data_4166 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4166 _Entry.Title ; Backbone H, CA, N Chemical Shift Assignments for C2A/Ca2+ Binary Complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-07-21 _Entry.Accession_date 1998-07-21 _Entry.Last_release_date 2000-03-27 _Entry.Original_release_date 2000-03-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Young Chae . K. . 4166 2 John Markley . L. . 4166 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4166 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 125 4166 '15N chemical shifts' 115 4166 '1H chemical shifts' 115 4166 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 1 . . 2000-03-27 1998-07-21 original author . 4166 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4167 'C2A/Ca2+/6PS complex' 4166 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4166 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 9748232 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Lipid-induced Local Conformational Changes in the C2A-domain of Synaptotagmin I as Revealed by NMR Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume 273 _Citation.Journal_issue 40 _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 25659 _Citation.Page_last 25663 _Citation.Year 1998 _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 Young Chae . K. . 4166 1 2 John Markley . L. . 4166 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'C2A domain' 4166 1 'conformational change' 4166 1 'lipid binding' 4166 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4166 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; 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 'D S' Wishart D. S. . 4166 2 2 'C G' Bigam C. G. . 4166 2 3 J Yao J. . . 4166 2 4 F Abildgaard F. . . 4166 2 5 'H J' Dyson H. J. . 4166 2 6 E Oldfield E. . . 4166 2 7 'J L' Markley J. L. . 4166 2 8 'B D' Sykes B. D. . 4166 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_C2A-SynI _Assembly.Sf_category assembly _Assembly.Sf_framecode system_C2A-SynI _Assembly.Entry_ID 4166 _Assembly.ID 1 _Assembly.Name 'C2A domain of synaptotagmin I' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4166 1 stop_ 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 C2A-SynI 1 $C2A-SynI . . . native . . . . . 4166 1 2 entity_CA 2 $entity_CA . . . native . . . . . 4166 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1RSY . 'Synaptotagmin I (First C2 Domain) (Calb)' . . . . 4166 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'C2A domain' abbreviation 4166 1 'C2A domain of synaptotagmin I' system 4166 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C2A-SynI _Entity.Sf_category entity _Entity.Sf_framecode C2A-SynI _Entity.Entry_ID 4166 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'C2A domain of synaptotagmin I' _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 ; EKLGKLQYSLDYDFQNNQLL VGIIQAAELPALDMGGTSDP YVKVFLLPEKKKKFETKVHR KTLNPVFNEQFTFKVPYSEL GGKTLVMAVYDFDRFSKHDI IGEFKVPMNTVDFGHVTEEW RDLQSAEK ; _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 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-11-24 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 15785 . C2A . . . . . 100.00 128 99.22 100.00 3.86e-87 . . . . 4166 1 2 no BMRB 15952 . "C2A domain" . . . . . 100.00 128 99.22 100.00 3.86e-87 . . . . 4166 1 3 no BMRB 17102 . C2A . . . . . 98.44 143 98.41 100.00 6.53e-85 . . . . 4166 1 4 no BMRB 4039 . "synaptotagmin I C2A" . . . . . 100.00 128 99.22 100.00 3.86e-87 . . . . 4166 1 5 no BMRB 4041 . "synaptotagmin I C2A" . . . . . 100.00 128 99.22 100.00 3.86e-87 . . . . 4166 1 6 no BMRB 4167 . "C2A domain of synaptotagmin I" . . . . . 100.00 128 100.00 100.00 1.02e-87 . . . . 4166 1 7 no PDB 1BYN . "Solution Structure Of The Calcium-Bound First C2-Domain Of Synaptotagmin I" . . . . . 100.00 128 99.22 100.00 3.86e-87 . . . . 4166 1 8 no PDB 1RSY . "Structure Of The First C2-domain Of Synaptotagmin I: A Novel Ca2+(slash)phospholipid Binding Fold" . . . . . 99.22 152 99.21 100.00 4.18e-86 . . . . 4166 1 9 no PDB 2K45 . "C2a Domain Of Synaptototagmin I Solution Structure In The Fgf-1-C2a Binary Complex: Key Component In The Fibroblast Growthfacto" . . . . . 100.00 128 99.22 100.00 3.86e-87 . . . . 4166 1 10 no PDB 2K4A . "Fgf-1-C2a Binary Complex Structure: A Key Component In The Fibroblast Growthfactor Non-Classical Pathway" . . . . . 100.00 128 99.22 100.00 3.86e-87 . . . . 4166 1 11 no PDB 2K8M . "S100a13-C2a Binary Complex Structure" . . . . . 100.00 128 99.22 100.00 3.86e-87 . . . . 4166 1 12 no PDB 2KI6 . "The Fgf1-S100a13-C2a Hetero-Hexameric Complex Structure: A C In The Non-Classical Pathway For Fgf1 Secretion" . . . . . 100.00 128 99.22 100.00 3.86e-87 . . . . 