data_19297 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19297 _Entry.Title ; Chemical shift assignments of the human C-type lectin DC-SIGNR (Dendritic Cell-Specific Intercellular adhesion molecule-3-Grabbing Non-integrin related) carbohydrate recognition domain in the holo (calcium bound) form. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-11 _Entry.Accession_date 2013-06-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; The data presented here are for the human C-type lectin DC-SIGNR in the calcium bound (holo) form. DC-SIGNR has been shown to bind high-mannose structures in the presence of calcium. In particular, DC-SIGNR is known to bind oligosaccharides on viral envelope glycoproteins (such as gp120 on HIV) resulting in increased infection of the host. This is the first assignment of the DC-SIGNR carbohydrate recognition domain (CRD) and serves as a starting point for the study of DC-SIGNR CRD/oligosaccharide binding and dynamics by solution NMR. ; _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 Fay Probert . . . 19297 2 Sara Whittaker . B-M . 19297 3 Daniel Mitchell . A. . 19297 4 Ann Dixon . M. . 19297 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Dixon group, University of Warwick' . 19297 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19297 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 431 19297 '15N chemical shifts' 116 19297 '1H chemical shifts' 501 19297 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-05 2013-06-11 update BMRB 'update entry citation' 19297 1 . . 2013-06-28 2013-06-11 original author 'original release' 19297 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1K9J 'Crystal structure of DC-SIGNR carbohydrate recognition domain in complex with GlcNAc2Man3.' 19297 PDB 1SL6 'Crystal Structure of a fragment of DC-SIGNR (containg the carbohydrate recognition domain and two repeats of the neck) complexed with Lewis-x.' 19297 PDB 1XAR 'Crystal Structure of a fragment of DC-SIGNR (containing the carbohydrate recognition domain and two repeats of the neck).' 19297 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19297 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23788638 _Citation.Full_citation . _Citation.Title 'Solution NMR analyses of the C-type carbohydrate recognition domain of DC-SIGNR protein reveal different binding modes for HIV-derived oligosaccharides and smaller glycan fragments.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 31 _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 22745 _Citation.Page_last 22757 _Citation.Year 2013 _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 Fay Probert . . . 19297 1 2 'Sara B-M' Whittaker . . . 19297 1 3 Max Crispin . . . 19297 1 4 Daniel Mitchell . A. . 19297 1 5 Ann Dixon . M. . 19297 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'C-type lectin' 19297 1 'glycan binding affinities' 19297 1 gp120 19297 1 Man9GlcNAc2 19297 1 'oligosaccharide interactions' 19297 1 'solution NMR dynamics' 19297 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19297 _Assembly.ID 1 _Assembly.Name 'holo DC-SIGNR CRD' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 16200 _Assembly.Enzyme_commission_number . _Assembly.Details 'DC-SIGNR CRD saturated with calcium to ensure all binding sites occupied.' _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 'DC-SIGNR CRD' 1 $DC-SIGNR_carbohydrate_recognition_domain A . yes native no no . 'carbohydrate recognition domain' . 19297 1 2 'Ca ion, 1' 2 $entity_CA B . no na no no . ligand . 19297 1 3 'Ca ion, 2' 2 $entity_CA C . no na no no . ligand . 19297 1 4 'Ca ion, 3' 2 $entity_CA D . no na no no . ligand . 19297 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 disulfide single . 1 'DC-SIGNR CRD' 1 CYS 36 36 SG . 1 'DC-SIGNR CRD' 1 CYS 129 129 CYS 1 'DC-SIGNR CRD' 296 CYS SG 1 'DC-SIGNR CRD' 389 CYS SG 19297 1 2 disulfide single . 1 'DC-SIGNR CRD' 1 CYS 108 108 SG . 1 'DC-SIGNR CRD' 1 CYS 121 121 CYS 1 'DC-SIGNR CRD' 368 CYS SG 1 'DC-SIGNR CRD' 381 CYS SG 19297 1 3 disulfide single . 1 'DC-SIGNR CRD' 1 CYS 8 8 SG . 1 'DC-SIGNR CRD' 1 CYS 19 19 CYS 1 'DC-SIGNR CRD' 268 CYS SG 1 'DC-SIGNR CRD' 279 CYS SG 19297 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 1K9J . . X-ray 1.9 'holo DC-SIGNR CRD in complex with GlcNAc2Man3' . 19297 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Site of carbohydrate recognition and binding in the DC-SIGNR protein' 19297 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DC-SIGNR_carbohydrate_recognition_domain _Entity.Sf_category entity _Entity.Sf_framecode DC-SIGNR_carbohydrate_recognition_domain _Entity.Entry_ID 19297 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DC-SIGNR_carbohydrate_recognition_domain _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 ; AERLCRHCPKDWTFFQGNCY FMSNSQRNWHDSVTACQEVR AQLVVIKTAEEQNFLQLQTS RSNRFSWMGLSDLNQEGTWQ WVDGSPLSPSFQRYWNSGEP NNSGNEDCAEFSGSGWNDNR CDVDNYWICKKPAACFRDE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 261-399 _Entity.Polymer_author_seq_details 'N-terminal Ala residue incorporated from bacterial expression protocol.' _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 139 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Carbohydrate recognition domain of human DC-SIGNR.' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16194.7 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q9H2X3 . DC-SIGNR . . . . . . . . . . . . . . 19297 1 2 no BMRB 25046 . DC-SIGNR . . . . . 100.00 139 100.00 100.00 1.38e-97 . . . . 19297 1 3 no PDB 1K9J . "Complex Of Dc-signr And Glcnac2man3" . . . . . 100.00 139 100.00 100.00 1.38e-97 . . . . 19297 1 4 no PDB 1SL6 . "Crystal Structure Of A Fragment Of Dc-signr (containg The Carbohydrate Recognition Domain And Two Repeats Of The Neck) Complexe" . . . . . 99.28 184 100.00 100.00 2.94e-98 . . . . 19297 1 5 no PDB 1XAR . "Crystal Structure Of A Fragment Of Dc-Signr (Containing The Carbohydrate Recognition Domain And Two Repeats Of The Neck)" . . . . . 99.28 184 100.00 100.00 2.94e-98 . . . . 19297 1 6 no PDB 1XPH . "Structure Of Dc-Signr And A Portion Of Repeat Domain 8" . . . . . 99.28 150 100.00 100.00 2.71e-97 . . . . 19297 1 7 no DBJ BAF84967 . "unnamed protein product [Homo sapiens]" . . . . . 99.28 376 100.00 100.00 1.50e-100 . . . . 19297 1 8 no DBJ BAG65307 . "unnamed protein product [Homo sapiens]" . . . . . 99.28 348 100.00 100.00 4.05e-101 . . . . 19297 1 9 no GB AAG13815 . "probable mannose binding C-type lectin DC-SIGNR [Homo sapiens]" . . . . . 99.28 399 100.00 100.00 1.05e-100 . . . . 19297 1 10 no GB AAG13848 . "probable mannose binding C-type lectin DC-SIGNR [Homo sapiens]" . . . . . 99.28 399 99.28 99.28 1.35e-99 . . . . 19297 1 11 no GB AAH38851 . "C-type lectin domain family 4, member M [Homo sapiens]" . . . . . 99.28 399 100.00 100.00 1.05e-100 . . . . 19297 1 12 no GB AAI10615 . "CLEC4M protein [Homo sapiens]" . . . . . 99.28 387 100.00 100.00 1.36e-100 . . . . 19297 1 13 no GB AAK20998 . "L-SIGN [Homo sapiens]" . . . . . 99.28 376 100.00 100.00 1.50e-100 . . . . 19297 1 14 no REF NP_001138376 . "C-type lectin domain family 4 member M isoform 2 [Homo sapiens]" . . . . . 99.28 348 100.00 100.00 4.77e-101 . . . . 19297 1 15 no REF NP_001138377 . "C-type lectin domain family 4 member M isoform 12 [Homo sapiens]" . . . . . 99.28 375 100.00 100.00 1.52e-100 . . . . 19297 1 16 no REF NP_001138378 . "C-type lectin domain family 4 member M isoform 7 [Homo sapiens]" . . . . . 100.00 263 99.28 99.28 1.92e-99 . . . . 19297 1 17 no REF NP_001138379 . "C-type lectin domain family 4 member M isoform 11 [Homo sapiens]" . . . . . 100.00 332 99.28 99.28 1.69e-100 . . . . 19297 1 18 no REF NP_001138381 . "C-type lectin domain family 4 member M isoform 9 [Homo sapiens]" . . . . . 99.28 353 100.00 100.00 2.24e-100 . . . . 19297 1 19 no SP Q8HY06 . "RecName: Full=C-type lectin domain family 4 member M; AltName: Full=CD209 antigen-like protein 1; AltName: CD_antigen=CD299" . . . . . 99.28 376 97.10 98.55 5.03e-98 . . . . 19297 1 20 no SP Q9H2X3 . "RecName: Full=C-type lectin domain family 4 member M; AltName: Full=CD209 antigen-like protein 1; AltName: Full=DC-SIGN-related" . . . . . 99.28 399 100.00 100.00 1.05e-100 . . . . 19297 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Probable pathogen-recognition receptor involved in peripheral immune surveillance in liver. May mediate the endocytosis of pathogens which are subsequently degraded in lysosomal compartments. Probably recognizes in a calcium-dependent manner high mannose N-linked oligosaccharides in a variety of pathogen antigens, including HIV-1 gp120, HIV-2 gp120, SIV gp120, ebolavirus glycoproteins, HCV E2, and human SARS coronavirus protein S. Is a receptor for ICAM3, probably by binding to mannose-like carbohydrates. Is presumably a coreceptor for the SARS coronavirus.' 19297 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 1 261 ALA . 19297 1 2 262 GLU . 19297 1 3 263 ARG . 19297 1 4 264 LEU . 19297 1 5 265 CYS . 19297 1 6 266 ARG . 19297 1 7 267 HIS . 19297 1 8 268 CYS . 19297 1 9 269 PRO . 19297 1 10 270 LYS . 19297 1 11 271 ASP . 19297 1 12 272 TRP . 19297 1 13 273 THR . 19297 1 14 274 PHE . 19297 1 15 275 PHE . 19297 1 16 276 GLN . 19297 1 17 277 GLY . 19297 1 18 278 ASN . 19297 1 19 279 CYS . 19297 1 20 280 TYR . 19297 1 21 281 PHE . 19297 1 22 282 MET . 19297 1 23 283 SER . 19297 1 24 284 ASN . 19297 1 25 285 SER . 19297 1 26 286 GLN . 19297 1 27 287 ARG . 19297 1 28 288 ASN . 19297 1 29 289 TRP . 19297 1 30 290 HIS . 19297 1 31 291 ASP . 19297 1 32 292 SER . 19297 1 33 293 VAL . 19297 1 34 294 THR . 19297 1 35 295 ALA . 19297 1 36 296 CYS . 19297 1 37 297 GLN . 19297 1 38 298 GLU . 19297 1 39 299 VAL . 19297 1 40 300 ARG . 19297 1 41 301 ALA . 19297 1 42 302 GLN . 19297 1 43 303 LEU . 19297 1 44 304 VAL . 19297 1 45 305 VAL . 19297 1 46 306 ILE . 19297 1 47 307 LYS . 19297 1 48 308 THR . 19297 1 49 309 ALA . 19297 1 50 310 GLU . 19297 1 51 311 GLU . 19297 1 52 312 GLN . 19297 1 53 313 ASN . 19297 1 54 314 PHE . 19297 1 55 315 LEU . 19297 1 56 316 GLN . 19297 1 57 317 LEU . 19297 1 58 318 GLN . 19297 1 59 319 THR . 19297 1 60 320 SER . 19297 1 61 321 ARG . 19297 1 62 322 SER . 19297 1 63 323 ASN . 19297 1 64 324 ARG . 19297 1 65 325 PHE . 19297 1 66 326 SER . 19297 1 67 327 TRP . 19297 1 68 328 MET . 19297 1 69 329 GLY . 19297 1 70 330 LEU . 19297 1 71 331 SER . 19297 1 72 332 ASP . 19297 1 73 333 LEU . 19297 1 74 334 ASN . 19297 1 75 335 GLN . 19297 1 76 336 GLU . 19297 1 77 337 GLY . 19297 1 78 338 THR . 19297 1 79 339 TRP . 19297 1 80 340 GLN . 19297 1 81 341 TRP . 19297 1 82 342 VAL . 19297 1 83 343 ASP . 19297 1 84 344 GLY . 19297 1 85 345 SER . 19297 1 86 346 PRO . 19297 1 87 347 LEU . 19297 1 88 348 SER . 19297 1 89 349 PRO . 19297 1 90 350 SER . 19297 1 91 351 PHE . 19297 1 92 352 GLN . 19297 1 93 353 ARG . 19297 1 94 354 TYR . 19297 1 95 355 TRP . 19297 1 96 356 ASN . 19297 1 97 357 SER . 19297 1 98 358 GLY . 19297 1 99 359 GLU . 19297 1 100 360 PRO . 19297 1 101 361 ASN . 19297 1 102 362 ASN . 19297 1 103 363 SER . 19297 1 104 364 GLY . 19297 1 105 365 ASN . 19297 1 106 366 GLU . 19297 1 107 367 ASP . 19297 1 108 368 CYS . 19297 1 109 369 ALA . 19297 1 110 370 GLU . 19297 1 111 371 PHE . 19297 1 112 372 SER . 19297 1 113 373 GLY . 19297 1 114 374 SER . 19297 1 115 375 GLY . 19297 1 116 376 TRP . 19297 1 117 377 ASN . 19297 1 118 378 ASP . 19297 1 119 379 ASN . 19297 1 120 380 ARG . 19297 1 121 381 CYS . 19297 1 122 382 ASP . 19297 1 123 383 VAL . 19297 1 124 384 ASP . 19297 1 125 385 ASN . 19297 1 126 386 TYR . 19297 1 127 387 TRP . 19297 1 128 388 ILE . 19297 1 129 389 CYS . 19297 1 130 390 LYS . 19297 1 131 391 LYS . 19297 1 132 392 PRO . 19297 1 133 393 ALA . 19297 1 134 394 ALA . 19297 1 135 395 CYS . 19297 1 136 396 PHE . 19297 1 137 397 ARG . 19297 1 138 398 ASP . 19297 1 139 399 GLU . 