data_5161 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5161 _Entry.Title ; Characterization of the ATP-binding Domain of the Sarco(endo)plasmic Reticulum Ca (2+) -ATPase: Probing Nucleotide Binding By Multidimensional NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-25 _Entry.Accession_date 2001-09-25 _Entry.Last_release_date 2001-10-17 _Entry.Original_release_date 2001-10-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Mona Abu-Abed . . . 5161 2 Tapas Mal . K . 5161 3 Masatsune Kainosho . . . 5161 4 David MacLennan . H. . 5161 5 Mitsuhiko Ikura . . . 5161 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5161 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 222 5161 '13C chemical shifts' 447 5161 '15N chemical shifts' 222 5161 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-10-17 2001-09-25 original author . 5161 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5161 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21661495 _Citation.DOI . _Citation.PubMed_ID 11802714 _Citation.Full_citation . _Citation.Title ; Characterization of the ATP-binding Domain of the Sarco(endo)plasmic Reticulum Ca(2+)-ATPase: Probing Nucleotide Binding By Multidimensional NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 4 _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 1156 _Citation.Page_last 1164 _Citation.Year 2002 _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 Mona Abu-Abed . . . 5161 1 2 Tapas Mal . . . 5161 1 3 Masatsune Kainosho . . . 5161 1 4 David MacLennan . H. . 5161 1 5 Mitsuhiko Ikura . . . 5161 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Ca 2+ -ATPase' 5161 1 'SERCA1a nucleotide binding domain' 5161 1 'chemical shift mapping' 5161 1 'protein-ligand interaction' 5161 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SERCA1a(357-600) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SERCA1a(357-600) _Assembly.Entry_ID 5161 _Assembly.ID 1 _Assembly.Name 'Nucleotide binding domain of the Sarco(Endo)plasmic Reticulum Ca2+-ATPase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5161 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SERCA1a(357-600) 1 $SERCA1a(357-600) . . . native . . . . . 5161 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Nucleotide binding domain of the Sarco(Endo)plasmic Reticulum Ca2+-ATPase' system 5161 1 SERCA1a(357-600) abbreviation 5161 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SERCA1a(357-600) _Entity.Sf_category entity _Entity.Sf_framecode SERCA1a(357-600) _Entity.Entry_ID 5161 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Nucleotide Binding Domain of the Sarco(endo)plasmic reticulum Ca2+-ATPase' _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 ; SMHTTNQMSVCKMFIIDKVD GDFCSLNEFSITGSTYAPEG EVLKNDKPIRSGQFDGLVEL ATICALCNDSSLDFNETKGV YEKVGEATETALTTLVEKMN VFNTEVRNLSKVERANACNS VIRQLMKKEFTLEFSRDRKS MSVYCSPAKSSRAAVGNKMF VKGAPEGVIDRCNYVRVGTT RVPMTGPVKEKILSVIKEWG TGRDTLRCLALATRDTPPKR EEMVLDDSSRFMEYETDLTF VGVVGML ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 247 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 27467.52 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17119 . SERCA . . . . . 98.79 1001 100.00 100.00 1.49e-168 . . . . 5161 1 2 no PDB 1IWO . "Crystal Structure Of The Sr Ca2+-Atpase In The Absence Of Ca2+" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 3 no PDB 1KJU . "Ca2+-Atpase In The E2 State" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 4 no PDB 1SU4 . "Crystal Structure Of Calcium Atpase With Two Bound Calcium Ions" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 5 no PDB 1T5S . "Structure Of The (sr)ca2+-atpase Ca2-e1-amppcp Form" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 6 no PDB 1T5T . "Structure Of The (Sr)ca2+-Atpase Ca2-E1-Adp:alf4- Form" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 7 no PDB 1VFP . "Crystal Structure Of The Sr Ca2+-Atpase With Bound Amppcp" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 8 no PDB 1WPG . "Crystal Structure Of The Sr Ca2+-Atpase With Mgf4" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 9 no PDB 1XP5 . "Structure Of The (Sr)ca2+-Atpase E2-Alf4- Form" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 10 no PDB 2AGV . "Crystal Structure Of The Sr Ca2+-atpase With Bhq And Tg" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 11 no PDB 2BY4 . "Sr Ca(2+)-Atpase In The Hne2 State Complexed With The Thapsigargin Derivative Boc-12adt." . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 12 no PDB 2C88 . "Crystal Structure Of (Sr) Calcium-Atpase E2(Tg):amppcp Form" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 13 no PDB 2C8K . "Crystal Structure Of (Sr) Calcium-Atpase E2(Tg) With Partially Occupied Amppcp Site" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 14 no PDB 2C8L . "Crystal Structure Of (Sr) Calcium-Atpase E2(Tg) Form" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 15 no PDB 2C9M . "Structure Of (Sr) Calcium-Atpase In The Ca2e1 State Solved In A P1 Crystal Form." . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 16 no PDB 2DQS . "Crystal Structure Of The Calcium Pump With Amppcp In The Absence Of Calcium" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 17 no PDB 2EAR . "P21 Crystal Of The Sr Ca2+-Atpase With Bound Tg" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 18 no PDB 2EAS . "Crystal Structure Of The Sr Ca2+-Atpase With Bound Cpa" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 19 no PDB 2EAT . "Crystal Structure Of The Sr Ca2+-Atpase With Bound Cpa And Tg" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 20 no PDB 2EAU . "Crystal Structure Of The Sr Ca2+-Atpase With Bound Cpa In The Presence Of Curcumin" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 21 no PDB 2O9J . "Crystal Structure Of Calcium Atpase With Bound Magnesium Fluoride And Cyclopiazonic Acid" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 22 no PDB 2OA0 . "Crystal Structure Of Calcium Atpase With Bound Adp And Cyclopiazonic Acid" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 23 no PDB 2YFY . "Serca In The Hne2 State Complexed With Debutanoyl Thapsigargin" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 24 no PDB 2ZBD . "Crystal Structure Of The Sr Calcium Pump With Bound Aluminium Fluoride, Adp And Calcium" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 25 no PDB 2ZBE . "Calcium Pump Crystal Structure With Bound Bef3 In The Absence Of Calcium And Tg" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 26 no PDB 2ZBF . "Calcium Pump Crystal Structure With Bound Bef3 And Tg In The Absence Of Calcium" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 27 no PDB 2ZBG . "Calcium Pump Crystal Structure With Bound Alf4 And Tg In The Absence Of Calcium" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 28 no PDB 3AR2 . "Calcium Pump Crystal Structure With Bound Amppcp And Ca2+" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 29 no PDB 3AR3 . "Calcium Pump Crystal Structure With Bound Adp And Tg" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 30 no PDB 3AR4 . "Calcium Pump Crystal Structure With Bound Atp And Tg In The Absence Of Ca2+" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 31 no PDB 3AR5 . "Calcium Pump Crystal Structure With Bound Tnp-amp And Tg" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 32 no PDB 3AR6 . "Calcium Pump Crystal Structure With Bound Tnp-adp And Tg In The Absence Of Calcium" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 33 no PDB 3AR7 . "Calcium Pump Crystal Structure With Bound Tnp-atp And Tg In The Absence Of Ca2+" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 34 no PDB 3AR8 . "Calcium Pump Crystal Structure With Bound Alf4, Tnp-amp And Tg" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 35 no PDB 3AR9 . "Calcium Pump Crystal Structure With Bound Bef3, Tnp-amp And Tg In The Absence Of Calcium" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 36 no PDB 3B9B . "Structure Of The E2 Beryllium Fluoride Complex Of The Serca Ca2+-Atpase" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 37 no PDB 3B9R . "Serca Ca2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 38 no PDB 3BA6 . "Structure Of The Ca2e1p Phosphoenzyme Intermediate Of The Serca Ca2+-Atpase" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 39 no PDB 3FGO . "Crystal Structure Of The E2 Magnesium Fluoride Complex Of The (Sr) Ca2+-Atpase With Bound Cpa And Amppcp" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 40 no PDB 3FPB . "The Structure Of Sarcoplasmic Reticulum Ca2+-atpase Bound To Cyclopiazonic Acid With Atp" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 41 no PDB 3FPS . "The Structure Of Sarcoplasmic Reticulum Ca2+-atpase Bound To Cyclopiazonic And Adp" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 42 no PDB 3N5K . "Structure Of The (sr)ca2+-atpase E2-alf4- Form" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 43 no PDB 3N8G . "Structure Of The (sr)ca2+-atpase Ca2-e1-caamppcp Form" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 44 no PDB 3NAL . "Sr Ca(2+)-Atpase In The Hne2 State Complexed With The Thapsigargin Derivative Dtb" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 45 no PDB 3NAM . "Sr Ca(2+)-Atpase In The Hne2 State Complexed With The Thapsigargin Derivative Dotg" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 46 no PDB 3NAN . "Sr Ca(2+)-Atpase In The Hne2 State Complexed With A Thapsigargin Derivative Boc-(Phi)tg" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 47 no PDB 3W5A . "Crystal Structure Of The Calcium Pump And Sarcolipin From Rabbit Fast Twitch Skeletal Muscle In The E1.mg2+ State" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 48 no PDB 3W5B . "Crystal Structure Of The Recombinant Serca1a (calcium Pump Of Fast Twitch Skeletal Muscle) In The E1.mg2+ State" . . . . . 98.79 1000 100.00 100.00 1.17e-168 . . . . 5161 1 49 no PDB 3W5C . "Crystal Structure Of The Calcium Pump In The E2 State Free From Exogenous Inhibitors" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 50 no PDB 3W5D . "Crystal Structure Of The Calcium Pump In The E2+pi State" . . . . . 98.79 995 100.00 100.00 1.22e-168 . . . . 5161 1 51 no PDB 4BEW . "Serca Bound To Phosphate Analogue" . . . . . 98.79 994 100.00 100.00 1.17e-168 . . . . 5161 1 52 no PDB 4H1W . "E1 Structure Of The (sr) Ca2+-atpase In Complex With Sarcolipin" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 53 no PDB 4J2T . "Inhibitor-bound Ca2+ Atpase" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 54 no PDB 4KYT . "The Structure Of Superinhibitory Phospholamban Bound To The Calcium Pump Serca1a" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 55 no PDB 4NAB . "Structure Of The (sr)ca2+-atpase Mutant E309q In The Ca2-e1-mgamppcp Form" . . . . . 