4166 1 13 no PDB 3F00 . "Crystal Structure Of Synaptotagmin I C2a Domain With Cu(Ii)" . . . . . 98.44 143 99.21 100.00 2.12e-85 . . . . 4166 1 14 no PDB 3F01 . "Crystal Structure Of Synaptotagmin I C2a Domain With Cu(Ii)" . . . . . 98.44 143 99.21 100.00 1.78e-85 . . . . 4166 1 15 no PDB 3F04 . "Crystal Structure Of Synaptotagmin I C2a Domain" . . . . . 98.44 143 99.21 100.00 1.78e-85 . . . . 4166 1 16 no PDB 3F05 . "Crystal Structure Of Synaptotagmin I C2a Domain With Mn(Ii)" . . . . . 98.44 143 99.21 100.00 1.78e-85 . . . . 4166 1 17 no GB AAK15077 . "synaptotagmin I variant b [Bos taurus]" . . . . . 100.00 279 99.22 100.00 3.37e-86 . . . . 4166 1 18 no GB ELW70522 . "Synaptotagmin-1 [Tupaia chinensis]" . . . . . 100.00 395 99.22 100.00 1.08e-84 . . . . 4166 1 19 no GB EPY85163 . "synaptotagmin-1 [Camelus ferus]" . . . . . 100.00 277 99.22 100.00 3.94e-86 . . . . 4166 1 20 no GB KFO26677 . "Synaptotagmin-1 [Fukomys damarensis]" . . . . . 100.00 338 99.22 100.00 1.50e-85 . . . . 4166 1 21 no REF XP_005976391 . "PREDICTED: synaptotagmin-1-like [Pantholops hodgsonii]" . . . . . 100.00 279 99.22 100.00 2.69e-86 . . . . 4166 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'C2A domain' abbreviation 4166 1 'C2A domain of synaptotagmin I' common 4166 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 1 140 GLU . 4166 1 2 141 LYS . 4166 1 3 142 LEU . 4166 1 4 143 GLY . 4166 1 5 144 LYS . 4166 1 6 145 LEU . 4166 1 7 146 GLN . 4166 1 8 147 TYR . 4166 1 9 148 SER . 4166 1 10 149 LEU . 4166 1 11 150 ASP . 4166 1 12 151 TYR . 4166 1 13 152 ASP . 4166 1 14 153 PHE . 4166 1 15 154 GLN . 4166 1 16 155 ASN . 4166 1 17 156 ASN . 4166 1 18 157 GLN . 4166 1 19 158 LEU . 4166 1 20 159 LEU . 4166 1 21 160 VAL . 4166 1 22 161 GLY . 4166 1 23 162 ILE . 4166 1 24 163 ILE . 4166 1 25 164 GLN . 4166 1 26 165 ALA . 4166 1 27 166 ALA . 4166 1 28 167 GLU . 4166 1 29 168 LEU . 4166 1 30 169 PRO . 4166 1 31 170 ALA . 4166 1 32 171 LEU . 4166 1 33 172 ASP . 4166 1 34 173 MET . 4166 1 35 174 GLY . 4166 1 36 175 GLY . 4166 1 37 176 THR . 4166 1 38 177 SER . 4166 1 39 178 ASP . 4166 1 40 179 PRO . 4166 1 41 180 TYR . 4166 1 42 181 VAL . 4166 1 43 182 LYS . 4166 1 44 183 VAL . 4166 1 45 184 PHE . 4166 1 46 185 LEU . 4166 1 47 186 LEU . 4166 1 48 187 PRO . 4166 1 49 188 GLU . 4166 1 50 189 LYS . 4166 1 51 190 LYS . 4166 1 52 191 LYS . 4166 1 53 192 LYS . 4166 1 54 193 PHE . 4166 1 55 194 GLU . 4166 1 56 195 THR . 4166 1 57 196 LYS . 4166 1 58 197 VAL . 4166 1 59 198 HIS . 4166 1 60 199 ARG . 4166 1 61 200 LYS . 4166 1 62 201 THR . 4166 1 63 202 LEU . 4166 1 64 203 ASN . 4166 1 65 204 PRO . 4166 1 66 205 VAL . 4166 1 67 206 PHE . 4166 1 68 207 ASN . 4166 1 69 208 GLU . 4166 1 70 209 GLN . 4166 1 71 210 PHE . 4166 1 72 211 THR . 4166 1 73 212 PHE . 4166 1 74 213 LYS . 4166 1 75 214 VAL . 4166 1 76 215 PRO . 4166 1 77 216 TYR . 4166 1 78 217 SER . 4166 1 79 218 GLU . 4166 1 80 219 LEU . 4166 1 81 220 GLY . 4166 1 82 221 GLY . 4166 1 83 222 LYS . 4166 1 84 223 THR . 4166 1 85 224 LEU . 4166 1 86 225 VAL . 4166 1 87 226 MET . 4166 1 88 227 ALA . 4166 1 89 228 VAL . 4166 1 90 229 TYR . 4166 1 91 230 ASP . 4166 1 92 231 PHE . 4166 1 93 232 ASP . 4166 1 94 233 ARG . 4166 1 95 234 PHE . 4166 1 96 235 SER . 4166 1 97 236 LYS . 4166 1 98 237 HIS . 4166 1 99 238 ASP . 4166 1 100 239 ILE . 4166 1 101 240 ILE . 4166 1 102 241 GLY . 4166 1 103 242 GLU . 4166 1 104 243 PHE . 4166 1 105 244 LYS . 4166 1 106 245 VAL . 4166 1 107 246 PRO . 4166 1 108 247 MET . 4166 1 109 248 ASN . 4166 1 110 249 THR . 4166 1 111 250 VAL . 4166 1 112 251 ASP . 4166 1 113 252 PHE . 4166 1 114 253 GLY . 4166 1 115 254 HIS . 4166 1 116 255 VAL . 4166 1 117 256 THR . 4166 1 118 257 GLU . 4166 1 119 258 GLU . 4166 1 120 259 TRP . 4166 1 121 260 ARG . 4166 1 122 261 ASP . 4166 1 123 262 LEU . 4166 1 124 263 GLN . 4166 1 125 264 SER . 4166 1 126 265 ALA . 4166 1 127 266 GLU . 4166 1 128 267 LYS . 4166 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 . GLU 1 1 4166 1 . LYS 2 2 4166 1 . LEU 3 3 4166 1 . GLY 4 4 4166 1 . LYS 5 5 4166 1 . LEU 6 6 4166 1 . GLN 7 7 4166 1 . TYR 8 8 4166 1 . SER 9 9 4166 1 . LEU 10 10 4166 1 . ASP 11 11 4166 1 . TYR 12 12 4166 1 . ASP 13 13 4166 1 . PHE 14 14 4166 1 . GLN 15 15 4166 1 . ASN 16 16 4166 1 . ASN 17 17 4166 1 . GLN 18 18 4166 1 . LEU 19 19 4166 1 . LEU 20 20 4166 1 . VAL 21 21 4166 1 . GLY 22 22 4166 1 . ILE 23 23 4166 1 . ILE 24 24 4166 1 . GLN 25 25 4166 1 . ALA 26 26 4166 1 . ALA 27 27 4166 1 . GLU 28 28 4166 1 . LEU 29 29 4166 1 . PRO 30 30 4166 1 . ALA 31 31 4166 1 . LEU 32 32 4166 1 . ASP 33 33 4166 1 . MET 34 34 4166 1 . GLY 35 35 4166 1 . GLY 36 36 4166 1 . THR 37 37 4166 1 . SER 38 38 4166 1 . ASP 39 39 4166 1 . PRO 40 40 4166 1 . TYR 