N 25035 1 37 . 1 1 53 53 THR N N 15 56.4972 3.83032 . . . . 38 THR N 25035 1 38 . 1 1 55 55 GLU N N 15 68.0272 1.38831 . . . . 40 GLU N 25035 1 39 . 1 1 56 56 LEU N N 15 66.6667 4 . . . . 41 LEU N 25035 1 40 . 1 1 57 57 GLY N N 15 85.4701 3.65257 . . . . 42 GLY N 25035 1 41 . 1 1 58 58 LYS N N 15 80.6452 3.25182 . . . . 43 LYS N 25035 1 42 . 1 1 59 59 VAL N N 15 83.3333 2.77778 . . . . 44 VAL N 25035 1 43 . 1 1 60 60 MET N N 15 76.3359 2.91358 . . . . 45 MET N 25035 1 44 . 1 1 61 61 ARG N N 15 73.5294 1.08131 . . . . 46 ARG N 25035 1 45 . 1 1 62 62 MET N N 15 85.4701 2.19154 . . . . 47 MET N 25035 1 46 . 1 1 63 63 LEU N N 15 81.3008 1.98295 . . . . 48 LEU N 25035 1 47 . 1 1 64 64 GLY N N 15 87.0322 0.833206 . . . . 49 GLY N 25035 1 48 . 1 1 65 65 GLN N N 15 89.2857 0.876913 . . . . 50 GLN N 25035 1 49 . 1 1 66 66 ASN N N 15 91.7431 9.25848 . . . . 51 ASN N 25035 1 50 . 1 1 68 68 THR N N 15 90.0901 2.43487 . . . . 53 THR N 25035 1 51 . 1 1 70 70 GLU N N 15 91.4077 1.16975 . . . . 55 GLU N 25035 1 52 . 1 1 71 71 GLU N N 15 79.6178 0.95085 . . . . 56 GLU N 25035 1 53 . 1 1 73 73 GLN N N 15 89.2857 0.956633 . . . . 58 GLN N 25035 1 54 . 1 1 74 74 GLU N N 15 79.3651 1.88964 . . . . 59 GLU N 25035 1 55 . 1 1 75 75 MET N N 15 80.6452 1.30073 . . . . 60 MET N 25035 1 56 . 1 1 76 76 ILE N N 15 68.0272 5.09047 . . . . 61 ILE N 25035 1 57 . 1 1 77 77 ASP N N 15 75.7576 1.72176 . . . . 62 ASP N 25035 1 58 . 1 1 78 78 GLU N N 15 77.5194 1.80278 . . . . 63 GLU N 25035 1 59 . 1 1 79 79 VAL N N 15 55.5556 12.3457 . . . . 64 VAL N 25035 1 60 . 1 1 80 80 ASP N N 15 84.0336 5.64932 . . . . 65 ASP N 25035 1 61 . 1 1 81 81 GLU N N 15 101.01 4.08122 . . . . 66 GLU N 25035 1 62 . 1 1 82 82 ASP N N 15 78.125 2.44141 . . . . 67 ASP N 25035 1 63 . 1 1 83 83 GLY N N 15 92.5926 1.71468 . . . . 68 GLY N 25035 1 64 . 1 1 84 84 SER N N 15 77.5194 1.80278 . . . . 69 SER N 25035 1 65 . 1 1 85 85 GLY N N 15 79.3651 2.51953 . . . . 70 GLY N 25035 1 66 . 1 1 86 86 THR N N 15 68.0272 1.38831 . . . . 71 THR N 25035 1 67 . 1 1 87 87 VAL N N 15 86.2069 5.9453 . . . . 72 VAL N 25035 1 68 . 1 1 88 88 ASP N N 15 72.9927 2.13117 . . . . 73 ASP N 25035 1 69 . 1 1 89 89 PHE N N 15 79.3651 1.88964 . . . . 74 PHE N 25035 1 70 . 1 1 92 92 PHE N N 15 81.9672 3.35931 . . . . 77 PHE N 25035 1 71 . 