data_15773 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15773 _Entry.Title ; Analysis of Site-specific Histidine Protonation in Human Prolactin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-05-13 _Entry.Accession_date 2008-05-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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 'M. Cristina' Tettamanzi . . . 15773 2 Camille Keeler . . . 15773 3 Syrus Meshack . . . 15773 4 Michael Hodsdon . E. . 15773 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Yale University' . 15773 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 15773 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 15773 '15N chemical shifts' 47 15773 '1H chemical shifts' 53 15773 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 . . 2009-02-23 2008-05-13 update BMRB 'complete entry citation' 15773 1 . . 2008-07-30 2008-05-13 original author 'original release' 15773 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15773 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18652486 _Citation.Full_citation . _Citation.Title 'Analysis of Site-specific Histidine Protonation in Human Prolactin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 8638 _Citation.Page_last 8647 _Citation.Year 2008 _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 'M. Cristina' Tettamanzi . . . 15773 1 2 Camille Keeler . . . 15773 1 3 Syrus Meshack . . . 15773 1 4 Michael Hodsdon . E. . 15773 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15773 _Assembly.ID 1 _Assembly.Name 'Human Prolactin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 hPrl 1 $hPrl A . yes native no no . . . 15773 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulphide 1 . 1 hPrl 1 CYS 4 4 SG . 1 hPrl 1 CYS 11 11 SG . hPrl 4 cys SG . hPrl 11 cys SG 15773 1 2 disulphide 1 . 1 hPrl 1 CYS 58 58 SG . 1 hPrl 1 CYS 174 174 SG . hPrl 58 cys SG . hPrl 174 cys SG 15773 1 3 disulphide 1 . 1 hPrl 1 CYS 191 191 SG . 1 hPrl 1 CYS 199 199 SG . hPrl 191 cys SG . hPrl 199 cys SG 15773 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hPrl _Entity.Sf_category entity _Entity.Sf_framecode hPrl _Entity.Entry_ID 15773 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hPrl _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 ; LPICPGGAARCQVTLRDLFD RAVVLSHYIHNLSSEMFSEF DKRYTHGRGFITKAINSCHT SSLATPEDKEQAQQMNQKDF LSLIVSILRSWNEPLYHLVT EVRGMQEAPEAILSKAVEIE EQTKRLLEGMELIVSQVHPE TKENEIYPVWSGLPSLQMAD EESRLSAYYNLLHCLRRDSH KIDNYLKLLKCRIIHNNNC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 199 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 PDB 1RW5 . "Solution Structure Of Human Prolactin" . . . . . 100.00 199 100.00 100.00 1.49e-145 . . . . 15773 1 2 no PDB 2Q98 . "X-Ray Structure Of A Prolactin Antagonist" . . . . . 95.48 191 98.95 98.95 3.24e-135 . . . . 15773 1 3 no PDB 3D48 . "Crystal Structure Of A Prolactin Receptor Antagonist Bound To The Extracellular Domain Of The Prolactin Receptor" . . . . . 93.97 188 99.47 99.47 1.33e-133 . . . . 15773 1 4 no PDB 3MZG . "Crystal Structure Of A Human Prolactin Receptor Antagonist In Complex With The Extracellular Domain Of The Human Prolactin Rece" . . . . . 92.96 186 99.46 99.46 6.34e-132 . . . . 15773 1 5 no PDB 3N06 . "A Mutant Human Prolactin Receptor Antagonist H27a In Complex With The Extracellular Domain Of The Human Prolactin Receptor" . . . . . 92.96 186 98.92 98.92 8.01e-131 . . . . 15773 1 6 no PDB 3N0P . "A Mutant Human Prolactin Receptor Antagonist H30a In Complex With The Extracellular Domain Of The Human Prolactin Receptor" . . . . . 92.96 186 98.92 98.92 8.01e-131 . . . . 15773 1 7 no PDB 3NCB . "A Mutant Human Prolactin Receptor Antagonist H180a In Complex With The Extracellular Domain Of The Human Prolactin Receptor" . . . . . 92.96 186 98.92 98.92 8.01e-131 . . . . 