41 41 4166 1 . VAL 42 42 4166 1 . LYS 43 43 4166 1 . VAL 44 44 4166 1 . PHE 45 45 4166 1 . LEU 46 46 4166 1 . LEU 47 47 4166 1 . PRO 48 48 4166 1 . GLU 49 49 4166 1 . LYS 50 50 4166 1 . LYS 51 51 4166 1 . LYS 52 52 4166 1 . LYS 53 53 4166 1 . PHE 54 54 4166 1 . GLU 55 55 4166 1 . THR 56 56 4166 1 . LYS 57 57 4166 1 . VAL 58 58 4166 1 . HIS 59 59 4166 1 . ARG 60 60 4166 1 . LYS 61 61 4166 1 . THR 62 62 4166 1 . LEU 63 63 4166 1 . ASN 64 64 4166 1 . PRO 65 65 4166 1 . VAL 66 66 4166 1 . PHE 67 67 4166 1 . ASN 68 68 4166 1 . GLU 69 69 4166 1 . GLN 70 70 4166 1 . PHE 71 71 4166 1 . THR 72 72 4166 1 . PHE 73 73 4166 1 . LYS 74 74 4166 1 . VAL 75 75 4166 1 . PRO 76 76 4166 1 . TYR 77 77 4166 1 . SER 78 78 4166 1 . GLU 79 79 4166 1 . LEU 80 80 4166 1 . GLY 81 81 4166 1 . GLY 82 82 4166 1 . LYS 83 83 4166 1 . THR 84 84 4166 1 . LEU 85 85 4166 1 . VAL 86 86 4166 1 . MET 87 87 4166 1 . ALA 88 88 4166 1 . VAL 89 89 4166 1 . TYR 90 90 4166 1 . ASP 91 91 4166 1 . PHE 92 92 4166 1 . ASP 93 93 4166 1 . ARG 94 94 4166 1 . PHE 95 95 4166 1 . SER 96 96 4166 1 . LYS 97 97 4166 1 . HIS 98 98 4166 1 . ASP 99 99 4166 1 . ILE 100 100 4166 1 . ILE 101 101 4166 1 . GLY 102 102 4166 1 . GLU 103 103 4166 1 . PHE 104 104 4166 1 . LYS 105 105 4166 1 . VAL 106 106 4166 1 . PRO 107 107 4166 1 . MET 108 108 4166 1 . ASN 109 109 4166 1 . THR 110 110 4166 1 . VAL 111 111 4166 1 . ASP 112 112 4166 1 . PHE 113 113 4166 1 . GLY 114 114 4166 1 . HIS 115 115 4166 1 . VAL 116 116 4166 1 . THR 117 117 4166 1 . GLU 118 118 4166 1 . GLU 119 119 4166 1 . TRP 120 120 4166 1 . ARG 121 121 4166 1 . ASP 122 122 4166 1 . LEU 123 123 4166 1 . GLN 124 124 4166 1 . SER 125 125 4166 1 . ALA 126 126 4166 1 . GLU 127 127 4166 1 . LYS 128 128 4166 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 4166 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 4166 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 4166 2 CA 'Three letter code' 4166 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 $CA 4166 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CA CA 4166 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 4166 _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 $C2A-SynI . 10116 organism . 'Rattus norvegicus' 'black rat' . . Eukaryota Metazoa Rattus norvegicus . . . brain . . . neuron . . . . . . . . . . . . . 4166 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 4166 _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 $C2A-SynI . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . plasmid . . . . . . . . . 4166 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 4166 _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 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _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 4166 CA [Ca++] SMILES CACTVS 3.341 4166 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 4166 CA [Ca+2] SMILES ACDLabs 10.04 4166 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 4166 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4166 CA InChI=1S/Ca/q+2 InChI InChI 1.03 4166 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 4166 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4166 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 . 4166 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4166 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'C2A domain of synaptotagmin I' '[U-99% 13C; U-99% 15N]' . . 1 $C2A-SynI . . 1.0 . . mM . . . . 4166 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4166 _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 pH 7.5 0.2 n/a 4166 1 temperature 303 1 K 4166 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4166 _Software.ID 1 _Software.Name 'Felix 95' _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4166 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4166 _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 NMR_spectrometer_one Bruker DMX . 500 . . . 4166 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 4166 _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 HNCA . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4166 1 2 HNCOCA . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4166 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4166 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_one _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4166 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCOCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_one _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4166 _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 . . . 2 $citation_one . . . . 4166 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 2 $citation_one . . . . 