98.79 1000 100.00 100.00 1.36e-168 . . . . 5161 1 56 no GB AAA31165 . "Ca2+ ATPase [Oryctolagus cuniculus]" . . . . . 98.79 1001 100.00 100.00 1.49e-168 . . . . 5161 1 57 no GB ABW96358 . "SERCA1a [Oryctolagus cuniculus]" . . . . . 98.79 994 100.00 100.00 1.19e-168 . . . . 5161 1 58 no REF NP_001082787 . "sarcoplasmic/endoplasmic reticulum calcium ATPase 1 [Oryctolagus cuniculus]" . . . . . 98.79 1001 100.00 100.00 1.49e-168 . . . . 5161 1 59 no SP P04191 . "RecName: Full=Sarcoplasmic/endoplasmic reticulum calcium ATPase 1; Short=SERCA1; Short=SR Ca(2+)-ATPase 1; AltName: Full=Calciu" . . . . . 98.79 1001 100.00 100.00 1.49e-168 . . . . 5161 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Nucleotide Binding Domain of the Sarco(endo)plasmic reticulum Ca2+-ATPase' common 5161 1 SERCA1a(357-600) abbreviation 5161 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 . SER . 5161 1 2 . MET . 5161 1 3 . HIS . 5161 1 4 357 THR . 5161 1 5 358 THR . 5161 1 6 359 ASN . 5161 1 7 360 GLN . 5161 1 8 361 MET . 5161 1 9 362 SER . 5161 1 10 363 VAL . 5161 1 11 364 CYS . 5161 1 12 365 LYS . 5161 1 13 366 MET . 5161 1 14 367 PHE . 5161 1 15 368 ILE . 5161 1 16 369 ILE . 5161 1 17 370 ASP . 5161 1 18 371 LYS . 5161 1 19 372 VAL . 5161 1 20 373 ASP . 5161 1 21 374 GLY . 5161 1 22 375 ASP . 5161 1 23 376 PHE . 5161 1 24 377 CYS . 5161 1 25 378 SER . 5161 1 26 379 LEU . 5161 1 27 380 ASN . 5161 1 28 381 GLU . 5161 1 29 382 PHE . 5161 1 30 383 SER . 5161 1 31 384 ILE . 5161 1 32 385 THR . 5161 1 33 386 GLY . 5161 1 34 387 SER . 5161 1 35 388 THR . 5161 1 36 389 TYR . 5161 1 37 390 ALA . 5161 1 38 391 PRO . 5161 1 39 392 GLU . 5161 1 40 393 GLY . 5161 1 41 394 GLU . 5161 1 42 395 VAL . 5161 1 43 396 LEU . 5161 1 44 397 LYS . 5161 1 45 398 ASN . 5161 1 46 399 ASP . 5161 1 47 400 LYS . 5161 1 48 401 PRO . 5161 1 49 402 ILE . 5161 1 50 403 ARG . 5161 1 51 404 SER . 5161 1 52 405 GLY . 5161 1 53 406 GLN . 5161 1 54 407 PHE . 5161 1 55 408 ASP . 5161 1 56 409 GLY . 5161 1 57 410 LEU . 5161 1 58 411 VAL . 5161 1 59 412 GLU . 5161 1 60 413 LEU . 5161 1 61 414 ALA . 5161 1 62 415 THR . 5161 1 63 416 ILE . 5161 1 64 417 CYS . 5161 1 65 418 ALA . 5161 1 66 419 LEU . 5161 1 67 420 CYS . 5161 1 68 421 ASN . 5161 1 69 422 ASP . 5161 1 70 423 SER . 5161 1 71 424 SER . 5161 1 72 425 LEU . 5161 1 73 426 ASP . 5161 1 74 427 PHE . 5161 1 75 428 ASN . 5161 1 76 429 GLU . 5161 1 77 430 THR . 5161 1 78 431 LYS . 5161 1 79 432 GLY . 5161 1 80 433 VAL . 5161 1 81 434 TYR . 5161 1 82 435 GLU . 5161 1 83 436 LYS . 5161 1 84 437 VAL . 5161 1 85 438 GLY . 5161 1 86 439 GLU . 5161 1 87 440 ALA . 5161 1 88 441 THR . 5161 1 89 442 GLU . 5161 1 90 443 THR . 5161 1 91 444 ALA . 5161 1 92 445 LEU . 5161 1 93 446 THR . 5161 1 94 447 THR . 5161 1 95 448 LEU . 5161 1 96 449 VAL . 5161 1 97 450 GLU . 5161 1 98 451 LYS . 5161 1 99 452 MET . 5161 1 100 453 ASN . 5161 1 101 454 VAL . 5161 1 102 455 PHE . 5161 1 103 456 ASN . 5161 1 104 457 THR . 5161 1 105 458 GLU . 5161 1 106 459 VAL . 5161 1 107 460 ARG . 5161 1 108 461 ASN . 5161 1 109 462 LEU . 5161 1 110 463 SER . 5161 1 111 464 LYS . 5161 1 112 465 VAL . 5161 1 113 466 GLU . 5161 1 114 467 ARG . 5161 1 115 468 ALA . 5161 1 116 469 ASN . 5161 1 117 470 ALA . 5161 1 118 471 CYS . 5161 1 119 472 ASN . 5161 1 120 473 SER . 5161 1 121 474 VAL . 5161 1 122 475 ILE . 5161 1 123 476 ARG . 5161 1 124 477 GLN . 5161 1 125 478 LEU . 5161 1 126 479 MET . 5161 1 127 480 LYS . 5161 1 128 481 LYS . 5161 1 129 482 GLU . 5161 1 130 483 PHE . 5161 1 131 484 THR . 5161 1 132 485 LEU . 5161 1 133 486 GLU . 5161 1 134 487 PHE . 5161 1 135 488 SER . 5161 1 136 489 ARG . 5161 1 137 490 ASP . 5161 1 138 491 ARG . 5161 1 139 492 LYS . 5161 1 140 493 SER . 5161 1 141 494 MET . 5161 1 142 495 SER . 5161 1 143 496 VAL . 5161 1 144 497 TYR . 5161 1 145 498 CYS . 5161 1 146 499 SER . 5161 1 147 500 PRO . 5161 1 148 501 ALA . 5161 1 149 502 LYS . 5161 1 150 503 SER . 5161 1 151 504 SER . 5161 1 152 505 ARG . 5161 1 153 506 ALA . 5161 1 154 507 ALA . 5161 1 155 508 VAL . 5161 1 156 509 GLY . 5161 1 157 510 ASN . 5161 1 158 511 LYS . 5161 1 159 512 MET . 5161 1 160 513 PHE . 5161 1 161 514 VAL . 5161 1 162 515 LYS . 5161 1 163 516 GLY . 5161 1 164 517 ALA . 5161 1 165 518 PRO . 5161 1 166 519 GLU . 5161 1 167 520 GLY . 5161 1 168 521 VAL . 5161 1 169 522 ILE . 5161 1 170 523 ASP . 5161 1 171 524 ARG . 5161 1 172 525 CYS . 5161 1 173 526 ASN . 5161 1 174 527 TYR . 5161 1 175 528 VAL . 5161 1 176 529 ARG . 5161 1 177 530 VAL . 5161 1 178 531 GLY . 5161 1 179 532 THR . 5161 1 180 533 THR . 5161 1 181 534 ARG . 5161 1 182 535 VAL . 5161 1 183 536 PRO . 5161 1 184 537 MET . 5161 1 185 538 THR . 5161 1 186 539 GLY . 5161 1 187 540 PRO . 5161 1 188 541 VAL . 5161 1 189 542 LYS . 5161 1 190 543 GLU . 5161 1 191 544 LYS . 5161 1 192 545 ILE . 5161 1 193 546 LEU . 5161 1 194 547 SER . 5161 1 195 548 VAL . 5161 1 196 549 ILE . 5161 1 197 550 LYS . 5161 1 198 551 GLU . 5161 1 199 552 TRP . 5161 1 200 553 GLY . 5161 1 201 554 THR . 5161 1 202 555 GLY . 5161 1 203 556 ARG . 5161 1 204 557 ASP . 5161 1 205 558 THR . 5161 1 206 559 LEU . 5161 1 207 560 ARG . 5161 1 208 561 CYS . 5161 1 209 562 LEU . 5161 1 210 563 ALA . 5161 1 211 564 LEU . 5161 1 212 565 ALA . 5161 1 213 566 THR . 5161 1 214 567 ARG . 5161 1 215 568 ASP . 5161 1 216 569 THR . 5161 1 217 570 PRO . 5161 1 218 571 PRO . 5161 1 219 572 LYS . 5161 1 220 573 ARG . 5161 1 221 574 GLU . 5161 1 222 575 GLU . 5161 1 223 576 MET . 5161 1 224 577 VAL . 5161 1 225 578 LEU . 5161 1 226 579 ASP . 5161 1 227 580 ASP . 5161 1 228 581 SER . 5161 1 229 582 SER . 5161 1 230 583 ARG . 5161 1 231 584 PHE . 5161 1 232 585 MET . 5161 1 233 586 GLU . 5161 1 234 587 TYR . 5161 1 235 588 GLU . 5161 1 236 589 THR . 5161 1 237 590 ASP . 5161 1 238 591 LEU . 5161 1 239 592 THR . 5161 1 240 593 PHE . 5161 1 241 594 VAL . 5161 1 242 595 GLY . 5161 1 243 596 VAL . 5161 1 244 597 VAL . 5161 1 245 598 GLY . 5161 1 246 599 MET . 5161 1 247 600 LEU . 5161 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 . SER 1 1 5161 1 . MET 2 2 5161 1 . HIS 3 3 5161 1 . THR 4 4 5161 1 . THR 5 5 5161 1 . ASN 6 6 5161 1 . GLN 7 7 5161 1 . MET 8 8 5161 1 . SER 9 9 5161 1 . VAL 10 10 5161 1 . CYS 11 11 5161 1 . LYS 12 12 5161 1 . MET 13 13 5161 1 . PHE 14 14 5161 1 . ILE 15 15 5161 1 . ILE 16 16 5161 1 . ASP 17 17 5161 1 . LYS 18 18 5161 1 . VAL 19 19 5161 1 . ASP 20 20 5161 1 . GLY 21 21 5161 1 . ASP 22 22 5161 1 . PHE 23 23 5161 1 . CYS 24 24 5161 1 . SER 25 25 5161 1 . LEU 26 26 5161 1 . ASN 27 27 5161 1 . GLU 28 28 5161 1 . PHE 29 29 5161 1 . SER 30 30 5161 1 . ILE 31 31 5161 1 . THR 32 32 5161 1 . GLY 33 33 5161 1 . SER 34 34 5161 1 . THR 35 35 5161 1 . TYR 36 36 5161 1 . ALA 37 37 5161 1 . PRO 38 38 5161 1 . GLU 39 39 5161 1 . GLY 40 40 5161 1 . GLU 41 41 5161 1 . VAL 42 42 5161 1 . LEU 43 43 5161 1 . LYS 44 44 5161 1 . ASN 45 45 5161 1 . ASP 46 46 5161 1 . LYS 47 47 5161 1 . PRO 48 48 5161 1 . ILE 49 49 5161 1 . ARG 50 50 5161 1 . SER 51 51 5161 1 . GLY 52 52 5161 1 . GLN 53 53 5161 1 . PHE 54 54 5161 1 . ASP 55 55 5161 1 . GLY 56 56 5161 1 . LEU 57 57 5161 1 . VAL 58 58 5161 1 . GLU 59 59 5161 1 . LEU 60 60 5161 1 . ALA 61 61 5161 1 . THR 62 62 5161 1 . ILE 63 63 5161 1 . CYS 64 64 5161 1 . ALA 65 65 5161 1 . LEU 66 66 5161 1 . CYS 67 67 5161 1 . ASN 68 68 5161 1 . ASP 69 69 5161 1 . SER 70 70 5161 1 . SER 71 71 5161 1 . LEU 72 72 5161 1 . ASP 73 73 5161 1 . PHE 74 74 5161 1 . ASN 75 75 5161 1 . GLU 76 76 5161 1 . THR 77 77 5161 1 . LYS 78 78 5161 1 . GLY 79 79 5161 1 . VAL 80 80 5161 1 . TYR 81 81 5161 1 . GLU 82 82 5161 1 . LYS 83 83 5161 1 . VAL 84 84 5161 1 . GLY 85 85 5161 1 . GLU 86 86 5161 1 . ALA 87 87 5161 1 . THR 88 88 5161 1 . GLU 89 89 5161 1 . THR 90 90 5161 1 . ALA 91 91 5161 1 . LEU 92 92 5161 1 . THR 93 93 5161 1 . THR 94 94 5161 1 . LEU 95 95 5161 1 . VAL 96 96 5161 1 . GLU 97 97 5161 1 . LYS 98 98 5161 1 . MET 99 99 5161 1 . ASN 100 100 5161 1 . VAL 101 101 5161 1 . PHE 102 102 5161 1 . ASN 103 103 5161 1 . THR 104 104 5161 1 . GLU 105 105 5161 1 . VAL 106 106 5161 1 . ARG 107 107 5161 1 . ASN 108 108 5161 1 . LEU 109 109 5161 1 . SER 110 110 5161 1 . LYS 111 111 5161 1 . VAL 112 112 5161 1 . GLU 113 113 5161 1 . ARG 114 114 5161 1 . ALA 115 115 5161 1 . ASN 116 116 5161 1 . ALA 117 117 5161 1 . CYS 118 118 5161 1 . ASN 119 119 5161 1 . SER 120 120 5161 1 . VAL 121 121 5161 1 . ILE 122 122 5161 1 . ARG 123 123 5161 1 . GLN 124 124 5161 1 . LEU 125 125 5161 1 . MET 126 126 5161 1 . LYS 127 127 5161 1 . LYS 128 128 5161 1 . GLU 129 129 5161 1 . PHE 130 130 5161 1 . THR 131 131 5161 1 . LEU 132 132 5161 1 . GLU 133 133 5161 1 . PHE 134 134 5161 1 . SER 135 135 5161 1 . ARG 136 136 5161 1 . ASP 137 137 5161 1 . ARG 138 138 5161 1 . LYS 139 139 5161 1 . SER 140 140 5161 1 . MET 141 141 5161 1 . SER 142 142 5161 1 . VAL 143 143 5161 1 . TYR 144 144 5161 1 . CYS 145 145 5161 1 . SER 146 146 5161 1 . PRO 147 147 5161 1 . ALA 148 148 5161 1 . LYS 149 149 5161 1 . SER 150 150 5161 1 . SER 151 151 5161 1 . ARG 152 152 5161 1 . ALA 153 153 5161 1 . ALA 154 154 5161 1 . VAL 155 155 5161 1 . GLY 156 156 5161 1 . ASN 157 157 5161 1 . LYS 158 158 5161 1 . MET 159 159 5161 1 . PHE 160 160 5161 1 . VAL 161 161 5161 1 . LYS 162 162 5161 1 . GLY 163 163 5161 1 . ALA 164 164 5161 1 . PRO 165 165 5161 1 . GLU 166 166 5161 1 . GLY 167 167 5161 1 . VAL 168 168 5161 1 . ILE 169 169 5161 1 . ASP 170 170 5161 1 . ARG 171 171 5161 1 . CYS 172 172 5161 1 . ASN 173 173 5161 1 . TYR 174 174 5161 1 . VAL 175 175 5161 1 . ARG 176 176 5161 1 . VAL 177 177 5161 1 . GLY 178 178 5161 1 . THR 179 179 5161 1 . THR 180 180 5161 1 . ARG 181 181 5161 1 . VAL 182 182 5161 1 . PRO 183 183 5161 1 . MET 184 184 5161 1 . THR 185 185 5161 1 . GLY 186 186 5161 1 . PRO 187 187 5161 1 . VAL 188 188 5161 1 . LYS 189 189 5161 1 . GLU 190 190 5161 1 . LYS 191 191 5161 1 . ILE 192 192 5161 1 . LEU 193 193 5161 1 . SER 194 194 5161 1 . VAL 195 195 5161 1 . ILE 196 196 5161 1 . LYS 197 197 5161 1 . GLU 198 198 5161 1 . TRP 199 199 5161 1 . GLY 200 200 5161 1 . THR 201 201 5161 1 . GLY 202 202 5161 1 . ARG 203 203 5161 1 . ASP 204 204 5161 1 . THR 205 205 5161 1 . LEU 206 206 5161 1 . ARG 207 207 5161 1 . CYS 208 208 5161 1 . LEU 209 209 5161 1 . ALA 210 210 5161 1 . LEU 211 211 5161 1 . ALA 212 212 5161 1 . THR 213 213 5161 1 . ARG 214 214 5161 1 . ASP 215 215 5161 1 . THR 216 216 5161 1 . PRO 217 217 5161 1 . PRO 218 218 5161 1 . LYS 219 219 5161 1 . ARG 220 220 5161 1 . GLU 221 221 5161 1 . GLU 222 222 5161 1 . MET 223 223 5161 1 . VAL 224 224 5161 1 . LEU 225 225 5161 1 . ASP 226 226 5161 1 . ASP 227 227 5161 1 . SER 228 228 5161 1 . SER 229 229 5161 1 . ARG 230 230 5161 1 . PHE 231 231 5161 1 . MET 232 232 5161 1 . GLU 233 233 5161 1 . TYR 234 234 5161 1 . GLU 235 235 5161 1 . THR 236 236 5161 1 . ASP 237 237 5161 1 . LEU 238 238 5161 1 . THR 239 239 5161 1 . PHE 240 240 5161 1 . VAL 241 241 5161 1 . GLY 242 242 5161 1 . VAL 243 243 5161 1 . VAL 244 244 5161 1 . GLY 245 245 5161 1 . MET 246 246 5161 1 . LEU 247 247 5161 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5161 _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 $SERCA1a(357-600) . 