1 1 94 94 VAL N N 15 78.125 5.49316 . . . . 79 VAL N 25035 1 72 . 1 1 94 94 VAL N N 15 81.3008 5.94884 . . . . 79 VAL N 25035 1 73 . 1 1 96 96 MET N N 15 59.8802 4.30277 . . . . 81 MET N 25035 1 74 . 1 1 97 97 VAL N N 15 56.1798 4.73425 . . . . 82 VAL N 25035 1 75 . 1 1 99 99 CYS N N 15 72.9927 2.13117 . . . . 84 CYS N 25035 1 76 . 1 1 103 103 ASP N N 15 80.6452 5.20291 . . . . 88 ASP N 25035 1 77 . 1 1 104 104 SER N N 15 105.82 1.67968 . . . . 89 SER N 25035 1 78 . 1 1 105 105 GLU N N 15 67.5676 1.82615 . . . . 90 GLU N 25035 1 79 . 1 1 105 105 GLU N N 15 72.9927 3.19676 . . . . 90 GLU N 25035 1 80 . 1 1 115 115 ARG N N 15 65.3595 1.70874 . . . . 147 ARG N 25035 1 81 . 1 1 118 118 ALA N N 15 52.6316 5.54017 . . . . 150 ALA N 25035 1 82 . 1 1 119 119 ASP N N 15 75.188 2.26129 . . . . 151 ASP N 25035 1 83 . 1 1 120 120 ALA N N 15 70.922 1.00599 . . . . 152 ALA N 25035 1 84 . 1 1 121 121 MET N N 15 75.7576 2.29568 . . . . 153 MET N 25035 1 85 . 1 1 122 122 MET N N 15 74.6269 3.3415 . . . . 154 MET N 25035 1 86 . 1 1 123 123 GLN N N 15 84.7458 1.43637 . . . . 155 GLN N 25035 1 87 . 1 1 124 124 ALA N N 15 70.4225 1.98373 . . . . 156 ALA N 25035 1 88 . 1 1 125 125 LEU N N 15 60.241 3.62897 . . . . 157 LEU N 25035 1 89 . 1 1 127 127 GLY N N 15 89.2857 1.59439 . . . . 159 GLY N 25035 1 90 . 1 1 128 128 ALA N N 15 94.3396 4.44998 . . . . 160 ALA N 25035 1 91 . 1 1 129 129 ARG N N 15 89.2857 0.876913 . . . . 161 ARG N 25035 1 92 . 1 1 130 130 ALA N N 15 111.359 1.6121 . . . . 162 ALA N 25035 1 93 . 1 1 131 131 LYS N N 15 101.01 9.18274 . . . . 163 LYS N 25035 1 94 . 1 1 132 132 GLU N N 15 138.889 7.71605 . . . . 164 GLU N 25035 1 95 . 1 1 133 133 SER N N 15 131.579 5.19391 . . . . 165 SER N 25035 1 96 . 1 1 134 134 LEU N N 15 134.953 2.18547 . . . . 166 LEU N 25035 1 97 . 1 1 135 135 ASP N N 15 147.275 3.25351 . . . . 167 ASP N 25035 1 98 . 1 1 136 136 LEU N N 15 183.486 4.04006 . . . . 168 LEU N 25035 1 99 . 1 1 137 137 ARG N N 15 135.501 2.57049 . . . . 169 ARG N 25035 1 100 . 1 1 138 138 ALA N N 15 191.939 3.68404 . . . . 170 ALA N 25035 1 101 . 1 1 141 141 LYS N N 15 423.729 10.7728 . . . . 173 LYS N 25035 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 25035 _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' . . . 