15773 1 8 no PDB 3NCC . "A Human Prolactin Receptor Antagonist In Complex With The Mutant Extracellular Domain H188a Of The Human Prolactin Receptor" . . . . . 92.96 186 99.46 99.46 6.34e-132 . . . . 15773 1 9 no PDB 3NCE . "A Mutant Human Prolactin Receptor Antagonist H27a In Complex With The Mutant Extracellular Domain H188a Of The Human Prolactin " . . . . . 92.96 186 98.92 98.92 8.01e-131 . . . . 15773 1 10 no PDB 3NCF . "A Mutant Human Prolactin Receptor Antagonist H30a In Complex With The Mutant Extracellular Domain H188a Of The Human Prolactin " . . . . . 92.96 186 98.92 98.92 8.01e-131 . . . . 15773 1 11 no PDB 3NPZ . "Prolactin Receptor (Prlr) Complexed With The Natural Hormone (Prl)" . . . . . 100.00 199 100.00 100.00 1.49e-145 . . . . 15773 1 12 no DBJ BAA00312 . "prolactin PRL precursor [Homo sapiens]" . . . . . 100.00 217 98.99 99.50 7.36e-144 . . . . 15773 1 13 no DBJ BAI46568 . "prolactin [synthetic construct]" . . . . . 100.00 227 100.00 100.00 4.75e-145 . . . . 15773 1 14 no EMBL CAA23829 . "prolactin [Homo sapiens]" . . . . . 100.00 227 100.00 100.00 4.75e-145 . . . . 15773 1 15 no EMBL CAA25214 . "prolactin [Homo sapiens]" . . . . . 100.00 217 100.00 100.00 1.48e-145 . . . . 15773 1 16 no EMBL CAA38264 . "prolactin [Homo sapiens]" . . . . . 100.00 220 100.00 100.00 1.63e-145 . . . . 15773 1 17 no GB AAA18471 . "prolactin [Macaca mulatta]" . . . . . 100.00 227 97.99 99.50 1.65e-142 . . . . 15773 1 18 no GB AAA60173 . "prolactin, partial [Homo sapiens]" . . . . . 100.00 217 99.50 99.50 2.44e-144 . . . . 15773 1 19 no GB AAB70858 . "preprolactin, partial [Homo sapiens]" . . . . . 86.93 191 98.84 98.84 2.96e-122 . . . . 15773 1 20 no GB AAH15850 . "Prolactin [Homo sapiens]" . . . . . 100.00 227 100.00 100.00 4.75e-145 . . . . 15773 1 21 no GB AAH88370 . "Prolactin [Homo sapiens]" . . . . . 100.00 228 100.00 100.00 3.58e-145 . . . . 15773 1 22 no PRF 1005222A . prolactin . . . . . 100.00 217 100.00 100.00 1.48e-145 . . . . 15773 1 23 no REF NP_000939 . "prolactin precursor [Homo sapiens]" . . . . . 100.00 227 100.00 100.00 4.75e-145 . . . . 15773 1 24 no REF NP_001040593 . "prolactin precursor [Macaca mulatta]" . . . . . 100.00 227 97.99 99.50 1.65e-142 . . . . 15773 1 25 no REF NP_001157030 . "prolactin precursor [Homo sapiens]" . . . . . 100.00 227 100.00 100.00 4.75e-145 . . . . 15773 1 26 no REF XP_002816520 . "PREDICTED: prolactin [Pongo abelii]" . . . . . 100.00 227 98.99 99.50 3.45e-143 . . . . 15773 1 27 no REF XP_003263607 . "PREDICTED: prolactin [Nomascus leucogenys]" . . . . . 100.00 227 99.50 100.00 3.12e-144 . . . . 15773 1 28 no SP P01236 . "RecName: Full=Prolactin; Short=PRL; Flags: Precursor" . . . . . 100.00 227 100.00 100.00 4.75e-145 . . . . 15773 1 29 no SP P55151 . "RecName: Full=Prolactin; Short=PRL; Flags: Precursor" . . . . . 100.00 227 97.99 99.50 1.65e-142 . . . . 15773 1 30 no TPE CDW51382 . "TPA: growth hormone A1 [Homo sapiens]" . . . . . 100.00 228 100.00 100.00 3.58e-145 . . . . 15773 1 31 no TPE CDW51392 . "TPA: growth hormone A1 [Pongo abelii]" . . . . . 100.00 228 98.99 99.50 2.49e-143 . . . . 15773 1 32 no TPE CDW51397 . "TPA: growth hormone A1 [Nomascus leucogenys]" . . . . . 100.00 228 99.50 100.00 3.19e-144 . . . . 15773 1 33 no TPE CDW51400 . "TPA: growth hormone A1 [Macaca mulatta]" . . . . . 100.00 228 97.99 99.50 1.24e-142 . . . . 15773 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 . LEU . 15773 1 2 . PRO . 15773 1 3 . ILE . 15773 1 4 . CYS . 15773 1 5 . PRO . 15773 1 6 . GLY . 15773 1 7 . GLY . 15773 1 8 . ALA . 15773 1 9 . ALA . 15773 1 10 . ARG . 15773 1 11 . CYS . 15773 1 12 . GLN . 15773 1 13 . VAL . 15773 1 14 . THR . 15773 1 15 . LEU . 15773 1 16 . ARG . 15773 1 17 . ASP . 15773 1 18 . LEU . 15773 1 19 . PHE . 15773 1 20 . ASP . 15773 1 21 . ARG . 15773 1 22 . ALA . 15773 1 23 . VAL . 15773 1 24 . VAL . 15773 1 25 . LEU . 15773 1 26 . SER . 15773 1 27 . HIS . 