4166 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 2 $citation_one . . . . 4166 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_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4166 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_one . 4166 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 1 1 GLU CA C 13 56.556 0.1 . 1 . . . . . . . . 4166 1 2 . 1 1 2 2 LYS H H 1 8.442 0.02 . 1 . . . . . . . . 4166 1 3 . 1 1 2 2 LYS CA C 13 56.154 0.1 . 1 . . . . . . . . 4166 1 4 . 1 1 2 2 LYS N N 15 123.814 0.1 . 1 . . . . . . . . 4166 1 5 . 1 1 3 3 LEU H H 1 8.326 0.02 . 1 . . . . . . . . 4166 1 6 . 1 1 3 3 LEU CA C 13 54.193 0.1 . 1 . . . . . . . . 4166 1 7 . 1 1 3 3 LEU N N 15 125.983 0.1 . 1 . . . . . . . . 4166 1 8 . 1 1 4 4 GLY H H 1 7.457 0.02 . 1 . . . . . . . . 4166 1 9 . 1 1 4 4 GLY CA C 13 44.805 0.1 . 1 . . . . . . . . 4166 1 10 . 1 1 4 4 GLY N N 15 103.283 0.1 . 1 . . . . . . . . 4166 1 11 . 1 1 5 5 LYS H H 1 8.710 0.02 . 1 . . . . . . . . 4166 1 12 . 1 1 5 5 LYS CA C 13 55.161 0.1 . 1 . . . . . . . . 4166 1 13 . 1 1 5 5 LYS N N 15 116.074 0.1 . 1 . . . . . . . . 4166 1 14 . 1 1 6 6 LEU H H 1 9.102 0.02 . 1 . . . . . . . . 4166 1 15 . 1 1 6 6 LEU CA C 13 54.113 0.1 . 1 . . . . . . . . 4166 1 16 . 1 1 6 6 LEU N N 15 123.595 0.1 . 1 . . . . . . . . 4166 1 17 . 1 1 7 7 GLN H H 1 8.999 0.02 . 1 . . . . . . . . 4166 1 18 . 1 1 7 7 GLN CA C 13 52.940 0.1 . 1 . . . . . . . . 4166 1 19 . 1 1 7 7 GLN N N 15 128.936 0.1 . 1 . . . . . . . . 4166 1 20 . 1 1 8 8 TYR H H 1 8.510 0.02 . 1 . . . . . . . . 4166 1 21 . 1 1 8 8 TYR CA C 13 55.057 0.1 . 1 . . . . . . . . 4166 1 22 . 1 1 8 8 TYR N N 15 126.859 0.1 . 1 . . . . . . . . 4166 1 23 . 1 1 9 9 SER H H 1 9.523 0.02 . 1 . . . . . . . . 4166 1 24 . 1 1 9 9 SER CA C 13 55.786 0.1 . 1 . . . . . . . . 4166 1 25 . 1 1 9 9 SER N N 15 114.439 0.1 . 1 . . . . . . . . 4166 1 26 . 1 1 10 10 LEU H H 1 8.696 0.02 . 1 . . . . . . . . 4166 1 27 . 1 1 10 10 LEU CA C 13 53.836 0.1 . 1 . . . . . . . . 4166 1 28 . 1 1 10 10 LEU N N 15 122.061 0.1 . 1 . . . . . . . . 4166 1 29 . 1 1 11 11 ASP H H 1 8.755 0.02 . 1 . . . . . . . . 4166 1 30 . 1 1 11 11 ASP CA C 13 52.965 0.1 . 1 . . . . . . . . 4166 1 31 . 1 1 11 11 ASP N N 15 121.181 0.1 . 1 . . . . . . . . 4166 1 32 . 1 1 12 12 TYR H H 1 8.898 0.02 . 1 . . . . . . . . 4166 1 33 . 1 1 12 12 TYR CA C 13 58.241 0.1 . 1 . . . . . . . . 4166 1 34 . 1 1 12 12 TYR N N 15 125.144 0.1 . 1 . . . . . . . . 4166 1 35 . 1 1 13 13 ASP H H 1 8.080 0.02 . 1 . . . . . . . . 4166 1 36 . 1 1 13 13 ASP CA C 13 51.525 0.1 . 1 . . . . . . . . 4166 1 37 . 1 1 13 13 ASP N N 15 127.675 0.1 . 1 . . . . . . . . 4166 1 38 . 1 1 14 14 PHE H H 1 8.565 0.02 . 1 . . . . . . . . 4166 1 39 . 1 1 14 14 PHE CA C 13 61.132 0.1 . 1 . . . . . . . . 4166 1 40 . 1 1 14 14 PHE N N 15 124.719 0.1 . 1 . . . . . . . . 4166 1 41 . 1 1 15 15 GLN H H 1 8.363 0.02 . 1 . . . . . . . . 4166 1 42 . 1 1 15 15 GLN CA C 13 58.325 0.1 . 1 . . . . . . . . 4166 1 43 . 1 1 15 15 GLN N N 15 119.693 0.1 . 1 . . . . . . . . 4166 1 44 . 1 1 16 16 ASN H H 1 7.412 0.02 . 1 . . . . . . . . 4166 1 45 . 1 1 16 16 ASN CA C 13 52.478 0.1 . 1 . . . . . . . . 4166 1 46 . 1 1 16 16 ASN N N 15 114.578 0.1 . 1 . . . . . . . . 4166 1 47 . 1 1 17 17 ASN H H 1 7.745 0.02 . 1 . . . . . . . . 4166 1 48 . 1 1 17 17 ASN CA C 13 54.928 0.1 . 1 . . . . . . . . 4166 1 49 . 1 1 17 17 ASN N N 15 119.362 0.1 . 1 . . . . . . . . 4166 1 50 . 1 1 18 18 GLN H H 1 6.822 0.02 . 1 . . . . . . . . 4166 1 51 . 1 1 18 18 GLN CA C 13 53.316 0.1 . 1 . . . . . . . . 4166 1 52 . 1 1 18 18 GLN N N 15 111.737 0.1 . 1 . . . . . . . . 4166 1 53 . 1 1 19 19 LEU H H 1 9.121 0.02 . 1 . . . . . . . . 4166 1 54 . 1 1 19 19 LEU CA C 13 54.308 0.1 . 1 . . . . . . . . 4166 1 55 . 1 1 19 19 LEU N N 15 125.819 0.1 . 1 . . . . . . . . 4166 1 56 . 1 1 20 20 LEU H H 1 9.086 0.02 . 1 . . . . . . . . 4166 1 57 . 1 1 20 20 LEU CA C 13 54.044 0.1 . 1 . . . . . . . . 4166 1 58 . 1 1 20 20 LEU N N 15 129.687 0.1 . 1 . . . . . . . . 4166 1 59 . 1 1 21 21 VAL H H 1 9.138 0.02 . 1 . . . . . . . . 4166 1 60 . 1 1 21 21 VAL CA C 13 60.936 0.1 . 1 . . . . . . . . 4166 1 61 . 1 1 21 21 VAL N N 15 126.869 0.1 . 1 . . . . . . . . 4166 1 62 . 1 1 22 22 GLY H H 1 9.543 0.02 . 1 . . . . . . . . 4166 1 63 . 1 1 22 22 GLY CA C 13 44.312 0.1 . 1 . . . . . . . . 4166 1 64 . 1 1 22 22 GLY N N 15 118.402 0.1 . 1 . . . . . . . . 4166 1 65 . 1 1 23 23 ILE H H 1 8.858 0.02 . 1 . . . . . . . . 4166 1 66 . 1 1 23 23 ILE CA C 13 58.711 0.1 . 1 . . . . . . . . 4166 1 67 . 1 1 23 23 ILE N N 15 126.540 0.1 . 1 . . . . . . . . 4166 1 68 . 1 1 24 24 ILE H H 1 8.433 0.02 . 1 . . . . . . . . 4166 1 69 . 1 1 24 24 ILE CA C 13 65.533 0.1 . 1 . . . . . . . . 4166 1 70 . 1 1 24 24 ILE N N 15 127.703 0.1 . 