9986 . . 'Oryctolagus cuniculus' Rabbit . . Eukaryota Metazoa Oryctolagus cuniculus . . . 'skeletal muscle' . . . . . . . . . . pET15b . . . . . . 5161 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 5161 _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 $SERCA1a(357-600) . 'recombinant technology' 'Eschirechia coli' 'E. coli' . . Eschirechia coli BL21(DE3) . . . . . . . . . . . . . . . . . . . ; Expression host is Eschirechia coli strain BL21(DE3). The first three amino acids (SHM) are a cloning artifact. ; . . 5161 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5161 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Nucleotide Binding Domain of the Sarco(endo)plasmic reticulum Ca2+-ATPase' '[U-99% 2H; U-100% 13C; U-100% 15N]' . . 1 $SERCA1a(357-600) . . 1.25 . . mM . . . . 5161 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5161 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Nucleotide Binding Domain of the Sarco(endo)plasmic reticulum Ca2+-ATPase' '[U-100% 15N]' . . 1 $SERCA1a(357-600) . . 1.0 . . mM . . . . 5161 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5161 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 0.2 n/a 5161 1 temperature 296 0.5 K 5161 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5161 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5161 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5161 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 500 . . . 5161 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 5161 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 5161 _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 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5161 1 2 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5161 1 3 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5161 1 4 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5161 1 5 HN(CO)CACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5161 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5161 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5161 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5161 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5161 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5161 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HN(CO)CACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5161 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5161 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5161 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5161 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_shift_set_1_(no_nucleotide) _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1_(no_nucleotide) _Assigned_chem_shift_list.Entry_ID 5161 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5161 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 4 4 THR CA C 13 61.071 0.000 . . . . . . . . . . 5161 1 2 . 1 1 4 4 THR CB C 13 69.122 0.000 . . . . . . . . . . 5161 1 3 . 1 1 5 5 THR N N 15 116.371 0.022 . . . . . . . . . . 5161 1 4 . 1 1 5 5 THR H H 1 8.261 0.001 . . . . . . . . . . 5161 1 5 . 1 1 5 5 THR CA C 13 60.967 0.000 . . . . . . . . . . 5161 1 6 . 1 1 5 5 THR CB C 13 69.115 0.000 . . . . . . . . . . 5161 1 7 . 1 1 6 6 ASN N N 15 121.171 0.013 . . . . . . . . . . 5161 1 8 . 1 1 6 6 ASN H H 1 8.501 0.001 . . . . . . . . . . 5161 1 9 . 1 1 6 6 ASN CA C 13 52.970 0.007 . . . . . . . . . . 5161 1 10 . 1 1 6 6 ASN CB C 13 38.307 0.034 . . . . . . . . . . 5161 1 11 . 1 1 7 7 GLN N N 15 121.408 0.023 . . . . . . . . . . 5161 1 12 . 1 1 7 7 GLN H H 1 8.327 0.001 . . . . . . . . . . 5161 1 13 . 1 1 7 7 GLN CA C 13 54.771 0.047 . . . . . . . . . . 5161 1 14 . 1 1 7 7 GLN CB C 13 28.285 0.003 . . . . . . . . . . 5161 1 15 . 1 1 8 8 MET N N 15 122.052 0.000 . . . . . . . . . . 5161 1 16 . 1 1 8 8 MET H H 1 7.269 0.003 . . . . . . . . . . 5161 1 17 . 1 1 8 8 MET CA C 13 54.371 0.002 . . . . . . . . . . 5161 1 18 . 1 1 8 8 MET CB C 13 34.452 0.003 . . . . . . . . . . 5161 1 19 . 1 1 9 9 SER N N 15 115.094 0.034 . . . . . . . . . . 5161 1 20 . 1 1 9 9 SER H H 1 8.965 0.000 . . . . . . . . . . 5161 1 21 . 1 1 9 9 SER CA C 13 56.407 0.005 . . . . . . . . . . 5161 1 22 . 1 1 9 9 SER CB C 13 65.052 0.010 . . . . . . . . . . 5161 1 23 . 1 1 10 10 VAL N N 15 123.292 0.000 . . . . . . . . . . 5161 1 24 . 1 1 10 10 VAL H H 1 8.885 0.002 . . . . . . . . . . 5161 1 25 . 1 1 10 10 VAL CA C 13 62.210 0.014 . . . . . . . . . . 5161 1 26 . 1 1 10 10 VAL CB C 13 30.162 0.012 . . . . . . . . . . 5161 1 27 . 1 1 11 11 CYS N N 15 122.946 0.000 . . . . . . . . . . 5161 1 28 . 1 1 11 11 CYS H H 1 8.712 0.000 . . . . . . . . . . 5161 1 29 . 1 1 11 11 CYS CA C 13 56.181 0.014 . . . . . . . . . . 5161 1 30 . 1 1 11 11 CYS CB C 13 29.930 0.000 . . . . . . . . . . 5161 1 31 . 1 1 12 12 LYS N N 15 123.774 0.000 . . . . . . . . . . 5161 1 32 . 1 1 12 12 LYS H H 1 7.861 0.003 . . . . . . . . . . 5161 1 33 . 1 1 12 12 LYS CA C 13 55.002 0.021 . . . . . . . . . . 5161 1 34 . 1 1 12 12 LYS CB C 13 37.370 0.063 . . . . . . . . . . 5161 1 35 . 1 1 13 13 MET N N 15 114.861 0.031 . . . . . . . . . . 5161 1 36 . 1 1 13 13 MET H H 1 8.767 0.002 . . . . . . . . . . 5161 1 37 . 1 1 13 13 MET CA C 13 54.982 0.000 . . . . . . . . . . 5161 1 38 . 1 1 13 13 MET CB C 13 35.258 0.091 . . . . . . . . . . 5161 1 39 . 1 1 14 14 PHE N N 15 116.583 0.000 . . . . . . . . . . 5161 1 40 . 1 1 14 14 PHE H H 1 9.184 0.001 . . . . . . . . . . 5161 1 41 . 1 1 14 14 PHE CA C 13 56.604 0.001 . . . . . . . . . . 5161 1 42 . 1 1 14 14 PHE CB C 13 42.050 0.010 . . . . . . . . . . 5161 1 43 . 1 1 15 15 ILE N N 15 111.323 0.000 . . . . . . . . . . 5161 1 44 . 1 1 15 15 ILE H H 1 8.486 0.001 . . . . . . . . . . 5161 1 45 . 1 1 15 15 ILE CA C 13 58.833 0.006 . . . . . . . . . . 5161 1 46 . 1 1 15 15 ILE CB C 13 41.051 0.000 . . . . . . . . . . 5161 1 47 . 1 1 16 16 ILE N N 15 123.204 0.000 . . . . . . . . . . 5161 1 48 . 1 1 16 16 ILE H H 1 9.832 0.003 . . . . . . . . . . 5161 1 49 . 1 1 16 16 ILE CA C 13 60.820 0.048 . . . . . . . . . . 5161 1 50 . 1 1 16 16 ILE CB C 13 34.445 0.011 . . . . . . . . . . 5161 1 51 . 1 1 17 17 ASP N N 15 126.759 0.000 . . . . . . . . . . 5161 1 52 . 1 1 17 17 ASP H H 1 9.127 0.001 . . . . . . . . . . 5161 1 53 . 1 1 17 17 ASP CA C 13 54.940 0.040 . . . . . . . . . . 5161 1 54 . 1 1 17 17 ASP CB C 13 42.024 0.006 . . . . . . . . . . 5161 1 55 . 1 1 18 18 LYS N N 15 115.654 0.025 . . . . . . . . . . 5161 1 56 . 1 1 18 18 LYS H H 1 7.547 0.000 . . . . . . . . . . 5161 1 57 . 1 1 18 18 LYS CA C 13 54.916 0.000 . . . . . . . . . . 5161 1 58 . 1 1 18 18 LYS CB C 13 35.383 0.001 . . . . . . . . . . 5161 1 59 . 1 1 19 19 VAL N N 15 121.803 0.000 . . . . . . . . . . 5161 1 60 . 1 1 19 19 VAL H H 1 8.379 0.002 . . . . . . . . . . 5161 1 61 . 1 1 19 19 VAL CA C 13 61.404 0.000 . . . . . . . . . . 5161 1 62 . 1 1 19 19 VAL CB C 13 33.515 0.000 . . . . . . . . . . 5161 1 63 . 1 1 20 20 ASP N N 15 127.690 0.000 . . . . . . . . . . 5161 1 64 . 1 1 20 20 ASP H H 1 8.948 0.002 . . . . . . . . . . 5161 1 65 . 1 1 20 20 ASP CA C 13 52.406 0.012 . . . . . . . . . . 5161 1 66 . 1 1 20 20 ASP CB C 13 41.525 0.026 . . . . . . . . . . 5161 1 67 . 1 1 21 21 GLY N N 15 116.705 0.000 . . . . . . . . . . 5161 1 68 . 1 1 21 21 GLY H H 1 9.090 0.000 . . . . . . . . . . 5161 1 69 . 1 1 21 21 GLY CA C 13 46.784 0.018 . . . . . . . . . . 5161 1 70 . 1 1 22 22 ASP N N 15 126.586 0.000 . . . . . . . . . . 5161 1 71 . 1 1 22 22 ASP H H 1 8.729 0.003 . . . . . . . . . . 5161 1 72 . 1 1 22 22 ASP CA C 13 53.901 0.029 . . . . . . . . . . 5161 1 73 . 1 1 22 22 ASP CB C 13 39.662 0.211 . . . . . . . . . . 5161 1 74 . 1 1 23 23 PHE N N 15 121.113 0.000 . . . . . . . . . . 5161 1 75 . 1 1 23 23 PHE H H 1 8.129 0.001 . . . . . . . . . . 5161 1 76 . 1 1 23 23 PHE CA C 13 56.896 0.017 . . . . . . . . . . 5161 1 77 . 1 1 23 23 PHE CB C 13 39.375 0.000 . . . . . . . . . . 5161 1 78 . 1 1 24 24 CYS N N 15 125.945 0.000 . . . . . . . . . . 5161 1 79 . 1 1 24 24 CYS H H 1 7.879 0.002 . . . . . . . . . . 5161 1 80 . 1 1 24 24 CYS CA C 13 55.799 0.004 . . . . . . . . . . 5161 1 81 . 1 1 24 24 CYS CB C 13 28.476 0.031 . . . . . . . . . . 5161 1 82 . 1 1 25 25 SER N N 15 121.358 0.000 . . . . . . . . . . 5161 1 83 . 1 1 25 25 SER H H 1 9.016 0.000 . . . . . . . . . . 5161 1 84 . 1 1 25 25 SER CA C 13 55.175 0.004 . . . . . . . . . . 5161 1 85 . 1 1 25 25 SER CB C 13 64.972 0.028 . . . . . . . . . . 5161 1 86 . 1 1 26 26 LEU N N 15 123.870 0.000 . . . . . . . . . . 5161 1 87 . 1 1 26 26 LEU H H 1 9.094 0.001 . . . . . . . . . . 5161 1 88 . 1 1 26 26 LEU CA C 13 53.201 0.021 . . . . . . . . . . 5161 1 89 . 1 1 26 26 LEU CB C 13 42.097 0.053 . . . . . . . . . . 5161 1 90 . 1 1 27 27 ASN N N 15 121.624 0.000 . . . . . . . . . . 5161 1 91 . 1 1 27 27 ASN H H 1 9.006 0.002 . . . . . . . . . . 5161 1 92 . 1 1 27 27 ASN CA C 13 51.661 0.028 . . . . . . . . . . 5161 1 93 . 1 1 27 27 ASN CB C 13 39.646 0.007 . . . . . . . . . . 5161 1 94 . 1 1 28 28 GLU N N 15 123.751 0.000 . . . . . . . . . . 5161 1 95 . 1 1 28 28 GLU H H 1 8.448 0.001 . . . . . . . . . . 5161 1 96 . 1 1 28 28 GLU CA C 13 54.381 0.004 . . . . . . . . . . 5161 1 97 . 1 1 28 28 GLU CB C 13 31.122 0.029 . . . . . . . . . . 5161 1 98 . 1 1 29 29 PHE N N 15 121.302 0.000 . . . . . . . . . . 5161 1 99 . 1 1 29 29 PHE H H 1 9.355 0.001 . . . . . . . . . . 5161 1 100 . 1 1 29 29 PHE CA C 13 55.782 0.010 . . . . . . . . . . 5161 1 101 . 1 1 29 29 PHE CB C 13 42.043 0.007 . . . . . . . . . . 5161 1 102 . 1 1 30 30 SER N N 15 118.085 0.000 . . . . . . . . . . 5161 1 103 . 1 1 30 30 SER H H 1 9.191 0.001 . . . . . . . . . . 5161 1 104 . 1 1 30 30 SER CA C 13 56.593 0.009 . . . . . . . . . . 5161 1 105 . 1 1 30 30 SER CB C 13 65.210 0.014 . . . . . . . . . . 5161 1 106 . 1 1 31 31 ILE N N 15 122.379 0.000 . . . . . . . . . . 5161 1 107 . 1 1 31 31 ILE H H 1 7.918 0.003 . . . . . . . . . . 5161 1 108 . 1 1 31 31 ILE CA C 13 59.967 0.031 . . . . . . . . . . 5161 1 109 . 1 1 31 31 ILE CB C 13 40.373 0.000 . . . . . . . . . . 5161 1 110 . 1 1 32 32 THR N N 15 118.554 0.000 . . . . . . . . . . 5161 1 111 . 1 1 32 32 THR H H 1 9.035 0.001 . . . . . . . . . . 5161 1 112 . 1 1 32 32 THR CA C 13 59.935 0.000 . . . . . . . . . . 