15773 1 28 . TYR . 15773 1 29 . ILE . 15773 1 30 . HIS . 15773 1 31 . ASN . 15773 1 32 . LEU . 15773 1 33 . SER . 15773 1 34 . SER . 15773 1 35 . GLU . 15773 1 36 . MET . 15773 1 37 . PHE . 15773 1 38 . SER . 15773 1 39 . GLU . 15773 1 40 . PHE . 15773 1 41 . ASP . 15773 1 42 . LYS . 15773 1 43 . ARG . 15773 1 44 . TYR . 15773 1 45 . THR . 15773 1 46 . HIS . 15773 1 47 . GLY . 15773 1 48 . ARG . 15773 1 49 . GLY . 15773 1 50 . PHE . 15773 1 51 . ILE . 15773 1 52 . THR . 15773 1 53 . LYS . 15773 1 54 . ALA . 15773 1 55 . ILE . 15773 1 56 . ASN . 15773 1 57 . SER . 15773 1 58 . CYS . 15773 1 59 . HIS . 15773 1 60 . THR . 15773 1 61 . SER . 15773 1 62 . SER . 15773 1 63 . LEU . 15773 1 64 . ALA . 15773 1 65 . THR . 15773 1 66 . PRO . 15773 1 67 . GLU . 15773 1 68 . ASP . 15773 1 69 . LYS . 15773 1 70 . GLU . 15773 1 71 . GLN . 15773 1 72 . ALA . 15773 1 73 . GLN . 15773 1 74 . GLN . 15773 1 75 . MET . 15773 1 76 . ASN . 15773 1 77 . GLN . 15773 1 78 . LYS . 15773 1 79 . ASP . 15773 1 80 . PHE . 15773 1 81 . LEU . 15773 1 82 . SER . 15773 1 83 . LEU . 15773 1 84 . ILE . 15773 1 85 . VAL . 15773 1 86 . SER . 15773 1 87 . ILE . 15773 1 88 . LEU . 15773 1 89 . ARG . 15773 1 90 . SER . 15773 1 91 . TRP . 15773 1 92 . ASN . 15773 1 93 . GLU . 15773 1 94 . PRO . 15773 1 95 . LEU . 15773 1 96 . TYR . 15773 1 97 . HIS . 15773 1 98 . LEU . 15773 1 99 . VAL . 15773 1 100 . THR . 15773 1 101 . GLU . 15773 1 102 . VAL . 15773 1 103 . ARG . 15773 1 104 . GLY . 15773 1 105 . MET . 15773 1 106 . GLN . 15773 1 107 . GLU . 15773 1 108 . ALA . 15773 1 109 . PRO . 15773 1 110 . GLU . 15773 1 111 . ALA . 15773 1 112 . ILE . 15773 1 113 . LEU . 15773 1 114 . SER . 15773 1 115 . LYS . 15773 1 116 . ALA . 15773 1 117 . VAL . 15773 1 118 . GLU . 15773 1 119 . ILE . 15773 1 120 . GLU . 15773 1 121 . GLU . 15773 1 122 . GLN . 15773 1 123 . THR . 15773 1 124 . LYS . 15773 1 125 . ARG . 15773 1 126 . LEU . 15773 1 127 . LEU . 15773 1 128 . GLU . 15773 1 129 . GLY . 15773 1 130 . MET . 15773 1 131 . GLU . 15773 1 132 . LEU . 15773 1 133 . ILE . 15773 1 134 . VAL . 15773 1 135 . SER . 15773 1 136 . GLN . 15773 1 137 . VAL . 15773 1 138 . HIS . 15773 1 139 . PRO . 15773 1 140 . GLU . 15773 1 141 . THR . 15773 1 142 . LYS . 15773 1 143 . GLU . 15773 1 144 . ASN . 15773 1 145 . GLU . 15773 1 146 . ILE . 15773 1 147 . TYR . 15773 1 148 . PRO . 15773 1 149 . VAL . 15773 1 150 . TRP . 15773 1 151 . SER . 15773 1 152 . GLY . 15773 1 153 . LEU . 15773 1 154 . PRO . 15773 1 155 . SER . 15773 1 156 . LEU . 15773 1 157 . GLN . 15773 1 158 . MET . 15773 1 159 . ALA . 15773 1 160 . ASP . 15773 1 161 . GLU . 15773 1 162 . GLU . 15773 1 163 . SER . 15773 1 164 . ARG . 15773 1 165 . LEU . 15773 1 166 . SER . 15773 1 167 . ALA . 15773 1 168 . TYR . 15773 1 169 . TYR . 15773 1 170 . ASN . 15773 1 171 . LEU . 15773 1 172 . LEU . 15773 1 173 . HIS . 15773 1 174 . CYS . 15773 1 175 . LEU . 15773 1 176 . ARG . 15773 1 177 . ARG . 15773 1 178 . ASP . 15773 1 179 . SER . 15773 1 180 . HIS . 15773 1 181 . LYS . 15773 1 182 . ILE . 15773 1 183 . ASP . 15773 1 184 . ASN . 15773 1 185 . TYR . 15773 1 186 . LEU . 15773 1 187 . LYS . 15773 1 188 . LEU . 15773 1 189 . LEU . 15773 1 190 . LYS . 15773 1 191 . CYS . 15773 1 192 . ARG . 15773 1 193 . ILE . 15773 1 194 . ILE . 15773 1 195 . HIS . 15773 1 196 . ASN . 15773 1 197 . ASN . 15773 1 198 . ASN . 15773 1 199 . CYS . 