19297 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 . ALA 1 1 19297 1 . GLU 2 2 19297 1 . ARG 3 3 19297 1 . LEU 4 4 19297 1 . CYS 5 5 19297 1 . ARG 6 6 19297 1 . HIS 7 7 19297 1 . CYS 8 8 19297 1 . PRO 9 9 19297 1 . LYS 10 10 19297 1 . ASP 11 11 19297 1 . TRP 12 12 19297 1 . THR 13 13 19297 1 . PHE 14 14 19297 1 . PHE 15 15 19297 1 . GLN 16 16 19297 1 . GLY 17 17 19297 1 . ASN 18 18 19297 1 . CYS 19 19 19297 1 . TYR 20 20 19297 1 . PHE 21 21 19297 1 . MET 22 22 19297 1 . SER 23 23 19297 1 . ASN 24 24 19297 1 . SER 25 25 19297 1 . GLN 26 26 19297 1 . ARG 27 27 19297 1 . ASN 28 28 19297 1 . TRP 29 29 19297 1 . HIS 30 30 19297 1 . ASP 31 31 19297 1 . SER 32 32 19297 1 . VAL 33 33 19297 1 . THR 34 34 19297 1 . ALA 35 35 19297 1 . CYS 36 36 19297 1 . GLN 37 37 19297 1 . GLU 38 38 19297 1 . VAL 39 39 19297 1 . ARG 40 40 19297 1 . ALA 41 41 19297 1 . GLN 42 42 19297 1 . LEU 43 43 19297 1 . VAL 44 44 19297 1 . VAL 45 45 19297 1 . ILE 46 46 19297 1 . LYS 47 47 19297 1 . THR 48 48 19297 1 . ALA 49 49 19297 1 . GLU 50 50 19297 1 . GLU 51 51 19297 1 . GLN 52 52 19297 1 . ASN 53 53 19297 1 . PHE 54 54 19297 1 . LEU 55 55 19297 1 . GLN 56 56 19297 1 . LEU 57 57 19297 1 . GLN 58 58 19297 1 . THR 59 59 19297 1 . SER 60 60 19297 1 . ARG 61 61 19297 1 . SER 62 62 19297 1 . ASN 63 63 19297 1 . ARG 64 64 19297 1 . PHE 65 65 19297 1 . SER 66 66 19297 1 . TRP 67 67 19297 1 . MET 68 68 19297 1 . GLY 69 69 19297 1 . LEU 70 70 19297 1 . SER 71 71 19297 1 . ASP 72 72 19297 1 . LEU 73 73 19297 1 . ASN 74 74 19297 1 . GLN 75 75 19297 1 . GLU 76 76 19297 1 . GLY 77 77 19297 1 . THR 78 78 19297 1 . TRP 79 79 19297 1 . GLN 80 80 19297 1 . TRP 81 81 19297 1 . VAL 82 82 19297 1 . ASP 83 83 19297 1 . GLY 84 84 19297 1 . SER 85 85 19297 1 . PRO 86 86 19297 1 . LEU 87 87 19297 1 . SER 88 88 19297 1 . PRO 89 89 19297 1 . SER 90 90 19297 1 . PHE 91 91 19297 1 . GLN 92 92 19297 1 . ARG 93 93 19297 1 . TYR 94 94 19297 1 . TRP 95 95 19297 1 . ASN 96 96 19297 1 . SER 97 97 19297 1 . GLY 98 98 19297 1 . GLU 99 99 19297 1 . PRO 100 100 19297 1 . ASN 101 101 19297 1 . ASN 102 102 19297 1 . SER 103 103 19297 1 . GLY 104 104 19297 1 . ASN 105 105 19297 1 . GLU 106 106 19297 1 . ASP 107 107 19297 1 . CYS 108 108 19297 1 . ALA 109 109 19297 1 . GLU 110 110 19297 1 . PHE 111 111 19297 1 . SER 112 112 19297 1 . GLY 113 113 19297 1 . SER 114 114 19297 1 . GLY 115 115 19297 1 . TRP 116 116 19297 1 . ASN 117 117 19297 1 . ASP 118 118 19297 1 . ASN 119 119 19297 1 . ARG 120 120 19297 1 . CYS 121 121 19297 1 . ASP 122 122 19297 1 . VAL 123 123 19297 1 . ASP 124 124 19297 1 . ASN 125 125 19297 1 . TYR 126 126 19297 1 . TRP 127 127 19297 1 . ILE 128 128 19297 1 . CYS 129 129 19297 1 . LYS 130 130 19297 1 . LYS 131 131 19297 1 . PRO 132 132 19297 1 . ALA 133 133 19297 1 . ALA 134 134 19297 1 . CYS 135 135 19297 1 . PHE 136 136 19297 1 . ARG 137 137 19297 1 . ASP 138 138 19297 1 . GLU 139 139 19297 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 19297 _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 19297 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 19297 2 CA 'Three letter code' 19297 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 19297 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 19297 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 19297 _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 $DC-SIGNR_carbohydrate_recognition_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . 'CLEC4M, CD209L, CD209L1, CD299' . . . . 19297 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 19297 _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 $DC-SIGNR_carbohydrate_recognition_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pT5T . . . . . . 19297 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 19297 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 19297 CA [Ca++] SMILES CACTVS 3.341 19297 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 19297 CA [Ca+2] SMILES ACDLabs 10.04 19297 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 19297 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19297 CA InChI=1S/Ca/q+2 InChI InChI 1.03 19297 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 19297 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19297 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 . 19297 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19297 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'holo DC-SIGNR CRD pH 6.8' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'DC-SIGNR carbohydrate recognition domain' '[U-100% 13C; U-100% 15N]' . . 1 $DC-SIGNR_carbohydrate_recognition_domain . . 0.7 . . mM . . . . 19297 1 2 HEPES '[U-100% 2H]' . . . . . . 20 . . mM . . . . 19297 1 3 'calcium chloride' 'natural abundance' . . . . . . 4 . . mM . . . . 19297 1 4 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 19297 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19297 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19297 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19297 _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 6.8 . pH 19297 1 pressure 1 . atm 19297 1 temperature 310.15 . K 19297 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19297 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19297 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19297 1 processing 19297 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19297 _Software.ID 2 _Software.Name SPARKY _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19297 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19297 2 'peak picking' 19297 2 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 19297 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Warwick University' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19297 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'HWB-NMR, University of Birmingham' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19297 _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 Bruker Avance . 700 'Warwick University' . . 19297 1 2 spectrometer_2 Varian Unity . 800 'HWB-NMR, University of Birmingham' . . 19297 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 19297 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19297 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19297 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19297 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19297 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19297 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19297 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19297 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 19297 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Proton chemical shifts were referenced against external DSS while nitrogen chemical shifts were referenced indirectly to DSS using the absolute frequency ratio.' 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 na indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 19297 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 19297 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.10132918 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 19297 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 19297 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19297 1 2 '3D HNCO' . . . 19297 1 3 '3D HNCA' . . . 19297 1 4 '3D HNCACB' . . . 19297 1 5 '3D HN(CO)CA' . . . 19297 1 6 '3D CBCA(CO)NH' . . . 19297 1 7 '3D HN(CA)CO' . . . 19297 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 2 2 GLU C C 13 175.987 0.000 . 1 . . . . 262 Glu C . 19297 1 2 . 1 1 2 2 GLU CA C 13 62.049 0.000 . 1 . . . . 262 Glu CA . 19297 1 3 . 1 1 3 3 ARG H H 1 8.541 0.01 . 1 . . . . 263 Arg H . 19297 1 4 . 1 1 3 3 ARG C C 13 177.536 0.000 . 1 . . . . 263 Arg C . 19297 1 5 . 1 1 3 3 ARG CA C 13 58.875 0.094 . 1 . . . . 263 Arg CA . 19297 1 6 . 1 1 3 3 ARG CB C 13 32.559 0.14 . 1 . . . . 263 Arg CB . 19297 1 7 . 1 1 3 3 ARG N N 15 122.504 0.052 . 1 . . . . 263 Arg N . 19297 1 8 . 1 1 4 4 LEU H H 1 6.692 0.013 . 1 . . . . 264 Leu H . 19297 1 9 . 1 1 4 4 LEU C C 13 176.81 0.009 . 1 . . . . 264 Leu C . 19297 1 10 . 1 1 4 4 LEU CA C 13 59.557 0.089 . 1 . . . . 264 Leu CA . 19297 1 11 . 1 1 4 4 LEU CB C 13 42.507 0.063 . 1 . . . . 264 Leu CB . 19297 1 12 . 1 1 4 4 LEU N N 15 117.859 0.052 . 1 . . . . 264 Leu N . 19297 1 13 . 1 1 5 5 CYS H H 1 9.178 0.009 . 1 . . . . 265 Cys H . 19297 1 14 . 1 1 5 5 CYS C C 13 173.689 0.014 . 1 . . . . 265 Cys C . 19297 1 15 . 1 1 5 5 CYS CA C 13 51.603 0.099 . 1 . . . . 265 Cys CA . 19297 1 16 . 1 1 5 5 CYS CB C 13 40.6 0.039 . 1 . . . . 265 Cys CB . 19297 1 17 . 1 1 5 5 CYS N N 15 121.246 0.047 . 1 . . . . 265 Cys N . 19297 1 18 . 1 1 6 6 ARG H H 1 9.38 0.01 . 1 . . . . 266 Arg H . 19297 1 19 . 1 1 6 6 ARG HA H 1 5.746 0.023 . 1 . . . . 266 Arg HA . 19297 1 20 . 1 1 6 6 ARG HG2 H 1 1.459 0.438 . 2 . . . . 266 Arg HG2 . 19297 1 21 . 1 1 6 6 ARG HD2 H 1 2.065 0.002 . 2 . . . . 266 Arg HD2 . 19297 1 22 . 1 1 6 6 ARG HD3 H 1 1.67 0.006 . 1 . . . . 266 Arg HD3 . 19297 1 23 . 1 1 6 6 ARG C C 13 175.691 0.062 . 1 . . . . 266 Arg C . 19297 1 24 . 1 1 6 6 ARG CA C 13 54.954 0.073 . 1 . . . . 266 Arg CA . 19297 1 25 . 1 1 6 6 ARG CB C 13 31.026 0.000 . 1 . . . . 266 Arg CB . 19297 1 26 . 1 1 6 6 ARG CG C 13 25.497 0.000 . 1 . . . . 266 Arg CG . 19297 1 27 . 1 1 6 6 ARG CD C 13 38.537 0.078 . 1 . . . . 266 Arg CD . 19297 1 28 . 1 1 6 6 ARG N N 15 123.315 0.047 . 1 . . . . 266 Arg N . 19297 1 29 . 1 1 7 7 HIS H H 1 9.234 0.011 . 1 . . . . 267 His H . 19297 1 30 . 1 1 7 7 HIS C C 13 171.368 0.000 . 1 . . . . 267 His C . 19297 1 31 . 1 1 7 7 HIS CA C 13 54.423 0.000 . 1 . . . . 267 His CA . 19297 1 32 . 1 1 7 7 HIS CB C 13 34.676 0.000 . 1 . . . . 267 His CB . 19297 1 33 . 1 1 7 7 HIS N N 15 126 0.051 . 1 . . . . 267 His N . 19297 1 34 . 1 1 9 9 PRO C C 13 176.832 0.000 . 1 . . . . 269 Pro C . 19297 1 35 . 1 1 9 9 PRO CA C 13 61.923 0.014 . 1 . . . . 269 Pro CA . 19297 1 36 . 1 1 9 9 PRO CB C 13 33.106 0.000 . 1 . . . . 269 Pro CB . 19297 1 37 . 1 1 10 10 LYS H H 1 9.561 0.009 . 1 . . . . 270 Lys H . 19297 1 38 . 1 1 10 10 LYS C C 13 176.198 0.009 . 1 . . . . 270 Lys C . 19297 1 39 . 1 1 10 10 LYS CA C 13 52.206 0.033 . 1 . . . . 270 Lys CA . 19297 1 40 . 1 1 10 10 LYS CB C 13 38.057 0.063 . 1 . . . . 270 Lys CB . 19297 1 41 . 1 1 10 10 LYS N N 15 124.482 0.047 . 1 . . . . 270 Lys N . 19297 1 42 . 1 1 11 11 ASP H H 1 11.611 0.013 . 1 . . . . 271 Asp H . 19297 1 43 . 1 1 11 11 ASP CA C 13 54.582 0.000 . 1 . . . . 271 Asp CA . 19297 1 44 . 1 1 11 11 ASP N N 15 127.352 0.056 . 1 . . . . 271 Asp N . 19297 1 45 . 1 1 12 12 TRP H H 1 8.623 0.000 . 1 . . . . 272 Trp H . 19297 1 46 . 1 1 12 12 TRP HA H 1 5.313 0.005 . 1 . . . . 272 Trp HA . 19297 1 47 . 1 1 12 12 TRP HB2 H 1 3.661 0.626 . 2 . . . . 272 Trp HB2 . 19297 1 48 . 1 1 12 12 TRP HB3 H 1 3.268 0.002 . 2 . . . . 272 Trp HB3 . 19297 1 49 . 1 1 12 12 TRP C C 13 176.189 0.000 . 1 . . . . 272 Trp C . 19297 1 50 . 1 1 12 12 TRP CA C 13 57.365 0.034 . 1 . . . . 272 Trp CA . 19297 1 51 . 1 1 12 12 TRP CB C 13 34.059 9.883 . 1 . . . . 272 Trp CB . 19297 1 52 . 1 1 12 12 TRP N N 15 120.894 0.000 . 1 . . . . 272 Trp N . 19297 1 53 . 1 1 13 13 THR H H 1 9.83 0.025 . 1 . . . . 273 Thr H . 19297 1 54 . 1 1 13 13 THR C C 13 174.072 0.013 . 1 . . . . 273 Thr C . 19297 1 55 . 1 1 13 13 THR CA C 13 62.848 0.08 . 1 . . . . 273 Thr CA . 19297 1 56 . 1 1 13 13 THR CB C 13 71.851 0.101 . 1 . . . . 273 Thr CB . 19297 1 57 . 1 1 13 13 THR N N 15 118.956 0.047 . 1 . . . . 273 Thr N . 19297 1 58 . 1 1 14 14 PHE H H 1 9.153 0.01 . 1 . . . . 274 Phe H . 19297 1 59 . 1 1 14 14 PHE HA H 1 5.56 0.012 . 1 . . . . 274 Phe HA . 19297 1 60 . 1 1 14 14 PHE HB2 H 1 3.371 0.004 . 2 . . . . 274 Phe HB2 . 19297 1 61 . 1 1 14 14 PHE HB3 H 1 3.144 0.009 . 2 . . . . 274 Phe HB3 . 19297 1 62 . 1 1 14 14 PHE C C 13 175.225 0.022 . 1 . . . . 274 Phe C . 19297 1 63 . 1 1 14 14 PHE CA C 13 58.085 0.077 . 1 . . . . 274 Phe CA . 19297 1 64 . 1 1 14 14 PHE CB C 13 41.066 0.051 . 1 . . . . 274 Phe CB . 19297 1 65 . 1 1 14 14 PHE N N 15 128.907 0.047 . 1 . . . . 274 Phe N . 19297 1 66 . 1 1 15 15 PHE H H 1 8.836 0.012 . 1 . . . . 275 Phe H . 19297 1 67 . 1 1 15 15 PHE HA H 1 3.992 0.004 . 1 . . . . 275 Phe HA . 19297 1 68 . 