5161 1 113 . 1 1 32 32 THR CB C 13 70.063 0.004 . . . . . . . . . . 5161 1 114 . 1 1 33 33 GLY N N 15 110.602 0.038 . . . . . . . . . . 5161 1 115 . 1 1 33 33 GLY H H 1 8.585 0.000 . . . . . . . . . . 5161 1 116 . 1 1 33 33 GLY CA C 13 44.900 0.010 . . . . . . . . . . 5161 1 117 . 1 1 34 34 SER N N 15 119.946 0.000 . . . . . . . . . . 5161 1 118 . 1 1 34 34 SER H H 1 8.777 0.001 . . . . . . . . . . 5161 1 119 . 1 1 34 34 SER CA C 13 57.389 0.028 . . . . . . . . . . 5161 1 120 . 1 1 34 34 SER CB C 13 63.892 0.006 . . . . . . . . . . 5161 1 121 . 1 1 35 35 THR N N 15 113.863 6.232 . . . . . . . . . . 5161 1 122 . 1 1 35 35 THR H H 1 7.879 0.426 . . . . . . . . . . 5161 1 123 . 1 1 35 35 THR CA C 13 60.079 0.009 . . . . . . . . . . 5161 1 124 . 1 1 35 35 THR CB C 13 69.753 0.000 . . . . . . . . . . 5161 1 125 . 1 1 36 36 TYR N N 15 119.008 0.025 . . . . . . . . . . 5161 1 126 . 1 1 36 36 TYR H H 1 8.455 0.004 . . . . . . . . . . 5161 1 127 . 1 1 36 36 TYR CA C 13 58.022 0.007 . . . . . . . . . . 5161 1 128 . 1 1 36 36 TYR CB C 13 36.454 0.074 . . . . . . . . . . 5161 1 129 . 1 1 37 37 ALA N N 15 121.139 0.015 . . . . . . . . . . 5161 1 130 . 1 1 37 37 ALA H H 1 8.158 0.004 . . . . . . . . . . 5161 1 131 . 1 1 37 37 ALA CA C 13 49.912 0.000 . . . . . . . . . . 5161 1 132 . 1 1 38 38 PRO CA C 13 63.018 0.000 . . . . . . . . . . 5161 1 133 . 1 1 38 38 PRO CB C 13 30.585 0.000 . . . . . . . . . . 5161 1 134 . 1 1 39 39 GLU N N 15 121.954 0.000 . . . . . . . . . . 5161 1 135 . 1 1 39 39 GLU H H 1 7.889 0.000 . . . . . . . . . . 5161 1 136 . 1 1 39 39 GLU CA C 13 54.567 0.005 . . . . . . . . . . 5161 1 137 . 1 1 39 39 GLU CB C 13 30.642 0.000 . . . . . . . . . . 5161 1 138 . 1 1 40 40 GLY N N 15 112.553 0.046 . . . . . . . . . . 5161 1 139 . 1 1 40 40 GLY H H 1 8.060 0.001 . . . . . . . . . . 5161 1 140 . 1 1 40 40 GLY CA C 13 43.450 0.020 . . . . . . . . . . 5161 1 141 . 1 1 41 41 GLU N N 15 116.782 0.000 . . . . . . . . . . 5161 1 142 . 1 1 41 41 GLU H H 1 8.264 0.002 . . . . . . . . . . 5161 1 143 . 1 1 41 41 GLU CA C 13 53.994 0.007 . . . . . . . . . . 5161 1 144 . 1 1 41 41 GLU CB C 13 33.004 0.019 . . . . . . . . . . 5161 1 145 . 1 1 42 42 VAL N N 15 121.003 0.042 . . . . . . . . . . 5161 1 146 . 1 1 42 42 VAL H H 1 8.619 0.003 . . . . . . . . . . 5161 1 147 . 1 1 42 42 VAL CA C 13 61.487 0.003 . . . . . . . . . . 5161 1 148 . 1 1 42 42 VAL CB C 13 30.763 0.056 . . . . . . . . . . 5161 1 149 . 1 1 43 43 LEU N N 15 125.808 0.000 . . . . . . . . . . 5161 1 150 . 1 1 43 43 LEU H H 1 9.624 0.001 . . . . . . . . . . 5161 1 151 . 1 1 43 43 LEU CA C 13 52.897 0.000 . . . . . . . . . . 5161 1 152 . 1 1 43 43 LEU CB C 13 43.977 0.017 . . . . . . . . . . 5161 1 153 . 1 1 44 44 LYS N N 15 121.312 0.055 . . . . . . . . . . 5161 1 154 . 1 1 44 44 LYS H H 1 9.009 0.001 . . . . . . . . . . 5161 1 155 . 1 1 44 44 LYS CA C 13 54.572 0.004 . . . . . . . . . . 5161 1 156 . 1 1 44 44 LYS CB C 13 34.920 0.002 . . . . . . . . . . 5161 1 157 . 1 1 45 45 ASN N N 15 128.623 0.000 . . . . . . . . . . 5161 1 158 . 1 1 45 45 ASN H H 1 9.708 0.001 . . . . . . . . . . 5161 1 159 . 1 1 45 45 ASN CA C 13 54.571 0.000 . . . . . . . . . . 5161 1 160 . 1 1 45 45 ASN CB C 13 36.571 0.069 . . . . . . . . . . 5161 1 161 . 1 1 46 46 ASP N N 15 109.645 0.039 . . . . . . . . . . 5161 1 162 . 1 1 46 46 ASP H H 1 8.775 0.002 . . . . . . . . . . 5161 1 163 . 1 1 46 46 ASP CA C 13 55.790 0.001 . . . . . . . . . . 5161 1 164 . 1 1 46 46 ASP CB C 13 39.204 0.011 . . . . . . . . . . 5161 1 165 . 1 1 47 47 LYS N N 15 121.083 0.000 . . . . . . . . . . 5161 1 166 . 1 1 47 47 LYS H H 1 7.762 0.002 . . . . . . . . . . 5161 1 167 . 1 1 47 47 LYS CA C 13 52.412 0.000 . . . . . . . . . . 5161 1 168 . 1 1 47 47 LYS CB C 13 33.154 0.000 . . . . . . . . . . 5161 1 169 . 1 1 51 51 SER CA C 13 63.133 0.000 . . . . . . . . . . 5161 1 170 . 1 1 51 51 SER CB C 13 63.879 0.000 . . . . . . . . . . 5161 1 171 . 1 1 52 52 GLY N N 15 104.530 0.014 . . . . . . . . . . 5161 1 172 . 1 1 52 52 GLY H H 1 8.771 0.001 . . . . . . . . . . 5161 1 173 . 1 1 52 52 GLY CA C 13 45.527 0.071 . . . . . . . . . . 5161 1 174 . 1 1 53 53 GLN N N 15 117.200 0.010 . . . . . . . . . . 5161 1 175 . 1 1 53 53 GLN H H 1 7.809 0.002 . . . . . . . . . . 5161 1 176 . 1 1 53 53 GLN CA C 13 55.778 0.012 . . . . . . . . . . 5161 1 177 . 1 1 53 53 GLN CB C 13 27.804 0.006 . . . . . . . . . . 5161 1 178 . 1 1 54 54 PHE N N 15 119.112 0.050 . . . . . . . . . . 5161 1 179 . 1 1 54 54 PHE H H 1 8.036 0.003 . . . . . . . . . . 5161 1 180 . 1 1 54 54 PHE CA C 13 55.717 0.000 . . . . . . . . . . 5161 1 181 . 1 1 54 54 PHE CB C 13 38.172 0.019 . . . . . . . . . . 5161 1 182 . 1 1 55 55 ASP N N 15 126.327 0.000 . . . . . . . . . . 5161 1 183 . 1 1 55 55 ASP H H 1 8.735 0.001 . . . . . . . . . . 5161 1 184 . 1 1 55 55 ASP CA C 13 58.030 0.004 . . . . . . . . . . 5161 1 185 . 1 1 55 55 ASP CB C 13 40.724 0.000 . . . . . . . . . . 5161 1 186 . 1 1 56 56 GLY N N 15 106.787 0.028 . . . . . . . . . . 5161 1 187 . 1 1 56 56 GLY H H 1 10.254 0.001 . . . . . . . . . . 5161 1 188 . 1 1 56 56 GLY CA C 13 46.268 0.055 . . . . . . . . . . 5161 1 189 . 1 1 57 57 LEU N N 15 117.851 0.000 . . . . . . . . . . 5161 1 190 . 1 1 57 57 LEU H H 1 7.358 0.001 . . . . . . . . . . 5161 1 191 . 1 1 57 57 LEU CA C 13 55.934 0.012 . . . . . . . . . . 5161 1 192 . 1 1 57 57 LEU CB C 13 38.556 0.019 . . . . . . . . . . 5161 1 193 . 1 1 58 58 VAL N N 15 121.585 0.000 . . . . . . . . . . 5161 1 194 . 1 1 58 58 VAL H H 1 7.564 0.000 . . . . . . . . . . 5161 1 195 . 1 1 58 58 VAL CA C 13 65.988 0.010 . . . . . . . . . . 5161 1 196 . 1 1 58 58 VAL CB C 13 29.742 0.032 . . . . . . . . . . 5161 1 197 . 1 1 59 59 GLU N N 15 122.019 0.000 . . . . . . . . . . 5161 1 198 . 1 1 59 59 GLU H H 1 7.382 0.001 . . . . . . . . . . 5161 1 199 . 1 1 59 59 GLU CA C 13 58.928 0.004 . . . . . . . . . . 5161 1 200 . 1 1 59 59 GLU CB C 13 27.798 0.003 . . . . . . . . . . 5161 1 201 . 1 1 60 60 LEU N N 15 121.474 0.000 . . . . . . . . . . 5161 1 202 . 1 1 60 60 LEU H H 1 8.013 0.001 . . . . . . . . . . 5161 1 203 . 1 1 60 60 LEU CA C 13 59.974 0.021 . . . . . . . . . . 5161 1 204 . 1 1 60 60 LEU CB C 13 41.145 0.036 . . . . . . . . . . 5161 1 205 . 1 1 61 61 ALA N N 15 120.930 0.000 . . . . . . . . . . 5161 1 206 . 1 1 61 61 ALA H H 1 8.576 0.005 . . . . . . . . . . 5161 1 207 . 1 1 61 61 ALA CA C 13 54.556 0.000 . . . . . . . . . . 5161 1 208 . 1 1 62 62 THR N N 15 114.817 0.000 . . . . . . . . . . 5161 1 209 . 1 1 62 62 THR H H 1 7.530 0.003 . . . . . . . . . . 5161 1 210 . 1 1 62 62 THR CA C 13 66.657 0.000 . . . . . . . . . . 5161 1 211 . 1 1 62 62 THR CB C 13 67.296 0.037 . . . . . . . . . . 5161 1 212 . 1 1 63 63 ILE N N 15 119.726 2.127 . . . . . . . . . . 5161 1 213 . 1 1 63 63 ILE H H 1 7.897 0.002 . . . . . . . . . . 5161 1 214 . 1 1 63 63 ILE CA C 13 65.770 0.014 . . . . . . . . . . 5161 1 215 . 1 1 63 63 ILE CB C 13 36.906 0.085 . . . . . . . . . . 5161 1 216 . 1 1 64 64 CYS N N 15 115.472 0.000 . . . . . . . . . . 5161 1 217 . 1 1 64 64 CYS H H 1 7.837 0.000 . . . . . . . . . . 5161 1 218 . 1 1 64 64 CYS CA C 13 64.118 0.001 . . . . . . . . . . 5161 1 219 . 1 1 64 64 CYS CB C 13 26.742 0.062 . . . . . . . . . . 5161 1 220 . 1 1 65 65 ALA N N 15 117.512 0.043 . . . . . . . . . . 5161 1 221 . 1 1 65 65 ALA H H 1 8.069 0.003 . . . . . . . . . . 5161 1 222 . 1 1 65 65 ALA CA C 13 52.825 0.005 . . . . . . . . . . 5161 1 223 . 1 1 65 65 ALA CB C 13 19.589 0.000 . . . . . . . . . . 5161 1 224 . 1 1 66 66 LEU N N 15 116.418 0.042 . . . . . . . . . . 5161 1 225 . 1 1 66 66 LEU H H 1 7.760 0.004 . . . . . . . . . . 5161 1 226 . 1 1 66 66 LEU CA C 13 55.303 0.005 . . . . . . . . . . 5161 1 227 . 1 1 66 66 LEU CB C 13 41.301 0.015 . . . . . . . . . . 5161 1 228 . 1 1 67 67 CYS N N 15 122.152 0.000 . . . . . . . . . . 5161 1 229 . 1 1 67 67 CYS H H 1 8.796 0.002 . . . . . . . . . . 5161 1 230 . 1 1 67 67 CYS CA C 13 57.326 0.005 . . . . . . . . . . 5161 1 231 . 1 1 67 67 CYS CB C 13 23.985 0.008 . . . . . . . . . . 5161 1 232 . 1 1 68 68 ASN N N 15 118.759 0.017 . . . . . . . . . . 5161 1 233 . 1 1 68 68 ASN H H 1 7.365 0.004 . . . . . . . . . . 5161 1 234 . 1 1 68 68 ASN CA C 13 53.179 0.001 . . . . . . . . . . 5161 1 235 . 1 1 68 68 ASN CB C 13 39.653 0.006 . . . . . . . . . . 5161 1 236 . 1 1 69 69 ASP N N 15 126.266 0.000 . . . . . . . . . . 5161 1 237 . 1 1 69 69 ASP H H 1 9.009 0.002 . . . . . . . . . . 5161 1 238 . 1 1 69 69 ASP CA C 13 53.558 0.000 . . . . . . . . . . 5161 1 239 . 1 1 69 69 ASP CB C 13 41.852 0.058 . . . . . . . . . . 5161 1 240 . 1 1 70 70 SER N N 15 119.007 0.000 . . . . . . . . . . 5161 1 241 . 1 1 70 70 SER H H 1 8.734 0.001 . . . . . . . . . . 5161 1 242 . 1 1 70 70 SER CA C 13 57.907 0.005 . . . . . . . . . . 5161 1 243 . 1 1 70 70 SER CB C 13 65.615 0.065 . . . . . . . . . . 5161 1 244 . 1 1 71 71 SER N N 15 113.416 0.000 . . . . . . . . . . 5161 1 245 . 1 1 71 71 SER H H 1 8.833 0.000 . . . . . . . . . . 5161 1 246 . 1 1 71 71 SER CA C 13 57.487 0.007 . . . . . . . . . . 5161 1 247 . 1 1 71 71 SER CB C 13 64.360 0.005 . . . . . . . . . . 5161 1 248 . 1 1 72 72 LEU N N 15 119.469 0.000 . . . . . . . . . . 5161 1 249 . 1 1 72 72 LEU H H 1 8.665 0.002 . . . . . . . . . . 5161 1 250 . 1 1 72 72 LEU CA C 13 52.946 0.000 . . . . . . . . . . 5161 1 251 . 1 1 72 72 LEU CB C 13 45.307 0.027 . . . . . . . . . . 5161 1 252 . 1 1 73 73 ASP N N 15 121.603 0.000 . . . . . . . . . . 5161 1 253 . 1 1 73 73 ASP H H 1 8.907 0.001 . . . . . . . . . . 5161 1 254 . 1 1 73 73 ASP CA C 13 52.107 0.022 . . . . . . . . . . 5161 1 255 . 1 1 73 73 ASP CB C 13 43.562 0.076 . . . . . . . . . . 5161 1 256 . 1 1 74 74 PHE N N 15 124.255 0.000 . . . . . . . . . . 5161 1 257 . 1 1 74 74 PHE H H 1 8.979 0.002 . . . . . . . . . . 5161 1 258 . 1 1 74 74 PHE CA C 13 57.498 0.003 . . . . . . . . . . 5161 1 259 . 1 1 74 74 PHE CB C 13 39.509 0.114 . . . . . . . . . . 5161 1 260 . 1 1 75 75 ASN N N 15 126.969 0.000 . . . . . . . . . . 5161 1 261 . 1 1 75 75 ASN H H 1 8.023 0.004 . . . . . . . . . . 5161 1 262 . 1 1 75 75 ASN CA C 13 51.018 0.010 . . . . . . . . . . 5161 1 263 . 1 1 75 75 ASN CB C 13 37.231 0.074 . . . . . . . . . . 5161 1 264 . 1 1 76 76 GLU N N 15 125.365 0.000 . . . . . . . . . . 5161 1 265 . 1 1 76 76 GLU H H 1 8.750 0.001 . . . . . . . . . . 5161 1 266 . 1 1 76 76 GLU CA C 13 58.046 0.024 . . . . . . . . . . 5161 1 267 . 1 1 76 76 GLU CB C 13 29.204 0.016 . . . . . . . . . . 5161 1 268 . 1 1 77 77 THR N N 15 115.535 0.036 . . . . . . . . . . 5161 1 269 . 1 1 77 77 THR H H 1 8.035 0.001 . . . . . . . . . . 5161 1 270 . 1 1 77 77 THR CA C 13 64.922 0.011 . . . . . . . . . . 5161 1 271 . 1 1 77 77 THR CB C 13 67.695 0.005 . . . . . . . . . . 5161 1 272 . 