15773 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 . LEU 1 1 15773 1 . PRO 2 2 15773 1 . ILE 3 3 15773 1 . CYS 4 4 15773 1 . PRO 5 5 15773 1 . GLY 6 6 15773 1 . GLY 7 7 15773 1 . ALA 8 8 15773 1 . ALA 9 9 15773 1 . ARG 10 10 15773 1 . CYS 11 11 15773 1 . GLN 12 12 15773 1 . VAL 13 13 15773 1 . THR 14 14 15773 1 . LEU 15 15 15773 1 . ARG 16 16 15773 1 . ASP 17 17 15773 1 . LEU 18 18 15773 1 . PHE 19 19 15773 1 . ASP 20 20 15773 1 . ARG 21 21 15773 1 . ALA 22 22 15773 1 . VAL 23 23 15773 1 . VAL 24 24 15773 1 . LEU 25 25 15773 1 . SER 26 26 15773 1 . HIS 27 27 15773 1 . TYR 28 28 15773 1 . ILE 29 29 15773 1 . HIS 30 30 15773 1 . ASN 31 31 15773 1 . LEU 32 32 15773 1 . SER 33 33 15773 1 . SER 34 34 15773 1 . GLU 35 35 15773 1 . MET 36 36 15773 1 . PHE 37 37 15773 1 . SER 38 38 15773 1 . GLU 39 39 15773 1 . PHE 40 40 15773 1 . ASP 41 41 15773 1 . LYS 42 42 15773 1 . ARG 43 43 15773 1 . TYR 44 44 15773 1 . THR 45 45 15773 1 . HIS 46 46 15773 1 . GLY 47 47 15773 1 . ARG 48 48 15773 1 . GLY 49 49 15773 1 . PHE 50 50 15773 1 . ILE 51 51 15773 1 . THR 52 52 15773 1 . LYS 53 53 15773 1 . ALA 54 54 15773 1 . ILE 55 55 15773 1 . ASN 56 56 15773 1 . SER 57 57 15773 1 . CYS 58 58 15773 1 . HIS 59 59 15773 1 . THR 60 60 15773 1 . SER 61 61 15773 1 . SER 62 62 15773 1 . LEU 63 63 15773 1 . ALA 64 64 15773 1 . THR 65 65 15773 1 . PRO 66 66 15773 1 . GLU 67 67 15773 1 . ASP 68 68 15773 1 . LYS 69 69 15773 1 . GLU 70 70 15773 1 . GLN 71 71 15773 1 . ALA 72 72 15773 1 . GLN 73 73 15773 1 . GLN 74 74 15773 1 . MET 75 75 15773 1 . ASN 76 76 15773 1 . GLN 77 77 15773 1 . LYS 78 78 15773 1 . ASP 79 79 15773 1 . PHE 80 80 15773 1 . LEU 81 81 15773 1 . SER 82 82 15773 1 . LEU 83 83 15773 1 . ILE 84 84 15773 1 . VAL 85 85 15773 1 . SER 86 86 15773 1 . ILE 87 87 15773 1 . LEU 88 88 15773 1 . ARG 89 89 15773 1 . SER 90 90 15773 1 . TRP 91 91 15773 1 . ASN 92 92 15773 1 . GLU 93 93 15773 1 . PRO 94 94 15773 1 . LEU 95 95 15773 1 . TYR 96 96 15773 1 . HIS 97 97 15773 1 . LEU 98 98 15773 1 . VAL 99 99 15773 1 . THR 100 100 15773 1 . GLU 101 101 15773 1 . VAL 102 102 15773 1 . ARG 103 103 15773 1 . GLY 104 104 15773 1 . MET 105 105 15773 1 . GLN 106 106 15773 1 . GLU 107 107 15773 1 . ALA 108 108 15773 1 . PRO 109 109 15773 1 . GLU 110 110 15773 1 . ALA 111 111 15773 1 . ILE 112 112 15773 1 . LEU 113 113 15773 1 . SER 114 114 15773 1 . LYS 115 115 15773 1 . ALA 116 116 15773 1 . VAL 117 117 15773 1 . GLU 118 118 15773 1 . ILE 119 119 15773 1 . GLU 120 120 15773 1 . GLU 121 121 15773 1 . GLN 122 122 15773 1 . THR 123 123 15773 1 . LYS 124 124 15773 1 . ARG 125 125 15773 1 . LEU 126 126 15773 1 . LEU 127 127 15773 1 . GLU 128 128 15773 1 . GLY 129 129 15773 1 . MET 130 130 15773 1 . GLU 131 131 15773 1 . LEU 132 132 15773 1 . ILE 133 133 15773 1 . VAL 134 134 15773 1 . SER 135 135 15773 1 . GLN 136 136 15773 1 . VAL 137 137 15773 1 . HIS 138 138 15773 1 . PRO 139 139 15773 1 . GLU 140 140 15773 1 . THR 141 141 15773 1 . LYS 142 142 15773 1 . GLU 143 143 15773 1 . ASN 144 144 15773 1 . GLU 145 145 15773 1 . ILE 146 146 15773 1 . TYR 147 147 15773 1 . PRO 148 148 15773 1 . VAL 149 149 15773 1 . TRP 150 150 15773 1 . SER 151 151 15773 1 . GLY 152 152 15773 1 . LEU 153 153 15773 1 . PRO 154 154 15773 1 . SER 155 155 15773 1 . LEU 156 156 15773 1 . GLN 157 157 15773 1 . MET 158 158 15773 1 . ALA 159 159 15773 1 . ASP 160 160 15773 1 . GLU 161 161 15773 1 . GLU 162 162 15773 1 . SER 163 163 15773 1 . ARG 164 164 15773 1 . LEU 165 165 15773 1 . SER 166 166 15773 1 . ALA 167 167 15773 1 . TYR 168 168 15773 1 . TYR 169 169 15773 1 . ASN 170 170 15773 1 . LEU 171 171 15773 1 . LEU 172 172 15773 1 . HIS 173 173 15773 1 . CYS 174 174 15773 1 . LEU 175 175 15773 1 . ARG 176 176 15773 1 . ARG 177 177 15773 1 . ASP 178 178 15773 1 . SER 179 179 15773 1 . HIS 180 180 15773 1 . LYS 181 181 15773 1 . ILE 182 182 15773 1 . ASP 183 183 15773 1 . ASN 184 184 15773 1 . TYR 185 185 15773 1 . LEU 186 186 15773 1 . LYS 187 187 15773 1 . LEU 188 188 15773 1 . LEU 189 189 15773 1 . LYS 190 190 15773 1 . CYS 191 191 15773 1 . ARG 192 192 15773 1 . ILE 193 193 15773 1 . ILE 194 194 15773 1 . HIS 195 195 15773 1 . ASN 196 196 15773 1 . ASN 197 197 15773 1 . ASN 198 198 15773 1 . CYS 199 199 15773 1 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 15773 _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 $hPrl . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15773 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 15773 _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 $hPrl . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pT7L-hPrl . . . . . . 15773 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15773 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 5.0' _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 hPrl '[U-100% 13C; U-100% 15N]' . . 1 $hPrl . . 0.6 . . mM . . . . 15773 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 15773 1 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 15773 1 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 15773 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15773 1 6 D2O . . . . . . . 5 . . % . . . . 15773 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15773 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.0' _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 hPrl '[U-100% 13C; U-100% 15N]' . . 1 $hPrl . . 0.6 . . mM . . . . 15773 2 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 15773 2 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 15773 2 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 15773 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15773 2 6 D2O . . . . . . . 5 . . % . . . . 15773 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15773 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7.0' _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 hPrl '[U-100% 13C; U-100% 15N]' . . 1 $hPrl . . 0.6 . . mM . . . . 15773 3 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 15773 3 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 15773 3 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 15773 3 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15773 3 6 D2O . . . . . . . 5 . . % . . . . 15773 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 15773 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 8.0' _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 hPrl '[U-100% 13C; U-100% 15N]' . . 1 $hPrl . . 0.6 . . mM . . . . 15773 4 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 15773 4 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 15773 4 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 15773 4 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15773 4 6 D2O . . . . . . . 5 . . % . . . . 15773 4 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 15773 _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 'ionic strength' 0.050 . M 15773 1 pH 5.0 . pH 15773 1 pressure 1 . atm 15773 1 temperature 308 . K 15773 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15773 _Sample_condition_list.ID 2 _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 'ionic strength' 0.052 . M 15773 2 pH 6.0 . pH 15773 2 pressure 1 . atm 15773 2 temperature 308 . K 15773 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 15773 _Sample_condition_list.ID 3 _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 'ionic strength' 0.064 . M 15773 3 pH 7.0 . pH 15773 3 pressure 1 . atm 15773 3 temperature 308 . K 15773 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 15773 _Sample_condition_list.ID 4 _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 'ionic strength' 0.082 . M 15773 4 pH 8.0 . pH 15773 4 pressure 1 . atm 15773 4 temperature 308 . K 15773 4 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15773 _Software.ID 1 _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' . . 15773 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15773 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15773 _Software.ID 2 _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' . . 