data_4173 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4173 _Entry.Title ; Solution Structure of the Catalytic Domain of Human Stromelysin-1 Complexed to a Potent, Non-peptidic Inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-08-03 _Entry.Accession_date 1998-08-03 _Entry.Last_release_date 2000-04-03 _Entry.Original_release_date 2000-04-03 _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 Y. Li . . . 4173 2 X. Zhang . . . 4173 3 R. Melton . . . 4173 4 V. Ganu . . . 4173 5 N. Gonnella . C. . 4173 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4173 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 151 4173 '1H chemical shifts' 926 4173 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-04-03 1998-08-10 original author . 4173 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4173 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98434377 _Citation.DOI . _Citation.PubMed_ID 9760240 _Citation.Full_citation . _Citation.Title ; Solution Structure of the Catalytic Domain of Human Stromelysin-1 Complexed to a Potent, Non-peptidic Inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 37 _Citation.Journal_issue . _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 14048 _Citation.Page_last 14056 _Citation.Year 1998 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Li . . . 4173 1 2 X. Zhang . . . 4173 1 3 R. Melton . . . 4173 1 4 V. Ganu . . . 4173 1 5 N. Gonnella . C. . 4173 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Metzincins 4173 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SLN _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SLN _Assembly.Entry_ID 4173 _Assembly.ID 1 _Assembly.Name 'stromelysin-1 subunit 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; Solution structure of the catalytic domain of human stromelysin-1 complexed to a potent, non-peptidic inhibitor ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4173 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 STROMELYSIN-1 1 $SLN . . . native . . . . . 4173 1 2 entity_ZN 3 $entity_ZN . . . native . . . . . 4173 1 3 entity_HAI 2 $entity_HAI . . . native . . . . . 4173 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID SLN abbreviation 4173 1 'stromelysin-1 subunit 1' system 4173 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SLN _Entity.Sf_category entity _Entity.Sf_framecode SLN _Entity.Entry_ID 4173 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name STROMELYSIN-1 _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 ; FRTFPGIPKWRKTHLTYRIV NYTPDLPKDAVDSAVEKALK VWEEVTPLTFSRLYEGEADI MISFAVREHGDFYPFDGPGN VLAHAYAPGPGINGDAHFDD DEQWTKDTTGTNLFLVAAHE IGHSLGLFHSANTEALMYPL YHSLTDLTRFRLSQDDINGI QSLYGPPPDSPET ; _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 173 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15120 . MMP3 . . . . . 93.06 161 100.00 100.00 1.25e-113 . . . . 4173 1 2 no BMRB 15395 . MMP3 . . . . . 93.06 161 99.38 99.38 2.78e-112 . . . . 4173 1 3 no BMRB 15396 . MMP3 . . . . . 93.06 161 99.38 99.38 2.78e-112 . . . . 4173 1 4 no BMRB 4364 . stromelysin . . . . . 95.95 166 99.40 99.40 2.15e-116 . . . . 4173 1 5 no BMRB 4365 . stromelysin . . . . . 95.95 166 99.40 99.40 2.15e-116 . . . . 4173 1 6 no BMRB 4366 . stromelysin . . . . . 95.95 166 99.40 99.40 2.15e-116 . . . . 4173 1 7 no PDB 1B3D . Stromelysin-1 . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 8 no PDB 1B8Y . "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexed With Non-Peptide Inhibitors: Implications For Inhibitor Selecti" . . . . . 96.53 167 100.00 100.00 1.17e-118 . . . . 