1 1 78 78 LYS N N 15 118.754 0.012 . . . . . . . . . . 5161 1 273 . 1 1 78 78 LYS H H 1 7.331 0.004 . . . . . . . . . . 5161 1 274 . 1 1 78 78 LYS CA C 13 55.924 0.013 . . . . . . . . . . 5161 1 275 . 1 1 78 78 LYS CB C 13 34.021 0.054 . . . . . . . . . . 5161 1 276 . 1 1 79 79 GLY N N 15 109.672 0.000 . . . . . . . . . . 5161 1 277 . 1 1 79 79 GLY H H 1 8.266 0.003 . . . . . . . . . . 5161 1 278 . 1 1 79 79 GLY CA C 13 46.109 0.020 . . . . . . . . . . 5161 1 279 . 1 1 80 80 VAL N N 15 110.440 0.006 . . . . . . . . . . 5161 1 280 . 1 1 80 80 VAL H H 1 6.556 0.003 . . . . . . . . . . 5161 1 281 . 1 1 80 80 VAL CA C 13 57.828 0.007 . . . . . . . . . . 5161 1 282 . 1 1 80 80 VAL CB C 13 35.248 0.069 . . . . . . . . . . 5161 1 283 . 1 1 81 81 TYR N N 15 121.379 0.000 . . . . . . . . . . 5161 1 284 . 1 1 81 81 TYR H H 1 9.091 0.001 . . . . . . . . . . 5161 1 285 . 1 1 81 81 TYR CA C 13 58.544 0.000 . . . . . . . . . . 5161 1 286 . 1 1 81 81 TYR CB C 13 37.950 0.135 . . . . . . . . . . 5161 1 287 . 1 1 82 82 GLU N N 15 122.666 0.000 . . . . . . . . . . 5161 1 288 . 1 1 82 82 GLU H H 1 9.228 0.001 . . . . . . . . . . 5161 1 289 . 1 1 82 82 GLU CA C 13 53.800 0.001 . . . . . . . . . . 5161 1 290 . 1 1 82 82 GLU CB C 13 32.541 0.022 . . . . . . . . . . 5161 1 291 . 1 1 83 83 LYS N N 15 119.620 0.000 . . . . . . . . . . 5161 1 292 . 1 1 83 83 LYS H H 1 8.305 0.000 . . . . . . . . . . 5161 1 293 . 1 1 83 83 LYS CA C 13 54.874 0.022 . . . . . . . . . . 5161 1 294 . 1 1 83 83 LYS CB C 13 32.548 0.000 . . . . . . . . . . 5161 1 295 . 1 1 84 84 VAL N N 15 124.721 0.000 . . . . . . . . . . 5161 1 296 . 1 1 84 84 VAL H H 1 7.921 0.002 . . . . . . . . . . 5161 1 297 . 1 1 84 84 VAL CA C 13 62.040 0.007 . . . . . . . . . . 5161 1 298 . 1 1 84 84 VAL CB C 13 30.232 0.066 . . . . . . . . . . 5161 1 299 . 1 1 85 85 GLY N N 15 111.904 0.042 . . . . . . . . . . 5161 1 300 . 1 1 85 85 GLY H H 1 8.185 0.002 . . . . . . . . . . 5161 1 301 . 1 1 85 85 GLY CA C 13 42.909 0.055 . . . . . . . . . . 5161 1 302 . 1 1 86 86 GLU N N 15 121.811 0.000 . . . . . . . . . . 5161 1 303 . 1 1 86 86 GLU H H 1 8.840 0.001 . . . . . . . . . . 5161 1 304 . 1 1 86 86 GLU CA C 13 55.305 0.000 . . . . . . . . . . 5161 1 305 . 1 1 86 86 GLU CB C 13 29.763 0.000 . . . . . . . . . . 5161 1 306 . 1 1 87 87 ALA CA C 13 56.039 0.000 . . . . . . . . . . 5161 1 307 . 1 1 87 87 ALA CB C 13 18.766 0.000 . . . . . . . . . . 5161 1 308 . 1 1 88 88 THR N N 15 109.829 0.019 . . . . . . . . . . 5161 1 309 . 1 1 88 88 THR H H 1 8.496 0.002 . . . . . . . . . . 5161 1 310 . 1 1 88 88 THR CA C 13 64.508 0.022 . . . . . . . . . . 5161 1 311 . 1 1 88 88 THR CB C 13 67.818 0.018 . . . . . . . . . . 5161 1 312 . 1 1 89 89 GLU N N 15 119.191 0.000 . . . . . . . . . . 5161 1 313 . 1 1 89 89 GLU H H 1 7.068 0.001 . . . . . . . . . . 5161 1 314 . 1 1 89 89 GLU CA C 13 59.231 0.000 . . . . . . . . . . 5161 1 315 . 1 1 89 89 GLU CB C 13 27.991 0.000 . . . . . . . . . . 5161 1 316 . 1 1 93 93 THR CA C 13 66.116 0.000 . . . . . . . . . . 5161 1 317 . 1 1 93 93 THR CB C 13 67.551 0.000 . . . . . . . . . . 5161 1 318 . 1 1 94 94 THR N N 15 120.666 0.000 . . . . . . . . . . 5161 1 319 . 1 1 94 94 THR H H 1 9.036 0.005 . . . . . . . . . . 5161 1 320 . 1 1 94 94 THR CA C 13 68.616 0.000 . . . . . . . . . . 5161 1 321 . 1 1 94 94 THR CB C 13 67.659 0.000 . . . . . . . . . . 5161 1 322 . 1 1 95 95 LEU N N 15 121.420 0.031 . . . . . . . . . . 5161 1 323 . 1 1 95 95 LEU H H 1 7.488 0.003 . . . . . . . . . . 5161 1 324 . 1 1 95 95 LEU CA C 13 58.106 0.007 . . . . . . . . . . 5161 1 325 . 1 1 95 95 LEU CB C 13 40.131 0.006 . . . . . . . . . . 5161 1 326 . 1 1 96 96 VAL N N 15 119.435 0.019 . . . . . . . . . . 5161 1 327 . 1 1 96 96 VAL H H 1 7.850 0.003 . . . . . . . . . . 5161 1 328 . 1 1 96 96 VAL CA C 13 66.290 0.000 . . . . . . . . . . 5161 1 329 . 1 1 96 96 VAL CB C 13 31.066 0.016 . . . . . . . . . . 5161 1 330 . 1 1 97 97 GLU N N 15 117.399 0.022 . . . . . . . . . . 5161 1 331 . 1 1 97 97 GLU H H 1 7.515 0.002 . . . . . . . . . . 5161 1 332 . 1 1 97 97 GLU CA C 13 57.429 0.004 . . . . . . . . . . 5161 1 333 . 1 1 97 97 GLU CB C 13 28.994 0.013 . . . . . . . . . . 5161 1 334 . 1 1 98 98 LYS N N 15 117.307 0.000 . . . . . . . . . . 5161 1 335 . 1 1 98 98 LYS H H 1 7.661 0.002 . . . . . . . . . . 5161 1 336 . 1 1 98 98 LYS CA C 13 58.011 0.211 . . . . . . . . . . 5161 1 337 . 1 1 98 98 LYS CB C 13 32.628 0.000 . . . . . . . . . . 5161 1 338 . 1 1 99 99 MET N N 15 116.782 0.000 . . . . . . . . . . 5161 1 339 . 1 1 99 99 MET H H 1 8.330 0.000 . . . . . . . . . . 5161 1 340 . 1 1 99 99 MET CA C 13 57.838 0.002 . . . . . . . . . . 5161 1 341 . 1 1 99 99 MET CB C 13 34.461 0.000 . . . . . . . . . . 5161 1 342 . 1 1 100 100 ASN N N 15 113.924 0.000 . . . . . . . . . . 5161 1 343 . 1 1 100 100 ASN H H 1 7.398 0.000 . . . . . . . . . . 5161 1 344 . 1 1 100 100 ASN CA C 13 46.802 8.072 . . . . . . . . . . 5161 1 345 . 1 1 100 100 ASN CB C 13 35.347 0.000 . . . . . . . . . . 5161 1 346 . 1 1 101 101 VAL N N 15 113.977 0.000 . . . . . . . . . . 5161 1 347 . 1 1 101 101 VAL H H 1 9.370 0.002 . . . . . . . . . . 5161 1 348 . 1 1 101 101 VAL CA C 13 64.757 0.017 . . . . . . . . . . 5161 1 349 . 1 1 101 101 VAL CB C 13 30.616 0.018 . . . . . . . . . . 5161 1 350 . 1 1 102 102 PHE N N 15 114.873 0.032 . . . . . . . . . . 5161 1 351 . 1 1 102 102 PHE H H 1 7.550 0.002 . . . . . . . . . . 5161 1 352 . 1 1 102 102 PHE CA C 13 56.995 0.004 . . . . . . . . . . 5161 1 353 . 1 1 102 102 PHE CB C 13 36.965 0.020 . . . . . . . . . . 5161 1 354 . 1 1 103 103 ASN N N 15 117.968 0.000 . . . . . . . . . . 5161 1 355 . 1 1 103 103 ASN H H 1 8.165 0.002 . . . . . . . . . . 5161 1 356 . 1 1 103 103 ASN CA C 13 53.772 0.007 . . . . . . . . . . 5161 1 357 . 1 1 103 103 ASN CB C 13 35.965 0.016 . . . . . . . . . . 5161 1 358 . 1 1 104 104 THR N N 15 120.315 0.000 . . . . . . . . . . 5161 1 359 . 1 1 104 104 THR H H 1 8.966 0.002 . . . . . . . . . . 5161 1 360 . 1 1 104 104 THR CA C 13 63.316 0.002 . . . . . . . . . . 5161 1 361 . 1 1 104 104 THR CB C 13 69.130 0.007 . . . . . . . . . . 5161 1 362 . 1 1 105 105 GLU N N 15 128.968 0.023 . . . . . . . . . . 5161 1 363 . 1 1 105 105 GLU H H 1 8.968 0.001 . . . . . . . . . . 5161 1 364 . 1 1 105 105 GLU CA C 13 56.397 0.008 . . . . . . . . . . 5161 1 365 . 1 1 105 105 GLU CB C 13 27.785 0.003 . . . . . . . . . . 5161 1 366 . 1 1 106 106 VAL N N 15 119.572 0.000 . . . . . . . . . . 5161 1 367 . 1 1 106 106 VAL H H 1 8.320 0.001 . . . . . . . . . . 5161 1 368 . 1 1 106 106 VAL CA C 13 59.897 0.015 . . . . . . . . . . 5161 1 369 . 1 1 106 106 VAL CB C 13 32.544 0.003 . . . . . . . . . . 5161 1 370 . 1 1 107 107 ARG N N 15 122.841 0.000 . . . . . . . . . . 5161 1 371 . 1 1 107 107 ARG H H 1 8.438 0.002 . . . . . . . . . . 5161 1 372 . 1 1 107 107 ARG CA C 13 58.138 0.009 . . . . . . . . . . 5161 1 373 . 1 1 107 107 ARG CB C 13 28.866 0.079 . . . . . . . . . . 5161 1 374 . 1 1 108 108 ASN N N 15 114.983 0.030 . . . . . . . . . . 5161 1 375 . 1 1 108 108 ASN H H 1 8.540 0.002 . . . . . . . . . . 5161 1 376 . 1 1 108 108 ASN CA C 13 52.239 0.009 . . . . . . . . . . 5161 1 377 . 1 1 108 108 ASN CB C 13 37.727 0.023 . . . . . . . . . . 5161 1 378 . 1 1 109 109 LEU N N 15 119.392 0.006 . . . . . . . . . . 5161 1 379 . 1 1 109 109 LEU H H 1 7.059 0.001 . . . . . . . . . . 5161 1 380 . 1 1 109 109 LEU CA C 13 53.458 0.009 . . . . . . . . . . 5161 1 381 . 1 1 109 109 LEU CB C 13 41.959 0.041 . . . . . . . . . . 5161 1 382 . 1 1 110 110 SER N N 15 119.424 0.000 . . . . . . . . . . 5161 1 383 . 1 1 110 110 SER H H 1 9.085 0.001 . . . . . . . . . . 5161 1 384 . 1 1 110 110 SER CA C 13 56.765 0.016 . . . . . . . . . . 5161 1 385 . 1 1 110 110 SER CB C 13 63.972 0.070 . . . . . . . . . . 5161 1 386 . 1 1 111 111 LYS N N 15 120.921 0.009 . . . . . . . . . . 5161 1 387 . 1 1 111 111 LYS H H 1 8.587 0.000 . . . . . . . . . . 5161 1 388 . 1 1 111 111 LYS CA C 13 59.396 0.007 . . . . . . . . . . 5161 1 389 . 1 1 111 111 LYS CB C 13 29.263 0.044 . . . . . . . . . . 5161 1 390 . 1 1 112 112 VAL N N 15 116.755 0.016 . . . . . . . . . . 5161 1 391 . 1 1 112 112 VAL H H 1 7.771 0.000 . . . . . . . . . . 5161 1 392 . 1 1 112 112 VAL CA C 13 65.057 0.012 . . . . . . . . . . 5161 1 393 . 1 1 112 112 VAL CB C 13 31.588 0.014 . . . . . . . . . . 5161 1 394 . 1 1 113 113 GLU N N 15 120.933 0.000 . . . . . . . . . . 5161 1 395 . 1 1 113 113 GLU H H 1 7.580 0.001 . . . . . . . . . . 5161 1 396 . 1 1 113 113 GLU CA C 13 57.812 0.007 . . . . . . . . . . 5161 1 397 . 1 1 113 113 GLU CB C 13 29.863 0.006 . . . . . . . . . . 5161 1 398 . 1 1 114 114 ARG N N 15 118.350 0.023 . . . . . . . . . . 5161 1 399 . 1 1 114 114 ARG H H 1 8.790 0.001 . . . . . . . . . . 5161 1 400 . 1 1 114 114 ARG CA C 13 56.173 0.017 . . . . . . . . . . 5161 1 401 . 1 1 114 114 ARG CB C 13 28.280 0.005 . . . . . . . . . . 5161 1 402 . 1 1 115 115 ALA N N 15 117.260 0.000 . . . . . . . . . . 5161 1 403 . 1 1 115 115 ALA H H 1 7.193 0.002 . . . . . . . . . . 5161 1 404 . 1 1 115 115 ALA CA C 13 55.284 0.004 . . . . . . . . . . 5161 1 405 . 1 1 115 115 ALA CB C 13 18.738 0.000 . . . . . . . . . . 5161 1 406 . 1 1 116 116 ASN N N 15 107.135 0.023 . . . . . . . . . . 5161 1 407 . 1 1 116 116 ASN H H 1 7.063 0.001 . . . . . . . . . . 5161 1 408 . 1 1 116 116 ASN CA C 13 51.443 0.006 . . . . . . . . . . 5161 1 409 . 1 1 116 116 ASN CB C 13 39.867 0.052 . . . . . . . . . . 5161 1 410 . 1 1 117 117 ALA N N 15 123.865 0.000 . . . . . . . . . . 5161 1 411 . 1 1 117 117 ALA H H 1 7.289 0.001 . . . . . . . . . . 5161 1 412 . 1 1 117 117 ALA CA C 13 56.000 0.009 . . . . . . . . . . 5161 1 413 . 1 1 117 117 ALA CB C 13 18.761 0.000 . . . . . . . . . . 5161 1 414 . 1 1 118 118 CYS N N 15 122.270 0.000 . . . . . . . . . . 5161 1 415 . 1 1 118 118 CYS H H 1 11.980 0.000 . . . . . . . . . . 5161 1 416 . 1 1 118 118 CYS CA C 13 62.167 0.048 . . . . . . . . . . 5161 1 417 . 1 1 118 118 CYS CB C 13 26.944 0.123 . . . . . . . . . . 5161 1 418 . 1 1 119 119 ASN N N 15 126.174 0.000 . . . . . . . . . . 5161 1 419 . 1 1 119 119 ASN H H 1 10.285 0.006 . . . . . . . . . . 5161 1 420 . 1 1 119 119 ASN CA C 13 57.686 0.016 . . . . . . . . . . 5161 1 421 . 1 1 119 119 ASN CB C 13 39.665 0.003 . . . . . . . . . . 5161 1 422 . 1 1 120 120 SER N N 15 114.312 0.039 . . . . . . . . . . 5161 1 423 . 1 1 120 120 SER H H 1 8.516 0.003 . . . . . . . . . . 5161 1 424 . 1 1 120 120 SER CA C 13 62.042 0.184 . . . . . . . . . . 5161 1 425 . 1 1 120 120 SER CB C 13 62.459 0.000 . . . . . . . . . . 5161 1 426 . 1 1 121 121 VAL N N 15 120.450 0.000 . . . . . . . . . . 5161 1 427 . 1 1 121 121 VAL H H 1 7.108 0.004 . . . . . . . . . . 5161 1 428 . 1 1 121 121 VAL CA C 13 65.519 0.015 . . . . . . . . . . 