1 . . . . . . . . 4166 1 71 . 1 1 25 25 GLN H H 1 7.770 0.02 . 1 . . . . . . . . 4166 1 72 . 1 1 25 25 GLN CA C 13 54.709 0.1 . 1 . . . . . . . . 4166 1 73 . 1 1 25 25 GLN N N 15 111.519 0.1 . 1 . . . . . . . . 4166 1 74 . 1 1 26 26 ALA H H 1 9.228 0.02 . 1 . . . . . . . . 4166 1 75 . 1 1 26 26 ALA CA C 13 50.570 0.1 . 1 . . . . . . . . 4166 1 76 . 1 1 26 26 ALA N N 15 122.075 0.1 . 1 . . . . . . . . 4166 1 77 . 1 1 27 27 ALA H H 1 9.122 0.02 . 1 . . . . . . . . 4166 1 78 . 1 1 27 27 ALA CA C 13 51.007 0.1 . 1 . . . . . . . . 4166 1 79 . 1 1 27 27 ALA N N 15 121.209 0.1 . 1 . . . . . . . . 4166 1 80 . 1 1 28 28 GLU H H 1 8.486 0.02 . 1 . . . . . . . . 4166 1 81 . 1 1 28 28 GLU CA C 13 56.403 0.1 . 1 . . . . . . . . 4166 1 82 . 1 1 28 28 GLU N N 15 114.082 0.1 . 1 . . . . . . . . 4166 1 83 . 1 1 29 29 LEU H H 1 7.996 0.02 . 1 . . . . . . . . 4166 1 84 . 1 1 29 29 LEU CA C 13 53.500 0.1 . 1 . . . . . . . . 4166 1 85 . 1 1 29 29 LEU N N 15 116.541 0.1 . 1 . . . . . . . . 4166 1 86 . 1 1 30 30 PRO CA C 13 61.560 0.1 . 1 . . . . . . . . 4166 1 87 . 1 1 31 31 ALA H H 1 8.262 0.02 . 1 . . . . . . . . 4166 1 88 . 1 1 31 31 ALA CA C 13 51.024 0.1 . 1 . . . . . . . . 4166 1 89 . 1 1 31 31 ALA N N 15 122.628 0.1 . 1 . . . . . . . . 4166 1 90 . 1 1 32 32 LEU H H 1 8.183 0.02 . 1 . . . . . . . . 4166 1 91 . 1 1 32 32 LEU CA C 13 53.807 0.1 . 1 . . . . . . . . 4166 1 92 . 1 1 32 32 LEU N N 15 127.481 0.1 . 1 . . . . . . . . 4166 1 93 . 1 1 33 33 ASP H H 1 8.234 0.02 . 1 . . . . . . . . 4166 1 94 . 1 1 33 33 ASP CA C 13 52.747 0.1 . 1 . . . . . . . . 4166 1 95 . 1 1 33 33 ASP N N 15 123.007 0.1 . 1 . . . . . . . . 4166 1 96 . 1 1 35 35 GLY CA C 13 45.298 0.1 . 1 . . . . . . . . 4166 1 97 . 1 1 36 36 GLY H H 1 8.061 0.02 . 1 . . . . . . . . 4166 1 98 . 1 1 36 36 GLY CA C 13 46.426 0.1 . 1 . . . . . . . . 4166 1 99 . 1 1 36 36 GLY N N 15 106.805 0.1 . 1 . . . . . . . . 4166 1 100 . 1 1 37 37 THR H H 1 6.902 0.02 . 1 . . . . . . . . 4166 1 101 . 1 1 37 37 THR CA C 13 60.172 0.1 . 1 . . . . . . . . 4166 1 102 . 1 1 37 37 THR N N 15 109.423 0.1 . 1 . . . . . . . . 4166 1 103 . 1 1 38 38 SER H H 1 6.859 0.02 . 1 . . . . . . . . 4166 1 104 . 1 1 38 38 SER CA C 13 57.859 0.1 . 1 . . . . . . . . 4166 1 105 . 1 1 38 38 SER N N 15 114.468 0.1 . 1 . . . . . . . . 4166 1 106 . 1 1 39 39 ASP H H 1 9.148 0.02 . 1 . . . . . . . . 4166 1 107 . 1 1 39 39 ASP CA C 13 51.623 0.1 . 1 . . . . . . . . 4166 1 108 . 1 1 39 39 ASP N N 15 122.083 0.1 . 1 . . . . . . . . 4166 1 109 . 1 1 40 40 PRO CA C 13 62.983 0.1 . 1 . . . . . . . . 4166 1 110 . 1 1 41 41 TYR H H 1 8.809 0.02 . 1 . . . . . . . . 4166 1 111 . 1 1 41 41 TYR CA C 13 56.630 0.1 . 1 . . . . . . . . 4166 1 112 . 1 1 41 41 TYR N N 15 115.202 0.1 . 1 . . . . . . . . 4166 1 113 . 1 1 42 42 VAL H H 1 8.448 0.02 . 1 . . . . . . . . 4166 1 114 . 1 1 42 42 VAL CA C 13 60.451 0.1 . 1 . . . . . . . . 4166 1 115 . 1 1 42 42 VAL N N 15 120.833 0.1 . 1 . . . . . . . . 4166 1 116 . 1 1 43 43 LYS H H 1 9.671 0.02 . 1 . . . . . . . . 4166 1 117 . 1 1 43 43 LYS CA C 13 55.107 0.1 . 1 . . . . . . . . 4166 1 118 . 1 1 43 43 LYS N N 15 127.946 0.1 . 1 . . . . . . . . 4166 1 119 . 1 1 44 44 VAL H H 1 9.005 0.02 . 1 . . . . . . . . 4166 1 120 . 1 1 44 44 VAL CA C 13 59.986 0.1 . 1 . . . . . . . . 4166 1 121 . 1 1 44 44 VAL N N 15 123.358 0.1 . 1 . . . . . . . . 4166 1 122 . 1 1 45 45 PHE H H 1 8.326 0.02 . 1 . . . . . . . . 4166 1 123 . 1 1 45 45 PHE CA C 13 56.172 0.1 . 1 . . . . . . . . 4166 1 124 . 1 1 45 45 PHE N N 15 121.373 0.1 . 1 . . . . . . . . 4166 1 125 . 1 1 46 46 LEU H H 1 9.264 0.02 . 1 . . . . . . . . 4166 1 126 . 1 1 46 46 LEU CA C 13 52.831 0.1 . 1 . . . . . . . . 4166 1 127 . 1 1 46 46 LEU N N 15 122.121 0.1 . 1 . . . . . . . . 4166 1 128 . 1 1 47 47 LEU H H 1 9.042 0.02 . 1 . . . . . . . . 4166 1 129 . 1 1 47 47 LEU CA C 13 53.217 0.1 . 1 . . . . . . . . 4166 1 130 . 1 1 47 47 LEU N N 15 124.669 0.1 . 1 . . . . . . . . 4166 1 131 . 1 1 49 49 GLU CA C 13 55.390 0.1 . 1 . . . . . . . . 4166 1 132 . 1 1 50 50 LYS H H 1 8.418 0.02 . 1 . . . . . . . . 4166 1 133 . 1 1 50 50 LYS CA C 13 57.232 0.1 . 1 . . . . . . . . 4166 1 134 . 1 1 50 50 LYS N N 15 120.815 0.1 . 1 . . . . . . . . 4166 1 135 . 1 1 51 51 LYS H H 1 8.173 0.02 . 1 . . . . . . . . 4166 1 136 . 1 1 51 51 LYS CA C 13 57.990 0.1 . 1 . . . . . . . . 4166 1 137 . 1 1 51 51 LYS N N 15 119.191 0.1 . 1 . . . . . . . . 4166 1 138 . 1 1 52 52 LYS H H 1 7.533 0.02 . 1 . . . . . . . . 4166 1 139 . 1 1 52 52 LYS CA C 13 55.053 0.1 . 1 . . . . . . . . 4166 1 140 . 1 1 52 52 LYS N N 15 121.124 0.1 . 1 . . . . . . . . 4166 1 141 . 1 1 53 53 LYS H H 1 7.868 0.02 . 1 . . . . . . . . 4166 1 142 . 1 1 53 53 LYS CA C 13 54.142 0.1 . 1 . . . . . . . . 