15773 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15773 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15773 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15773 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15773 3 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 15773 _NMR_spectrometer.ID 1 _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 15773 _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 . 600 . . . 15773 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 15773 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15773 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15773 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15773 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15773 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15773 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15773 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15773 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15773 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 15773 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15773 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15773 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15773 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_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15773 _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-13C HSQC' . . . 15773 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 27 27 HIS HE1 H 1 8.512 0.013 . 1 . . . . 27 H HE1 . 15773 1 2 . 1 1 27 27 HIS CE1 C 13 136.719 0.3 . 1 . . . . 27 H CE1 . 15773 1 3 . 1 1 27 27 HIS HD2 H 1 7.322 0.001 . 1 . . . . 27 H HD2 . 15773 1 4 . 1 1 27 27 HIS ND1 N 15 184.105 0.061 . 1 . . . . 27 H ND1 . 15773 1 5 . 1 1 27 27 HIS NE2 N 15 174.250 0.057 . 1 . . . . 27 H NE2 . 15773 1 6 . 1 1 30 30 HIS HE1 H 1 7.887 0.022 . 1 . . . . 30 H HE1 . 15773 1 7 . 1 1 30 30 HIS CE1 C 13 137.554 0.3 . 1 . . . . 30 H CE1 . 15773 1 8 . 1 1 30 30 HIS HD2 H 1 7.043 0.03 . 1 . . . . 30 H HD2 . 15773 1 9 . 1 1 30 30 HIS ND1 N 15 186.007 0.3 . 1 . . . . 30 H ND1 . 15773 1 10 . 1 1 30 30 HIS NE2 N 15 201.282 0.019 . 1 . . . . 30 H NE2 . 15773 1 11 . 1 1 46 46 HIS HE1 H 1 8.482 0.005 . 1 . . . . 46 H HE1 . 15773 1 12 . 1 1 46 46 HIS CE1 C 13 136.573 0.3 . 1 . . . . 46 H CE1 . 15773 1 13 . 1 1 46 46 HIS HD2 H 1 7.170 0.004 . 1 . . . . 46 H HD2 . 15773 1 14 . 1 1 46 46 HIS ND1 N 15 179.128 0.062 . 1 . . . . 46 H ND1 . 15773 1 15 . 1 1 46 46 HIS NE2 N 15 174.156 0.037 . 1 . . . . 46 H NE2 . 15773 1 16 . 1 1 59 59 HIS HE1 H 1 8.707 0.004 . 1 . . . . 59 H HE1 . 15773 1 17 . 1 1 59 59 HIS CE1 C 13 137.761 0.3 . 1 . . . . 59 H CE1 . 15773 1 18 . 1 1 59 59 HIS ND1 N 15 185.69 0.3 . 1 . . . . 59 H ND1 . 15773 1 19 . 1 1 59 59 HIS NE2 N 15 178.265 0.3 . 1 . . . . 59 H NE2 . 15773 1 20 . 1 1 138 138 HIS HE1 H 1 8.442 0.027 . 1 . . . . 138 H HE1 . 15773 1 21 . 1 1 138 138 HIS CE1 C 13 137.074 0.3 . 1 . . . . 138 H CE1 . 15773 1 22 . 1 1 138 138 HIS NE2 N 15 181.439 0.3 . 1 . . . . 138 H NE2 . 15773 1 23 . 1 1 173 173 HIS HE1 H 1 7.912 0.028 . 1 . . . . 173 H HE1 . 15773 1 24 . 1 1 173 173 HIS CE1 C 13 138.149 0.3 . 1 . . . . 173 H CE1 . 15773 1 25 . 1 1 173 173 HIS HD2 H 1 6.727 0.03 . 1 . . . . 173 H HD2 . 15773 1 26 . 1 1 173 173 HIS NE2 N 15 181.692 0.039 . 1 . . . . 173 H NE2 . 15773 1 27 . 1 1 180 180 HIS HE1 H 1 8.23 0.018 . 1 . . . . 180 H HE1 . 15773 1 28 . 1 1 180 180 HIS CE1 C 13 137.425 0.3 . 1 . . . . 180 H CE1 . 15773 1 29 . 1 1 180 180 HIS HD2 H 1 6.986 0.03 . 1 . . . . 180 H HD2 . 15773 1 30 . 1 1 180 180 HIS ND1 N 15 199.02 0.3 . 1 . . . . 180 H ND1 . 15773 1 31 . 1 1 180 180 HIS NE2 N 15 176.471 0.064 . 1 . . . . 180 H NE2 . 15773 1 32 . 1 1 195 195 HIS HE1 H 1 8.458 0.022 . 1 . . . . 195 H HE1 . 15773 1 33 . 1 1 195 195 HIS NE2 N 15 181.318 0.3 . 1 . . . . 195 H NE2 . 15773 1 34 . 1 1 195 195 HIS CE1 C 13 136.886 0.3 . 1 . . . . 195 H CE1 . 15773 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15773 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 2 '2D 1H-13C HSQC' . . . 