5161 1 429 . 1 1 121 121 VAL CB C 13 31.017 0.062 . . . . . . . . . . 5161 1 430 . 1 1 122 122 ILE N N 15 119.533 0.000 . . . . . . . . . . 5161 1 431 . 1 1 122 122 ILE H H 1 6.993 0.001 . . . . . . . . . . 5161 1 432 . 1 1 122 122 ILE CA C 13 64.949 0.015 . . . . . . . . . . 5161 1 433 . 1 1 122 122 ILE CB C 13 36.805 0.014 . . . . . . . . . . 5161 1 434 . 1 1 123 123 ARG N N 15 117.140 0.045 . . . . . . . . . . 5161 1 435 . 1 1 123 123 ARG H H 1 8.141 0.001 . . . . . . . . . . 5161 1 436 . 1 1 123 123 ARG CA C 13 58.176 0.025 . . . . . . . . . . 5161 1 437 . 1 1 123 123 ARG CB C 13 29.209 0.009 . . . . . . . . . . 5161 1 438 . 1 1 124 124 GLN N N 15 114.143 0.000 . . . . . . . . . . 5161 1 439 . 1 1 124 124 GLN H H 1 7.311 0.002 . . . . . . . . . . 5161 1 440 . 1 1 124 124 GLN CA C 13 55.760 0.024 . . . . . . . . . . 5161 1 441 . 1 1 124 124 GLN CB C 13 28.265 0.008 . . . . . . . . . . 5161 1 442 . 1 1 125 125 LEU N N 15 119.357 0.026 . . . . . . . . . . 5161 1 443 . 1 1 125 125 LEU H H 1 7.736 0.002 . . . . . . . . . . 5161 1 444 . 1 1 125 125 LEU CA C 13 56.199 0.004 . . . . . . . . . . 5161 1 445 . 1 1 125 125 LEU CB C 13 42.287 0.010 . . . . . . . . . . 5161 1 446 . 1 1 126 126 MET N N 15 115.908 0.000 . . . . . . . . . . 5161 1 447 . 1 1 126 126 MET H H 1 7.439 0.001 . . . . . . . . . . 5161 1 448 . 1 1 126 126 MET CA C 13 52.927 0.010 . . . . . . . . . . 5161 1 449 . 1 1 126 126 MET CB C 13 35.650 0.000 . . . . . . . . . . 5161 1 450 . 1 1 127 127 LYS N N 15 122.135 0.000 . . . . . . . . . . 5161 1 451 . 1 1 127 127 LYS H H 1 9.172 0.002 . . . . . . . . . . 5161 1 452 . 1 1 127 127 LYS CA C 13 54.173 0.003 . . . . . . . . . . 5161 1 453 . 1 1 127 127 LYS CB C 13 32.536 0.017 . . . . . . . . . . 5161 1 454 . 1 1 128 128 LYS N N 15 127.549 0.000 . . . . . . . . . . 5161 1 455 . 1 1 128 128 LYS H H 1 8.835 0.002 . . . . . . . . . . 5161 1 456 . 1 1 128 128 LYS CA C 13 55.993 0.003 . . . . . . . . . . 5161 1 457 . 1 1 128 128 LYS CB C 13 30.643 0.003 . . . . . . . . . . 5161 1 458 . 1 1 129 129 GLU N N 15 129.988 0.000 . . . . . . . . . . 5161 1 459 . 1 1 129 129 GLU H H 1 9.552 0.001 . . . . . . . . . . 5161 1 460 . 1 1 129 129 GLU CA C 13 57.621 0.005 . . . . . . . . . . 5161 1 461 . 1 1 129 129 GLU CB C 13 29.218 0.002 . . . . . . . . . . 5161 1 462 . 1 1 130 130 PHE N N 15 109.773 0.013 . . . . . . . . . . 5161 1 463 . 1 1 130 130 PHE H H 1 7.317 0.002 . . . . . . . . . . 5161 1 464 . 1 1 130 130 PHE CA C 13 56.024 0.016 . . . . . . . . . . 5161 1 465 . 1 1 130 130 PHE CB C 13 38.726 0.003 . . . . . . . . . . 5161 1 466 . 1 1 131 131 THR N N 15 117.515 0.000 . . . . . . . . . . 5161 1 467 . 1 1 131 131 THR H H 1 8.754 0.000 . . . . . . . . . . 5161 1 468 . 1 1 131 131 THR CA C 13 61.651 0.023 . . . . . . . . . . 5161 1 469 . 1 1 131 131 THR CB C 13 70.618 0.049 . . . . . . . . . . 5161 1 470 . 1 1 132 132 LEU N N 15 129.028 0.000 . . . . . . . . . . 5161 1 471 . 1 1 132 132 LEU H H 1 9.361 0.001 . . . . . . . . . . 5161 1 472 . 1 1 132 132 LEU CA C 13 53.659 0.001 . . . . . . . . . . 5161 1 473 . 1 1 132 132 LEU CB C 13 36.331 0.004 . . . . . . . . . . 5161 1 474 . 1 1 133 133 GLU N N 15 123.220 0.000 . . . . . . . . . . 5161 1 475 . 1 1 133 133 GLU H H 1 8.642 0.000 . . . . . . . . . . 5161 1 476 . 1 1 133 133 GLU CA C 13 56.424 0.015 . . . . . . . . . . 5161 1 477 . 1 1 133 133 GLU CB C 13 29.335 0.118 . . . . . . . . . . 5161 1 478 . 1 1 134 134 PHE N N 15 123.768 0.000 . . . . . . . . . . 5161 1 479 . 1 1 134 134 PHE H H 1 9.120 0.003 . . . . . . . . . . 5161 1 480 . 1 1 134 134 PHE CA C 13 58.252 0.013 . . . . . . . . . . 5161 1 481 . 1 1 134 134 PHE CB C 13 39.760 0.086 . . . . . . . . . . 5161 1 482 . 1 1 135 135 SER N N 15 119.057 0.000 . . . . . . . . . . 5161 1 483 . 1 1 135 135 SER H H 1 6.436 0.003 . . . . . . . . . . 5161 1 484 . 1 1 135 135 SER CA C 13 56.077 0.024 . . . . . . . . . . 5161 1 485 . 1 1 135 135 SER CB C 13 65.332 0.000 . . . . . . . . . . 5161 1 486 . 1 1 136 136 ARG N N 15 122.811 0.000 . . . . . . . . . . 5161 1 487 . 1 1 136 136 ARG H H 1 9.079 0.003 . . . . . . . . . . 5161 1 488 . 1 1 136 136 ARG CA C 13 57.819 0.000 . . . . . . . . . . 5161 1 489 . 1 1 136 136 ARG CB C 13 29.200 0.009 . . . . . . . . . . 5161 1 490 . 1 1 137 137 ASP N N 15 116.273 0.042 . . . . . . . . . . 5161 1 491 . 1 1 137 137 ASP H H 1 8.498 0.001 . . . . . . . . . . 5161 1 492 . 1 1 137 137 ASP CA C 13 54.979 0.001 . . . . . . . . . . 5161 1 493 . 1 1 137 137 ASP CB C 13 38.739 0.013 . . . . . . . . . . 5161 1 494 . 1 1 138 138 ARG N N 15 116.577 0.000 . . . . . . . . . . 5161 1 495 . 1 1 138 138 ARG H H 1 7.283 0.003 . . . . . . . . . . 5161 1 496 . 1 1 138 138 ARG CA C 13 53.757 0.000 . . . . . . . . . . 5161 1 497 . 1 1 138 138 ARG CB C 13 31.749 0.000 . . . . . . . . . . 5161 1 498 . 1 1 140 140 SER CA C 13 56.979 0.000 . . . . . . . . . . 5161 1 499 . 1 1 140 140 SER CB C 13 64.648 0.000 . . . . . . . . . . 5161 1 500 . 1 1 141 141 MET N N 15 113.884 0.034 . . . . . . . . . . 5161 1 501 . 1 1 141 141 MET H H 1 8.733 0.002 . . . . . . . . . . 5161 1 502 . 1 1 141 141 MET CA C 13 53.571 0.010 . . . . . . . . . . 5161 1 503 . 1 1 141 141 MET CB C 13 35.410 0.013 . . . . . . . . . . 5161 1 504 . 1 1 142 142 SER N N 15 111.600 0.000 . . . . . . . . . . 5161 1 505 . 1 1 142 142 SER H H 1 8.438 0.001 . . . . . . . . . . 5161 1 506 . 1 1 142 142 SER CA C 13 57.120 0.009 . . . . . . . . . . 5161 1 507 . 1 1 142 142 SER CB C 13 67.294 0.043 . . . . . . . . . . 5161 1 508 . 1 1 143 143 VAL N N 15 109.349 0.006 . . . . . . . . . . 5161 1 509 . 1 1 143 143 VAL H H 1 8.625 0.002 . . . . . . . . . . 5161 1 510 . 1 1 143 143 VAL CA C 13 57.990 0.036 . . . . . . . . . . 5161 1 511 . 1 1 143 143 VAL CB C 13 34.346 0.038 . . . . . . . . . . 5161 1 512 . 1 1 144 144 TYR N N 15 127.322 0.000 . . . . . . . . . . 5161 1 513 . 1 1 144 144 TYR H H 1 8.390 0.004 . . . . . . . . . . 5161 1 514 . 1 1 144 144 TYR CA C 13 55.861 0.009 . . . . . . . . . . 5161 1 515 . 1 1 144 144 TYR CB C 13 40.142 0.004 . . . . . . . . . . 5161 1 516 . 1 1 145 145 CYS N N 15 125.144 0.000 . . . . . . . . . . 5161 1 517 . 1 1 145 145 CYS H H 1 8.884 0.002 . . . . . . . . . . 5161 1 518 . 1 1 145 145 CYS CA C 13 56.296 0.003 . . . . . . . . . . 5161 1 519 . 1 1 145 145 CYS CB C 13 33.226 0.003 . . . . . . . . . . 5161 1 520 . 1 1 146 146 SER N N 15 117.145 0.000 . . . . . . . . . . 5161 1 521 . 1 1 146 146 SER H H 1 9.078 0.002 . . . . . . . . . . 5161 1 522 . 1 1 146 146 SER CA C 13 53.811 0.000 . . . . . . . . . . 5161 1 523 . 1 1 146 146 SER CB C 13 64.355 0.000 . . . . . . . . . . 5161 1 524 . 1 1 147 147 PRO CA C 13 62.770 0.000 . . . . . . . . . . 5161 1 525 . 1 1 147 147 PRO CB C 13 31.111 0.000 . . . . . . . . . . 5161 1 526 . 1 1 148 148 ALA N N 15 125.655 0.000 . . . . . . . . . . 5161 1 527 . 1 1 148 148 ALA H H 1 8.144 0.000 . . . . . . . . . . 5161 1 528 . 1 1 148 148 ALA CA C 13 52.227 0.007 . . . . . . . . . . 5161 1 529 . 1 1 148 148 ALA CB C 13 18.407 0.000 . . . . . . . . . . 5161 1 530 . 1 1 149 149 LYS N N 15 119.153 0.017 . . . . . . . . . . 5161 1 531 . 1 1 149 149 LYS H H 1 8.255 0.001 . . . . . . . . . . 5161 1 532 . 1 1 149 149 LYS CA C 13 55.894 0.003 . . . . . . . . . . 5161 1 533 . 1 1 149 149 LYS CB C 13 31.996 0.073 . . . . . . . . . . 5161 1 534 . 1 1 150 150 SER N N 15 116.174 0.027 . . . . . . . . . . 5161 1 535 . 1 1 150 150 SER H H 1 8.347 0.002 . . . . . . . . . . 5161 1 536 . 1 1 150 150 SER CA C 13 58.207 0.073 . . . . . . . . . . 5161 1 537 . 1 1 150 150 SER CB C 13 62.982 0.040 . . . . . . . . . . 5161 1 538 . 1 1 151 151 SER N N 15 117.723 0.000 . . . . . . . . . . 5161 1 539 . 1 1 151 151 SER H H 1 8.245 0.000 . . . . . . . . . . 5161 1 540 . 1 1 151 151 SER CA C 13 58.025 0.000 . . . . . . . . . . 5161 1 541 . 1 1 151 151 SER CB C 13 63.427 0.000 . . . . . . . . . . 5161 1 542 . 1 1 152 152 ARG N N 15 122.197 0.025 . . . . . . . . . . 5161 1 543 . 1 1 152 152 ARG H H 1 8.323 0.002 . . . . . . . . . . 5161 1 544 . 1 1 152 152 ARG CA C 13 55.624 0.032 . . . . . . . . . . 5161 1 545 . 1 1 152 152 ARG CB C 13 29.210 0.001 . . . . . . . . . . 5161 1 546 . 1 1 153 153 ALA N N 15 123.143 0.000 . . . . . . . . . . 5161 1 547 . 1 1 153 153 ALA H H 1 8.073 0.000 . . . . . . . . . . 5161 1 548 . 1 1 153 153 ALA CA C 13 52.481 0.033 . . . . . . . . . . 5161 1 549 . 1 1 153 153 ALA CB C 13 18.534 0.000 . . . . . . . . . . 5161 1 550 . 1 1 154 154 ALA N N 15 121.679 0.000 . . . . . . . . . . 5161 1 551 . 1 1 154 154 ALA H H 1 8.186 0.000 . . . . . . . . . . 5161 1 552 . 1 1 154 154 ALA CA C 13 52.032 0.024 . . . . . . . . . . 5161 1 553 . 1 1 155 155 VAL N N 15 118.021 0.041 . . . . . . . . . . 5161 1 554 . 1 1 155 155 VAL H H 1 7.895 0.001 . . . . . . . . . . 5161 1 555 . 1 1 155 155 VAL CA C 13 61.897 0.010 . . . . . . . . . . 5161 1 556 . 1 1 155 155 VAL CB C 13 32.084 0.019 . . . . . . . . . . 5161 1 557 . 1 1 156 156 GLY N N 15 110.255 0.013 . . . . . . . . . . 5161 1 558 . 1 1 156 156 GLY H H 1 7.998 0.002 . . . . . . . . . . 5161 1 559 . 1 1 156 156 GLY CA C 13 43.879 0.040 . . . . . . . . . . 5161 1 560 . 1 1 157 157 ASN N N 15 117.689 0.019 . . . . . . . . . . 5161 1 561 . 1 1 157 157 ASN H H 1 8.010 0.003 . . . . . . . . . . 5161 1 562 . 1 1 157 157 ASN CA C 13 52.693 0.052 . . . . . . . . . . 5161 1 563 . 1 1 157 157 ASN CB C 13 37.328 0.025 . . . . . . . . . . 5161 1 564 . 1 1 158 158 LYS N N 15 115.129 0.000 . . . . . . . . . . 5161 1 565 . 1 1 158 158 LYS H H 1 8.062 0.000 . . . . . . . . . . 5161 1 566 . 1 1 158 158 LYS CA C 13 52.950 0.000 . . . . . . . . . . 5161 1 567 . 1 1 158 158 LYS CB C 13 37.280 0.000 . . . . . . . . . . 5161 1 568 . 1 1 159 159 MET N N 15 114.162 0.000 . . . . . . . . . . 5161 1 569 . 1 1 159 159 MET H H 1 6.921 0.004 . . . . . . . . . . 5161 1 570 . 1 1 159 159 MET CA C 13 52.989 0.000 . . . . . . . . . . 5161 1 571 . 1 1 159 159 MET CB C 13 36.347 0.023 . . . . . . . . . . 5161 1 572 . 1 1 160 160 PHE N N 15 121.611 0.015 . . . . . . . . . . 5161 1 573 . 1 1 160 160 PHE H H 1 8.458 0.000 . . . . . . . . . . 5161 1 574 . 1 1 160 160 PHE CA C 13 55.278 0.014 . . . . . . . . . . 5161 1 575 . 1 1 160 160 PHE CB C 13 40.562 0.045 . . . . . . . . . . 5161 1 576 . 1 1 161 161 VAL N N 15 124.965 0.000 . . . . . . . . . . 5161 1 577 . 1 1 161 161 VAL H H 1 9.755 0.002 . . . . . . . . . . 5161 1 578 . 1 1 161 161 VAL CA C 13 60.263 0.001 . . . . . . . . . . 5161 1 579 . 1 1 161 161 VAL CB C 13 34.064 0.070 . . . . . . . . . . 5161 1 580 . 1 1 162 162 LYS N N 15 122.658 0.000 . . . . . . . . . . 5161 1 581 . 1 1 162 162 LYS H H 1 8.613 0.001 . . . . . . . . . . 5161 1 582 . 1 1 162 162 LYS CA C 13 52.712 0.019 . . . . . . . . . . 5161 1 583 . 