1 1 15 15 PHE HB2 H 1 2.284 0.002 . 2 . . . . 275 Phe HB2 . 19297 1 69 . 1 1 15 15 PHE HB3 H 1 2.221 0.000 . 2 . . . . 275 Phe HB3 . 19297 1 70 . 1 1 15 15 PHE C C 13 174.767 0.004 . 1 . . . . 275 Phe C . 19297 1 71 . 1 1 15 15 PHE CA C 13 59.243 0.081 . 1 . . . . 275 Phe CA . 19297 1 72 . 1 1 15 15 PHE CB C 13 40.982 0.046 . 1 . . . . 275 Phe CB . 19297 1 73 . 1 1 15 15 PHE N N 15 126.573 0.047 . 1 . . . . 275 Phe N . 19297 1 74 . 1 1 16 16 GLN H H 1 8.758 0.007 . 1 . . . . 276 Gln H . 19297 1 75 . 1 1 16 16 GLN C C 13 174.454 0.000 . 1 . . . . 276 Gln C . 19297 1 76 . 1 1 16 16 GLN CA C 13 56.791 0.139 . 1 . . . . 276 Gln CA . 19297 1 77 . 1 1 16 16 GLN N N 15 127.147 0.05 . 1 . . . . 276 Gln N . 19297 1 78 . 1 1 17 17 GLY C C 13 172.975 0.000 . 1 . . . . 277 Gly C . 19297 1 79 . 1 1 17 17 GLY CA C 13 45.605 0.085 . 1 . . . . 277 Gly CA . 19297 1 80 . 1 1 18 18 ASN H H 1 7.681 0.005 . 1 . . . . 278 Asn H . 19297 1 81 . 1 1 18 18 ASN HA H 1 5.397 0.003 . 1 . . . . 278 Asn HA . 19297 1 82 . 1 1 18 18 ASN HB2 H 1 2.765 0.002 . 2 . . . . 278 Asn HB2 . 19297 1 83 . 1 1 18 18 ASN HB3 H 1 2.016 0.004 . 2 . . . . 278 Asn HB3 . 19297 1 84 . 1 1 18 18 ASN C C 13 171.439 0.005 . 1 . . . . 278 Asn C . 19297 1 85 . 1 1 18 18 ASN CA C 13 52.265 0.049 . 1 . . . . 278 Asn CA . 19297 1 86 . 1 1 18 18 ASN CB C 13 44.084 0.055 . 1 . . . . 278 Asn CB . 19297 1 87 . 1 1 18 18 ASN N N 15 118.166 0.05 . 1 . . . . 278 Asn N . 19297 1 88 . 1 1 19 19 CYS H H 1 9.557 0.012 . 1 . . . . 279 Cys H . 19297 1 89 . 1 1 19 19 CYS HA H 1 5.878 0.006 . 1 . . . . 279 Cys HA . 19297 1 90 . 1 1 19 19 CYS HB2 H 1 3.16 0.007 . 2 . . . . 279 Cys HB2 . 19297 1 91 . 1 1 19 19 CYS HB3 H 1 2.85 0.003 . 2 . . . . 279 Cys HB3 . 19297 1 92 . 1 1 19 19 CYS C C 13 174.318 0.013 . 1 . . . . 279 Cys C . 19297 1 93 . 1 1 19 19 CYS CA C 13 53.532 0.03 . 1 . . . . 279 Cys CA . 19297 1 94 . 1 1 19 19 CYS CB C 13 43.123 0.092 . 1 . . . . 279 Cys CB . 19297 1 95 . 1 1 19 19 CYS N N 15 117.063 0.047 . 1 . . . . 279 Cys N . 19297 1 96 . 1 1 20 20 TYR H H 1 10.038 0.011 . 1 . . . . 280 Tyr H . 19297 1 97 . 1 1 20 20 TYR HA H 1 5.86 0.004 . 1 . . . . 280 Tyr HA . 19297 1 98 . 1 1 20 20 TYR HB2 H 1 2.979 0.007 . 2 . . . . 280 Tyr HB2 . 19297 1 99 . 1 1 20 20 TYR HB3 H 1 2.826 0.005 . 2 . . . . 280 Tyr HB3 . 19297 1 100 . 1 1 20 20 TYR C C 13 174.657 0.018 . 1 . . . . 280 Tyr C . 19297 1 101 . 1 1 20 20 TYR CA C 13 57.26 0.056 . 1 . . . . 280 Tyr CA . 19297 1 102 . 1 1 20 20 TYR CB C 13 41.665 0.058 . 1 . . . . 280 Tyr CB . 19297 1 103 . 1 1 20 20 TYR N N 15 121.246 0.047 . 1 . . . . 280 Tyr N . 19297 1 104 . 1 1 21 21 PHE H H 1 8.671 0.006 . 1 . . . . 281 Phe H . 19297 1 105 . 1 1 21 21 PHE HA H 1 4.275 0.003 . 1 . . . . 281 Phe HA . 19297 1 106 . 1 1 21 21 PHE HB2 H 1 1.242 0.003 . 2 . . . . 281 Phe HB2 . 19297 1 107 . 1 1 21 21 PHE HB3 H 1 1.219 0.000 . 2 . . . . 281 Phe HB3 . 19297 1 108 . 1 1 21 21 PHE C C 13 172.971 0.013 . 1 . . . . 281 Phe C . 19297 1 109 . 1 1 21 21 PHE CA C 13 55.384 0.048 . 1 . . . . 281 Phe CA . 19297 1 110 . 1 1 21 21 PHE CB C 13 40.112 0.059 . 1 . . . . 281 Phe CB . 19297 1 111 . 1 1 21 21 PHE N N 15 125.34 0.047 . 1 . . . . 281 Phe N . 19297 1 112 . 1 1 22 22 MET H H 1 7.801 0.007 . 1 . . . . 282 Met H . 19297 1 113 . 1 1 22 22 MET HA H 1 4.494 0.005 . 1 . . . . 282 Met HA . 19297 1 114 . 1 1 22 22 MET HB2 H 1 1.631 0.005 . 2 . . . . 282 Met HB2 . 19297 1 115 . 1 1 22 22 MET HB3 H 1 1.744 0.004 . 2 . . . . 282 Met HB3 . 19297 1 116 . 1 1 22 22 MET HG2 H 1 2.385 0.004 . 1 . . . . 282 Met HG2 . 19297 1 117 . 1 1 22 22 MET C C 13 174.543 0.017 . 1 . . . . 282 Met C . 19297 1 118 . 1 1 22 22 MET CA C 13 53.909 0.07 . 1 . . . . 282 Met CA . 19297 1 119 . 1 1 22 22 MET CB C 13 32.038 0.083 . 1 . . . . 282 Met CB . 19297 1 120 . 1 1 22 22 MET CG C 13 33.273 0.069 . 1 . . . . 282 Met CG . 19297 1 121 . 1 1 22 22 MET N N 15 127.057 0.047 . 1 . . . . 282 Met N . 19297 1 122 . 1 1 23 23 SER H H 1 7.847 0.011 . 1 . . . . 283 Ser H . 19297 1 123 . 1 1 23 23 SER CA C 13 59.233 0.063 . 1 . . . . 283 Ser CA . 19297 1 124 . 1 1 23 23 SER CB C 13 62.503 0.000 . 1 . . . . 283 Ser CB . 19297 1 125 . 1 1 23 23 SER N N 15 119.266 0.05 . 1 . . . . 283 Ser N . 19297 1 126 . 1 1 24 24 ASN HA H 1 5.118 0.003 . 1 . . . . 284 Asn HA . 19297 1 127 . 1 1 24 24 ASN HB2 H 1 2.844 0.003 . 2 . . . . 284 Asn HB2 . 19297 1 128 . 1 1 24 24 ASN HB3 H 1 2.993 0.003 . 2 . . . . 284 Asn HB3 . 19297 1 129 . 1 1 24 24 ASN C C 13 174.666 0.000 . 1 . . . . 284 Asn C . 19297 1 130 . 1 1 24 24 ASN CA C 13 52.471 0.083 . 1 . . . . 284 Asn CA . 19297 1 131 . 1 1 24 24 ASN CB C 13 39.757 0.038 . 1 . . . . 284 Asn CB . 19297 1 132 . 1 1 25 25 SER H H 1 7.43 0.303 . 1 . . . . 285 Ser H . 19297 1 133 . 1 1 25 25 SER HB2 H 1 4.089 0.005 . 1 . . . . 285 Ser HB2 . 19297 1 134 . 1 1 25 25 SER C C 13 171.012 0.027 . 1 . . . . 285 Ser C . 19297 1 135 . 1 1 25 25 SER CA C 13 56.839 0.09 . 1 . . . . 285 Ser CA . 19297 1 136 . 1 1 25 25 SER CB C 13 65.206 0.106 . 1 . . . . 285 Ser CB . 19297 1 137 . 1 1 25 25 SER N N 15 113.997 1.633 . 1 . . . . 285 Ser N . 19297 1 138 . 1 1 26 26 GLN H H 1 8.429 0.005 . 1 . . . . 286 Gln H . 19297 1 139 . 1 1 26 26 GLN C C 13 175.987 0.000 . 1 . . . . 286 Gln C . 19297 1 140 . 1 1 26 26 GLN CA C 13 54.905 0.05 . 1 . . . . 286 Gln CA . 19297 1 141 . 1 1 26 26 GLN CB C 13 32.653 0.124 . 1 . . . . 286 Gln CB . 19297 1 142 . 1 1 26 26 GLN N N 15 116.755 0.047 . 1 . . . . 286 Gln N . 19297 1 143 . 1 1 27 27 ARG H H 1 9.683 0.01 . 1 . . . . 287 Arg H . 19297 1 144 . 1 1 27 27 ARG HA H 1 4.987 0.005 . 1 . . . . 287 Arg HA . 19297 1 145 . 1 1 27 27 ARG HB2 H 1 1.726 0.005 . 2 . . . . 287 Arg HB2 . 19297 1 146 . 1 1 27 27 ARG HB3 H 1 1.955 0.002 . 2 . . . . 287 Arg HB3 . 19297 1 147 . 1 1 27 27 ARG HG2 H 1 1.899 0.004 . 1 . . . . 287 Arg HG2 . 19297 1 148 . 1 1 27 27 ARG HD2 H 1 2.662 0.001 . 1 . . . . 287 Arg HD2 . 19297 1 149 . 1 1 27 27 ARG C C 13 177.026 0.000 . 1 . . . . 287 Arg C . 19297 1 150 . 1 1 27 27 ARG CA C 13 55.657 0.065 . 1 . . . . 287 Arg CA . 19297 1 151 . 1 1 27 27 ARG CB C 13 37.322 0.05 . 1 . . . . 287 Arg CB . 19297 1 152 . 1 1 27 27 ARG CG C 13 29.288 0.073 . 1 . . . . 287 Arg CG . 19297 1 153 . 1 1 27 27 ARG CD C 13 43.627 0.053 . 1 . . . . 287 Arg CD . 19297 1 154 . 1 1 27 27 ARG N N 15 122.512 0.019 . 1 . . . . 287 Arg N . 19297 1 155 . 1 1 28 28 ASN H H 1 9.412 0.006 . 1 . . . . 288 Asn H . 19297 1 156 . 1 1 28 28 ASN C C 13 176.903 0.009 . 1 . . . . 288 Asn C . 19297 1 157 . 1 1 28 28 ASN CA C 13 49.817 6.111 . 1 . . . . 288 Asn CA . 19297 1 158 . 1 1 28 28 ASN CB C 13 37.502 0.000 . 1 . . . . 288 Asn CB . 19297 1 159 . 1 1 28 28 ASN N N 15 120.552 0.047 . 1 . . . . 288 Asn N . 19297 1 160 . 1 1 29 29 TRP H H 1 8.326 0.012 . 1 . . . . 289 Trp H . 19297 1 161 . 1 1 29 29 TRP HA H 1 2.878 0.007 . 1 . . . . 289 Trp HA . 19297 1 162 . 1 1 29 29 TRP HB2 H 1 2.647 0.006 . 2 . . . . 289 Trp HB2 . 19297 1 163 . 1 1 29 29 TRP HB3 H 1 1.469 0.005 . 2 . . . . 289 Trp HB3 . 19297 1 164 . 1 1 29 29 TRP C C 13 177.549 0.014 . 1 . . . . 289 Trp C . 19297 1 165 . 1 1 29 29 TRP CA C 13 64.057 0.099 . 1 . . . . 289 Trp CA . 19297 1 166 . 1 1 29 29 TRP CB C 13 31.291 0.161 . 1 . . . . 289 Trp CB . 19297 1 167 . 1 1 29 29 TRP N N 15 120.991 0.047 . 1 . . . . 289 Trp N . 19297 1 168 . 1 1 30 30 HIS H H 1 7.548 0.051 . 1 . . . . 290 His H . 19297 1 169 . 1 1 30 30 HIS HA H 1 3.916 0.011 . 1 . . . . 290 His HA . 19297 1 170 . 1 1 30 30 HIS HB2 H 1 3.269 0.003 . 2 . . . . 290 His HB2 . 19297 1 171 . 1 1 30 30 HIS HB3 H 1 3.14 0.002 . 2 . . . . 290 His HB3 . 19297 1 172 . 1 1 30 30 HIS C C 13 179.055 0.022 . 1 . . . . 290 His C . 19297 1 173 . 1 1 30 30 HIS CA C 13 60.3 0.126 . 1 . . . . 290 His CA . 19297 1 174 . 1 1 30 30 HIS CB C 13 29.99 0.096 . 1 . . . . 290 His CB . 19297 1 175 . 1 1 30 30 HIS N N 15 115.584 0.28 . 1 . . . . 290 His N . 19297 1 176 . 1 1 31 31 ASP H H 1 9 0.009 . 1 . . . . 291 Asp H . 19297 1 177 . 1 1 31 31 ASP HA H 1 4.496 0.003 . 1 . . . . 291 Asp HA . 19297 1 178 . 1 1 31 31 ASP HB2 H 1 2.532 0.002 . 2 . . . . 291 Asp HB2 . 19297 1 179 . 1 1 31 31 ASP HB3 H 1 2.453 0.000 . 2 . . . . 291 Asp HB3 . 19297 1 180 . 1 1 31 31 ASP C C 13 179.209 0.009 . 1 . . . . 291 Asp C . 19297 1 181 . 1 1 31 31 ASP CA C 13 56.116 0.044 . 1 . . . . 291 Asp CA . 19297 1 182 . 1 1 31 31 ASP CB C 13 39.418 0.037 . 1 . . . . 291 Asp CB . 19297 1 183 . 1 1 31 31 ASP N N 15 118.362 0.047 . 1 . . . . 291 Asp N . 19297 1 184 . 1 1 32 32 SER H H 1 7.997 0.011 . 1 . . . . 292 Ser H . 19297 1 185 . 1 1 32 32 SER HA H 1 3.148 0.028 . 1 . . . . 292 Ser HA . 19297 1 186 . 1 1 32 32 SER HB2 H 1 3.231 0.000 . 1 . . . . 292 Ser HB2 . 19297 1 187 . 1 1 32 32 SER C C 13 174.692 0.000 . 1 . . . . 292 Ser C . 19297 1 188 . 1 1 32 32 SER CA C 13 63.546 0.415 . 1 . . . . 292 Ser CA . 19297 1 189 . 1 1 32 32 SER CB C 13 61.974 0.225 . 1 . . . . 292 Ser CB . 19297 1 190 . 1 1 32 32 SER N N 15 123.636 0.05 . 1 . . . . 292 Ser N . 19297 1 191 . 1 1 33 33 VAL H H 1 7.503 0.006 . 1 . . . . 293 Val H . 19297 1 192 . 1 1 33 33 VAL HA H 1 3.276 0.006 . 1 . . . . 293 Val HA . 19297 1 193 . 1 1 33 33 VAL HB H 1 2.079 0.009 . 1 . . . . 293 Val HB . 19297 1 194 . 1 1 33 33 VAL HG11 H 1 0.793 0.005 . 1 . . . . 293 Val HG12 . 19297 1 195 . 1 1 33 33 VAL HG12 H 1 0.793 0.005 . 1 . . . . 293 Val HG12 . 19297 1 196 . 1 1 33 33 VAL HG13 H 1 0.793 0.005 . 1 . . . . 293 Val HG12 . 19297 1 197 . 1 1 33 33 VAL HG21 H 1 -0.123 0.002 . 1 . . . . 293 Val HG21 . 19297 1 198 . 1 1 33 33 VAL HG22 H 1 -0.123 0.002 . 1 . . . . 293 Val HG21 . 19297 1 199 . 1 1 33 33 VAL HG23 H 1 -0.123 0.002 . 1 . . . . 293 Val HG21 . 19297 1 200 . 1 1 33 33 VAL C C 13 180.781 0.004 . 1 . . . . 293 Val C . 19297 1 201 . 1 1 33 33 VAL CA C 13 67.069 0.09 . 1 . . . . 293 Val CA . 19297 1 202 . 1 1 33 33 VAL CB C 13 31.606 0.123 . 1 . . . . 293 Val CB . 19297 1 203 . 1 1 33 33 VAL CG1 C 13 20.92 0.042 . 2 . . . . 293 Val CG1 . 19297 1 204 . 1 1 33 33 VAL CG2 C 13 22.761 0.03 . 2 . . . . 293 Val CG2 . 19297 1 205 . 1 1 33 33 VAL N N 15 122.919 0.047 . 1 . . . . 293 Val N . 19297 1 206 . 1 1 34 34 THR H H 1 7.484 0.01 . 1 . . . . 294 Thr H . 19297 1 207 . 1 1 34 34 THR C C 13 176.009 0.005 . 1 . . . . 294 Thr C . 19297 1 208 . 1 1 34 34 THR CA C 13 65.993 0.094 . 1 . . . . 294 Thr CA . 19297 1 209 . 1 1 34 34 THR CB C 13 68.59 0.164 . 1 . . . . 294 Thr CB . 19297 1 210 . 1 1 34 34 THR N N 15 114.775 0.05 . 1 . . . . 294 Thr N . 19297 1 211 . 1 1 35 35 ALA H H 1 7.941 0.006 . 1 . . . . 295 Ala H . 19297 1 212 . 1 1 35 35 ALA HA H 1 4.073 0.007 . 1 . . . . 295 Ala HA . 19297 1 213 . 1 1 35 35 ALA HB1 H 1 1.185 0.008 . 1 . . . . 295 Ala HB2 . 19297 1 214 . 1 1 35 35 ALA HB2 H 1 1.185 0.008 . 1 . . . . 295 Ala HB2 . 19297 1 215 . 1 1 35 35 ALA HB3 H 1 1.185 0.008 . 1 . . . . 295 Ala HB2 . 19297 1 216 . 1 1 35 35 ALA C C 13 181.974 0.036 . 1 . . . . 295 Ala C . 19297 1 217 . 1 1 35 35 ALA CA C 13 55.271 0.058 . 1 . . . . 295 Ala CA . 19297 1 218 . 1 1 35 35 ALA CB C 13 17.713 0.082 . 1 . . . . 295 Ala CB . 19297 1 219 . 1 1 35 35 ALA N N 15 124.636 0.047 . 1 . . . . 295 Ala N . 19297 1 220 . 1 1 36 36 CYS H H 1 7.809 0.006 . 1 . . . . 296 Cys H . 19297 1 221 . 1 1 36 36 CYS HA H 1 4.879 0.007 . 1 . . . . 296 Cys HA . 19297 1 222 . 1 1 36 36 CYS HB2 H 1 2.809 0.004 . 2 . . . . 296 Cys HB2 . 19297 1 223 . 1 1 36 36 CYS HB3 H 1 2.696 0.046 . 2 . . . . 296 Cys HB3 . 19297 1 224 . 1 1 36 36 CYS C C 13 177.431 0.009 . 1 . . . . 296 Cys C . 19297 1 225 . 1 1 36 36 CYS CA C 13 55.386 0.071 . 1 . . . . 296 Cys CA . 19297 1 226 . 1 1 36 36 CYS CB C 13 36.438 0.046 . 1 . . . . 296 Cys CB . 19297 1 227 . 1 1 36 36 CYS N N 15 112.44 0.047 . 1 . . . . 296 Cys N . 19297 1 228 . 1 1 37 37 GLN H H 1 7.957 0.012 . 1 . . . . 297 Gln H . 19297 1 229 . 1 1 37 37 GLN HA H 1 4.391 0.005 . 1 . . . . 297 Gln HA . 19297 1 230 . 1 1 37 37 GLN HB2 H 1 2.475 0.006 . 2 . . . . 297 Gln HB2 . 19297 1 231 . 1 1 37 37 GLN HB3 H 1 2.257 0.004 . 2 . . . . 297 Gln HB3 . 19297 1 232 . 1 1 37 37 GLN HG2 H 1 2.73 0.009 . 2 . . . . 297 Gln HG2 . 19297 1 233 . 1 1 37 37 GLN HG3 H 1 2.593 0.003 . 