15773 2 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 27 27 HIS HE1 H 1 8.363 0.011 . 1 . . . . 27 H HE1 . 15773 2 2 . 1 1 27 27 HIS CE1 C 13 137.193 0.3 . 1 . . . . 27 H CE1 . 15773 2 3 . 1 1 27 27 HIS HD2 H 1 7.271 0.002 . 1 . . . . 27 H HD2 . 15773 2 4 . 1 1 27 27 HIS ND1 N 15 190.63 0.3 . 1 . . . . 27 H ND1 . 15773 2 5 . 1 1 27 27 HIS NE2 N 15 177.411 0.038 . 1 . . . . 27 H NE2 . 15773 2 6 . 1 1 30 30 HIS HE1 H 1 7.679 0.013 . 1 . . . . 30 H HE1 . 15773 2 7 . 1 1 30 30 HIS CE1 C 13 137.947 0.3 . 1 . . . . 30 H CE1 . 15773 2 8 . 1 1 30 30 HIS HD2 H 1 6.944 0.003 . 1 . . . . 30 H HD2 . 15773 2 9 . 1 1 30 30 HIS ND1 N 15 188.126 0.003 . 1 . . . . 30 H ND1 . 15773 2 10 . 1 1 30 30 HIS NE2 N 15 208.248 0.012 . 1 . . . . 30 H NE2 . 15773 2 11 . 1 1 46 46 HIS HE1 H 1 8.357 0.013 . 1 . . . . 46 H HE1 . 15773 2 12 . 1 1 46 46 HIS CE1 C 13 136.972 0.3 . 1 . . . . 46 H CE1 . 15773 2 13 . 1 1 46 46 HIS HD2 H 1 7.133 0.3 . 1 . . . . 46 H HD2 . 15773 2 14 . 1 1 46 46 HIS ND1 N 15 185.835 0.015 . 1 . . . . 46 H ND1 . 15773 2 15 . 1 1 46 46 HIS NE2 N 15 176.525 0.028 . 1 . . . . 46 H NE2 . 15773 2 16 . 1 1 59 59 HIS HD2 H 1 7.435 0.03 . 1 . . . . 59 H HD2 . 15773 2 17 . 1 1 59 59 HIS HE1 H 1 8.487 0.02 . 1 . . . . 59 H HE1 . 15773 2 18 . 1 1 59 59 HIS ND1 N 15 196.948 0.3 . 1 . . . . 59 H ND1 . 15773 2 19 . 1 1 59 59 HIS NE2 N 15 182.387 0.059 . 1 . . . . 59 H NE2 . 15773 2 20 . 1 1 59 59 HIS CE1 C 13 138.416 0.3 . 1 . . . . 59 H CE1 . 15773 2 21 . 1 1 97 97 HIS HE1 H 1 8.253 0.03 . 1 . . . . 97 H HE1 . 15773 2 22 . 1 1 97 97 HIS CE1 C 13 137.664 0.3 . 1 . . . . 97 H CE1 . 15773 2 23 . 1 1 138 138 HIS HE1 H 1 8.101 0.021 . 1 . . . . 138 H HE1 . 15773 2 24 . 1 1 138 138 HIS NE2 N 15 186.576 0.3 . 1 . . . . 138 H NE2 . 15773 2 25 . 1 1 138 138 HIS CE1 C 13 138.052 0.3 . 1 . . . . 138 H CE1 . 15773 2 26 . 1 1 173 173 HIS HE1 H 1 7.711 0.011 . 1 . . . . 173 H HE1 . 15773 2 27 . 1 1 173 173 HIS HD2 H 1 6.705 0.03 . 1 . . . . 173 H HD2 . 15773 2 28 . 1 1 173 173 HIS ND1 N 15 223.154 0.3 . 1 . . . . 173 H ND1 . 15773 2 29 . 1 1 173 173 HIS NE2 N 15 184.38 0.001 . 1 . . . . 173 H NE2 . 15773 2 30 . 1 1 173 173 HIS CE1 C 13 138.566 0.3 . 1 . . . . 173 H CE1 . 15773 2 31 . 1 1 180 180 HIS HE1 H 1 7.987 0.015 . 1 . . . . 180 H HE1 . 15773 2 32 . 1 1 180 180 HIS CE1 C 13 137.825 0.3 . 1 . . . . 180 H CE1 . 15773 2 33 . 1 1 180 180 HIS HD2 H 1 6.858 0.001 . 1 . . . . 180 H HD2 . 15773 2 34 . 1 1 180 180 HIS ND1 N 15 208.671 0.009 . 1 . . . . 180 H ND1 . 15773 2 35 . 1 1 180 180 HIS NE2 N 15 179.763 0.012 . 1 . . . . 180 H NE2 . 15773 2 36 . 1 1 195 195 HIS HE1 H 1 8.061 0.02 . 1 . . . . 195 H HE1 . 15773 2 37 . 1 1 195 195 HIS NE2 N 15 190.021 0.3 . 1 . . . . 195 H NE2 . 15773 2 38 . 1 1 195 195 HIS CE1 C 13 137.983 0.3 . 1 . . . . 195 H CE1 . 15773 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 15773 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 3 '2D 1H-13C HSQC' . . . 15773 3 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 27 27 HIS HE1 H 1 8.013 0.026 . 1 . . . . 27 H HE1 . 15773 3 2 . 1 1 27 27 HIS CE1 C 13 138.016 0.3 . 1 . . . . 27 H CE1 . 15773 3 3 . 1 1 27 27 HIS HD2 H 1 7.127 0.03 . 1 . . . . 27 H HD2 . 15773 3 4 . 1 1 27 27 HIS ND1 N 15 206.998 0.3 . 1 . . . . 27 H ND1 . 15773 3 5 . 1 1 27 27 HIS NE2 N 15 188.917 0.01 . 1 . . . . 27 H NE2 . 15773 3 6 . 1 1 30 30 HIS HE1 H 1 7.484 0.008 . 1 . . . . 30 H HE1 . 15773 3 7 . 1 1 30 30 HIS HD2 H 1 6.872 0.002 . 1 . . . . 30 H HD2 . 15773 3 8 . 1 1 30 30 HIS ND1 N 15 187.997 0.069 . 1 . . . . 30 H ND1 . 15773 3 9 . 1 1 30 30 HIS NE2 N 15 221.177 0.009 . 1 . . . . 30 H NE2 . 15773 3 10 . 1 1 30 30 HIS CE1 C 13 138.222 0.3 . 1 . . . . 30 H CE1 . 15773 3 11 . 1 1 46 46 HIS HE1 H 1 7.91 0.027 . 1 . . . . 46 H HE1 . 15773 3 12 . 1 1 46 46 HIS CE1 C 13 138.012 0.3 . 1 . . . . 46 H CE1 . 