1 1 162 162 LYS CB C 13 36.727 0.092 . . . . . . . . . . 5161 1 584 . 1 1 163 163 GLY N N 15 106.636 0.000 . . . . . . . . . . 5161 1 585 . 1 1 163 163 GLY H H 1 8.459 0.000 . . . . . . . . . . 5161 1 586 . 1 1 163 163 GLY CA C 13 45.619 0.049 . . . . . . . . . . 5161 1 587 . 1 1 164 164 ALA N N 15 125.296 0.000 . . . . . . . . . . 5161 1 588 . 1 1 164 164 ALA H H 1 8.706 0.003 . . . . . . . . . . 5161 1 589 . 1 1 164 164 ALA CA C 13 50.199 0.000 . . . . . . . . . . 5161 1 590 . 1 1 164 164 ALA CB C 13 17.400 0.000 . . . . . . . . . . 5161 1 591 . 1 1 165 165 PRO CA C 13 65.801 0.000 . . . . . . . . . . 5161 1 592 . 1 1 165 165 PRO CB C 13 31.840 0.000 . . . . . . . . . . 5161 1 593 . 1 1 166 166 GLU N N 15 116.488 0.000 . . . . . . . . . . 5161 1 594 . 1 1 166 166 GLU H H 1 9.549 0.001 . . . . . . . . . . 5161 1 595 . 1 1 166 166 GLU CA C 13 60.604 0.007 . . . . . . . . . . 5161 1 596 . 1 1 166 166 GLU CB C 13 27.510 0.028 . . . . . . . . . . 5161 1 597 . 1 1 167 167 GLY N N 15 105.240 0.017 . . . . . . . . . . 5161 1 598 . 1 1 167 167 GLY H H 1 7.774 0.002 . . . . . . . . . . 5161 1 599 . 1 1 167 167 GLY CA C 13 46.297 0.032 . . . . . . . . . . 5161 1 600 . 1 1 168 168 VAL N N 15 120.316 0.024 . . . . . . . . . . 5161 1 601 . 1 1 168 168 VAL H H 1 7.476 0.001 . . . . . . . . . . 5161 1 602 . 1 1 168 168 VAL CA C 13 65.974 0.015 . . . . . . . . . . 5161 1 603 . 1 1 168 168 VAL CB C 13 31.588 0.005 . . . . . . . . . . 5161 1 604 . 1 1 169 169 ILE N N 15 119.846 0.004 . . . . . . . . . . 5161 1 605 . 1 1 169 169 ILE H H 1 8.690 0.003 . . . . . . . . . . 5161 1 606 . 1 1 169 169 ILE CA C 13 65.431 0.000 . . . . . . . . . . 5161 1 607 . 1 1 169 169 ILE CB C 13 35.796 0.032 . . . . . . . . . . 5161 1 608 . 1 1 170 170 ASP N N 15 119.371 0.018 . . . . . . . . . . 5161 1 609 . 1 1 170 170 ASP H H 1 7.918 0.001 . . . . . . . . . . 5161 1 610 . 1 1 170 170 ASP CA C 13 56.341 0.100 . . . . . . . . . . 5161 1 611 . 1 1 170 170 ASP CB C 13 40.143 0.003 . . . . . . . . . . 5161 1 612 . 1 1 171 171 ARG N N 15 118.158 0.038 . . . . . . . . . . 5161 1 613 . 1 1 171 171 ARG H H 1 7.385 0.001 . . . . . . . . . . 5161 1 614 . 1 1 171 171 ARG CA C 13 56.199 0.000 . . . . . . . . . . 5161 1 615 . 1 1 171 171 ARG CB C 13 29.224 0.002 . . . . . . . . . . 5161 1 616 . 1 1 172 172 CYS N N 15 116.302 0.025 . . . . . . . . . . 5161 1 617 . 1 1 172 172 CYS H H 1 7.519 0.003 . . . . . . . . . . 5161 1 618 . 1 1 172 172 CYS CA C 13 57.861 0.006 . . . . . . . . . . 5161 1 619 . 1 1 172 172 CYS CB C 13 27.915 0.062 . . . . . . . . . . 5161 1 620 . 1 1 173 173 ASN N N 15 120.342 0.039 . . . . . . . . . . 5161 1 621 . 1 1 173 173 ASN H H 1 8.630 0.003 . . . . . . . . . . 5161 1 622 . 1 1 173 173 ASN CA C 13 51.881 0.027 . . . . . . . . . . 5161 1 623 . 1 1 173 173 ASN CB C 13 39.184 0.000 . . . . . . . . . . 5161 1 624 . 1 1 174 174 TYR N N 15 119.620 0.000 . . . . . . . . . . 5161 1 625 . 1 1 174 174 TYR H H 1 8.376 0.004 . . . . . . . . . . 5161 1 626 . 1 1 174 174 TYR CA C 13 55.074 0.009 . . . . . . . . . . 5161 1 627 . 1 1 174 174 TYR CB C 13 42.128 0.092 . . . . . . . . . . 5161 1 628 . 1 1 175 175 VAL N N 15 118.505 0.000 . . . . . . . . . . 5161 1 629 . 1 1 175 175 VAL H H 1 9.946 0.002 . . . . . . . . . . 5161 1 630 . 1 1 175 175 VAL CA C 13 59.854 0.005 . . . . . . . . . . 5161 1 631 . 1 1 175 175 VAL CB C 13 33.972 0.009 . . . . . . . . . . 5161 1 632 . 1 1 176 176 ARG N N 15 127.448 0.000 . . . . . . . . . . 5161 1 633 . 1 1 176 176 ARG H H 1 9.098 0.001 . . . . . . . . . . 5161 1 634 . 1 1 176 176 ARG CA C 13 53.452 0.028 . . . . . . . . . . 5161 1 635 . 1 1 176 176 ARG CB C 13 28.276 0.002 . . . . . . . . . . 5161 1 636 . 1 1 177 177 VAL N N 15 130.249 0.000 . . . . . . . . . . 5161 1 637 . 1 1 177 177 VAL H H 1 8.908 0.001 . . . . . . . . . . 5161 1 638 . 1 1 177 177 VAL CA C 13 60.338 0.018 . . . . . . . . . . 5161 1 639 . 1 1 177 177 VAL CB C 13 30.639 0.027 . . . . . . . . . . 5161 1 640 . 1 1 178 178 GLY N N 15 119.125 0.033 . . . . . . . . . . 5161 1 641 . 1 1 178 178 GLY H H 1 9.866 0.000 . . . . . . . . . . 5161 1 642 . 1 1 178 178 GLY CA C 13 47.245 0.020 . . . . . . . . . . 5161 1 643 . 1 1 179 179 THR N N 15 117.644 0.000 . . . . . . . . . . 5161 1 644 . 1 1 179 179 THR H H 1 8.846 0.001 . . . . . . . . . . 5161 1 645 . 1 1 179 179 THR CA C 13 61.278 0.001 . . . . . . . . . . 5161 1 646 . 1 1 179 179 THR CB C 13 68.398 0.224 . . . . . . . . . . 5161 1 647 . 1 1 180 180 THR N N 15 118.465 0.036 . . . . . . . . . . 5161 1 648 . 1 1 180 180 THR H H 1 8.219 0.003 . . . . . . . . . . 5161 1 649 . 1 1 180 180 THR CA C 13 60.396 0.008 . . . . . . . . . . 5161 1 650 . 1 1 180 180 THR CB C 13 70.554 0.001 . . . . . . . . . . 5161 1 651 . 1 1 181 181 ARG N N 15 120.605 0.000 . . . . . . . . . . 5161 1 652 . 1 1 181 181 ARG H H 1 8.666 0.001 . . . . . . . . . . 5161 1 653 . 1 1 181 181 ARG CA C 13 54.143 0.024 . . . . . . . . . . 5161 1 654 . 1 1 181 181 ARG CB C 13 32.771 0.198 . . . . . . . . . . 5161 1 655 . 1 1 182 182 VAL N N 15 119.056 0.000 . . . . . . . . . . 5161 1 656 . 1 1 182 182 VAL H H 1 8.991 0.003 . . . . . . . . . . 5161 1 657 . 1 1 182 182 VAL CA C 13 57.804 0.000 . . . . . . . . . . 5161 1 658 . 1 1 183 183 PRO CA C 13 61.313 0.000 . . . . . . . . . . 5161 1 659 . 1 1 183 183 PRO CB C 13 28.212 0.000 . . . . . . . . . . 5161 1 660 . 1 1 184 184 MET N N 15 121.414 0.000 . . . . . . . . . . 5161 1 661 . 1 1 184 184 MET H H 1 7.724 0.003 . . . . . . . . . . 5161 1 662 . 1 1 184 184 MET CA C 13 54.554 0.020 . . . . . . . . . . 5161 1 663 . 1 1 184 184 MET CB C 13 30.512 0.130 . . . . . . . . . . 5161 1 664 . 1 1 185 185 THR N N 15 117.599 0.000 . . . . . . . . . . 5161 1 665 . 1 1 185 185 THR H H 1 6.840 0.004 . . . . . . . . . . 5161 1 666 . 1 1 185 185 THR CA C 13 58.906 0.006 . . . . . . . . . . 5161 1 667 . 1 1 185 185 THR CB C 13 70.794 0.007 . . . . . . . . . . 5161 1 668 . 1 1 186 186 GLY N N 15 108.688 0.010 . . . . . . . . . . 5161 1 669 . 1 1 186 186 GLY H H 1 9.065 0.000 . . . . . . . . . . 5161 1 670 . 1 1 186 186 GLY CA C 13 47.775 0.010 . . . . . . . . . . 5161 1 671 . 1 1 187 187 PRO CA C 13 64.550 0.000 . . . . . . . . . . 5161 1 672 . 1 1 187 187 PRO CB C 13 31.119 0.000 . . . . . . . . . . 5161 1 673 . 1 1 188 188 VAL N N 15 118.718 0.000 . . . . . . . . . . 5161 1 674 . 1 1 188 188 VAL H H 1 6.906 0.000 . . . . . . . . . . 5161 1 675 . 1 1 188 188 VAL CA C 13 65.238 0.000 . . . . . . . . . . 5161 1 676 . 1 1 188 188 VAL CB C 13 31.293 0.000 . . . . . . . . . . 5161 1 677 . 1 1 189 189 LYS N N 15 121.148 0.000 . . . . . . . . . . 5161 1 678 . 1 1 189 189 LYS H H 1 8.125 0.002 . . . . . . . . . . 5161 1 679 . 1 1 189 189 LYS CA C 13 60.031 0.026 . . . . . . . . . . 5161 1 680 . 1 1 189 189 LYS CB C 13 31.564 0.000 . . . . . . . . . . 5161 1 681 . 1 1 190 190 GLU N N 15 115.390 0.047 . . . . . . . . . . 5161 1 682 . 1 1 190 190 GLU H H 1 8.525 0.001 . . . . . . . . . . 5161 1 683 . 1 1 190 190 GLU CA C 13 58.333 0.090 . . . . . . . . . . 5161 1 684 . 1 1 190 190 GLU CB C 13 28.305 0.031 . . . . . . . . . . 5161 1 685 . 1 1 191 191 LYS N N 15 121.578 0.000 . . . . . . . . . . 5161 1 686 . 1 1 191 191 LYS H H 1 7.582 0.004 . . . . . . . . . . 5161 1 687 . 1 1 191 191 LYS CA C 13 57.422 0.000 . . . . . . . . . . 5161 1 688 . 1 1 191 191 LYS CB C 13 29.861 0.000 . . . . . . . . . . 5161 1 689 . 1 1 193 193 LEU CA C 13 56.941 0.000 . . . . . . . . . . 5161 1 690 . 1 1 193 193 LEU CB C 13 40.004 0.000 . . . . . . . . . . 5161 1 691 . 1 1 194 194 SER N N 15 116.779 0.000 . . . . . . . . . . 5161 1 692 . 1 1 194 194 SER H H 1 8.289 0.002 . . . . . . . . . . 5161 1 693 . 1 1 194 194 SER CA C 13 61.192 0.045 . . . . . . . . . . 5161 1 694 . 1 1 194 194 SER CB C 13 62.064 0.062 . . . . . . . . . . 5161 1 695 . 1 1 195 195 VAL N N 15 125.258 0.000 . . . . . . . . . . 5161 1 696 . 1 1 195 195 VAL H H 1 7.348 0.001 . . . . . . . . . . 5161 1 697 . 1 1 195 195 VAL CA C 13 65.560 0.006 . . . . . . . . . . 5161 1 698 . 1 1 195 195 VAL CB C 13 29.612 0.082 . . . . . . . . . . 5161 1 699 . 1 1 196 196 ILE N N 15 118.355 0.000 . . . . . . . . . . 5161 1 700 . 1 1 196 196 ILE H H 1 7.231 0.005 . . . . . . . . . . 5161 1 701 . 1 1 196 196 ILE CA C 13 64.730 0.005 . . . . . . . . . . 5161 1 702 . 1 1 196 196 ILE CB C 13 37.229 0.017 . . . . . . . . . . 5161 1 703 . 1 1 197 197 LYS N N 15 120.011 0.027 . . . . . . . . . . 5161 1 704 . 1 1 197 197 LYS H H 1 8.038 0.002 . . . . . . . . . . 5161 1 705 . 1 1 197 197 LYS CA C 13 58.741 0.024 . . . . . . . . . . 5161 1 706 . 1 1 197 197 LYS CB C 13 30.840 0.047 . . . . . . . . . . 5161 1 707 . 1 1 198 198 GLU N N 15 122.458 0.000 . . . . . . . . . . 5161 1 708 . 1 1 198 198 GLU H H 1 7.918 0.000 . . . . . . . . . . 5161 1 709 . 1 1 198 198 GLU CA C 13 58.851 0.000 . . . . . . . . . . 5161 1 710 . 1 1 198 198 GLU CB C 13 28.252 0.009 . . . . . . . . . . 5161 1 711 . 1 1 199 199 TRP N N 15 120.552 0.000 . . . . . . . . . . 5161 1 712 . 1 1 199 199 TRP H H 1 8.990 0.001 . . . . . . . . . . 5161 1 713 . 1 1 199 199 TRP CA C 13 57.511 0.003 . . . . . . . . . . 5161 1 714 . 1 1 199 199 TRP CB C 13 28.942 0.000 . . . . . . . . . . 5161 1 715 . 1 1 200 200 GLY N N 15 105.017 0.014 . . . . . . . . . . 5161 1 716 . 1 1 200 200 GLY H H 1 8.198 0.002 . . . . . . . . . . 5161 1 717 . 1 1 200 200 GLY CA C 13 45.292 0.040 . . . . . . . . . . 5161 1 718 . 1 1 201 201 THR N N 15 113.271 0.017 . . . . . . . . . . 5161 1 719 . 1 1 201 201 THR H H 1 7.787 0.000 . . . . . . . . . . 5161 1 720 . 1 1 201 201 THR CA C 13 61.652 0.017 . . . . . . . . . . 5161 1 721 . 1 1 201 201 THR CB C 13 70.108 0.043 . . . . . . . . . . 5161 1 722 . 1 1 202 202 GLY N N 15 110.967 0.000 . . . . . . . . . . 5161 1 723 . 1 1 202 202 GLY H H 1 8.204 0.001 . . . . . . . . . . 5161 1 724 . 1 1 202 202 GLY CA C 13 44.359 0.072 . . . . . . . . . . 5161 1 725 . 1 1 203 203 ARG N N 15 120.760 0.028 . . . . . . . . . . 5161 1 726 . 1 1 203 203 ARG H H 1 8.345 0.002 . . . . . . . . . . 5161 1 727 . 1 1 203 203 ARG CA C 13 56.807 0.009 . . . . . . . . . . 5161 1 728 . 1 1 203 203 ARG CB C 13 29.568 0.060 . . . . . . . . . . 5161 1 729 . 1 1 204 204 ASP N N 15 119.241 0.033 . . . . . . . . . . 5161 1 730 . 1 1 204 204 ASP H H 1 8.376 0.000 . . . . . . . . . . 5161 1 731 . 1 1 204 204 ASP CA C 13 53.838 0.003 . . . . . . . . . . 5161 1 732 . 1 1 204 204 ASP CB C 13 40.357 0.001 . . . . . . . . . . 5161 1 733 . 1 1 205 205 THR N N 15 112.895 0.025 . . . . . . . . . . 5161 1 734 . 1 1 205 205 THR H H 1 7.845 0.002 . . . . . . . . . . 5161 1 735 . 1 1 205 205 THR CA C 13 61.380 0.003 . . . . . . . . . . 5161 1 736 . 1 1 205 205 THR CB C 13 68.904 0.024 . . . . . . . . . . 5161 1 737 . 1 1 206 206 LEU N N 15 123.298 0.000 . . . . . . . . . . 