2 . . . . 297 Gln HG3 . 19297 1 234 . 1 1 37 37 GLN C C 13 180.592 0.009 . 1 . . . . 297 Gln C . 19297 1 235 . 1 1 37 37 GLN CA C 13 59.756 0.113 . 1 . . . . 297 Gln CA . 19297 1 236 . 1 1 37 37 GLN CB C 13 28.145 0.074 . 1 . . . . 297 Gln CB . 19297 1 237 . 1 1 37 37 GLN CG C 13 34.383 0.05 . 1 . . . . 297 Gln CG . 19297 1 238 . 1 1 37 37 GLN N N 15 122.831 0.047 . 1 . . . . 297 Gln N . 19297 1 239 . 1 1 38 38 GLU H H 1 8.402 0.006 . 1 . . . . 298 Glu H . 19297 1 240 . 1 1 38 38 GLU HA H 1 4.185 0.012 . 1 . . . . 298 Glu HA . 19297 1 241 . 1 1 38 38 GLU HB2 H 1 2.352 0.005 . 2 . . . . 298 Glu HB2 . 19297 1 242 . 1 1 38 38 GLU HB3 H 1 2.245 0.005 . 2 . . . . 298 Glu HB3 . 19297 1 243 . 1 1 38 38 GLU HG2 H 1 2.695 0.009 . 2 . . . . 298 Glu HG2 . 19297 1 244 . 1 1 38 38 GLU HG3 H 1 2.555 0.005 . 2 . . . . 298 Glu HG3 . 19297 1 245 . 1 1 38 38 GLU C C 13 178.237 0.005 . 1 . . . . 298 Glu C . 19297 1 246 . 1 1 38 38 GLU CA C 13 60.223 0.52 . 1 . . . . 298 Glu CA . 19297 1 247 . 1 1 38 38 GLU CB C 13 29.183 0.258 . 1 . . . . 298 Glu CB . 19297 1 248 . 1 1 38 38 GLU CG C 13 37.632 0.051 . 1 . . . . 298 Glu CG . 19297 1 249 . 1 1 38 38 GLU N N 15 120.013 0.047 . 1 . . . . 298 Glu N . 19297 1 250 . 1 1 39 39 VAL H H 1 7.228 0.009 . 1 . . . . 299 Val H . 19297 1 251 . 1 1 39 39 VAL HA H 1 4.773 0.000 . 1 . . . . 299 Val HA . 19297 1 252 . 1 1 39 39 VAL HB H 1 2.733 0.003 . 1 . . . . 299 Val HB . 19297 1 253 . 1 1 39 39 VAL HG11 H 1 1.308 0.005 . 2 . . . . 299 Val HG11 . 19297 1 254 . 1 1 39 39 VAL HG12 H 1 1.308 0.005 . 2 . . . . 299 Val HG11 . 19297 1 255 . 1 1 39 39 VAL HG13 H 1 1.308 0.005 . 2 . . . . 299 Val HG11 . 19297 1 256 . 1 1 39 39 VAL HG21 H 1 1.051 0.005 . 2 . . . . 299 Val HG21 . 19297 1 257 . 1 1 39 39 VAL HG22 H 1 1.051 0.005 . 2 . . . . 299 Val HG21 . 19297 1 258 . 1 1 39 39 VAL HG23 H 1 1.051 0.005 . 2 . . . . 299 Val HG21 . 19297 1 259 . 1 1 39 39 VAL C C 13 174.159 0.014 . 1 . . . . 299 Val C . 19297 1 260 . 1 1 39 39 VAL CA C 13 59.965 0.12 . 1 . . . . 299 Val CA . 19297 1 261 . 1 1 39 39 VAL CB C 13 30.328 0.174 . 1 . . . . 299 Val CB . 19297 1 262 . 1 1 39 39 VAL CG1 C 13 19.325 0.059 . 2 . . . . 299 Val CG1 . 19297 1 263 . 1 1 39 39 VAL CG2 C 13 25.036 9.901 . 2 . . . . 299 Val CG2 . 19297 1 264 . 1 1 39 39 VAL N N 15 109.71 0.047 . 1 . . . . 299 Val N . 19297 1 265 . 1 1 40 40 ARG H H 1 8.02 0.008 . 1 . . . . 300 Arg H . 19297 1 266 . 1 1 40 40 ARG HA H 1 4.021 0.005 . 1 . . . . 300 Arg HA . 19297 1 267 . 1 1 40 40 ARG HB2 H 1 2.003 0.003 . 2 . . . . 300 Arg HB2 . 19297 1 268 . 1 1 40 40 ARG HB3 H 1 2.044 0.000 . 2 . . . . 300 Arg HB3 . 19297 1 269 . 1 1 40 40 ARG HG2 H 1 1.674 0.004 . 1 . . . . 300 Arg HG2 . 19297 1 270 . 1 1 40 40 ARG HD2 H 1 3.294 0.003 . 1 . . . . 300 Arg HD2 . 19297 1 271 . 1 1 40 40 ARG C C 13 174.318 0.004 . 1 . . . . 300 Arg C . 19297 1 272 . 1 1 40 40 ARG CA C 13 56.96 0.058 . 1 . . . . 300 Arg CA . 19297 1 273 . 1 1 40 40 ARG CB C 13 26.434 0.299 . 1 . . . . 300 Arg CB . 19297 1 274 . 1 1 40 40 ARG CG C 13 27.756 0.075 . 1 . . . . 300 Arg CG . 19297 1 275 . 1 1 40 40 ARG CD C 13 43.542 0.052 . 1 . . . . 300 Arg CD . 19297 1 276 . 1 1 40 40 ARG N N 15 115.698 0.047 . 1 . . . . 300 Arg N . 19297 1 277 . 1 1 41 41 ALA H H 1 8.257 0.006 . 1 . . . . 301 Ala H . 19297 1 278 . 1 1 41 41 ALA HA H 1 4.996 0.018 . 1 . . . . 301 Ala HA . 19297 1 279 . 1 1 41 41 ALA HB1 H 1 1.65 0.003 . 1 . . . . 301 Ala HB2 . 19297 1 280 . 1 1 41 41 ALA HB2 H 1 1.65 0.003 . 1 . . . . 301 Ala HB2 . 19297 1 281 . 1 1 41 41 ALA HB3 H 1 1.65 0.003 . 1 . . . . 301 Ala HB2 . 19297 1 282 . 1 1 41 41 ALA C C 13 174.842 0.009 . 1 . . . . 301 Ala C . 19297 1 283 . 1 1 41 41 ALA CA C 13 49.984 0.072 . 1 . . . . 301 Ala CA . 19297 1 284 . 1 1 41 41 ALA CB C 13 24.594 0.116 . 1 . . . . 301 Ala CB . 19297 1 285 . 1 1 41 41 ALA N N 15 120.541 0.047 . 1 . . . . 301 Ala N . 19297 1 286 . 1 1 42 42 GLN H H 1 8.203 0.008 . 1 . . . . 302 Gln H . 19297 1 287 . 1 1 42 42 GLN HA H 1 5.124 0.013 . 1 . . . . 302 Gln HA . 19297 1 288 . 1 1 42 42 GLN HB2 H 1 2.008 0.004 . 2 . . . . 302 Gln HB2 . 19297 1 289 . 1 1 42 42 GLN HB3 H 1 2.189 0.005 . 2 . . . . 302 Gln HB3 . 19297 1 290 . 1 1 42 42 GLN HG2 H 1 2.697 0.002 . 2 . . . . 302 Gln HG2 . 19297 1 291 . 1 1 42 42 GLN HG3 H 1 2.406 0.008 . 2 . . . . 302 Gln HG3 . 19297 1 292 . 1 1 42 42 GLN C C 13 175.67 0.017 . 1 . . . . 302 Gln C . 19297 1 293 . 1 1 42 42 GLN CA C 13 54.121 0.067 . 1 . . . . 302 Gln CA . 19297 1 294 . 1 1 42 42 GLN CB C 13 33.835 0.051 . 1 . . . . 302 Gln CB . 19297 1 295 . 1 1 42 42 GLN CG C 13 34.968 0.041 . 1 . . . . 302 Gln CG . 19297 1 296 . 1 1 42 42 GLN N N 15 116.974 0.047 . 1 . . . . 302 Gln N . 19297 1 297 . 1 1 43 43 LEU H H 1 9.198 0.019 . 1 . . . . 303 Leu H . 19297 1 298 . 1 1 43 43 LEU HA H 1 5.025 0.007 . 1 . . . . 303 Leu HA . 19297 1 299 . 1 1 43 43 LEU HB2 H 1 1.676 0.003 . 2 . . . . 303 Leu HB2 . 19297 1 300 . 1 1 43 43 LEU HB3 H 1 1.089 0.000 . 2 . . . . 303 Leu HB3 . 19297 1 301 . 1 1 43 43 LEU HG H 1 0.284 0.005 . 1 . . . . 303 Leu HG . 19297 1 302 . 1 1 43 43 LEU HD11 H 1 1.221 0.006 . 1 . . . . 303 Leu HD11 . 19297 1 303 . 1 1 43 43 LEU HD12 H 1 1.221 0.006 . 1 . . . . 303 Leu HD11 . 19297 1 304 . 1 1 43 43 LEU HD13 H 1 1.221 0.006 . 1 . . . . 303 Leu HD11 . 19297 1 305 . 1 1 43 43 LEU C C 13 179.597 0.009 . 1 . . . . 303 Leu C . 19297 1 306 . 1 1 43 43 LEU CA C 13 57.774 0.101 . 1 . . . . 303 Leu CA . 19297 1 307 . 1 1 43 43 LEU CB C 13 42.937 0.129 . 1 . . . . 303 Leu CB . 19297 1 308 . 1 1 43 43 LEU CG C 13 28.312 0.083 . 1 . . . . 303 Leu CG . 19297 1 309 . 1 1 43 43 LEU CD1 C 13 24.888 0.105 . 2 . . . . 303 Leu CD1 . 19297 1 310 . 1 1 43 43 LEU CD2 C 13 24.042 0.000 . 2 . . . . 303 Leu CD2 . 19297 1 311 . 1 1 43 43 LEU N N 15 132.913 0.047 . 1 . . . . 303 Leu N . 19297 1 312 . 1 1 44 44 VAL H H 1 8.048 0.005 . 1 . . . . 304 Val H . 19297 1 313 . 1 1 44 44 VAL HA H 1 3.862 0.004 . 1 . . . . 304 Val HA . 19297 1 314 . 1 1 44 44 VAL HB H 1 2.203 0.002 . 1 . . . . 304 Val HB . 19297 1 315 . 1 1 44 44 VAL HG11 H 1 1.589 0.005 . 2 . . . . 304 Val HG11 . 19297 1 316 . 1 1 44 44 VAL HG12 H 1 1.589 0.005 . 2 . . . . 304 Val HG11 . 19297 1 317 . 1 1 44 44 VAL HG13 H 1 1.589 0.005 . 2 . . . . 304 Val HG11 . 19297 1 318 . 1 1 44 44 VAL HG21 H 1 1.198 0.006 . 2 . . . . 304 Val HG21 . 19297 1 319 . 1 1 44 44 VAL HG22 H 1 1.198 0.006 . 2 . . . . 304 Val HG21 . 19297 1 320 . 1 1 44 44 VAL HG23 H 1 1.198 0.006 . 2 . . . . 304 Val HG21 . 19297 1 321 . 1 1 44 44 VAL C C 13 173.19 0.005 . 1 . . . . 304 Val C . 19297 1 322 . 1 1 44 44 VAL CA C 13 65.311 0.042 . 1 . . . . 304 Val CA . 19297 1 323 . 1 1 44 44 VAL CB C 13 33.617 0.048 . 1 . . . . 304 Val CB . 19297 1 324 . 1 1 44 44 VAL CG1 C 13 19.678 0.035 . 2 . . . . 304 Val CG1 . 19297 1 325 . 1 1 44 44 VAL CG2 C 13 22.799 0.038 . 2 . . . . 304 Val CG2 . 19297 1 326 . 1 1 44 44 VAL N N 15 122.701 0.05 . 1 . . . . 304 Val N . 19297 1 327 . 1 1 45 45 VAL H H 1 7.178 0.007 . 1 . . . . 305 Val H . 19297 1 328 . 1 1 45 45 VAL HA H 1 4.371 0.023 . 1 . . . . 305 Val HA . 19297 1 329 . 1 1 45 45 VAL HB H 1 1.939 0.005 . 1 . . . . 305 Val HB . 19297 1 330 . 1 1 45 45 VAL HG11 H 1 1.253 0.002 . 2 . . . . 305 Val HG11 . 19297 1 331 . 1 1 45 45 VAL HG12 H 1 1.253 0.002 . 2 . . . . 305 Val HG11 . 19297 1 332 . 1 1 45 45 VAL HG13 H 1 1.253 0.002 . 2 . . . . 305 Val HG11 . 19297 1 333 . 1 1 45 45 VAL HG21 H 1 1.408 0.004 . 2 . . . . 305 Val HG21 . 19297 1 334 . 1 1 45 45 VAL HG22 H 1 1.408 0.004 . 2 . . . . 305 Val HG21 . 19297 1 335 . 1 1 45 45 VAL HG23 H 1 1.408 0.004 . 2 . . . . 305 Val HG21 . 19297 1 336 . 1 1 45 45 VAL C C 13 174.578 0.000 . 1 . . . . 305 Val C . 19297 1 337 . 1 1 45 45 VAL CA C 13 60.419 0.107 . 1 . . . . 305 Val CA . 19297 1 338 . 1 1 45 45 VAL CB C 13 33 0.221 . 1 . . . . 305 Val CB . 19297 1 339 . 1 1 45 45 VAL CG1 C 13 20.443 0.168 . 2 . . . . 305 Val CG1 . 19297 1 340 . 1 1 45 45 VAL CG2 C 13 22.903 0.059 . 2 . . . . 305 Val CG2 . 19297 1 341 . 1 1 45 45 VAL N N 15 127.938 0.047 . 1 . . . . 305 Val N . 19297 1 342 . 1 1 46 46 ILE HA H 1 3.742 0.007 . 1 . . . . 306 Ile HA . 19297 1 343 . 1 1 46 46 ILE HB H 1 1.813 0.004 . 1 . . . . 306 Ile HB . 19297 1 344 . 1 1 46 46 ILE HG12 H 1 0.909 0.005 . 1 . . . . 306 Ile HG12 . 19297 1 345 . 1 1 46 46 ILE HG21 H 1 1.079 0.002 . 1 . . . . 306 Ile HG21 . 19297 1 346 . 1 1 46 46 ILE HG22 H 1 1.079 0.002 . 1 . . . . 306 Ile HG21 . 19297 1 347 . 1 1 46 46 ILE HG23 H 1 1.079 0.002 . 1 . . . . 306 Ile HG21 . 19297 1 348 . 1 1 46 46 ILE HD11 H 1 1.339 0.002 . 1 . . . . 306 Ile HD11 . 19297 1 349 . 1 1 46 46 ILE HD12 H 1 1.339 0.002 . 1 . . . . 306 Ile HD11 . 19297 1 350 . 1 1 46 46 ILE HD13 H 1 1.339 0.002 . 1 . . . . 306 Ile HD11 . 19297 1 351 . 1 1 46 46 ILE C C 13 175.476 0.000 . 1 . . . . 306 Ile C . 19297 1 352 . 1 1 46 46 ILE CA C 13 61.318 0.052 . 1 . . . . 306 Ile CA . 19297 1 353 . 1 1 46 46 ILE CB C 13 37.77 0.066 . 1 . . . . 306 Ile CB . 19297 1 354 . 1 1 46 46 ILE CG1 C 13 28.41 0.048 . 1 . . . . 306 Ile CG1 . 19297 1 355 . 1 1 46 46 ILE CG2 C 13 18.975 0.041 . 1 . . . . 306 Ile CG2 . 19297 1 356 . 1 1 46 46 ILE CD1 C 13 15.03 0.027 . 1 . . . . 306 Ile CD1 . 19297 1 357 . 1 1 47 47 LYS H H 1 9.286 0.011 . 1 . . . . 307 Lys H . 19297 1 358 . 1 1 47 47 LYS HA H 1 4.49 0.012 . 1 . . . . 307 Lys HA . 19297 1 359 . 1 1 47 47 LYS HB2 H 1 1.995 0.007 . 2 . . . . 307 Lys HB2 . 19297 1 360 . 1 1 47 47 LYS HB3 H 1 2.023 0.000 . 2 . . . . 307 Lys HB3 . 19297 1 361 . 1 1 47 47 LYS HG2 H 1 1.418 0.123 . 1 . . . . 307 Lys HG2 . 19297 1 362 . 1 1 47 47 LYS HD2 H 1 1.509 0.000 . 1 . . . . 307 Lys HD2 . 19297 1 363 . 1 1 47 47 LYS HE2 H 1 2.743 0.005 . 1 . . . . 307 Lys HE2 . 19297 1 364 . 1 1 47 47 LYS C C 13 177.691 0.022 . 1 . . . . 307 Lys C . 19297 1 365 . 1 1 47 47 LYS CA C 13 55.222 0.056 . 1 . . . . 307 Lys CA . 19297 1 366 . 1 1 47 47 LYS CB C 13 35.142 0.047 . 1 . . . . 307 Lys CB . 19297 1 367 . 1 1 47 47 LYS CG C 13 24.777 0.107 . 1 . . . . 307 Lys CG . 19297 1 368 . 1 1 47 47 LYS CD C 13 28.437 0.000 . 1 . . . . 307 Lys CD . 19297 1 369 . 1 1 47 47 LYS CE C 13 42.249 0.126 . 1 . . . . 307 Lys CE . 19297 1 370 . 1 1 47 47 LYS N N 15 123.315 0.047 . 1 . . . . 307 Lys N . 19297 1 371 . 1 1 48 48 THR H H 1 7.655 0.008 . 1 . . . . 308 Thr H . 19297 1 372 . 1 1 48 48 THR HA H 1 5.293 0.01 . 1 . . . . 308 Thr HA . 19297 1 373 . 1 1 48 48 THR HB H 1 4.953 0.000 . 1 . . . . 308 Thr HB . 19297 1 374 . 1 1 48 48 THR C C 13 174.49 0.000 . 1 . . . . 308 Thr C . 19297 1 375 . 1 1 48 48 THR CA C 13 59.371 0.071 . 1 . . . . 308 Thr CA . 19297 1 376 . 1 1 48 48 THR CB C 13 73.684 0.101 . 1 . . . . 308 Thr CB . 19297 1 377 . 1 1 48 48 THR N N 15 107.024 0.047 . 1 . . . . 308 Thr N . 19297 1 378 . 1 1 49 49 ALA H H 1 9.312 0.004 . 1 . . . . 309 Ala H . 19297 1 379 . 1 1 49 49 ALA HA H 1 4.152 0.003 . 1 . . . . 309 Ala HA . 19297 1 380 . 1 1 49 49 ALA HB1 H 1 1.568 0.002 . 1 . . . . 309 Ala HB2 . 19297 1 381 . 1 1 49 49 ALA HB2 H 1 1.568 0.002 . 1 . . . . 309 Ala HB2 . 19297 1 382 . 1 1 49 49 ALA HB3 H 1 1.568 0.002 . 1 . . . . 309 Ala HB2 . 19297 1 383 . 1 1 49 49 ALA C C 13 180.037 0.009 . 1 . . . . 309 Ala C . 19297 1 384 . 1 1 49 49 ALA CA C 13 55.098 0.065 . 1 . . . . 309 Ala CA . 19297 1 385 . 1 1 49 49 ALA CB C 13 18.471 0.127 . 1 . . . . 309 Ala CB . 19297 1 386 . 1 1 49 49 ALA N N 15 125.212 0.052 . 1 . . . . 309 Ala N . 19297 1 387 . 1 1 50 50 GLU H H 1 9.059 0.007 . 1 . . . . 310 Glu H . 19297 1 388 . 1 1 50 50 GLU C C 13 179.333 0.009 . 1 . . . . 310 Glu C . 19297 1 389 . 1 1 50 50 GLU CA C 13 60.71 0.037 . 1 . . . . 310 Glu CA . 19297 1 390 . 1 1 50 50 GLU CB C 13 29.119 0.062 . 1 . . . . 310 Glu CB . 19297 1 391 . 1 1 50 50 GLU N N 15 117.679 0.047 . 1 . . . . 310 Glu N . 19297 1 392 . 1 1 51 51 GLU H H 1 8.261 0.007 . 1 . . . . 311 Glu H . 19297 1 393 . 1 1 51 51 GLU C C 13 177.488 0.013 . 1 . . . . 311 Glu C . 19297 1 394 . 1 1 51 51 GLU CA C 13 59.678 0.02 . 1 . . . . 311 Glu CA . 19297 1 395 . 1 1 51 51 GLU CB C 13 30.38 0.000 . 1 . . . . 311 Glu CB . 19297 1 396 . 1 1 51 51 GLU N N 15 123.447 0.047 . 1 . . . . 311 Glu N . 19297 1 397 . 