15773 3 13 . 1 1 46 46 HIS HD2 H 1 6.964 0.03 . 1 . . . . 46 H HD2 . 15773 3 14 . 1 1 46 46 HIS ND1 N 15 210.223 0.3 . 1 . . . . 46 H ND1 . 15773 3 15 . 1 1 46 46 HIS NE2 N 15 185.471 0.007 . 1 . . . . 46 H NE2 . 15773 3 16 . 1 1 59 59 HIS HE1 H 1 8.052 0.03 . 1 . . . . 59 H HE1 . 15773 3 17 . 1 1 59 59 HIS CE1 C 13 139.067 0.3 . 1 . . . . 59 H CE1 . 15773 3 18 . 1 1 97 97 HIS HE1 H 1 7.886 0.03 . 1 . . . . 97 H HE1 . 15773 3 19 . 1 1 97 97 HIS CE1 C 13 138.620 0.3 . 1 . . . . 97 H CE1 . 15773 3 20 . 1 1 138 138 HIS HE1 H 1 7.769 0.019 . 1 . . . . 138 H HE1 . 15773 3 21 . 1 1 138 138 HIS NE2 N 15 194.929 0.3 . 1 . . . . 138 H NE2 . 15773 3 22 . 1 1 138 138 HIS CE1 C 13 138.826 0.3 . 1 . . . . 138 H CE1 . 15773 3 23 . 1 1 173 173 HIS HE1 H 1 7.609 0.03 . 1 . . . . 173 H HE1 . 15773 3 24 . 1 1 173 173 HIS CE1 C 13 138.683 0.3 . 1 . . . . 173 H CE1 . 15773 3 25 . 1 1 173 173 HIS ND1 N 15 227.764 0.3 . 1 . . . . 173 H ND1 . 15773 3 26 . 1 1 173 173 HIS NE2 N 15 185.879 0.3 . 1 . . . . 173 H NE2 . 15773 3 27 . 1 1 180 180 HIS HE1 H 1 7.698 0.014 . 1 . . . . 180 H HE1 . 15773 3 28 . 1 1 180 180 HIS HD2 H 1 6.707 0.03 . 1 . . . . 180 H HD2 . 15773 3 29 . 1 1 180 180 HIS ND1 N 15 221.06 0.044 . 1 . . . . 180 H ND1 . 15773 3 30 . 1 1 180 180 HIS NE2 N 15 186.117 0.008 . 1 . . . . 180 H NE2 . 15773 3 31 . 1 1 180 180 HIS CE1 C 13 138.193 0.3 . 1 . . . . 180 H CE1 . 15773 3 32 . 1 1 195 195 HIS HE1 H 1 7.726 0.014 . 1 . . . . 195 H HE1 . 15773 3 33 . 1 1 195 195 HIS NE2 N 15 199.851 0.3 . 1 . . . . 195 H NE2 . 15773 3 34 . 1 1 195 195 HIS CE1 C 13 138.799 0.3 . 1 . . . . 195 H CE1 . 15773 3 stop_ save_ save_assigned_chem_shift_list_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 15773 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 4 '2D 1H-13C HSQC' . . . 15773 4 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 27 27 HIS HE1 H 1 7.8 0.001 . 1 . . . . 27 H HE1 . 15773 4 2 . 1 1 27 27 HIS CE1 C 13 138.681 0.3 . 1 . . . . 27 H CE1 . 15773 4 3 . 1 1 27 27 HIS HD2 H 1 7.056 0.03 . 1 . . . . 27 H HD2 . 15773 4 4 . 1 1 27 27 HIS ND1 N 15 214.164 0.3 . 1 . . . . 27 H ND1 . 15773 4 5 . 1 1 27 27 HIS NE2 N 15 195.558 0.059 . 1 . . . . 27 H NE2 . 15773 4 6 . 1 1 30 30 HIS HE1 H 1 7.42 0.007 . 1 . . . . 30 H HE1 . 15773 4 7 . 1 1 30 30 HIS CE1 C 13 138.374 0.3 . 1 . . . . 30 H CE1 . 15773 4 8 . 1 1 30 30 HIS HD2 H 1 6.856 0.03 . 1 . . . . 30 H HD2 . 15773 4 9 . 1 1 30 30 HIS ND1 N 15 187.468 0.3 . 1 . . . . 30 H ND1 . 15773 4 10 . 1 1 30 30 HIS NE2 N 15 226.292 0.091 . 1 . . . . 30 H NE2 . 15773 4 11 . 1 1 46 46 HIS HE1 H 1 7.695 0.001 . 1 . . . . 46 H HE1 . 15773 4 12 . 1 1 46 46 HIS HD2 H 1 6.897 0.03 . 1 . . . . 46 H HD2 . 15773 4 13 . 1 1 46 46 HIS ND1 N 15 220.237 0.3 . 1 . . . . 46 H ND1 . 15773 4 14 . 1 1 46 46 HIS NE2 N 15 188.941 0.06 . 1 . . . . 46 H NE2 . 15773 4 15 . 1 1 46 46 HIS CE1 C 13 138.686 0.3 . 1 . . . . 46 H CE1 . 15773 4 16 . 1 1 59 59 HIS HE1 H 1 7.923 0.03 . 1 . . . . 59 H HE1 . 15773 4 17 . 1 1 59 59 HIS CE1 C 13 139.305 0.3 . 1 . . . . 59 H CE1 . 15773 4 18 . 1 1 138 138 HIS HE1 H 1 7.710 0.03 . 1 . . . . 138 H HE1 . 15773 4 19 . 1 1 138 138 HIS CE1 C 13 139.028 0.3 . 1 . . . . 138 H CE1 . 15773 4 20 . 1 1 173 173 HIS HE1 H 1 7.580 0.03 . 1 . . . . 173 H HE1 . 15773 4 21 . 1 1 173 173 HIS CE1 C 13 138.741 0.3 . 1 . . . . 173 H CE1 . 15773 4 22 . 1 1 180 180 HIS HE1 H 1 7.599 0.004 . 1 . . . . 180 H HE1 . 15773 4 23 . 1 1 180 180 HIS HD2 H 1 6.665 0.03 . 1 . . . . 180 H HD2 . 15773 4 24 . 1 1 180 180 HIS ND1 N 15 223.759 0.3 . 1 . . . . 180 H ND1 . 15773 4 25 . 1 1 180 180 HIS NE2 N 15 188.442 0.035 . 1 . . . . 180 H NE2 . 15773 4 26 . 1 1 180 180 HIS CE1 C 13 138.361 0.3 . 1 . . . . 180 H CE1 . 15773 4 27 . 1 1 195 195 HIS HE1 H 1 7.645 0.3 . 1 . . . . 195 H HE1 . 15773 4 28 . 1 1 195 195 HIS CE1 C 13 139.022 0.3 . 1 . . . . 195 H CE1 . 15773 4 stop_ save_