25035 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 . . 25035 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 9 9 GLY N N 15 189.753 3.24057 . . . . -7 GLY N 25035 2 2 . 1 1 10 10 LEU N N 15 169.492 5.74548 . . . . -6 LEU N 25035 2 3 . 1 1 13 13 ARG N N 15 160.256 3.33868 . . . . -3 ARG N 25035 2 4 . 1 1 14 14 GLY N N 15 138.889 5.78704 . . . . -2 GLY N 25035 2 5 . 1 1 15 15 SER N N 15 84.0336 4.94315 . . . . -1 SER N 25035 2 6 . 1 1 22 22 ALA N N 15 73.6377 0.650701 . . . . 7 ALA N 25035 2 7 . 1 1 23 23 ALA N N 15 71.4286 2.04082 . . . . 8 ALA N 25035 2 8 . 1 1 24 24 VAL N N 15 60.6061 1.83655 . . . . 9 VAL N 25035 2 9 . 1 1 25 25 GLU N N 15 71.4286 2.04082 . . . . 10 GLU N 25035 2 10 . 1 1 26 26 GLN N N 15 86.2069 2.22949 . . . . 11 GLN N 25035 2 11 . 1 1 26 26 GLN N N 15 92.5926 1.71468 . . . . 11 GLN N 25035 2 12 . 1 1 27 27 LEU N N 15 76.9231 1.18343 . . . . 12 LEU N 25035 2 13 . 1 1 28 28 THR N N 15 88.4956 1.56629 . . . . 13 THR N 25035 2 14 . 1 1 29 29 GLU N N 15 74.6269 1.11383 . . . . 14 GLU N 25035 2 15 . 1 1 30 30 GLU N N 15 76.3359 1.74815 . . . . 15 GLU N 25035 2 16 . 1 1 31 31 GLN N N 15 72.9927 1.59838 . . . . 16 GLN N 25035 2 17 . 1 1 32 32 LYS N N 15 72.9927 2.13117 . . . . 17 LYS N 25035 2 18 . 1 1 33 33 ASN N N 15 72.0981 0.571794 . . . . 18 ASN N 25035 2 19 . 1 1 34 34 GLU N N 15 97.0874 1.88519 . . . . 19 GLU N 25035 2 20 . 1 1 35 35 PHE N N 15 63.6943 1.62278 . . . . 20 PHE N 25035 2 21 . 1 1 36 36 LYS N N 15 65.3595 3.41749 . . . . 21 LYS N 25035 2 22 . 1 1 37 37 ALA N N 15 71.3267 0.559624 . . . . 22 ALA N 25035 2 23 . 1 1 39 39 PHE N N 15 74.6826 0.836624 . . . . 24 PHE N 25035 2 24 . 1 1 40 40 ASP N N 15 75.7576 1.72176 . . . . 25 ASP N 25035 2 25 . 1 1 41 41 ILE N N 15 68.9655 1.42687 . . . . 26 ILE N 25035 2 26 . 1 1 43 43 VAL N N 15 33.3333 2.22222 . . . . 28 VAL N 25035 2 27 . 1 1 44 44 LEU N N 15 60.9756 1.85901 . . . . 29 LEU N 25035 2 28 . 1 1 45 45 GLY N N 15 38.4615 2.95858 . . . . 30 GLY N 25035 2 29 . 1 1 46 46 ALA N N 15 84.7458 2.15455 . . . . 31 ALA N 25035 2 30 . 1 1 47 47 GLU N N 15 96.1538 2.77367 . . . . 32 GLU N 25035 2 31 . 1 1 48 48 ASP N N 15 96.1538 1.84911 . . . . 33 ASP N 25035 2 32 . 1 1 49 49 GLY N N 15 78.125 1.83105 . . . . 34 GLY N 25035 2 33 . 1 1 50 50 SER N N 15 84.7458 2.87274 . . . . 