1 1 52 52 GLN H H 1 7.835 0.004 . 1 . . . . 312 Gln H . 19297 1 398 . 1 1 52 52 GLN HA H 1 4.327 0.000 . 1 . . . . 312 Gln HA . 19297 1 399 . 1 1 52 52 GLN HG2 H 1 1.578 0.005 . 1 . . . . 312 Gln HG2 . 19297 1 400 . 1 1 52 52 GLN C C 13 176.982 0.009 . 1 . . . . 312 Gln C . 19297 1 401 . 1 1 52 52 GLN CA C 13 58.82 0.122 . 1 . . . . 312 Gln CA . 19297 1 402 . 1 1 52 52 GLN CB C 13 26.168 0.087 . 1 . . . . 312 Gln CB . 19297 1 403 . 1 1 52 52 GLN CG C 13 32.105 0.059 . 1 . . . . 312 Gln CG . 19297 1 404 . 1 1 52 52 GLN N N 15 121.273 0.000 . 1 . . . . 312 Gln N . 19297 1 405 . 1 1 53 53 ASN H H 1 8.257 0.008 . 1 . . . . 313 Asn H . 19297 1 406 . 1 1 53 53 ASN C C 13 177.272 0.035 . 1 . . . . 313 Asn C . 19297 1 407 . 1 1 53 53 ASN CA C 13 56.588 0.04 . 1 . . . . 313 Asn CA . 19297 1 408 . 1 1 53 53 ASN CB C 13 38.389 0.086 . 1 . . . . 313 Asn CB . 19297 1 409 . 1 1 53 53 ASN N N 15 117.107 0.047 . 1 . . . . 313 Asn N . 19297 1 410 . 1 1 54 54 PHE H H 1 7.794 0.008 . 1 . . . . 314 Phe H . 19297 1 411 . 1 1 54 54 PHE HA H 1 4.058 0.002 . 1 . . . . 314 Phe HA . 19297 1 412 . 1 1 54 54 PHE HB2 H 1 2.35 0.003 . 2 . . . . 314 Phe HB2 . 19297 1 413 . 1 1 54 54 PHE HB3 H 1 2.392 0.000 . 2 . . . . 314 Phe HB3 . 19297 1 414 . 1 1 54 54 PHE C C 13 177.166 0.009 . 1 . . . . 314 Phe C . 19297 1 415 . 1 1 54 54 PHE CA C 13 60.524 0.067 . 1 . . . . 314 Phe CA . 19297 1 416 . 1 1 54 54 PHE CB C 13 39.082 0.104 . 1 . . . . 314 Phe CB . 19297 1 417 . 1 1 54 54 PHE N N 15 120.497 0.047 . 1 . . . . 314 Phe N . 19297 1 418 . 1 1 55 55 LEU H H 1 8.071 0.008 . 1 . . . . 315 Leu H . 19297 1 419 . 1 1 55 55 LEU HA H 1 3.156 0.004 . 1 . . . . 315 Leu HA . 19297 1 420 . 1 1 55 55 LEU HB2 H 1 1.709 0.006 . 2 . . . . 315 Leu HB2 . 19297 1 421 . 1 1 55 55 LEU HB3 H 1 0.715 0.006 . 2 . . . . 315 Leu HB3 . 19297 1 422 . 1 1 55 55 LEU HG H 1 1.049 0.01 . 1 . . . . 315 Leu HG . 19297 1 423 . 1 1 55 55 LEU HD21 H 1 0.472 0.002 . 1 . . . . 315 Leu HD21 . 19297 1 424 . 1 1 55 55 LEU HD22 H 1 0.472 0.002 . 1 . . . . 315 Leu HD21 . 19297 1 425 . 1 1 55 55 LEU HD23 H 1 0.472 0.002 . 1 . . . . 315 Leu HD21 . 19297 1 426 . 1 1 55 55 LEU C C 13 179.104 0.009 . 1 . . . . 315 Leu C . 19297 1 427 . 1 1 55 55 LEU CA C 13 57.273 0.074 . 1 . . . . 315 Leu CA . 19297 1 428 . 1 1 55 55 LEU CB C 13 42.314 0.125 . 1 . . . . 315 Leu CB . 19297 1 429 . 1 1 55 55 LEU CG C 13 28.419 0.051 . 1 . . . . 315 Leu CG . 19297 1 430 . 1 1 55 55 LEU CD1 C 13 26.956 0.008 . 2 . . . . 315 Leu CD1 . 19297 1 431 . 1 1 55 55 LEU CD2 C 13 22.462 0.045 . 2 . . . . 315 Leu CD2 . 19297 1 432 . 1 1 55 55 LEU N N 15 119.969 0.047 . 1 . . . . 315 Leu N . 19297 1 433 . 1 1 56 56 GLN H H 1 8.818 0.32 . 1 . . . . 316 Gln H . 19297 1 434 . 1 1 56 56 GLN HA H 1 3.667 0.005 . 1 . . . . 316 Gln HA . 19297 1 435 . 1 1 56 56 GLN HB2 H 1 2.502 0.015 . 2 . . . . 316 Gln HB2 . 19297 1 436 . 1 1 56 56 GLN HB3 H 1 2.138 0.000 . 2 . . . . 316 Gln HB3 . 19297 1 437 . 1 1 56 56 GLN HG2 H 1 2.361 0.005 . 1 . . . . 316 Gln HG2 . 19297 1 438 . 1 1 56 56 GLN C C 13 179.139 0.044 . 1 . . . . 316 Gln C . 19297 1 439 . 1 1 56 56 GLN CA C 13 59.015 0.078 . 1 . . . . 316 Gln CA . 19297 1 440 . 1 1 56 56 GLN CB C 13 28.886 0.057 . 1 . . . . 316 Gln CB . 19297 1 441 . 1 1 56 56 GLN CG C 13 33.952 0.047 . 1 . . . . 316 Gln CG . 19297 1 442 . 1 1 56 56 GLN N N 15 122.253 0.28 . 1 . . . . 316 Gln N . 19297 1 443 . 1 1 57 57 LEU H H 1 7.716 0.008 . 1 . . . . 317 Leu H . 19297 1 444 . 1 1 57 57 LEU HA H 1 4.054 0.005 . 1 . . . . 317 Leu HA . 19297 1 445 . 1 1 57 57 LEU HB2 H 1 1.583 0.005 . 2 . . . . 317 Leu HB2 . 19297 1 446 . 1 1 57 57 LEU HB3 H 1 1.73 0.003 . 2 . . . . 317 Leu HB3 . 19297 1 447 . 1 1 57 57 LEU HD11 H 1 0.899 0.013 . 1 . . . . 317 Leu HD11 . 19297 1 448 . 1 1 57 57 LEU HD12 H 1 0.899 0.013 . 1 . . . . 317 Leu HD11 . 19297 1 449 . 1 1 57 57 LEU HD13 H 1 0.899 0.013 . 1 . . . . 317 Leu HD11 . 19297 1 450 . 1 1 57 57 LEU C C 13 179.201 0.000 . 1 . . . . 317 Leu C . 19297 1 451 . 1 1 57 57 LEU CA C 13 57.923 0.059 . 1 . . . . 317 Leu CA . 19297 1 452 . 1 1 57 57 LEU CB C 13 41.548 0.078 . 1 . . . . 317 Leu CB . 19297 1 453 . 1 1 57 57 LEU CG C 13 27.122 0.066 . 1 . . . . 317 Leu CG . 19297 1 454 . 1 1 57 57 LEU CD1 C 13 24.305 0.106 . 1 . . . . 317 Leu CD1 . 19297 1 455 . 1 1 57 57 LEU N N 15 119.837 0.047 . 1 . . . . 317 Leu N . 19297 1 456 . 1 1 58 58 GLN H H 1 7.632 0.006 . 1 . . . . 318 Gln H . 19297 1 457 . 1 1 58 58 GLN HA H 1 3.722 0.009 . 1 . . . . 318 Gln HA . 19297 1 458 . 1 1 58 58 GLN HB2 H 1 1.777 0.004 . 2 . . . . 318 Gln HB2 . 19297 1 459 . 1 1 58 58 GLN HB3 H 1 1.526 0.004 . 2 . . . . 318 Gln HB3 . 19297 1 460 . 1 1 58 58 GLN HG2 H 1 1.457 0.002 . 1 . . . . 318 Gln HG2 . 19297 1 461 . 1 1 58 58 GLN C C 13 179.483 0.008 . 1 . . . . 318 Gln C . 19297 1 462 . 1 1 58 58 GLN CA C 13 58.312 0.101 . 1 . . . . 318 Gln CA . 19297 1 463 . 1 1 58 58 GLN CB C 13 27.783 0.127 . 1 . . . . 318 Gln CB . 19297 1 464 . 1 1 58 58 GLN CG C 13 32.985 0.061 . 1 . . . . 318 Gln CG . 19297 1 465 . 1 1 58 58 GLN N N 15 116.402 0.047 . 1 . . . . 318 Gln N . 19297 1 466 . 1 1 59 59 THR H H 1 7.849 0.01 . 1 . . . . 319 Thr H . 19297 1 467 . 1 1 59 59 THR HA H 1 3.748 0.003 . 1 . . . . 319 Thr HA . 19297 1 468 . 1 1 59 59 THR HB H 1 3.657 0.000 . 1 . . . . 319 Thr HB . 19297 1 469 . 1 1 59 59 THR C C 13 176.903 0.009 . 1 . . . . 319 Thr C . 19297 1 470 . 1 1 59 59 THR CA C 13 65.445 0.149 . 1 . . . . 319 Thr CA . 19297 1 471 . 1 1 59 59 THR CB C 13 68.644 0.000 . 1 . . . . 319 Thr CB . 19297 1 472 . 1 1 59 59 THR N N 15 111.647 0.047 . 1 . . . . 319 Thr N . 19297 1 473 . 1 1 60 60 SER H H 1 8.204 0.009 . 1 . . . . 320 Ser H . 19297 1 474 . 1 1 60 60 SER HA H 1 4.326 0.002 . 1 . . . . 320 Ser HA . 19297 1 475 . 1 1 60 60 SER HB2 H 1 4.136 0.005 . 1 . . . . 320 Ser HB2 . 19297 1 476 . 1 1 60 60 SER C C 13 178.153 0.035 . 1 . . . . 320 Ser C . 19297 1 477 . 1 1 60 60 SER CA C 13 61.581 0.063 . 1 . . . . 320 Ser CA . 19297 1 478 . 1 1 60 60 SER CB C 13 63.125 0.055 . 1 . . . . 320 Ser CB . 19297 1 479 . 1 1 60 60 SER N N 15 118.736 0.047 . 1 . . . . 320 Ser N . 19297 1 480 . 1 1 61 61 ARG H H 1 8.104 0.006 . 1 . . . . 321 Arg H . 19297 1 481 . 1 1 61 61 ARG HA H 1 4.189 0.004 . 1 . . . . 321 Arg HA . 19297 1 482 . 1 1 61 61 ARG HB2 H 1 1.868 0.006 . 2 . . . . 321 Arg HB2 . 19297 1 483 . 1 1 61 61 ARG HB3 H 1 1.77 0.002 . 2 . . . . 321 Arg HB3 . 19297 1 484 . 1 1 61 61 ARG HG2 H 1 1.692 0.004 . 1 . . . . 321 Arg HG2 . 19297 1 485 . 1 1 61 61 ARG HD2 H 1 3.15 0.006 . 1 . . . . 321 Arg HD2 . 19297 1 486 . 1 1 61 61 ARG C C 13 177.563 0.000 . 1 . . . . 321 Arg C . 19297 1 487 . 1 1 61 61 ARG CA C 13 58.64 0.135 . 1 . . . . 321 Arg CA . 19297 1 488 . 1 1 61 61 ARG CB C 13 30.064 0.067 . 1 . . . . 321 Arg CB . 19297 1 489 . 1 1 61 61 ARG CG C 13 27.457 0.067 . 1 . . . . 321 Arg CG . 19297 1 490 . 1 1 61 61 ARG CD C 13 43.617 0.038 . 1 . . . . 321 Arg CD . 19297 1 491 . 1 1 61 61 ARG N N 15 121.334 0.047 . 1 . . . . 321 Arg N . 19297 1 492 . 1 1 62 62 SER H H 1 7.347 0.009 . 1 . . . . 322 Ser H . 19297 1 493 . 1 1 62 62 SER HA H 1 5.669 0.007 . 1 . . . . 322 Ser HA . 19297 1 494 . 1 1 62 62 SER HB2 H 1 3.978 0.007 . 1 . . . . 322 Ser HB2 . 19297 1 495 . 1 1 62 62 SER C C 13 173.935 0.000 . 1 . . . . 322 Ser C . 19297 1 496 . 1 1 62 62 SER CA C 13 58.529 0.089 . 1 . . . . 322 Ser CA . 19297 1 497 . 1 1 62 62 SER CB C 13 64.174 0.129 . 1 . . . . 322 Ser CB . 19297 1 498 . 1 1 62 62 SER N N 15 111.427 0.047 . 1 . . . . 322 Ser N . 19297 1 499 . 1 1 63 63 ASN H H 1 7.95 0.007 . 1 . . . . 323 Asn H . 19297 1 500 . 1 1 63 63 ASN HA H 1 4.319 0.006 . 1 . . . . 323 Asn HA . 19297 1 501 . 1 1 63 63 ASN HB2 H 1 3.074 0.015 . 2 . . . . 323 Asn HB2 . 19297 1 502 . 1 1 63 63 ASN HB3 H 1 2.709 0.003 . 2 . . . . 323 Asn HB3 . 19297 1 503 . 1 1 63 63 ASN C C 13 173.776 0.000 . 1 . . . . 323 Asn C . 19297 1 504 . 1 1 63 63 ASN CA C 13 54.278 0.073 . 1 . . . . 323 Asn CA . 19297 1 505 . 1 1 63 63 ASN CB C 13 37.579 0.038 . 1 . . . . 323 Asn CB . 19297 1 506 . 1 1 63 63 ASN N N 15 118.604 0.047 . 1 . . . . 323 Asn N . 19297 1 507 . 1 1 64 64 ARG H H 1 7.539 0.01 . 1 . . . . 324 Arg H . 19297 1 508 . 1 1 64 64 ARG HA H 1 4.439 0.006 . 1 . . . . 324 Arg HA . 19297 1 509 . 1 1 64 64 ARG HB2 H 1 1.302 0.022 . 1 . . . . 324 Arg HB2 . 19297 1 510 . 1 1 64 64 ARG HB3 H 1 1.244 0.007 . 1 . . . . 324 Arg HB3 . 19297 1 511 . 1 1 64 64 ARG HG2 H 1 0.935 0.006 . 1 . . . . 324 Arg HG2 . 19297 1 512 . 1 1 64 64 ARG HD2 H 1 2.318 0.004 . 2 . . . . 324 Arg HD2 . 19297 1 513 . 1 1 64 64 ARG HD3 H 1 1.868 0.007 . 2 . . . . 324 Arg HD3 . 19297 1 514 . 1 1 64 64 ARG C C 13 176.005 0.017 . 1 . . . . 324 Arg C . 19297 1 515 . 1 1 64 64 ARG CA C 13 55.127 0.085 . 1 . . . . 324 Arg CA . 19297 1 516 . 1 1 64 64 ARG CB C 13 32.411 0.106 . 1 . . . . 324 Arg CB . 19297 1 517 . 1 1 64 64 ARG CG C 13 26.364 0.065 . 1 . . . . 324 Arg CG . 19297 1 518 . 1 1 64 64 ARG CD C 13 43.256 0.167 . 1 . . . . 324 Arg CD . 19297 1 519 . 1 1 64 64 ARG N N 15 116.49 0.047 . 1 . . . . 324 Arg N . 19297 1 520 . 1 1 65 65 PHE H H 1 8.754 0.011 . 1 . . . . 325 Phe H . 19297 1 521 . 1 1 65 65 PHE HA H 1 5.153 0.016 . 1 . . . . 325 Phe HA . 19297 1 522 . 1 1 65 65 PHE HB2 H 1 3.123 0.037 . 2 . . . . 325 Phe HB2 . 19297 1 523 . 1 1 65 65 PHE HB3 H 1 3.047 0.004 . 2 . . . . 325 Phe HB3 . 19297 1 524 . 1 1 65 65 PHE C C 13 176.356 0.000 . 1 . . . . 325 Phe C . 19297 1 525 . 1 1 65 65 PHE CA C 13 56.78 0.067 . 1 . . . . 325 Phe CA . 19297 1 526 . 1 1 65 65 PHE CB C 13 38.511 0.079 . 1 . . . . 325 Phe CB . 19297 1 527 . 1 1 65 65 PHE N N 15 125.076 0.047 . 1 . . . . 325 Phe N . 19297 1 528 . 1 1 66 66 SER H H 1 7.502 0.007 . 1 . . . . 326 Ser H . 19297 1 529 . 1 1 66 66 SER HA H 1 5.363 0.008 . 1 . . . . 326 Ser HA . 19297 1 530 . 1 1 66 66 SER HB2 H 1 3.662 0.019 . 1 . . . . 326 Ser HB2 . 19297 1 531 . 1 1 66 66 SER C C 13 173.812 0.000 . 1 . . . . 326 Ser C . 19297 1 532 . 1 1 66 66 SER CA C 13 56.512 0.048 . 1 . . . . 326 Ser CA . 19297 1 533 . 1 1 66 66 SER CB C 13 67.37 0.157 . 1 . . . . 326 Ser CB . 19297 1 534 . 1 1 66 66 SER N N 15 113.805 0.047 . 1 . . . . 326 Ser N . 19297 1 535 . 1 1 67 67 TRP H H 1 9.988 0.012 . 1 . . . . 327 Trp H . 19297 1 536 . 1 1 67 67 TRP HA H 1 5.356 0.002 . 1 . . . . 327 Trp HA . 19297 1 537 . 1 1 67 67 TRP HB2 H 1 3.626 0.026 . 1 . . . . 327 Trp HB2 . 19297 1 538 . 1 1 67 67 TRP C C 13 175.339 0.014 . 1 . . . . 327 Trp C . 19297 1 539 . 1 1 67 67 TRP CA C 13 57.32 0.478 . 1 . . . . 327 Trp CA . 19297 1 540 . 1 1 67 67 TRP CB C 13 34.341 0.048 . 1 . . . . 327 Trp CB . 19297 1 541 . 1 1 67 67 TRP N N 15 124.946 0.053 . 1 . . . . 327 Trp N . 19297 1 542 . 1 1 68 68 MET H H 1 8.466 0.004 . 1 . . . . 328 Met H . 19297 1 543 . 1 1 68 68 MET HA H 1 5.42 0.009 . 1 . . . . 328 Met HA . 19297 1 544 . 1 1 68 68 MET HB2 H 1 2.314 0.005 . 2 . . . . 328 Met HB2 . 19297 1 545 . 1 1 68 68 MET HB3 H 1 1.974 0.006 . 2 . . . . 328 Met HB3 . 19297 1 546 . 1 1 68 68 MET HG2 H 1 2.178 0.009 . 2 . . . . 328 Met HG2 . 19297 1 547 . 1 1 68 68 MET HG3 H 1 2.049 0.005 . 2 . . . . 328 Met HG3 . 19297 1 548 . 1 1 68 68 MET C C 13 176.652 0.014 . 1 . . . . 328 Met C . 19297 1 549 . 1 1 68 68 MET CA C 13 53.413 0.06 . 1 . . . . 328 Met CA . 19297 1 550 . 1 1 68 68 MET CB C 13 38.015 0.057 . 1 . . . . 328 Met CB . 19297 1 551 . 1 1 68 68 MET CG C 13 30.864 0.094 . 1 . . . . 328 Met CG . 19297 1 552 . 1 1 68 68 MET N N 15 113.937 0.047 . 1 . . . . 328 Met N . 19297 1 553 . 1 1 69 69 GLY H H 1 9.974 0.009 . 1 . . . . 329 Gly H . 19297 1 554 . 1 1 69 69 GLY HA2 H 1 3.753 0.008 . 1 . . . . 329 Gly HA2 . 19297 1 555 . 1 1 69 69 GLY C C 13 173.377 0.245 . 1 . . . . 329 Gly C . 19297 1 556 . 1 1 69 69 GLY CA C 13 48.84 0.049 . 1 . . . . 329 Gly CA . 19297 1 557 . 1 1 69 69 GLY N N 15 112.178 0.05 . 1 . . . . 329 Gly N . 19297 1 558 . 1 1 70 70 LEU H H 1 8.45 0.006 . 1 . . . . 330 Leu H . 19297 1 559 . 1 1 70 70 LEU HA H 1 4.931 0.003 . 1 . . . . 330 Leu HA . 19297 1 560 . 1 1 70 70 LEU HB2 H 1 1.286 0.003 . 2 . . . . 330 Leu HB2 . 19297 1 561 . 1 1 70 70 LEU HB3 H 1 0.558 0.000 . 2 . . . . 330 Leu HB3 . 