5161 1 738 . 1 1 206 206 LEU H H 1 8.047 0.003 . . . . . . . . . . 5161 1 739 . 1 1 206 206 LEU CA C 13 53.979 0.013 . . . . . . . . . . 5161 1 740 . 1 1 206 206 LEU CB C 13 41.633 0.035 . . . . . . . . . . 5161 1 741 . 1 1 207 207 ARG N N 15 124.699 0.000 . . . . . . . . . . 5161 1 742 . 1 1 207 207 ARG H H 1 9.246 0.001 . . . . . . . . . . 5161 1 743 . 1 1 207 207 ARG CA C 13 54.575 0.006 . . . . . . . . . . 5161 1 744 . 1 1 207 207 ARG CB C 13 30.132 0.019 . . . . . . . . . . 5161 1 745 . 1 1 208 208 CYS N N 15 122.818 0.000 . . . . . . . . . . 5161 1 746 . 1 1 208 208 CYS H H 1 8.863 0.000 . . . . . . . . . . 5161 1 747 . 1 1 208 208 CYS CA C 13 57.465 0.037 . . . . . . . . . . 5161 1 748 . 1 1 208 208 CYS CB C 13 30.177 0.000 . . . . . . . . . . 5161 1 749 . 1 1 209 209 LEU N N 15 120.699 0.000 . . . . . . . . . . 5161 1 750 . 1 1 209 209 LEU H H 1 8.808 0.000 . . . . . . . . . . 5161 1 751 . 1 1 209 209 LEU CA C 13 53.082 0.020 . . . . . . . . . . 5161 1 752 . 1 1 209 209 LEU CB C 13 44.912 0.007 . . . . . . . . . . 5161 1 753 . 1 1 210 210 ALA N N 15 122.160 0.000 . . . . . . . . . . 5161 1 754 . 1 1 210 210 ALA H H 1 9.035 0.003 . . . . . . . . . . 5161 1 755 . 1 1 210 210 ALA CA C 13 49.975 0.004 . . . . . . . . . . 5161 1 756 . 1 1 210 210 ALA CB C 13 20.587 0.000 . . . . . . . . . . 5161 1 757 . 1 1 211 211 LEU N N 15 120.493 0.000 . . . . . . . . . . 5161 1 758 . 1 1 211 211 LEU H H 1 8.674 0.003 . . . . . . . . . . 5161 1 759 . 1 1 211 211 LEU CA C 13 52.353 0.024 . . . . . . . . . . 5161 1 760 . 1 1 211 211 LEU CB C 13 41.005 0.090 . . . . . . . . . . 5161 1 761 . 1 1 212 212 ALA N N 15 126.329 0.000 . . . . . . . . . . 5161 1 762 . 1 1 212 212 ALA H H 1 9.406 0.002 . . . . . . . . . . 5161 1 763 . 1 1 212 212 ALA CA C 13 50.107 0.008 . . . . . . . . . . 5161 1 764 . 1 1 212 212 ALA CB C 13 24.939 0.000 . . . . . . . . . . 5161 1 765 . 1 1 213 213 THR N N 15 118.092 0.000 . . . . . . . . . . 5161 1 766 . 1 1 213 213 THR H H 1 8.830 0.001 . . . . . . . . . . 5161 1 767 . 1 1 213 213 THR CA C 13 59.669 0.025 . . . . . . . . . . 5161 1 768 . 1 1 213 213 THR CB C 13 71.970 0.007 . . . . . . . . . . 5161 1 769 . 1 1 214 214 ARG N N 15 127.230 0.000 . . . . . . . . . . 5161 1 770 . 1 1 214 214 ARG H H 1 9.620 0.002 . . . . . . . . . . 5161 1 771 . 1 1 214 214 ARG CA C 13 55.385 0.001 . . . . . . . . . . 5161 1 772 . 1 1 214 214 ARG CB C 13 30.388 0.000 . . . . . . . . . . 5161 1 773 . 1 1 215 215 ASP N N 15 128.418 0.000 . . . . . . . . . . 5161 1 774 . 1 1 215 215 ASP H H 1 9.303 0.005 . . . . . . . . . . 5161 1 775 . 1 1 215 215 ASP CA C 13 57.118 0.000 . . . . . . . . . . 5161 1 776 . 1 1 215 215 ASP CB C 13 40.316 0.000 . . . . . . . . . . 5161 1 777 . 1 1 218 218 PRO CA C 13 61.337 0.000 . . . . . . . . . . 5161 1 778 . 1 1 218 218 PRO CB C 13 30.200 0.000 . . . . . . . . . . 5161 1 779 . 1 1 219 219 LYS N N 15 120.917 0.008 . . . . . . . . . . 5161 1 780 . 1 1 219 219 LYS H H 1 8.585 0.002 . . . . . . . . . . 5161 1 781 . 1 1 219 219 LYS CA C 13 55.922 0.004 . . . . . . . . . . 5161 1 782 . 1 1 219 219 LYS CB C 13 31.605 0.010 . . . . . . . . . . 5161 1 783 . 1 1 220 220 ARG N N 15 125.242 0.000 . . . . . . . . . . 5161 1 784 . 1 1 220 220 ARG H H 1 8.722 0.000 . . . . . . . . . . 5161 1 785 . 1 1 220 220 ARG CA C 13 59.129 0.004 . . . . . . . . . . 5161 1 786 . 1 1 220 220 ARG CB C 13 28.407 0.081 . . . . . . . . . . 5161 1 787 . 1 1 221 221 GLU N N 15 115.785 0.000 . . . . . . . . . . 5161 1 788 . 1 1 221 221 GLU H H 1 9.375 0.003 . . . . . . . . . . 5161 1 789 . 1 1 221 221 GLU CA C 13 57.821 0.000 . . . . . . . . . . 5161 1 790 . 1 1 221 221 GLU CB C 13 27.393 0.048 . . . . . . . . . . 5161 1 791 . 1 1 222 222 GLU N N 15 117.532 0.000 . . . . . . . . . . 5161 1 792 . 1 1 222 222 GLU H H 1 7.651 0.001 . . . . . . . . . . 5161 1 793 . 1 1 222 222 GLU CA C 13 55.013 0.040 . . . . . . . . . . 5161 1 794 . 1 1 222 222 GLU CB C 13 29.209 0.009 . . . . . . . . . . 5161 1 795 . 1 1 223 223 MET N N 15 119.702 0.000 . . . . . . . . . . 5161 1 796 . 1 1 223 223 MET H H 1 7.272 0.002 . . . . . . . . . . 5161 1 797 . 1 1 223 223 MET CA C 13 54.964 0.000 . . . . . . . . . . 5161 1 798 . 1 1 223 223 MET CB C 13 33.851 0.035 . . . . . . . . . . 5161 1 799 . 1 1 224 224 VAL N N 15 124.180 0.883 . . . . . . . . . . 5161 1 800 . 1 1 224 224 VAL H H 1 8.446 0.000 . . . . . . . . . . 5161 1 801 . 1 1 224 224 VAL CA C 13 61.389 0.014 . . . . . . . . . . 5161 1 802 . 1 1 224 224 VAL CB C 13 31.093 0.000 . . . . . . . . . . 5161 1 803 . 1 1 225 225 LEU N N 15 124.350 0.000 . . . . . . . . . . 5161 1 804 . 1 1 225 225 LEU H H 1 8.390 0.001 . . . . . . . . . . 5161 1 805 . 1 1 225 225 LEU CA C 13 54.993 0.014 . . . . . . . . . . 5161 1 806 . 1 1 225 225 LEU CB C 13 40.108 0.000 . . . . . . . . . . 5161 1 807 . 1 1 226 226 ASP N N 15 115.702 0.000 . . . . . . . . . . 5161 1 808 . 1 1 226 226 ASP H H 1 7.972 0.004 . . . . . . . . . . 5161 1 809 . 1 1 226 226 ASP CA C 13 53.549 0.008 . . . . . . . . . . 5161 1 810 . 1 1 226 226 ASP CB C 13 40.624 0.000 . . . . . . . . . . 5161 1 811 . 1 1 227 227 ASP N N 15 117.136 0.000 . . . . . . . . . . 5161 1 812 . 1 1 227 227 ASP H H 1 7.238 0.000 . . . . . . . . . . 5161 1 813 . 1 1 227 227 ASP CA C 13 51.521 0.008 . . . . . . . . . . 5161 1 814 . 1 1 227 227 ASP CB C 13 40.648 0.000 . . . . . . . . . . 5161 1 815 . 1 1 228 228 SER N N 15 119.403 0.000 . . . . . . . . . . 5161 1 816 . 1 1 228 228 SER H H 1 8.539 0.001 . . . . . . . . . . 5161 1 817 . 1 1 228 228 SER CA C 13 58.278 0.019 . . . . . . . . . . 5161 1 818 . 1 1 228 228 SER CB C 13 62.303 0.157 . . . . . . . . . . 5161 1 819 . 1 1 229 229 SER N N 15 120.206 0.000 . . . . . . . . . . 5161 1 820 . 1 1 229 229 SER H H 1 8.324 0.002 . . . . . . . . . . 5161 1 821 . 1 1 229 229 SER CA C 13 60.773 0.003 . . . . . . . . . . 5161 1 822 . 1 1 229 229 SER CB C 13 62.167 0.000 . . . . . . . . . . 5161 1 823 . 1 1 230 230 ARG N N 15 119.406 0.000 . . . . . . . . . . 5161 1 824 . 1 1 230 230 ARG H H 1 7.497 0.002 . . . . . . . . . . 5161 1 825 . 1 1 230 230 ARG CA C 13 54.775 0.002 . . . . . . . . . . 5161 1 826 . 1 1 230 230 ARG CB C 13 29.595 0.025 . . . . . . . . . . 5161 1 827 . 1 1 231 231 PHE N N 15 117.547 0.000 . . . . . . . . . . 5161 1 828 . 1 1 231 231 PHE H H 1 7.283 0.001 . . . . . . . . . . 5161 1 829 . 1 1 231 231 PHE CA C 13 57.023 0.016 . . . . . . . . . . 5161 1 830 . 1 1 231 231 PHE CB C 13 33.966 0.001 . . . . . . . . . . 5161 1 831 . 1 1 232 232 MET N N 15 117.829 0.025 . . . . . . . . . . 5161 1 832 . 1 1 232 232 MET H H 1 8.479 0.003 . . . . . . . . . . 5161 1 833 . 1 1 232 232 MET CA C 13 59.452 0.005 . . . . . . . . . . 5161 1 834 . 1 1 232 232 MET CB C 13 31.135 0.000 . . . . . . . . . . 5161 1 835 . 1 1 233 233 GLU N N 15 115.958 0.029 . . . . . . . . . . 5161 1 836 . 1 1 233 233 GLU H H 1 7.412 0.001 . . . . . . . . . . 5161 1 837 . 1 1 233 233 GLU CA C 13 57.438 0.018 . . . . . . . . . . 5161 1 838 . 1 1 233 233 GLU CB C 13 27.854 0.009 . . . . . . . . . . 5161 1 839 . 1 1 234 234 TYR N N 15 118.665 0.097 . . . . . . . . . . 5161 1 840 . 1 1 234 234 TYR H H 1 7.331 0.002 . . . . . . . . . . 5161 1 841 . 1 1 234 234 TYR CA C 13 49.560 9.695 . . . . . . . . . . 5161 1 842 . 1 1 234 234 TYR CB C 13 35.782 0.000 . . . . . . . . . . 5161 1 843 . 1 1 235 235 GLU N N 15 122.949 0.000 . . . . . . . . . . 5161 1 844 . 1 1 235 235 GLU H H 1 7.589 0.002 . . . . . . . . . . 5161 1 845 . 1 1 235 235 GLU CA C 13 52.563 0.012 . . . . . . . . . . 5161 1 846 . 1 1 235 235 GLU CB C 13 28.605 0.080 . . . . . . . . . . 5161 1 847 . 1 1 236 236 THR N N 15 107.445 0.029 . . . . . . . . . . 5161 1 848 . 1 1 236 236 THR H H 1 6.731 0.002 . . . . . . . . . . 5161 1 849 . 1 1 236 236 THR CA C 13 59.263 0.016 . . . . . . . . . . 5161 1 850 . 1 1 236 236 THR CB C 13 71.646 0.037 . . . . . . . . . . 5161 1 851 . 1 1 237 237 ASP N N 15 117.504 0.000 . . . . . . . . . . 5161 1 852 . 1 1 237 237 ASP H H 1 9.052 0.002 . . . . . . . . . . 5161 1 853 . 1 1 237 237 ASP CA C 13 54.205 0.010 . . . . . . . . . . 5161 1 854 . 1 1 237 237 ASP CB C 13 39.729 0.056 . . . . . . . . . . 5161 1 855 . 1 1 238 238 LEU N N 15 112.199 0.001 . . . . . . . . . . 5161 1 856 . 1 1 238 238 LEU H H 1 8.412 0.001 . . . . . . . . . . 5161 1 857 . 1 1 238 238 LEU CA C 13 53.967 0.000 . . . . . . . . . . 5161 1 858 . 1 1 238 238 LEU CB C 13 43.964 0.014 . . . . . . . . . . 5161 1 859 . 1 1 239 239 THR N N 15 119.146 0.000 . . . . . . . . . . 5161 1 860 . 1 1 239 239 THR H H 1 9.920 0.000 . . . . . . . . . . 5161 1 861 . 1 1 239 239 THR CA C 13 60.052 0.006 . . . . . . . . . . 5161 1 862 . 1 1 239 239 THR CB C 13 68.207 0.000 . . . . . . . . . . 5161 1 863 . 1 1 240 240 PHE N N 15 127.761 0.000 . . . . . . . . . . 5161 1 864 . 1 1 240 240 PHE H H 1 9.317 0.000 . . . . . . . . . . 5161 1 865 . 1 1 240 240 PHE CA C 13 59.896 0.000 . . . . . . . . . . 5161 1 866 . 1 1 240 240 PHE CB C 13 38.737 0.000 . . . . . . . . . . 5161 1 867 . 1 1 241 241 VAL N N 15 127.698 0.000 . . . . . . . . . . 5161 1 868 . 1 1 241 241 VAL H H 1 8.096 0.000 . . . . . . . . . . 5161 1 869 . 1 1 241 241 VAL CA C 13 63.724 0.027 . . . . . . . . . . 5161 1 870 . 1 1 242 242 GLY N N 15 129.076 0.000 . . . . . . . . . . 5161 1 871 . 1 1 242 242 GLY H H 1 6.901 0.000 . . . . . . . . . . 5161 1 872 . 1 1 242 242 GLY CA C 13 46.368 0.023 . . . . . . . . . . 5161 1 873 . 1 1 243 243 VAL N N 15 118.032 0.035 . . . . . . . . . . 5161 1 874 . 1 1 243 243 VAL H H 1 7.767 0.002 . . . . . . . . . . 5161 1 875 . 1 1 243 243 VAL CA C 13 58.598 0.037 . . . . . . . . . . 5161 1 876 . 1 1 243 243 VAL CB C 13 35.383 0.016 . . . . . . . . . . 5161 1 877 . 1 1 244 244 VAL N N 15 114.791 0.015 . . . . . . . . . . 5161 1 878 . 1 1 244 244 VAL H H 1 8.343 0.003 . . . . . . . . . . 5161 1 879 . 1 1 244 244 VAL CA C 13 58.022 0.004 . . . . . . . . . . 5161 1 880 . 1 1 244 244 VAL CB C 13 33.499 0.013 . . . . . . . . . . 5161 1 881 . 1 1 245 245 GLY N N 15 110.023 0.005 . . . . . . . . . . 5161 1 882 . 1 1 245 245 GLY H H 1 9.228 0.001 . . . . . . . . . . 5161 1 883 . 1 1 245 245 GLY CA C 13 44.515 0.062 . . . . . . . . . . 5161 1 884 . 1 1 246 246 MET N N 15 124.103 0.000 . . . . . . . . . . 5161 1 885 . 1 1 246 246 MET H H 1 9.429 0.002 . . . . . . . . . . 5161 1 886 . 1 1 246 246 MET CA C 13 53.565 0.008 . . . . . . . . . . 5161 1 887 . 1 1 246 246 MET CB C 13 37.382 0.057 . . . . . . . . . . 5161 1 888 . 1 1 247 247 LEU N N 15 126.967 0.012 . . . . . . . . . . 5161 1 889 . 1 1 247 247 LEU H H 1 8.540 0.001 . . . . . . . . . . 5161 1 890 . 1 1 247 247 LEU CA C 13 56.377 0.000 . . . . . . . . . . 5161 1 891 . 1 1 247 247 LEU CB C 13 43.488 0.000 . . . . . . . . . . 5161 1 stop_ save_