35 SER N 25035 2 34 . 1 1 51 51 ILE N N 15 70.922 1.50898 . . . . 36 ILE N 25035 2 35 . 1 1 52 52 SER N N 15 62.8931 1.97777 . . . . 37 SER N 25035 2 36 . 1 1 53 53 THR N N 15 51.0204 3.38401 . . . . 38 THR N 25035 2 37 . 1 1 55 55 GLU N N 15 59.1716 1.40051 . . . . 40 GLU N 25035 2 38 . 1 1 56 56 LEU N N 15 65.3595 2.13593 . . . . 41 LEU N 25035 2 39 . 1 1 57 57 GLY N N 15 80.0641 0.641025 . . . . 42 GLY N 25035 2 40 . 1 1 58 58 LYS N N 15 70.4225 2.47967 . . . . 43 LYS N 25035 2 41 . 1 1 59 59 VAL N N 15 66.2252 2.19289 . . . . 44 VAL N 25035 2 42 . 1 1 60 60 MET N N 15 72.9927 2.13117 . . . . 45 MET N 25035 2 43 . 1 1 61 61 ARG N N 15 69.9301 0.635728 . . . . 46 ARG N 25035 2 44 . 1 1 62 62 MET N N 15 65.3595 1.28156 . . . . 47 MET N 25035 2 45 . 1 1 63 63 LEU N N 15 78.7402 1.24 . . . . 48 LEU N 25035 2 46 . 1 1 63 63 LEU N N 15 78.7402 1.24 . . . . 48 LEU N 25035 2 47 . 1 1 64 64 GLY N N 15 78.125 1.2207 . . . . 49 GLY N 25035 2 48 . 1 1 65 65 GLN N N 15 83.1255 0.414591 . . . . 50 GLN N 25035 2 49 . 1 1 66 66 ASN N N 15 90.9091 3.30579 . . . . 51 ASN N 25035 2 50 . 1 1 68 68 THR N N 15 88.4956 1.56629 . . . . 53 THR N 25035 2 51 . 1 1 70 70 GLU N N 15 81.6993 0.867722 . . . . 55 GLU N 25035 2 52 . 1 1 71 71 GLU N N 15 71.0732 0.454626 . . . . 56 GLU N 25035 2 53 . 1 1 73 73 GLN N N 15 82.6446 1.36603 . . . . 58 GLN N 25035 2 54 . 1 1 74 74 GLU N N 15 69.4444 0.964506 . . . . 59 GLU N 25035 2 55 . 1 1 75 75 MET N N 15 76.3359 1.16543 . . . . 60 MET N 25035 2 56 . 1 1 76 76 ILE N N 15 68.4932 5.16044 . . . . 61 ILE N 25035 2 57 . 1 1 77 77 ASP N N 15 68.0272 1.38831 . . . . 62 ASP N 25035 2 58 . 1 1 78 78 GLU N N 15 76.3359 1.74815 . . . . 63 GLU N 25035 2 59 . 1 1 78 78 GLU N N 15 80.6452 1.95109 . . . . 63 GLU N 25035 2 60 . 1 1 80 80 ASP N N 15 58.1395 2.70416 . . . . 65 ASP N 25035 2 61 . 1 1 81 81 GLU N N 15 90.9091 1.65289 . . . . 66 GLU N 25035 2 62 . 1 1 82 82 ASP N N 15 75.188 2.82662 . . . . 67 ASP N 25035 2 63 . 1 1 83 83 GLY N N 15 76.3359 1.16543 . . . . 68 GLY N 25035 2 64 . 1 1 84 84 SER N N 15 72.9927 1.06559 . . . . 69 SER N 25035 2 65 . 1 1 85 85 GLY N N 15 78.125 1.2207 . . . . 70 GLY N 25035 2 66 . 1 1 86 86 THR N N 15 60.6061 1.83655 . . . . 71 THR N 25035 2 67 . 1 1 87 87 VAL N N 15 74.0741 2.19479 . . . . 72 VAL N 25035 2 68 . 