19297 1 562 . 1 1 70 70 LEU HG H 1 -0.527 3.541 . 1 . . . . 330 Leu HG . 19297 1 563 . 1 1 70 70 LEU HD11 H 1 -0.33 0.000 . 1 . . . . 330 Leu HD11 . 19297 1 564 . 1 1 70 70 LEU HD12 H 1 -0.33 0.000 . 1 . . . . 330 Leu HD11 . 19297 1 565 . 1 1 70 70 LEU HD13 H 1 -0.33 0.000 . 1 . . . . 330 Leu HD11 . 19297 1 566 . 1 1 70 70 LEU C C 13 173.759 0.000 . 1 . . . . 330 Leu C . 19297 1 567 . 1 1 70 70 LEU CA C 13 55.07 0.04 . 1 . . . . 330 Leu CA . 19297 1 568 . 1 1 70 70 LEU CB C 13 46.529 0.053 . 1 . . . . 330 Leu CB . 19297 1 569 . 1 1 70 70 LEU CG C 13 26.3 0.045 . 1 . . . . 330 Leu CG . 19297 1 570 . 1 1 70 70 LEU CD1 C 13 22.019 0.055 . 1 . . . . 330 Leu CD1 . 19297 1 571 . 1 1 70 70 LEU N N 15 128.336 0.05 . 1 . . . . 330 Leu N . 19297 1 572 . 1 1 71 71 SER H H 1 8.631 0.008 . 1 . . . . 331 Ser H . 19297 1 573 . 1 1 71 71 SER HA H 1 5.415 0.007 . 1 . . . . 331 Ser HA . 19297 1 574 . 1 1 71 71 SER HB2 H 1 3.734 0.002 . 2 . . . . 331 Ser HB2 . 19297 1 575 . 1 1 71 71 SER HB3 H 1 3.239 0.000 . 2 . . . . 331 Ser HB3 . 19297 1 576 . 1 1 71 71 SER C C 13 173.416 0.009 . 1 . . . . 331 Ser C . 19297 1 577 . 1 1 71 71 SER CA C 13 58.963 0.056 . 1 . . . . 331 Ser CA . 19297 1 578 . 1 1 71 71 SER CB C 13 68.014 0.152 . 1 . . . . 331 Ser CB . 19297 1 579 . 1 1 71 71 SER N N 15 120.629 0.047 . 1 . . . . 331 Ser N . 19297 1 580 . 1 1 72 72 ASP H H 1 8.047 0.008 . 1 . . . . 332 Asp H . 19297 1 581 . 1 1 72 72 ASP HA H 1 4.596 0.004 . 1 . . . . 332 Asp HA . 19297 1 582 . 1 1 72 72 ASP HB2 H 1 2.155 0.001 . 1 . . . . 332 Asp HB2 . 19297 1 583 . 1 1 72 72 ASP C C 13 176.048 0.018 . 1 . . . . 332 Asp C . 19297 1 584 . 1 1 72 72 ASP CA C 13 51.819 0.085 . 1 . . . . 332 Asp CA . 19297 1 585 . 1 1 72 72 ASP CB C 13 37.629 0.062 . 1 . . . . 332 Asp CB . 19297 1 586 . 1 1 72 72 ASP N N 15 123.843 0.047 . 1 . . . . 332 Asp N . 19297 1 587 . 1 1 73 73 LEU H H 1 6.718 0.017 . 1 . . . . 333 Leu H . 19297 1 588 . 1 1 73 73 LEU HA H 1 3.709 0.004 . 1 . . . . 333 Leu HA . 19297 1 589 . 1 1 73 73 LEU HB2 H 1 1.487 0.007 . 2 . . . . 333 Leu HB2 . 19297 1 590 . 1 1 73 73 LEU HB3 H 1 1.347 0.011 . 2 . . . . 333 Leu HB3 . 19297 1 591 . 1 1 73 73 LEU HG H 1 0.74 0.091 . 1 . . . . 333 Leu HG . 19297 1 592 . 1 1 73 73 LEU HD11 H 1 1.039 0.094 . 1 . . . . 333 Leu HD11 . 19297 1 593 . 1 1 73 73 LEU HD12 H 1 1.039 0.094 . 1 . . . . 333 Leu HD11 . 19297 1 594 . 1 1 73 73 LEU HD13 H 1 1.039 0.094 . 1 . . . . 333 Leu HD11 . 19297 1 595 . 1 1 73 73 LEU C C 13 178.783 0.004 . 1 . . . . 333 Leu C . 19297 1 596 . 1 1 73 73 LEU CA C 13 57.373 0.096 . 1 . . . . 333 Leu CA . 19297 1 597 . 1 1 73 73 LEU CB C 13 44.466 0.067 . 1 . . . . 333 Leu CB . 19297 1 598 . 1 1 73 73 LEU CG C 13 26.794 0.064 . 1 . . . . 333 Leu CG . 19297 1 599 . 1 1 73 73 LEU CD1 C 13 25.122 0.054 . 1 . . . . 333 Leu CD1 . 19297 1 600 . 1 1 73 73 LEU N N 15 119.396 0.047 . 1 . . . . 333 Leu N . 19297 1 601 . 1 1 74 74 ASN H H 1 7.918 0.011 . 1 . . . . 334 Asn H . 19297 1 602 . 1 1 74 74 ASN HA H 1 4.438 0.01 . 1 . . . . 334 Asn HA . 19297 1 603 . 1 1 74 74 ASN HB2 H 1 2.722 0.001 . 2 . . . . 334 Asn HB2 . 19297 1 604 . 1 1 74 74 ASN HB3 H 1 2.667 0.004 . 2 . . . . 334 Asn HB3 . 19297 1 605 . 1 1 74 74 ASN C C 13 175.503 0.026 . 1 . . . . 334 Asn C . 19297 1 606 . 1 1 74 74 ASN CA C 13 56.182 0.113 . 1 . . . . 334 Asn CA . 19297 1 607 . 1 1 74 74 ASN CB C 13 38.522 0.086 . 1 . . . . 334 Asn CB . 19297 1 608 . 1 1 74 74 ASN N N 15 115.654 0.047 . 1 . . . . 334 Asn N . 19297 1 609 . 1 1 75 75 GLN H H 1 7.823 0.012 . 1 . . . . 335 Gln H . 19297 1 610 . 1 1 75 75 GLN HA H 1 4.242 0.022 . 1 . . . . 335 Gln HA . 19297 1 611 . 1 1 75 75 GLN HB2 H 1 1.914 0.006 . 2 . . . . 335 Gln HB2 . 19297 1 612 . 1 1 75 75 GLN HB3 H 1 1.86 0.008 . 2 . . . . 335 Gln HB3 . 19297 1 613 . 1 1 75 75 GLN HG2 H 1 2.2 0.003 . 1 . . . . 335 Gln HG2 . 19297 1 614 . 1 1 75 75 GLN C C 13 172.394 0.009 . 1 . . . . 335 Gln C . 19297 1 615 . 1 1 75 75 GLN CA C 13 55.278 0.045 . 1 . . . . 335 Gln CA . 19297 1 616 . 1 1 75 75 GLN CB C 13 30.634 0.06 . 1 . . . . 335 Gln CB . 19297 1 617 . 1 1 75 75 GLN CG C 13 33.891 0.079 . 1 . . . . 335 Gln CG . 19297 1 618 . 1 1 75 75 GLN N N 15 120.673 0.047 . 1 . . . . 335 Gln N . 19297 1 619 . 1 1 76 76 GLU H H 1 8.159 0.01 . 1 . . . . 336 Glu H . 19297 1 620 . 1 1 76 76 GLU HA H 1 3.934 0.000 . 1 . . . . 336 Glu HA . 19297 1 621 . 1 1 76 76 GLU HB2 H 1 1.677 0.004 . 2 . . . . 336 Glu HB2 . 19297 1 622 . 1 1 76 76 GLU HB3 H 1 2.281 0.000 . 2 . . . . 336 Glu HB3 . 19297 1 623 . 1 1 76 76 GLU HG2 H 1 2.485 0.008 . 2 . . . . 336 Glu HG2 . 19297 1 624 . 1 1 76 76 GLU HG3 H 1 1.896 0.000 . 2 . . . . 336 Glu HG3 . 19297 1 625 . 1 1 76 76 GLU C C 13 178.259 0.008 . 1 . . . . 336 Glu C . 19297 1 626 . 1 1 76 76 GLU CA C 13 57.08 0.062 . 1 . . . . 336 Glu CA . 19297 1 627 . 1 1 76 76 GLU CB C 13 28.55 0.124 . 1 . . . . 336 Glu CB . 19297 1 628 . 1 1 76 76 GLU CG C 13 34.324 0.057 . 1 . . . . 336 Glu CG . 19297 1 629 . 1 1 76 76 GLU N N 15 128.202 0.047 . 1 . . . . 336 Glu N . 19297 1 630 . 1 1 77 77 GLY H H 1 10.987 0.014 . 1 . . . . 337 Gly H . 19297 1 631 . 1 1 77 77 GLY HA2 H 1 3.77 0.02 . 1 . . . . 337 Gly HA2 . 19297 1 632 . 1 1 77 77 GLY CA C 13 45.174 0.047 . 1 . . . . 337 Gly CA . 19297 1 633 . 1 1 77 77 GLY N N 15 120.765 0.052 . 1 . . . . 337 Gly N . 19297 1 634 . 1 1 78 78 THR H H 1 8.586 0.004 . 1 . . . . 338 Thr H . 19297 1 635 . 1 1 78 78 THR HA H 1 4.614 0.003 . 1 . . . . 338 Thr HA . 19297 1 636 . 1 1 78 78 THR HB H 1 4.181 0.005 . 1 . . . . 338 Thr HB . 19297 1 637 . 1 1 78 78 THR C C 13 172.443 0.013 . 1 . . . . 338 Thr C . 19297 1 638 . 1 1 78 78 THR CA C 13 61.822 0.085 . 1 . . . . 338 Thr CA . 19297 1 639 . 1 1 78 78 THR CB C 13 69.461 0.11 . 1 . . . . 338 Thr CB . 19297 1 640 . 1 1 78 78 THR N N 15 120.897 0.052 . 1 . . . . 338 Thr N . 19297 1 641 . 1 1 79 79 TRP H H 1 8.868 0.009 . 1 . . . . 339 Trp H . 19297 1 642 . 1 1 79 79 TRP HA H 1 4.261 0.002 . 1 . . . . 339 Trp HA . 19297 1 643 . 1 1 79 79 TRP HB2 H 1 3.23 0.008 . 2 . . . . 339 Trp HB2 . 19297 1 644 . 1 1 79 79 TRP HB3 H 1 3.006 0.003 . 2 . . . . 339 Trp HB3 . 19297 1 645 . 1 1 79 79 TRP C C 13 176.07 0.005 . 1 . . . . 339 Trp C . 19297 1 646 . 1 1 79 79 TRP CA C 13 57.915 0.068 . 1 . . . . 339 Trp CA . 19297 1 647 . 1 1 79 79 TRP CB C 13 29.582 0.061 . 1 . . . . 339 Trp CB . 19297 1 648 . 1 1 79 79 TRP N N 15 128.862 0.047 . 1 . . . . 339 Trp N . 19297 1 649 . 1 1 80 80 GLN H H 1 9.19 0.007 . 1 . . . . 340 Gln H . 19297 1 650 . 1 1 80 80 GLN HA H 1 5.001 0.013 . 1 . . . . 340 Gln HA . 19297 1 651 . 1 1 80 80 GLN HB2 H 1 2.137 0.006 . 2 . . . . 340 Gln HB2 . 19297 1 652 . 1 1 80 80 GLN HB3 H 1 1.978 0.006 . 2 . . . . 340 Gln HB3 . 19297 1 653 . 1 1 80 80 GLN HG2 H 1 2.522 0.004 . 2 . . . . 340 Gln HG2 . 19297 1 654 . 1 1 80 80 GLN HG3 H 1 2.251 0.029 . 2 . . . . 340 Gln HG3 . 19297 1 655 . 1 1 80 80 GLN C C 13 176 0.004 . 1 . . . . 340 Gln C . 19297 1 656 . 1 1 80 80 GLN CA C 13 54.672 0.039 . 1 . . . . 340 Gln CA . 19297 1 657 . 1 1 80 80 GLN CB C 13 33.943 0.082 . 1 . . . . 340 Gln CB . 19297 1 658 . 1 1 80 80 GLN CG C 13 34.235 0.066 . 1 . . . . 340 Gln CG . 19297 1 659 . 1 1 80 80 GLN N N 15 123.271 0.047 . 1 . . . . 340 Gln N . 19297 1 660 . 1 1 81 81 TRP H H 1 9.643 0.007 . 1 . . . . 341 Trp H . 19297 1 661 . 1 1 81 81 TRP HA H 1 5.929 0.003 . 1 . . . . 341 Trp HA . 19297 1 662 . 1 1 81 81 TRP HB2 H 1 3.972 0.003 . 2 . . . . 341 Trp HB2 . 19297 1 663 . 1 1 81 81 TRP HB3 H 1 3.59 0.003 . 2 . . . . 341 Trp HB3 . 19297 1 664 . 1 1 81 81 TRP C C 13 181.446 0.000 . 1 . . . . 341 Trp C . 19297 1 665 . 1 1 81 81 TRP CA C 13 57.412 0.272 . 1 . . . . 341 Trp CA . 19297 1 666 . 1 1 81 81 TRP CB C 13 34.001 0.853 . 1 . . . . 341 Trp CB . 19297 1 667 . 1 1 81 81 TRP N N 15 128.598 0.047 . 1 . . . . 341 Trp N . 19297 1 668 . 1 1 82 82 VAL H H 1 9.101 0.009 . 1 . . . . 342 Val H . 19297 1 669 . 1 1 82 82 VAL HA H 1 4.433 0.003 . 1 . . . . 342 Val HA . 19297 1 670 . 1 1 82 82 VAL HB H 1 2.599 0.003 . 1 . . . . 342 Val HB . 19297 1 671 . 1 1 82 82 VAL HG11 H 1 1.243 0.005 . 2 . . . . 342 Val HG11 . 19297 1 672 . 1 1 82 82 VAL HG12 H 1 1.243 0.005 . 2 . . . . 342 Val HG11 . 19297 1 673 . 1 1 82 82 VAL HG13 H 1 1.243 0.005 . 2 . . . . 342 Val HG11 . 19297 1 674 . 1 1 82 82 VAL HG21 H 1 1.31 0.002 . 2 . . . . 342 Val HG21 . 19297 1 675 . 1 1 82 82 VAL HG22 H 1 1.31 0.002 . 2 . . . . 342 Val HG21 . 19297 1 676 . 1 1 82 82 VAL HG23 H 1 1.31 0.002 . 2 . . . . 342 Val HG21 . 19297 1 677 . 1 1 82 82 VAL C C 13 176.357 0.026 . 1 . . . . 342 Val C . 19297 1 678 . 1 1 82 82 VAL CA C 13 64.572 0.084 . 1 . . . . 342 Val CA . 19297 1 679 . 1 1 82 82 VAL CB C 13 32.297 0.174 . 1 . . . . 342 Val CB . 19297 1 680 . 1 1 82 82 VAL CG1 C 13 20.57 0.046 . 2 . . . . 342 Val CG1 . 19297 1 681 . 1 1 82 82 VAL CG2 C 13 22.848 0.089 . 2 . . . . 342 Val CG2 . 19297 1 682 . 1 1 82 82 VAL N N 15 115.126 0.047 . 1 . . . . 342 Val N . 19297 1 683 . 1 1 83 83 ASP H H 1 7.45 0.009 . 1 . . . . 343 Asp H . 19297 1 684 . 1 1 83 83 ASP HA H 1 4.81 0.012 . 1 . . . . 343 Asp HA . 19297 1 685 . 1 1 83 83 ASP HB2 H 1 3.38 0.003 . 2 . . . . 343 Asp HB2 . 19297 1 686 . 1 1 83 83 ASP HB3 H 1 2.684 0.008 . 2 . . . . 343 Asp HB3 . 19297 1 687 . 1 1 83 83 ASP C C 13 176.991 0.018 . 1 . . . . 343 Asp C . 19297 1 688 . 1 1 83 83 ASP CA C 13 53.545 0.064 . 1 . . . . 343 Asp CA . 19297 1 689 . 1 1 83 83 ASP CB C 13 40.533 0.091 . 1 . . . . 343 Asp CB . 19297 1 690 . 1 1 83 83 ASP N N 15 117.899 0.047 . 1 . . . . 343 Asp N . 19297 1 691 . 1 1 84 84 GLY H H 1 8.646 0.006 . 1 . . . . 344 Gly H . 19297 1 692 . 1 1 84 84 GLY HA2 H 1 4.17 0.004 . 1 . . . . 344 Gly HA2 . 19297 1 693 . 1 1 84 84 GLY C C 13 174.463 0.009 . 1 . . . . 344 Gly C . 19297 1 694 . 1 1 84 84 GLY CA C 13 45.327 0.208 . 1 . . . . 344 Gly CA . 19297 1 695 . 1 1 84 84 GLY N N 15 109.052 0.05 . 1 . . . . 344 Gly N . 19297 1 696 . 1 1 85 85 SER H H 1 8.455 0.005 . 1 . . . . 345 Ser H . 19297 1 697 . 1 1 85 85 SER HA H 1 4.874 0.000 . 1 . . . . 345 Ser HA . 19297 1 698 . 1 1 85 85 SER HB2 H 1 4.276 0.008 . 2 . . . . 345 Ser HB2 . 19297 1 699 . 1 1 85 85 SER HB3 H 1 4.114 0.002 . 2 . . . . 345 Ser HB3 . 19297 1 700 . 1 1 85 85 SER C C 13 171.901 0.000 . 1 . . . . 345 Ser C . 19297 1 701 . 1 1 85 85 SER CA C 13 57.199 0.056 . 1 . . . . 345 Ser CA . 19297 1 702 . 1 1 85 85 SER CB C 13 63.32 0.08 . 1 . . . . 345 Ser CB . 19297 1 703 . 1 1 85 85 SER N N 15 119.222 0.05 . 1 . . . . 345 Ser N . 19297 1 704 . 1 1 86 86 PRO HA H 1 4.971 0.006 . 1 . . . . 346 Pro HA . 19297 1 705 . 1 1 86 86 PRO HB2 H 1 2.399 0.202 . 2 . . . . 346 Pro HB2 . 19297 1 706 . 1 1 86 86 PRO HB3 H 1 2.114 0.004 . 2 . . . . 346 Pro HB3 . 19297 1 707 . 1 1 86 86 PRO HG2 H 1 2.228 0.005 . 2 . . . . 346 Pro HG2 . 19297 1 708 . 1 1 86 86 PRO HG3 H 1 2.286 0.005 . 2 . . . . 346 Pro HG3 . 19297 1 709 . 1 1 86 86 PRO HD2 H 1 3.799 0.003 . 2 . . . . 346 Pro HD2 . 19297 1 710 . 1 1 86 86 PRO HD3 H 1 3.963 0.000 . 2 . . . . 346 Pro HD3 . 19297 1 711 . 1 1 86 86 PRO C C 13 177.545 0.000 . 1 . . . . 346 Pro C . 19297 1 712 . 1 1 86 86 PRO CA C 13 62.772 0.052 . 1 . . . . 346 Pro CA . 19297 1 713 . 1 1 86 86 PRO CB C 13 32.659 0.137 . 1 . . . . 346 Pro CB . 19297 1 714 . 1 1 86 86 PRO CG C 13 27.285 0.082 . 1 . . . . 346 Pro CG . 19297 1 715 . 1 1 86 86 PRO CD C 13 50.578 0.23 . 1 . . . . 346 Pro CD . 19297 1 716 . 1 1 87 87 LEU H H 1 8.008 0.008 . 1 . . . . 347 Leu H . 19297 1 717 . 1 1 87 87 LEU HA H 1 3.977 0.015 . 1 . . . . 347 Leu HA . 19297 1 718 . 1 1 87 87 LEU HB2 H 1 1.683 0.003 . 1 . . . . 347 Leu HB2 . 19297 1 719 . 1 1 87 87 LEU HG H 1 1.721 0.006 . 1 . . . . 347 Leu HG . 19297 1 720 . 1 1 87 87 LEU HD21 H 1 0.968 0.003 . 1 . . . . 347 Leu HD21 . 19297 1 721 . 1 1 87 87 LEU HD22 H 1 0.968 0.003 . 1 . . . . 347 Leu HD21 . 19297 1 722 . 1 1 87 87 LEU HD23 H 1 0.968 0.003 . 1 . . . . 347 Leu HD21 . 19297 1 723 . 1 1 87 87 LEU C C 13 176.753 0.009 . 1 . . . . 347 Leu C . 19297 1 724 . 1 1 87 87 LEU CA C 13 55.109 0.245 . 1 . . . . 347 Leu CA . 19297 1 725 . 1 1 87 87 LEU CB C 13 43.47 0.27 . 1 . . . . 347 Leu CB . 19297 1 726 . 1 1 87 87 LEU CG C 13 27.164 0.339 . 