4166 1 143 . 1 1 53 53 LYS N N 15 124.196 0.1 . 1 . . . . . . . . 4166 1 144 . 1 1 54 54 PHE H H 1 8.624 0.02 . 1 . . . . . . . . 4166 1 145 . 1 1 54 54 PHE CA C 13 56.423 0.1 . 1 . . . . . . . . 4166 1 146 . 1 1 54 54 PHE N N 15 121.619 0.1 . 1 . . . . . . . . 4166 1 147 . 1 1 55 55 GLU H H 1 8.319 0.02 . 1 . . . . . . . . 4166 1 148 . 1 1 55 55 GLU CA C 13 54.088 0.1 . 1 . . . . . . . . 4166 1 149 . 1 1 55 55 GLU N N 15 118.889 0.1 . 1 . . . . . . . . 4166 1 150 . 1 1 56 56 THR H H 1 8.768 0.02 . 1 . . . . . . . . 4166 1 151 . 1 1 56 56 THR CA C 13 61.563 0.1 . 1 . . . . . . . . 4166 1 152 . 1 1 56 56 THR N N 15 112.813 0.1 . 1 . . . . . . . . 4166 1 153 . 1 1 57 57 LYS H H 1 9.769 0.02 . 1 . . . . . . . . 4166 1 154 . 1 1 57 57 LYS CA C 13 57.223 0.1 . 1 . . . . . . . . 4166 1 155 . 1 1 57 57 LYS N N 15 120.667 0.1 . 1 . . . . . . . . 4166 1 156 . 1 1 58 58 VAL H H 1 8.069 0.02 . 1 . . . . . . . . 4166 1 157 . 1 1 58 58 VAL CA C 13 62.301 0.1 . 1 . . . . . . . . 4166 1 158 . 1 1 58 58 VAL N N 15 123.450 0.1 . 1 . . . . . . . . 4166 1 159 . 1 1 59 59 HIS H H 1 8.679 0.02 . 1 . . . . . . . . 4166 1 160 . 1 1 59 59 HIS CA C 13 55.548 0.1 . 1 . . . . . . . . 4166 1 161 . 1 1 59 59 HIS N N 15 132.487 0.1 . 1 . . . . . . . . 4166 1 162 . 1 1 60 60 ARG H H 1 8.142 0.02 . 1 . . . . . . . . 4166 1 163 . 1 1 60 60 ARG CA C 13 56.160 0.1 . 1 . . . . . . . . 4166 1 164 . 1 1 60 60 ARG N N 15 120.493 0.1 . 1 . . . . . . . . 4166 1 165 . 1 1 61 61 LYS H H 1 9.756 0.02 . 1 . . . . . . . . 4166 1 166 . 1 1 61 61 LYS CA C 13 57.125 0.1 . 1 . . . . . . . . 4166 1 167 . 1 1 61 61 LYS N N 15 122.699 0.1 . 1 . . . . . . . . 4166 1 168 . 1 1 62 62 THR H H 1 8.496 0.02 . 1 . . . . . . . . 4166 1 169 . 1 1 62 62 THR CA C 13 60.128 0.1 . 1 . . . . . . . . 4166 1 170 . 1 1 62 62 THR N N 15 114.307 0.1 . 1 . . . . . . . . 4166 1 171 . 1 1 63 63 LEU H H 1 8.274 0.02 . 1 . . . . . . . . 4166 1 172 . 1 1 63 63 LEU CA C 13 53.033 0.1 . 1 . . . . . . . . 4166 1 173 . 1 1 63 63 LEU N N 15 123.668 0.1 . 1 . . . . . . . . 4166 1 174 . 1 1 64 64 ASN H H 1 8.228 0.02 . 1 . . . . . . . . 4166 1 175 . 1 1 64 64 ASN CA C 13 51.191 0.1 . 1 . . . . . . . . 4166 1 176 . 1 1 64 64 ASN N N 15 115.944 0.1 . 1 . . . . . . . . 4166 1 177 . 1 1 65 65 PRO CA C 13 62.188 0.1 . 1 . . . . . . . . 4166 1 178 . 1 1 66 66 VAL H H 1 8.117 0.02 . 1 . . . . . . . . 4166 1 179 . 1 1 66 66 VAL CA C 13 61.937 0.1 . 1 . . . . . . . . 4166 1 180 . 1 1 66 66 VAL N N 15 122.282 0.1 . 1 . . . . . . . . 4166 1 181 . 1 1 67 67 PHE H H 1 7.869 0.02 . 1 . . . . . . . . 4166 1 182 . 1 1 67 67 PHE CA C 13 59.724 0.1 . 1 . . . . . . . . 4166 1 183 . 1 1 67 67 PHE N N 15 124.413 0.1 . 1 . . . . . . . . 4166 1 184 . 1 1 68 68 ASN H H 1 9.030 0.02 . 1 . . . . . . . . 4166 1 185 . 1 1 68 68 ASN CA C 13 54.372 0.1 . 1 . . . . . . . . 4166 1 186 . 1 1 68 68 ASN N N 15 118.023 0.1 . 1 . . . . . . . . 4166 1 187 . 1 1 69 69 GLU H H 1 8.045 0.02 . 1 . . . . . . . . 4166 1 188 . 1 1 69 69 GLU CA C 13 56.231 0.1 . 1 . . . . . . . . 4166 1 189 . 1 1 69 69 GLU N N 15 117.203 0.1 . 1 . . . . . . . . 4166 1 190 . 1 1 70 70 GLN H H 1 8.190 0.02 . 1 . . . . . . . . 4166 1 191 . 1 1 70 70 GLN CA C 13 54.255 0.1 . 1 . . . . . . . . 4166 1 192 . 1 1 70 70 GLN N N 15 122.577 0.1 . 1 . . . . . . . . 4166 1 193 . 1 1 71 71 PHE H H 1 9.085 0.02 . 1 . . . . . . . . 4166 1 194 . 1 1 71 71 PHE CA C 13 55.635 0.1 . 1 . . . . . . . . 4166 1 195 . 1 1 71 71 PHE N N 15 125.310 0.1 . 1 . . . . . . . . 4166 1 196 . 1 1 72 72 THR H H 1 7.785 0.02 . 1 . . . . . . . . 4166 1 197 . 1 1 72 72 THR CA C 13 59.919 0.1 . 1 . . . . . . . . 4166 1 198 . 1 1 72 72 THR N N 15 115.132 0.1 . 1 . . . . . . . . 4166 1 199 . 1 1 73 73 PHE H H 1 9.041 0.02 . 1 . . . . . . . . 4166 1 200 . 1 1 73 73 PHE CA C 13 56.541 0.1 . 1 . . . . . . . . 4166 1 201 . 1 1 73 73 PHE N N 15 121.965 0.1 . 1 . . . . . . . . 4166 1 202 . 1 1 74 74 LYS CA C 13 56.593 0.1 . 1 . . . . . . . . 4166 1 203 . 1 1 75 75 VAL H H 1 7.619 0.02 . 1 . . . . . . . . 4166 1 204 . 1 1 75 75 VAL CA C 13 58.169 0.1 . 1 . . . . . . . . 4166 1 205 . 1 1 75 75 VAL N N 15 127.742 0.1 . 1 . . . . . . . . 4166 1 206 . 1 1 76 76 PRO CA C 13 62.892 0.1 . 1 . . . . . . . . 4166 1 207 . 1 1 77 77 TYR H H 1 8.650 0.02 . 1 . . . . . . . . 4166 1 208 . 1 1 77 77 TYR CA C 13 62.186 0.1 . 1 . . . . . . . . 4166 1 209 . 1 1 77 77 TYR N N 15 129.653 0.1 . 1 . . . . . . . . 4166 1 210 . 1 1 78 78 SER H H 1 8.539 0.02 . 1 . . . . . . . . 4166 1 211 . 1 1 78 78 SER CA C 13 60.444 0.1 . 1 . . . . . . . . 4166 1 212 . 1 1 78 78 SER N N 15 111.770 0.1 . 1 . . . . . . . . 4166 1 213 . 1 1 79 79 GLU H H 1 7.472 0.02 . 1 . . . . . . . . 4166 1 214 . 1 1 79 79 GLU CA C 13 55.674 0.1 . 1 . . . . . . . . 