1 1 88 88 ASP N N 15 70.922 2.01197 . . . . 73 ASP N 25035 2 69 . 1 1 89 89 PHE N N 15 71.736 0.514606 . . . . 74 PHE N 25035 2 70 . 1 1 92 92 PHE N N 15 69.9301 3.42315 . . . . 77 PHE N 25035 2 71 . 1 1 94 94 VAL N N 15 82.6446 5.46411 . . . . 79 VAL N 25035 2 72 . 1 1 96 96 MET N N 15 56.1798 1.8937 . . . . 81 MET N 25035 2 73 . 1 1 97 97 VAL N N 15 52.6316 2.21607 . . . . 82 VAL N 25035 2 74 . 1 1 99 99 CYS N N 15 70.4225 4.95933 . . . . 84 CYS N 25035 2 75 . 1 1 103 103 ASP N N 15 69.9301 2.44511 . . . . 88 ASP N 25035 2 76 . 1 1 104 104 SER N N 15 112.36 2.52493 . . . . 89 SER N 25035 2 77 . 1 1 105 105 GLU N N 15 64.5161 3.7461 . . . . 90 GLU N 25035 2 78 . 1 1 115 115 ARG N N 15 54.6448 2.09024 . . . . 147 ARG N 25035 2 79 . 1 1 116 116 ILE N N 15 106.383 12.4491 . . . . 148 ILE N 25035 2 80 . 1 1 118 118 ALA N N 15 43.4783 3.78072 . . . . 150 ALA N 25035 2 81 . 1 1 119 119 ASP N N 15 76.3359 1.74815 . . . . 151 ASP N 25035 2 82 . 1 1 120 120 ALA N N 15 63.2911 1.60231 . . . . 152 ALA N 25035 2 83 . 1 1 121 121 MET N N 15 84.7458 1.43637 . . . . 153 MET N 25035 2 84 . 1 1 122 122 MET N N 15 68.4932 4.22218 . . . . 154 MET N 25035 2 85 . 1 1 123 123 GLN N N 15 81.3008 0.594884 . . . . 155 GLN N 25035 2 86 . 1 1 124 124 ALA N N 15 59.5238 1.41723 . . . . 156 ALA N 25035 2 87 . 1 1 125 125 LEU N N 15 55.5556 1.85185 . . . . 157 LEU N 25035 2 88 . 1 1 127 127 GLY N N 15 70.922 2.01197 . . . . 159 GLY N 25035 2 89 . 1 1 128 128 ALA N N 15 126.582 6.40923 . . . . 160 ALA N 25035 2 90 . 1 1 129 129 ARG N N 15 83.1255 0.414591 . . . . 161 ARG N 25035 2 91 . 1 1 130 130 ALA N N 15 97.0874 1.88519 . . . . 162 ALA N 25035 2 92 . 1 1 131 131 LYS N N 15 123.457 6.09663 . . . . 163 LYS N 25035 2 93 . 1 1 132 132 GLU N N 15 106.383 5.65867 . . . . 164 GLU N 25035 2 94 . 1 1 133 133 SER N N 15 131.579 3.4626 . . . . 165 SER N 25035 2 95 . 1 1 134 134 LEU N N 15 121.951 2.97442 . . . . 166 LEU N 25035 2 96 . 1 1 135 135 ASP N N 15 130.89 2.05586 . . . . 167 ASP N 25035 2 97 . 1 1 136 136 LEU N N 15 149.925 2.92208 . . . . 168 LEU N 25035 2 98 . 1 1 137 137 ARG N N 15 124.378 1.85639 . . . . 169 ARG N 25035 2 99 . 1 1 138 138 ALA N N 15 171.233 3.22528 . . . . 170 ALA N 25035 2 100 . 1 1 141 141 LYS N N 15 414.938 25.826 . . . . 173 LYS N 25035 2 stop_ save_