1 . . . . 347 Leu CG . 19297 1 727 . 1 1 87 87 LEU CD1 C 13 25.246 0.03 . 2 . . . . 347 Leu CD1 . 19297 1 728 . 1 1 87 87 LEU CD2 C 13 23.703 0.087 . 2 . . . . 347 Leu CD2 . 19297 1 729 . 1 1 87 87 LEU N N 15 121.642 0.047 . 1 . . . . 347 Leu N . 19297 1 730 . 1 1 88 88 SER H H 1 9.072 0.01 . 1 . . . . 348 Ser H . 19297 1 731 . 1 1 88 88 SER HA H 1 5.178 0.001 . 1 . . . . 348 Ser HA . 19297 1 732 . 1 1 88 88 SER HB2 H 1 3.141 0.000 . 2 . . . . 348 Ser HB2 . 19297 1 733 . 1 1 88 88 SER HB3 H 1 3.032 0.000 . 2 . . . . 348 Ser HB3 . 19297 1 734 . 1 1 88 88 SER C C 13 174.877 0.000 . 1 . . . . 348 Ser C . 19297 1 735 . 1 1 88 88 SER CA C 13 56.829 0.063 . 1 . . . . 348 Ser CA . 19297 1 736 . 1 1 88 88 SER CB C 13 63.841 0.102 . 1 . . . . 348 Ser CB . 19297 1 737 . 1 1 88 88 SER N N 15 127.101 0.047 . 1 . . . . 348 Ser N . 19297 1 738 . 1 1 90 90 SER H H 1 7.802 0.014 . 1 . . . . 350 Ser H . 19297 1 739 . 1 1 90 90 SER HA H 1 4.39 0.007 . 1 . . . . 350 Ser HA . 19297 1 740 . 1 1 90 90 SER HB2 H 1 4.039 0.003 . 1 . . . . 350 Ser HB2 . 19297 1 741 . 1 1 90 90 SER C C 13 177.219 0.000 . 1 . . . . 350 Ser C . 19297 1 742 . 1 1 90 90 SER CA C 13 60.862 0.161 . 1 . . . . 350 Ser CA . 19297 1 743 . 1 1 90 90 SER CB C 13 63.032 0.067 . 1 . . . . 350 Ser CB . 19297 1 744 . 1 1 90 90 SER N N 15 119.946 0.065 . 1 . . . . 350 Ser N . 19297 1 745 . 1 1 91 91 PHE H H 1 8.331 0.006 . 1 . . . . 351 Phe H . 19297 1 746 . 1 1 91 91 PHE HA H 1 4.589 0.004 . 1 . . . . 351 Phe HA . 19297 1 747 . 1 1 91 91 PHE HB2 H 1 3.524 0.008 . 2 . . . . 351 Phe HB2 . 19297 1 748 . 1 1 91 91 PHE HB3 H 1 3.85 0.004 . 2 . . . . 351 Phe HB3 . 19297 1 749 . 1 1 91 91 PHE C C 13 175.471 0.014 . 1 . . . . 351 Phe C . 19297 1 750 . 1 1 91 91 PHE CA C 13 57.387 0.06 . 1 . . . . 351 Phe CA . 19297 1 751 . 1 1 91 91 PHE CB C 13 39.1 0.048 . 1 . . . . 351 Phe CB . 19297 1 752 . 1 1 91 91 PHE N N 15 120.532 0.05 . 1 . . . . 351 Phe N . 19297 1 753 . 1 1 92 92 GLN H H 1 7.544 0.006 . 1 . . . . 352 Gln H . 19297 1 754 . 1 1 92 92 GLN HA H 1 4.232 0.01 . 1 . . . . 352 Gln HA . 19297 1 755 . 1 1 92 92 GLN HB2 H 1 2.316 0.007 . 2 . . . . 352 Gln HB2 . 19297 1 756 . 1 1 92 92 GLN HB3 H 1 2.236 0.003 . 2 . . . . 352 Gln HB3 . 19297 1 757 . 1 1 92 92 GLN HG2 H 1 2.614 0.003 . 2 . . . . 352 Gln HG2 . 19297 1 758 . 1 1 92 92 GLN HG3 H 1 2.411 0.01 . 2 . . . . 352 Gln HG3 . 19297 1 759 . 1 1 92 92 GLN C C 13 177.233 0.004 . 1 . . . . 352 Gln C . 19297 1 760 . 1 1 92 92 GLN CA C 13 59.06 0.459 . 1 . . . . 352 Gln CA . 19297 1 761 . 1 1 92 92 GLN CB C 13 29.848 0.635 . 1 . . . . 352 Gln CB . 19297 1 762 . 1 1 92 92 GLN CG C 13 36.927 0.051 . 1 . . . . 352 Gln CG . 19297 1 763 . 1 1 92 92 GLN N N 15 117.657 0.047 . 1 . . . . 352 Gln N . 19297 1 764 . 1 1 93 93 ARG H H 1 7.064 0.008 . 1 . . . . 353 Arg H . 19297 1 765 . 1 1 93 93 ARG HA H 1 4.161 0.036 . 1 . . . . 353 Arg HA . 19297 1 766 . 1 1 93 93 ARG HB2 H 1 1.586 0.01 . 2 . . . . 353 Arg HB2 . 19297 1 767 . 1 1 93 93 ARG HB3 H 1 1.543 0.002 . 2 . . . . 353 Arg HB3 . 19297 1 768 . 1 1 93 93 ARG HG2 H 1 0.936 0.009 . 1 . . . . 353 Arg HG2 . 19297 1 769 . 1 1 93 93 ARG HD2 H 1 2.918 0.004 . 1 . . . . 353 Arg HD2 . 19297 1 770 . 1 1 93 93 ARG C C 13 175.841 0.022 . 1 . . . . 353 Arg C . 19297 1 771 . 1 1 93 93 ARG CA C 13 56.442 0.081 . 1 . . . . 353 Arg CA . 19297 1 772 . 1 1 93 93 ARG CB C 13 29.241 0.083 . 1 . . . . 353 Arg CB . 19297 1 773 . 1 1 93 93 ARG CG C 13 24.351 0.059 . 1 . . . . 353 Arg CG . 19297 1 774 . 1 1 93 93 ARG CD C 13 43.446 0.057 . 1 . . . . 353 Arg CD . 19297 1 775 . 1 1 93 93 ARG N N 15 113.519 0.047 . 1 . . . . 353 Arg N . 19297 1 776 . 1 1 94 94 TYR H H 1 6.827 0.011 . 1 . . . . 354 Tyr H . 19297 1 777 . 1 1 94 94 TYR HA H 1 4.122 0.002 . 1 . . . . 354 Tyr HA . 19297 1 778 . 1 1 94 94 TYR HB2 H 1 1.428 0.001 . 2 . . . . 354 Tyr HB2 . 19297 1 779 . 1 1 94 94 TYR HB3 H 1 0.335 0.002 . 2 . . . . 354 Tyr HB3 . 19297 1 780 . 1 1 94 94 TYR C C 13 175.982 0.013 . 1 . . . . 354 Tyr C . 19297 1 781 . 1 1 94 94 TYR CA C 13 58.365 0.073 . 1 . . . . 354 Tyr CA . 19297 1 782 . 1 1 94 94 TYR CB C 13 34.909 0.073 . 1 . . . . 354 Tyr CB . 19297 1 783 . 1 1 94 94 TYR N N 15 118.274 0.047 . 1 . . . . 354 Tyr N . 19297 1 784 . 1 1 95 95 TRP H H 1 6.508 0.013 . 1 . . . . 355 Trp H . 19297 1 785 . 1 1 95 95 TRP HA H 1 4.492 0.031 . 1 . . . . 355 Trp HA . 19297 1 786 . 1 1 95 95 TRP HB2 H 1 3.262 0.006 . 2 . . . . 355 Trp HB2 . 19297 1 787 . 1 1 95 95 TRP HB3 H 1 2.895 0.004 . 2 . . . . 355 Trp HB3 . 19297 1 788 . 1 1 95 95 TRP C C 13 177.704 0.009 . 1 . . . . 355 Trp C . 19297 1 789 . 1 1 95 95 TRP CA C 13 57.774 0.105 . 1 . . . . 355 Trp CA . 19297 1 790 . 1 1 95 95 TRP CB C 13 30.604 0.076 . 1 . . . . 355 Trp CB . 19297 1 791 . 1 1 95 95 TRP N N 15 117.965 0.047 . 1 . . . . 355 Trp N . 19297 1 792 . 1 1 96 96 ASN H H 1 9.995 0.014 . 1 . . . . 356 Asn H . 19297 1 793 . 1 1 96 96 ASN HB2 H 1 3.117 0.000 . 1 . . . . 356 Asn HB2 . 19297 1 794 . 1 1 96 96 ASN C C 13 175.538 0.000 . 1 . . . . 356 Asn C . 19297 1 795 . 1 1 96 96 ASN CA C 13 53.208 0.198 . 1 . . . . 356 Asn CA . 19297 1 796 . 1 1 96 96 ASN CB C 13 39.19 0.097 . 1 . . . . 356 Asn CB . 19297 1 797 . 1 1 96 96 ASN N N 15 123.051 0.047 . 1 . . . . 356 Asn N . 19297 1 798 . 1 1 97 97 SER H H 1 8.597 0.009 . 1 . . . . 357 Ser H . 19297 1 799 . 1 1 97 97 SER HA H 1 4.338 0.000 . 1 . . . . 357 Ser HA . 19297 1 800 . 1 1 97 97 SER HB2 H 1 3.975 0.006 . 1 . . . . 357 Ser HB2 . 19297 1 801 . 1 1 97 97 SER C C 13 175.626 0.000 . 1 . . . . 357 Ser C . 19297 1 802 . 1 1 97 97 SER CA C 13 60.527 0.042 . 1 . . . . 357 Ser CA . 19297 1 803 . 1 1 97 97 SER CB C 13 63.047 0.074 . 1 . . . . 357 Ser CB . 19297 1 804 . 1 1 97 97 SER N N 15 114.278 0.047 . 1 . . . . 357 Ser N . 19297 1 805 . 1 1 98 98 GLY C C 13 173.345 0.000 . 1 . . . . 358 Gly C . 19297 1 806 . 1 1 98 98 GLY CA C 13 45.724 0.052 . 1 . . . . 358 Gly CA . 19297 1 807 . 1 1 99 99 GLU H H 1 8.329 0.01 . 1 . . . . 359 Glu H . 19297 1 808 . 1 1 99 99 GLU C C 13 173.944 0.000 . 1 . . . . 359 Glu C . 19297 1 809 . 1 1 99 99 GLU CA C 13 52.557 0.000 . 1 . . . . 359 Glu CA . 19297 1 810 . 1 1 99 99 GLU CB C 13 29.617 0.000 . 1 . . . . 359 Glu CB . 19297 1 811 . 1 1 99 99 GLU N N 15 118.916 0.052 . 1 . . . . 359 Glu N . 19297 1 812 . 1 1 102 102 ASN CA C 13 54.688 0.000 . 1 . . . . 362 Asn CA . 19297 1 813 . 1 1 103 103 SER H H 1 7.686 0.009 . 1 . . . . 363 Ser H . 19297 1 814 . 1 1 103 103 SER HA H 1 4.131 0.002 . 1 . . . . 363 Ser HA . 19297 1 815 . 1 1 103 103 SER HB2 H 1 3.63 0.003 . 1 . . . . 363 Ser HB2 . 19297 1 816 . 1 1 103 103 SER C C 13 174.631 0.000 . 1 . . . . 363 Ser C . 19297 1 817 . 1 1 103 103 SER CA C 13 59.519 0.123 . 1 . . . . 363 Ser CA . 19297 1 818 . 1 1 103 103 SER CB C 13 62.263 0.051 . 1 . . . . 363 Ser CB . 19297 1 819 . 1 1 103 103 SER N N 15 114.038 0.06 . 1 . . . . 363 Ser N . 19297 1 820 . 1 1 104 104 GLY H H 1 8.685 0.009 . 1 . . . . 364 Gly H . 19297 1 821 . 1 1 104 104 GLY HA2 H 1 3.971 0.007 . 1 . . . . 364 Gly HA2 . 19297 1 822 . 1 1 104 104 GLY C C 13 175.084 0.022 . 1 . . . . 364 Gly C . 19297 1 823 . 1 1 104 104 GLY CA C 13 46.822 0.18 . 1 . . . . 364 Gly CA . 19297 1 824 . 1 1 104 104 GLY N N 15 118.089 0.05 . 1 . . . . 364 Gly N . 19297 1 825 . 1 1 105 105 ASN H H 1 7.714 0.008 . 1 . . . . 365 Asn H . 19297 1 826 . 1 1 105 105 ASN HA H 1 4.045 0.000 . 1 . . . . 365 Asn HA . 19297 1 827 . 1 1 105 105 ASN HB2 H 1 2.656 0.002 . 2 . . . . 365 Asn HB2 . 19297 1 828 . 1 1 105 105 ASN HB3 H 1 2.609 0.000 . 2 . . . . 365 Asn HB3 . 19297 1 829 . 1 1 105 105 ASN C C 13 173.529 0.018 . 1 . . . . 365 Asn C . 19297 1 830 . 1 1 105 105 ASN CA C 13 55.363 0.136 . 1 . . . . 365 Asn CA . 19297 1 831 . 1 1 105 105 ASN CB C 13 36.759 0.051 . 1 . . . . 365 Asn CB . 19297 1 832 . 1 1 105 105 ASN N N 15 114.478 0.05 . 1 . . . . 365 Asn N . 19297 1 833 . 1 1 106 106 GLU H H 1 7.708 0.011 . 1 . . . . 366 Glu H . 19297 1 834 . 1 1 106 106 GLU HA H 1 4.11 0.015 . 1 . . . . 366 Glu HA . 19297 1 835 . 1 1 106 106 GLU HB2 H 1 2.173 0.1 . 1 . . . . 366 Glu HB2 . 19297 1 836 . 1 1 106 106 GLU HG2 H 1 2.5 0.001 . 2 . . . . 366 Glu HG2 . 19297 1 837 . 1 1 106 106 GLU HG3 H 1 2.011 0.004 . 2 . . . . 366 Glu HG3 . 19297 1 838 . 1 1 106 106 GLU C C 13 177.215 0.004 . 1 . . . . 366 Glu C . 19297 1 839 . 1 1 106 106 GLU CA C 13 56.092 0.074 . 1 . . . . 366 Glu CA . 19297 1 840 . 1 1 106 106 GLU CB C 13 31.735 0.071 . 1 . . . . 366 Glu CB . 19297 1 841 . 1 1 106 106 GLU CG C 13 37.36 0.053 . 1 . . . . 366 Glu CG . 19297 1 842 . 1 1 106 106 GLU N N 15 123.306 0.05 . 1 . . . . 366 Glu N . 19297 1 843 . 1 1 107 107 ASP H H 1 8.078 0.008 . 1 . . . . 367 Asp H . 19297 1 844 . 1 1 107 107 ASP HA H 1 5.499 1.417 . 1 . . . . 367 Asp HA . 19297 1 845 . 1 1 107 107 ASP HB2 H 1 2.787 0.004 . 2 . . . . 367 Asp HB2 . 19297 1 846 . 1 1 107 107 ASP HB3 H 1 2.656 0.011 . 2 . . . . 367 Asp HB3 . 19297 1 847 . 1 1 107 107 ASP C C 13 174.075 0.018 . 1 . . . . 367 Asp C . 19297 1 848 . 1 1 107 107 ASP CA C 13 51.465 0.027 . 1 . . . . 367 Asp CA . 19297 1 849 . 1 1 107 107 ASP CB C 13 41.554 0.081 . 1 . . . . 367 Asp CB . 19297 1 850 . 1 1 107 107 ASP N N 15 125.153 0.047 . 1 . . . . 367 Asp N . 19297 1 851 . 1 1 108 108 CYS H H 1 8.204 0.007 . 1 . . . . 368 Cys H . 19297 1 852 . 1 1 108 108 CYS HB2 H 1 2.466 0.008 . 2 . . . . 368 Cys HB2 . 19297 1 853 . 1 1 108 108 CYS HB3 H 1 2.049 0.006 . 2 . . . . 368 Cys HB3 . 19297 1 854 . 1 1 108 108 CYS C C 13 172.54 0.005 . 1 . . . . 368 Cys C . 19297 1 855 . 1 1 108 108 CYS CA C 13 59.357 0.059 . 1 . . . . 368 Cys CA . 19297 1 856 . 1 1 108 108 CYS CB C 13 49.141 0.059 . 1 . . . . 368 Cys CB . 19297 1 857 . 1 1 108 108 CYS N N 15 116.468 0.047 . 1 . . . . 368 Cys N . 19297 1 858 . 1 1 109 109 ALA H H 1 8.168 0.009 . 1 . . . . 369 Ala H . 19297 1 859 . 1 1 109 109 ALA HA H 1 5.54 0.005 . 1 . . . . 369 Ala HA . 19297 1 860 . 1 1 109 109 ALA HB1 H 1 1.167 0.003 . 1 . . . . 369 Ala HB2 . 19297 1 861 . 1 1 109 109 ALA HB2 H 1 1.167 0.003 . 1 . . . . 369 Ala HB2 . 19297 1 862 . 1 1 109 109 ALA HB3 H 1 1.167 0.003 . 1 . . . . 369 Ala HB2 . 19297 1 863 . 1 1 109 109 ALA C C 13 174.824 0.009 . 1 . . . . 369 Ala C . 19297 1 864 . 1 1 109 109 ALA CA C 13 52.054 0.05 . 1 . . . . 369 Ala CA . 19297 1 865 . 1 1 109 109 ALA CB C 13 21.436 0.058 . 1 . . . . 369 Ala CB . 19297 1 866 . 1 1 109 109 ALA N N 15 126.529 0.047 . 1 . . . . 369 Ala N . 19297 1 867 . 1 1 110 110 GLU H H 1 9.231 0.015 . 1 . . . . 370 Glu H . 19297 1 868 . 1 1 110 110 GLU HA H 1 5.67 0.026 . 1 . . . . 370 Glu HA . 19297 1 869 . 1 1 110 110 GLU HB2 H 1 1.704 0.006 . 2 . . . . 370 Glu HB2 . 19297 1 870 . 1 1 110 110 GLU HB3 H 1 1.768 0.001 . 2 . . . . 370 Glu HB3 . 19297 1 871 . 1 1 110 110 GLU HG2 H 1 2.45 0.004 . 2 . . . . 370 Glu HG2 . 19297 1 872 . 1 1 110 110 GLU HG3 H 1 2.06 0.004 . 2 . . . . 370 Glu HG3 . 19297 1 873 . 1 1 110 110 GLU C C 13 175.586 0.013 . 1 . . . . 370 Glu C . 19297 1 874 . 1 1 110 110 GLU CA C 13 52.393 0.051 . 1 . . . . 370 Glu CA . 19297 1 875 . 1 1 110 110 GLU CB C 13 33.544 0.128 . 1 . . . . 370 Glu CB . 19297 1 876 . 1 1 110 110 GLU CG C 13 35.202 0.054 . 1 . . . . 370 Glu CG . 19297 1 877 . 1 1 110 110 GLU N N 15 116.975 0.047 . 1 . . . . 370 Glu N . 19297 1 878 . 1 1 111 111 PHE H H 1 9.455 0.012 . 1 . . . . 371 Phe H . 19297 1 879 . 1 1 111 111 PHE HA H 1 4.046 0.000 . 1 . . . . 371 Phe HA . 19297 1 880 . 1 1 111 111 PHE HB2 H 1 2.282 0.004 . 2 . . . . 371 Phe HB2 . 19297 1 881 . 1 1 111 111 PHE HB3 H 1 2.231 0.000 . 2 . . . . 371 Phe HB3 . 19297 1 882 . 1 1 111 111 PHE C C 13 175.74 0.009 . 1 . . . . 371 Phe C . 19297 1 883 . 1 1 111 111 PHE CA C 13 59.136 0.132 . 1 . . . . 371 Phe CA . 19297 1 884 . 1 1 111 111 PHE CB C 13 41.069 0.05 . 1 . . . . 371 Phe CB . 19297 1 885 . 1 1 111 111 PHE N N 15 121.069 0.047 . 1 . . . . 371 Phe N . 19297 1 886 . 1 1 112 112 SER H H 1 8.797 0.01 . 1 . . . . 372 Ser H . 19297 1 887 . 1 1 112 112 SER C C 13 174.697 0.022 . 1 . . . . 372 Ser C . 19297 1 888 . 1 1 112 112 SER CA C 13 56.416 0.068 . 1 . . . . 372 Ser CA . 19297 1 889 . 1 1 112 112 SER CB C 13 64.659 0.016 . 