4166 1 215 . 1 1 79 79 GLU N N 15 120.185 0.1 . 1 . . . . . . . . 4166 1 216 . 1 1 80 80 LEU H H 1 7.375 0.02 . 1 . . . . . . . . 4166 1 217 . 1 1 80 80 LEU CA C 13 57.752 0.1 . 1 . . . . . . . . 4166 1 218 . 1 1 80 80 LEU N N 15 122.762 0.1 . 1 . . . . . . . . 4166 1 219 . 1 1 81 81 GLY H H 1 7.920 0.02 . 1 . . . . . . . . 4166 1 220 . 1 1 81 81 GLY CA C 13 47.038 0.1 . 1 . . . . . . . . 4166 1 221 . 1 1 81 81 GLY N N 15 103.992 0.1 . 1 . . . . . . . . 4166 1 222 . 1 1 82 82 GLY H H 1 7.457 0.02 . 1 . . . . . . . . 4166 1 223 . 1 1 82 82 GLY CA C 13 44.756 0.1 . 1 . . . . . . . . 4166 1 224 . 1 1 82 82 GLY N N 15 107.080 0.1 . 1 . . . . . . . . 4166 1 225 . 1 1 83 83 LYS H H 1 7.949 0.02 . 1 . . . . . . . . 4166 1 226 . 1 1 83 83 LYS CA C 13 54.223 0.1 . 1 . . . . . . . . 4166 1 227 . 1 1 83 83 LYS N N 15 120.099 0.1 . 1 . . . . . . . . 4166 1 228 . 1 1 84 84 THR H H 1 8.322 0.02 . 1 . . . . . . . . 4166 1 229 . 1 1 84 84 THR CA C 13 62.258 0.1 . 1 . . . . . . . . 4166 1 230 . 1 1 84 84 THR N N 15 119.512 0.1 . 1 . . . . . . . . 4166 1 231 . 1 1 85 85 LEU H H 1 8.485 0.02 . 1 . . . . . . . . 4166 1 232 . 1 1 85 85 LEU CA C 13 54.481 0.1 . 1 . . . . . . . . 4166 1 233 . 1 1 85 85 LEU N N 15 131.698 0.1 . 1 . . . . . . . . 4166 1 234 . 1 1 86 86 VAL H H 1 8.844 0.02 . 1 . . . . . . . . 4166 1 235 . 1 1 86 86 VAL CA C 13 61.639 0.1 . 1 . . . . . . . . 4166 1 236 . 1 1 86 86 VAL N N 15 128.967 0.1 . 1 . . . . . . . . 4166 1 237 . 1 1 87 87 MET H H 1 7.628 0.02 . 1 . . . . . . . . 4166 1 238 . 1 1 87 87 MET CA C 13 54.106 0.1 . 1 . . . . . . . . 4166 1 239 . 1 1 87 87 MET N N 15 123.688 0.1 . 1 . . . . . . . . 4166 1 240 . 1 1 88 88 ALA H H 1 8.933 0.02 . 1 . . . . . . . . 4166 1 241 . 1 1 88 88 ALA CA C 13 50.541 0.1 . 1 . . . . . . . . 4166 1 242 . 1 1 88 88 ALA N N 15 126.041 0.1 . 1 . . . . . . . . 4166 1 243 . 1 1 89 89 VAL H H 1 8.960 0.02 . 1 . . . . . . . . 4166 1 244 . 1 1 89 89 VAL CA C 13 61.113 0.1 . 1 . . . . . . . . 4166 1 245 . 1 1 89 89 VAL N N 15 124.024 0.1 . 1 . . . . . . . . 4166 1 246 . 1 1 90 90 TYR H H 1 8.835 0.02 . 1 . . . . . . . . 4166 1 247 . 1 1 90 90 TYR CA C 13 56.813 0.1 . 1 . . . . . . . . 4166 1 248 . 1 1 90 90 TYR N N 15 127.737 0.1 . 1 . . . . . . . . 4166 1 249 . 1 1 91 91 ASP H H 1 9.067 0.02 . 1 . . . . . . . . 4166 1 250 . 1 1 91 91 ASP CA C 13 52.011 0.1 . 1 . . . . . . . . 4166 1 251 . 1 1 91 91 ASP N N 15 118.185 0.1 . 1 . . . . . . . . 4166 1 252 . 1 1 92 92 PHE H H 1 9.306 0.02 . 1 . . . . . . . . 4166 1 253 . 1 1 92 92 PHE CA C 13 60.515 0.1 . 1 . . . . . . . . 4166 1 254 . 1 1 92 92 PHE N N 15 126.884 0.1 . 1 . . . . . . . . 4166 1 255 . 1 1 93 93 ASP H H 1 6.198 0.02 . 1 . . . . . . . . 4166 1 256 . 1 1 93 93 ASP CA C 13 52.957 0.1 . 1 . . . . . . . . 4166 1 257 . 1 1 93 93 ASP N N 15 132.246 0.1 . 1 . . . . . . . . 4166 1 258 . 1 1 95 95 PHE CA C 13 57.568 0.1 . 1 . . . . . . . . 4166 1 259 . 1 1 96 96 SER H H 1 7.537 0.02 . 1 . . . . . . . . 4166 1 260 . 1 1 96 96 SER CA C 13 57.014 0.1 . 1 . . . . . . . . 4166 1 261 . 1 1 96 96 SER N N 15 113.720 0.1 . 1 . . . . . . . . 4166 1 262 . 1 1 97 97 LYS H H 1 8.064 0.02 . 1 . . . . . . . . 4166 1 263 . 1 1 97 97 LYS CA C 13 56.870 0.1 . 1 . . . . . . . . 4166 1 264 . 1 1 97 97 LYS N N 15 121.424 0.1 . 1 . . . . . . . . 4166 1 265 . 1 1 98 98 HIS H H 1 8.597 0.02 . 1 . . . . . . . . 4166 1 266 . 1 1 98 98 HIS CA C 13 54.890 0.1 . 1 . . . . . . . . 4166 1 267 . 1 1 98 98 HIS N N 15 125.667 0.1 . 1 . . . . . . . . 4166 1 268 . 1 1 99 99 ASP H H 1 8.289 0.02 . 1 . . . . . . . . 4166 1 269 . 1 1 99 99 ASP CA C 13 54.346 0.1 . 1 . . . . . . . . 4166 1 270 . 1 1 99 99 ASP N N 15 125.178 0.1 . 1 . . . . . . . . 4166 1 271 . 1 1 100 100 ILE H H 1 8.494 0.02 . 1 . . . . . . . . 4166 1 272 . 1 1 100 100 ILE CA C 13 61.113 0.1 . 1 . . . . . . . . 4166 1 273 . 1 1 100 100 ILE N N 15 124.844 0.1 . 1 . . . . . . . . 4166 1 274 . 1 1 101 101 ILE H H 1 8.835 0.02 . 1 . . . . . . . . 4166 1 275 . 1 1 101 101 ILE CA C 13 63.933 0.1 . 1 . . . . . . . . 4166 1 276 . 1 1 101 101 ILE N N 15 127.737 0.1 . 1 . . . . . . . . 4166 1 277 . 1 1 102 102 GLY H H 1 7.331 0.02 . 1 . . . . . . . . 4166 1 278 . 1 1 102 102 GLY CA C 13 45.635 0.1 . 1 . . . . . . . . 4166 1 279 . 1 1 102 102 GLY N N 15 102.447 0.1 . 1 . . . . . . . . 4166 1 280 . 1 1 103 103 GLU H H 1 9.461 0.02 . 1 . . . . . . . . 4166 1 281 . 1 1 103 103 GLU CA C 13 54.580 0.1 . 1 . . . . . . . . 4166 1 282 . 1 1 103 103 GLU N N 15 118.513 0.1 . 1 . . . . . . . . 4166 1 283 . 1 1 104 104 PHE H H 1 8.612 0.02 . 1 . . . . . . . . 4166 1 284 . 1 1 104 104 PHE CA C 13 58.734 0.1 . 1 . . . . . . . . 4166 1 285 . 1 1 104 104 PHE N N 15 117.557 0.1 . 1 . . . . . . . . 4166 1 286 . 