1 . . . . 372 Ser CB . 19297 1 890 . 1 1 112 112 SER N N 15 117.019 0.047 . 1 . . . . 372 Ser N . 19297 1 891 . 1 1 113 113 GLY H H 1 8.658 0.011 . 1 . . . . 373 Gly H . 19297 1 892 . 1 1 113 113 GLY C C 13 174.886 0.000 . 1 . . . . 373 Gly C . 19297 1 893 . 1 1 113 113 GLY CA C 13 47.294 0.038 . 1 . . . . 373 Gly CA . 19297 1 894 . 1 1 113 113 GLY N N 15 114.907 0.05 . 1 . . . . 373 Gly N . 19297 1 895 . 1 1 114 114 SER C C 13 173.838 0.000 . 1 . . . . 374 Ser C . 19297 1 896 . 1 1 114 114 SER CA C 13 58.728 0.000 . 1 . . . . 374 Ser CA . 19297 1 897 . 1 1 114 114 SER CB C 13 64.316 0.000 . 1 . . . . 374 Ser CB . 19297 1 898 . 1 1 115 115 GLY H H 1 7.656 0.006 . 1 . . . . 375 Gly H . 19297 1 899 . 1 1 115 115 GLY C C 13 172.851 0.017 . 1 . . . . 375 Gly C . 19297 1 900 . 1 1 115 115 GLY CA C 13 46.609 0.103 . 1 . . . . 375 Gly CA . 19297 1 901 . 1 1 115 115 GLY N N 15 113.589 0.052 . 1 . . . . 375 Gly N . 19297 1 902 . 1 1 116 116 TRP H H 1 8.441 0.01 . 1 . . . . 376 Trp H . 19297 1 903 . 1 1 116 116 TRP HA H 1 6.007 0.006 . 1 . . . . 376 Trp HA . 19297 1 904 . 1 1 116 116 TRP HB2 H 1 2.706 0.002 . 2 . . . . 376 Trp HB2 . 19297 1 905 . 1 1 116 116 TRP HB3 H 1 2.552 0.011 . 2 . . . . 376 Trp HB3 . 19297 1 906 . 1 1 116 116 TRP C C 13 177.057 0.014 . 1 . . . . 376 Trp C . 19297 1 907 . 1 1 116 116 TRP CA C 13 53.021 0.027 . 1 . . . . 376 Trp CA . 19297 1 908 . 1 1 116 116 TRP CB C 13 32.561 0.1 . 1 . . . . 376 Trp CB . 19297 1 909 . 1 1 116 116 TRP N N 15 122.392 0.05 . 1 . . . . 376 Trp N . 19297 1 910 . 1 1 117 117 ASN H H 1 9.343 0.015 . 1 . . . . 377 Asn H . 19297 1 911 . 1 1 117 117 ASN HA H 1 5.597 0.014 . 1 . . . . 377 Asn HA . 19297 1 912 . 1 1 117 117 ASN HB2 H 1 3.077 0.012 . 1 . . . . 377 Asn HB2 . 19297 1 913 . 1 1 117 117 ASN C C 13 175.503 0.036 . 1 . . . . 377 Asn C . 19297 1 914 . 1 1 117 117 ASN CA C 13 52.005 0.052 . 1 . . . . 377 Asn CA . 19297 1 915 . 1 1 117 117 ASN CB C 13 42.441 0.062 . 1 . . . . 377 Asn CB . 19297 1 916 . 1 1 117 117 ASN N N 15 118.031 0.047 . 1 . . . . 377 Asn N . 19297 1 917 . 1 1 118 118 ASP H H 1 9.285 0.01 . 1 . . . . 378 Asp H . 19297 1 918 . 1 1 118 118 ASP HA H 1 5.374 0.02 . 1 . . . . 378 Asp HA . 19297 1 919 . 1 1 118 118 ASP HB2 H 1 2.757 0.005 . 2 . . . . 378 Asp HB2 . 19297 1 920 . 1 1 118 118 ASP HB3 H 1 2.012 0.005 . 2 . . . . 378 Asp HB3 . 19297 1 921 . 1 1 118 118 ASP C C 13 173.671 0.000 . 1 . . . . 378 Asp C . 19297 1 922 . 1 1 118 118 ASP CA C 13 52.379 0.144 . 1 . . . . 378 Asp CA . 19297 1 923 . 1 1 118 118 ASP CB C 13 43.83 0.625 . 1 . . . . 378 Asp CB . 19297 1 924 . 1 1 118 118 ASP N N 15 120.677 0.052 . 1 . . . . 378 Asp N . 19297 1 925 . 1 1 119 119 ASN H H 1 10.067 0.014 . 1 . . . . 379 Asn H . 19297 1 926 . 1 1 119 119 ASN HA H 1 5.477 0.006 . 1 . . . . 379 Asn HA . 19297 1 927 . 1 1 119 119 ASN HB2 H 1 2.99 0.008 . 2 . . . . 379 Asn HB2 . 19297 1 928 . 1 1 119 119 ASN HB3 H 1 2.461 0.000 . 2 . . . . 379 Asn HB3 . 19297 1 929 . 1 1 119 119 ASN C C 13 174.67 0.022 . 1 . . . . 379 Asn C . 19297 1 930 . 1 1 119 119 ASN CA C 13 49.326 0.062 . 1 . . . . 379 Asn CA . 19297 1 931 . 1 1 119 119 ASN CB C 13 41.943 0.117 . 1 . . . . 379 Asn CB . 19297 1 932 . 1 1 119 119 ASN N N 15 125.031 0.046 . 1 . . . . 379 Asn N . 19297 1 933 . 1 1 120 120 ARG H H 1 9.618 0.011 . 1 . . . . 380 Arg H . 19297 1 934 . 1 1 120 120 ARG HB2 H 1 2.401 0.006 . 2 . . . . 380 Arg HB2 . 19297 1 935 . 1 1 120 120 ARG HB3 H 1 2.065 0.003 . 2 . . . . 380 Arg HB3 . 19297 1 936 . 1 1 120 120 ARG HG2 H 1 2.142 0.002 . 2 . . . . 380 Arg HG2 . 19297 1 937 . 1 1 120 120 ARG HG3 H 1 1.966 0.005 . 2 . . . . 380 Arg HG3 . 19297 1 938 . 1 1 120 120 ARG HD2 H 1 3.546 0.005 . 2 . . . . 380 Arg HD2 . 19297 1 939 . 1 1 120 120 ARG HD3 H 1 3.447 0.004 . 2 . . . . 380 Arg HD3 . 19297 1 940 . 1 1 120 120 ARG C C 13 178.567 0.000 . 1 . . . . 380 Arg C . 19297 1 941 . 1 1 120 120 ARG CA C 13 56.737 0.097 . 1 . . . . 380 Arg CA . 19297 1 942 . 1 1 120 120 ARG CB C 13 31.032 0.07 . 1 . . . . 380 Arg CB . 19297 1 943 . 1 1 120 120 ARG CG C 13 28.173 0.054 . 1 . . . . 380 Arg CG . 19297 1 944 . 1 1 120 120 ARG CD C 13 43.852 0.046 . 1 . . . . 380 Arg CD . 19297 1 945 . 1 1 120 120 ARG N N 15 122.699 0.047 . 1 . . . . 380 Arg N . 19297 1 946 . 1 1 121 121 CYS H H 1 8.641 0.01 . 1 . . . . 381 Cys H . 19297 1 947 . 1 1 121 121 CYS HA H 1 4.214 0.003 . 1 . . . . 381 Cys HA . 19297 1 948 . 1 1 121 121 CYS HB2 H 1 3.223 0.01 . 2 . . . . 381 Cys HB2 . 19297 1 949 . 1 1 121 121 CYS HB3 H 1 3.021 0.009 . 2 . . . . 381 Cys HB3 . 19297 1 950 . 1 1 121 121 CYS CA C 13 58.591 0.057 . 1 . . . . 381 Cys CA . 19297 1 951 . 1 1 121 121 CYS CB C 13 46.17 0.045 . 1 . . . . 381 Cys CB . 19297 1 952 . 1 1 121 121 CYS N N 15 119.885 0.052 . 1 . . . . 381 Cys N . 19297 1 953 . 1 1 122 122 ASP H H 1 8.635 0.011 . 1 . . . . 382 Asp H . 19297 1 954 . 1 1 122 122 ASP HA H 1 4.231 0.596 . 1 . . . . 382 Asp HA . 19297 1 955 . 1 1 122 122 ASP HB2 H 1 3.058 0.026 . 2 . . . . 382 Asp HB2 . 19297 1 956 . 1 1 122 122 ASP HB3 H 1 2.837 0.007 . 2 . . . . 382 Asp HB3 . 19297 1 957 . 1 1 122 122 ASP C C 13 176.272 0.005 . 1 . . . . 382 Asp C . 19297 1 958 . 1 1 122 122 ASP CA C 13 48.42 6.764 . 1 . . . . 382 Asp CA . 19297 1 959 . 1 1 122 122 ASP CB C 13 41.725 3.63 . 1 . . . . 382 Asp CB . 19297 1 960 . 1 1 122 122 ASP N N 15 114.203 0.05 . 1 . . . . 382 Asp N . 19297 1 961 . 1 1 123 123 VAL H H 1 7.785 0.009 . 1 . . . . 383 Val H . 19297 1 962 . 1 1 123 123 VAL HA H 1 4.207 0.006 . 1 . . . . 383 Val HA . 19297 1 963 . 1 1 123 123 VAL HB H 1 2.497 0.005 . 1 . . . . 383 Val HB . 19297 1 964 . 1 1 123 123 VAL HG11 H 1 0.958 0.005 . 1 . . . . 383 Val HG12 . 19297 1 965 . 1 1 123 123 VAL HG12 H 1 0.958 0.005 . 1 . . . . 383 Val HG12 . 19297 1 966 . 1 1 123 123 VAL HG13 H 1 0.958 0.005 . 1 . . . . 383 Val HG12 . 19297 1 967 . 1 1 123 123 VAL HG21 H 1 1.203 0.003 . 1 . . . . 383 Val HG21 . 19297 1 968 . 1 1 123 123 VAL HG22 H 1 1.203 0.003 . 1 . . . . 383 Val HG21 . 19297 1 969 . 1 1 123 123 VAL HG23 H 1 1.203 0.003 . 1 . . . . 383 Val HG21 . 19297 1 970 . 1 1 123 123 VAL C C 13 174.005 0.000 . 1 . . . . 383 Val C . 19297 1 971 . 1 1 123 123 VAL CA C 13 63.027 0.105 . 1 . . . . 383 Val CA . 19297 1 972 . 1 1 123 123 VAL CB C 13 33.131 0.093 . 1 . . . . 383 Val CB . 19297 1 973 . 1 1 123 123 VAL CG1 C 13 21.505 0.109 . 2 . . . . 383 Val CG1 . 19297 1 974 . 1 1 123 123 VAL CG2 C 13 22.186 0.059 . 2 . . . . 383 Val CG2 . 19297 1 975 . 1 1 123 123 VAL N N 15 121.171 0.05 . 1 . . . . 383 Val N . 19297 1 976 . 1 1 124 124 ASP H H 1 7.857 0.019 . 1 . . . . 384 Asp H . 19297 1 977 . 1 1 124 124 ASP HA H 1 5.202 0.006 . 1 . . . . 384 Asp HA . 19297 1 978 . 1 1 124 124 ASP HB2 H 1 2.434 0.1 . 2 . . . . 384 Asp HB2 . 19297 1 979 . 1 1 124 124 ASP HB3 H 1 2.158 0.005 . 2 . . . . 384 Asp HB3 . 19297 1 980 . 1 1 124 124 ASP C C 13 174.419 0.000 . 1 . . . . 384 Asp C . 19297 1 981 . 1 1 124 124 ASP CA C 13 54.24 0.209 . 1 . . . . 384 Asp CA . 19297 1 982 . 1 1 124 124 ASP CB C 13 41.344 0.26 . 1 . . . . 384 Asp CB . 19297 1 983 . 1 1 124 124 ASP N N 15 121.206 0.057 . 1 . . . . 384 Asp N . 19297 1 984 . 1 1 125 125 ASN H H 1 8.607 0.011 . 1 . . . . 385 Asn H . 19297 1 985 . 1 1 125 125 ASN HA H 1 5.237 0.012 . 1 . . . . 385 Asn HA . 19297 1 986 . 1 1 125 125 ASN HB2 H 1 1.05 0.004 . 2 . . . . 385 Asn HB2 . 19297 1 987 . 1 1 125 125 ASN HB3 H 1 2.674 0.01 . 2 . . . . 385 Asn HB3 . 19297 1 988 . 1 1 125 125 ASN C C 13 177.012 0.005 . 1 . . . . 385 Asn C . 19297 1 989 . 1 1 125 125 ASN CA C 13 50.532 0.043 . 1 . . . . 385 Asn CA . 19297 1 990 . 1 1 125 125 ASN CB C 13 41.778 0.079 . 1 . . . . 385 Asn CB . 19297 1 991 . 1 1 125 125 ASN N N 15 123.183 0.047 . 1 . . . . 385 Asn N . 19297 1 992 . 1 1 126 126 TYR H H 1 7.257 0.015 . 1 . . . . 386 Tyr H . 19297 1 993 . 1 1 126 126 TYR C C 13 173.856 0.000 . 1 . . . . 386 Tyr C . 19297 1 994 . 1 1 126 126 TYR CA C 13 60.301 0.031 . 1 . . . . 386 Tyr CA . 19297 1 995 . 1 1 126 126 TYR CB C 13 37.977 0.000 . 1 . . . . 386 Tyr CB . 19297 1 996 . 1 1 126 126 TYR N N 15 116.446 0.047 . 1 . . . . 386 Tyr N . 19297 1 997 . 1 1 132 132 PRO HA H 1 5.141 0.008 . 1 . . . . 392 Pro HA . 19297 1 998 . 1 1 132 132 PRO HB2 H 1 2.544 0.003 . 2 . . . . 392 Pro HB2 . 19297 1 999 . 1 1 132 132 PRO HB3 H 1 1.973 0.008 . 2 . . . . 392 Pro HB3 . 19297 1 1000 . 1 1 132 132 PRO HG2 H 1 2.224 0.003 . 2 . . . . 392 Pro HG2 . 19297 1 1001 . 1 1 132 132 PRO HG3 H 1 2.137 0.004 . 2 . . . . 392 Pro HG3 . 19297 1 1002 . 1 1 132 132 PRO HD2 H 1 3.807 0.007 . 2 . . . . 392 Pro HD2 . 19297 1 1003 . 1 1 132 132 PRO HD3 H 1 3.965 0.005 . 2 . . . . 392 Pro HD3 . 19297 1 1004 . 1 1 132 132 PRO CA C 13 63.459 0.063 . 1 . . . . 392 Pro CA . 19297 1 1005 . 1 1 132 132 PRO CB C 13 32.453 0.085 . 1 . . . . 392 Pro CB . 19297 1 1006 . 1 1 132 132 PRO CG C 13 28.047 0.082 . 1 . . . . 392 Pro CG . 19297 1 1007 . 1 1 132 132 PRO CD C 13 51.003 0.075 . 1 . . . . 392 Pro CD . 19297 1 1008 . 1 1 133 133 ALA H H 1 7.838 0.01 . 1 . . . . 393 Ala H . 19297 1 1009 . 1 1 133 133 ALA C C 13 176.634 0.013 . 1 . . . . 393 Ala C . 19297 1 1010 . 1 1 133 133 ALA CA C 13 52.813 0.068 . 1 . . . . 393 Ala CA . 19297 1 1011 . 1 1 133 133 ALA CB C 13 18.993 0.304 . 1 . . . . 393 Ala CB . 19297 1 1012 . 1 1 133 133 ALA N N 15 123.207 0.05 . 1 . . . . 393 Ala N . 19297 1 1013 . 1 1 134 134 ALA H H 1 8.847 0.013 . 1 . . . . 394 Ala H . 19297 1 1014 . 1 1 134 134 ALA HB1 H 1 1.381 0.003 . 1 . . . . 394 Ala HB2 . 19297 1 1015 . 1 1 134 134 ALA HB2 H 1 1.381 0.003 . 1 . . . . 394 Ala HB2 . 19297 1 1016 . 1 1 134 134 ALA HB3 H 1 1.381 0.003 . 1 . . . . 394 Ala HB2 . 19297 1 1017 . 1 1 134 134 ALA C C 13 177.123 0.000 . 1 . . . . 394 Ala C . 19297 1 1018 . 1 1 134 134 ALA CA C 13 51.192 0.059 . 1 . . . . 394 Ala CA . 19297 1 1019 . 1 1 134 134 ALA CB C 13 21.09 0.119 . 1 . . . . 394 Ala CB . 19297 1 1020 . 1 1 134 134 ALA N N 15 123.491 0.047 . 1 . . . . 394 Ala N . 19297 1 1021 . 1 1 137 137 ARG HA H 1 4.189 0.004 . 1 . . . . 397 Arg HA . 19297 1 1022 . 1 1 137 137 ARG HB2 H 1 1.651 0.004 . 2 . . . . 397 Arg HB2 . 19297 1 1023 . 1 1 137 137 ARG HB3 H 1 1.775 0.004 . 2 . . . . 397 Arg HB3 . 19297 1 1024 . 1 1 137 137 ARG HG2 H 1 1.5 0.005 . 1 . . . . 397 Arg HG2 . 19297 1 1025 . 1 1 137 137 ARG HD2 H 1 3.2 0.005 . 1 . . . . 397 Arg HD2 . 19297 1 1026 . 1 1 137 137 ARG C C 13 175.546 0.000 . 1 . . . . 397 Arg C . 19297 1 1027 . 1 1 137 137 ARG CA C 13 56.292 0.109 . 1 . . . . 397 Arg CA . 19297 1 1028 . 1 1 137 137 ARG CB C 13 31.162 0.078 . 1 . . . . 397 Arg CB . 19297 1 1029 . 1 1 137 137 ARG CG C 13 27.113 0.043 . 1 . . . . 397 Arg CG . 19297 1 1030 . 1 1 137 137 ARG CD C 13 43.555 0.054 . 1 . . . . 397 Arg CD . 19297 1 1031 . 1 1 138 138 ASP H H 1 8.365 0.011 . 1 . . . . 398 Asp H . 19297 1 1032 . 1 1 138 138 ASP HA H 1 5.259 0.007 . 1 . . . . 398 Asp HA . 19297 1 1033 . 1 1 138 138 ASP HB2 H 1 2.781 0.000 . 2 . . . . 398 Asp HB2 . 19297 1 1034 . 1 1 138 138 ASP HB3 H 1 2.632 0.004 . 2 . . . . 398 Asp HB3 . 19297 1 1035 . 1 1 138 138 ASP C C 13 175.071 0.009 . 1 . . . . 398 Asp C . 19297 1 1036 . 1 1 138 138 ASP CA C 13 54.557 0.048 . 1 . . . . 398 Asp CA . 19297 1 1037 . 1 1 138 138 ASP CB C 13 41.252 0.121 . 1 . . . . 398 Asp CB . 19297 1 1038 . 1 1 138 138 ASP N N 15 122.522 0.047 . 1 . . . . 398 Asp N . 19297 1 1039 . 1 1 139 139 GLU H H 1 7.854 0.008 . 1 . . . . 399 Glu H . 19297 1 1040 . 1 1 139 139 GLU HA H 1 4.214 0.008 . 1 . . . . 399 Glu HA . 19297 1 1041 . 1 1 139 139 GLU HB2 H 1 2.121 0.005 . 2 . . . . 399 Glu HB2 . 19297 1 1042 . 1 1 139 139 GLU HB3 H 1 1.972 0.01 . 2 . . . . 399 Glu HB3 . 19297 1 1043 . 1 1 139 139 GLU HG2 H 1 2.253 0.004 . 1 . . . . 399 Glu HG2 . 19297 1 1044 . 1 1 139 139 GLU C C 13 180.944 0.000 . 1 . . . . 399 Glu C . 19297 1 1045 . 1 1 139 139 GLU CA C 13 58.011 0.078 . 1 . . . . 399 Glu CA . 19297 1 1046 . 1 1 139 139 GLU CB C 13 31.606 0.052 . 1 . . . . 399 Glu CB . 19297 1 1047 . 1 1 139 139 GLU CG C 13 36.688 0.022 . 1 . . . . 399 Glu CG . 19297 1 1048 . 1 1 139 139 GLU N N 15 125.781 0.047 . 1 . . . . 399 Glu N . 19297 1 stop_ save_