1 1 105 105 LYS H H 1 7.701 0.02 . 1 . . . . . . . . 4166 1 287 . 1 1 105 105 LYS CA C 13 54.161 0.1 . 1 . . . . . . . . 4166 1 288 . 1 1 105 105 LYS N N 15 120.985 0.1 . 1 . . . . . . . . 4166 1 289 . 1 1 106 106 VAL H H 1 9.283 0.02 . 1 . . . . . . . . 4166 1 290 . 1 1 106 106 VAL CA C 13 58.879 0.1 . 1 . . . . . . . . 4166 1 291 . 1 1 106 106 VAL N N 15 122.367 0.1 . 1 . . . . . . . . 4166 1 292 . 1 1 107 107 PRO CA C 13 62.613 0.1 . 1 . . . . . . . . 4166 1 293 . 1 1 108 108 MET H H 1 8.789 0.02 . 1 . . . . . . . . 4166 1 294 . 1 1 108 108 MET CA C 13 57.011 0.1 . 1 . . . . . . . . 4166 1 295 . 1 1 108 108 MET N N 15 127.635 0.1 . 1 . . . . . . . . 4166 1 296 . 1 1 109 109 ASN H H 1 8.403 0.02 . 1 . . . . . . . . 4166 1 297 . 1 1 109 109 ASN CA C 13 54.435 0.1 . 1 . . . . . . . . 4166 1 298 . 1 1 109 109 ASN N N 15 116.771 0.1 . 1 . . . . . . . . 4166 1 299 . 1 1 110 110 THR H H 1 7.602 0.02 . 1 . . . . . . . . 4166 1 300 . 1 1 110 110 THR CA C 13 61.520 0.1 . 1 . . . . . . . . 4166 1 301 . 1 1 110 110 THR N N 15 108.878 0.1 . 1 . . . . . . . . 4166 1 302 . 1 1 111 111 VAL H H 1 7.024 0.02 . 1 . . . . . . . . 4166 1 303 . 1 1 111 111 VAL CA C 13 62.225 0.1 . 1 . . . . . . . . 4166 1 304 . 1 1 111 111 VAL N N 15 124.670 0.1 . 1 . . . . . . . . 4166 1 305 . 1 1 112 112 ASP H H 1 8.383 0.02 . 1 . . . . . . . . 4166 1 306 . 1 1 112 112 ASP CA C 13 52.232 0.1 . 1 . . . . . . . . 4166 1 307 . 1 1 112 112 ASP N N 15 127.548 0.1 . 1 . . . . . . . . 4166 1 308 . 1 1 113 113 PHE H H 1 8.449 0.02 . 1 . . . . . . . . 4166 1 309 . 1 1 113 113 PHE CA C 13 60.271 0.1 . 1 . . . . . . . . 4166 1 310 . 1 1 113 113 PHE N N 15 123.747 0.1 . 1 . . . . . . . . 4166 1 311 . 1 1 114 114 GLY H H 1 9.029 0.02 . 1 . . . . . . . . 4166 1 312 . 1 1 114 114 GLY CA C 13 46.146 0.1 . 1 . . . . . . . . 4166 1 313 . 1 1 114 114 GLY N N 15 110.082 0.1 . 1 . . . . . . . . 4166 1 314 . 1 1 115 115 HIS H H 1 7.588 0.02 . 1 . . . . . . . . 4166 1 315 . 1 1 115 115 HIS CA C 13 54.449 0.1 . 1 . . . . . . . . 4166 1 316 . 1 1 115 115 HIS N N 15 117.501 0.1 . 1 . . . . . . . . 4166 1 317 . 1 1 116 116 VAL H H 1 8.407 0.02 . 1 . . . . . . . . 4166 1 318 . 1 1 116 116 VAL CA C 13 63.235 0.1 . 1 . . . . . . . . 4166 1 319 . 1 1 116 116 VAL N N 15 123.630 0.1 . 1 . . . . . . . . 4166 1 320 . 1 1 117 117 THR H H 1 8.539 0.02 . 1 . . . . . . . . 4166 1 321 . 1 1 117 117 THR CA C 13 61.885 0.1 . 1 . . . . . . . . 4166 1 322 . 1 1 117 117 THR N N 15 125.088 0.1 . 1 . . . . . . . . 4166 1 323 . 1 1 118 118 GLU H H 1 8.400 0.02 . 1 . . . . . . . . 4166 1 324 . 1 1 118 118 GLU CA C 13 55.603 0.1 . 1 . . . . . . . . 4166 1 325 . 1 1 118 118 GLU N N 15 126.877 0.1 . 1 . . . . . . . . 4166 1 326 . 1 1 119 119 GLU H H 1 8.185 0.02 . 1 . . . . . . . . 4166 1 327 . 1 1 119 119 GLU CA C 13 54.780 0.1 . 1 . . . . . . . . 4166 1 328 . 1 1 119 119 GLU N N 15 124.160 0.1 . 1 . . . . . . . . 4166 1 329 . 1 1 120 120 TRP H H 1 8.278 0.02 . 1 . . . . . . . . 4166 1 330 . 1 1 120 120 TRP CA C 13 56.155 0.1 . 1 . . . . . . . . 4166 1 331 . 1 1 120 120 TRP N N 15 119.862 0.1 . 1 . . . . . . . . 4166 1 332 . 1 1 121 121 ARG H H 1 9.130 0.02 . 1 . . . . . . . . 4166 1 333 . 1 1 121 121 ARG CA C 13 53.807 0.1 . 1 . . . . . . . . 4166 1 334 . 1 1 121 121 ARG N N 15 122.360 0.1 . 1 . . . . . . . . 4166 1 335 . 1 1 122 122 ASP H H 1 8.234 0.02 . 1 . . . . . . . . 4166 1 336 . 1 1 122 122 ASP CA C 13 54.349 0.1 . 1 . . . . . . . . 4166 1 337 . 1 1 122 122 ASP N N 15 123.007 0.1 . 1 . . . . . . . . 4166 1 338 . 1 1 123 123 LEU H H 1 8.418 0.02 . 1 . . . . . . . . 4166 1 339 . 1 1 123 123 LEU CA C 13 55.360 0.1 . 1 . . . . . . . . 4166 1 340 . 1 1 123 123 LEU N N 15 122.366 0.1 . 1 . . . . . . . . 4166 1 341 . 1 1 124 124 GLN H H 1 9.070 0.02 . 1 . . . . . . . . 4166 1 342 . 1 1 124 124 GLN CA C 13 53.672 0.1 . 1 . . . . . . . . 4166 1 343 . 1 1 124 124 GLN N N 15 120.073 0.1 . 1 . . . . . . . . 4166 1 344 . 1 1 125 125 SER H H 1 8.524 0.02 . 1 . . . . . . . . 4166 1 345 . 1 1 125 125 SER CA C 13 58.723 0.1 . 1 . . . . . . . . 4166 1 346 . 1 1 125 125 SER N N 15 116.342 0.1 . 1 . . . . . . . . 4166 1 347 . 1 1 126 126 ALA H H 1 8.689 0.02 . 1 . . . . . . . . 4166 1 348 . 1 1 126 126 ALA CA C 13 51.871 0.1 . 1 . . . . . . . . 4166 1 349 . 1 1 126 126 ALA N N 15 128.535 0.1 . 1 . . . . . . . . 4166 1 350 . 1 1 127 127 GLU H H 1 8.320 0.02 . 1 . . . . . . . . 4166 1 351 . 1 1 127 127 GLU CA C 13 56.635 0.1 . 1 . . . . . . . . 4166 1 352 . 1 1 127 127 GLU N N 15 122.215 0.1 . 1 . . . . . . . . 4166 1 353 . 1 1 128 128 LYS H H 1 7.906 0.02 . 1 . . . . . . . . 4166 1 354 . 1 1 128 128 LYS CA C 13 57.692 0.1 . 1 . . . . . . . . 4166 1 355 . 1 1 128 128 LYS N N 15 128.607 0.1 . 1 . . . . . . . . 4166 1 stop_ save_