4173 1 9 no PDB 1BIW . "Design And Synthesis Of Conformationally-Constrained Mmp Inhibitors" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 10 no PDB 1BM6 . "Solution Structure Of The Catalytic Domain Of Human Stromelysin-1 Complexed To A Potent Non-Peptidic Inhibitor, Nmr, 20 Structu" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 11 no PDB 1BQO . "Discovery Of Potent, Achiral Matrix Metalloproteinase Inhibitors" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 12 no PDB 1C3I . "Human Stromelysin-1 Catalytic Domain Complexed With Ro-26-2812" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 13 no PDB 1C8T . "Human Stromelysin-1 (E202q) Catalytic Domain Complexed With Ro-26-2812" . . . . . 95.95 167 99.40 100.00 2.91e-117 . . . . 4173 1 14 no PDB 1CAQ . "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-Peptide Inhibitors: Implication For Inhibitor Selectiv" . . . . . 97.11 168 100.00 100.00 1.71e-119 . . . . 4173 1 15 no PDB 1CIZ . "X-ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-peptide Inhibitors: Implication For Inhibitor Selectiv" . . . . . 97.11 168 100.00 100.00 1.71e-119 . . . . 4173 1 16 no PDB 1CQR . "Crystal Structure Of The Stromelysin Catalytic Domain At 2.0 A Resolution" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 17 no PDB 1D5J . "Crystal Structure Of Mmp3 Complexed With A Thiazepine Based Inhibitor." . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 18 no PDB 1D7X . "Crystal Structure Of Mmp3 Complexed With A Modified Proline Scaffold Based Inhibitor." . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 19 no PDB 1D8F . "Crystal Structure Of Mmp3 Complexed With A Piperazine Based Inhibitor." . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 20 no PDB 1D8M . "Crystal Structure Of Mmp3 Complexed With A Heterocycle- Based Inhibitor" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 21 no PDB 1G05 . "Heterocycle-Based Mmp Inhibitor With P2'substituents" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 22 no PDB 1G49 . "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 23 no PDB 1G4K . "X-ray Structure Of A Novel Matrix Metalloproteinase Inhibitor Complexed To Stromelysin" . . . . . 97.11 168 100.00 100.00 1.71e-119 . . . . 4173 1 24 no PDB 1HFS . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-764," . . . . . 92.49 160 100.00 100.00 7.08e-113 . . . . 4173 1 25 no PDB 1HY7 . "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 26 no PDB 1OO9 . "Orientation In Solution Of Mmp-3 Catalytic Domain And N- Timp-1 From Residual Dipolar Couplings" . . . . . 97.11 168 100.00 100.00 1.71e-119 . . . . 4173 1 27 no PDB 1QIA . "Crystal Structure Of Stromelysin Catalytic Domain" . . . . . 93.64 162 100.00 100.00 1.55e-114 . . . . 4173 1 28 no PDB 1QIC . "Crystal Structure Of Stromelysin Catalytic Domain" . . . . . 93.06 161 100.00 100.00 9.50e-114 . . . . 4173 1 29 no PDB 1SLM . "Crystal Structure Of Fibroblast Stromelysin-1: The C-Truncated Human Proenzyme" . . . . . 100.00 255 100.00 100.00 3.06e-123 . . . . 4173 1 30 no PDB 1SLN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-702," . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 31 no PDB 1UEA . "Mmp-3TIMP-1 Complex" . . . . . 100.00 173 98.84 98.84 5.70e-121 . . . . 4173 1 32 no PDB 1UMS . "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Ensemble Of 2" . . . . . 100.00 174 100.00 100.00 6.32e-123 . . . . 4173 1 33 no PDB 1UMT . "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Average Of 20" . . . . . 100.00 174 100.00 100.00 6.32e-123 . . . . 4173 1 34 no PDB 1USN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-142372" . . . . . 95.38 165 100.00 100.00 5.07e-117 . . . . 4173 1 35 no PDB 2D1O . "Stromelysin-1 (Mmp-3) Complexed To A Hydroxamic Acid Inhibitor" . . . . . 98.84 171 100.00 100.00 1.15e-121 . . . . 4173 1 36 no PDB 2JNP . "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of N-Isobutyl-N-[4- Methoxyphenylsulfonyl]glycyl Hydro" . . . . . 93.06 161 100.00 100.00 1.25e-113 . . . . 4173 1 37 no PDB 2JT5 . "Solution Structure Of Matrix Metalloproteinase 3 (mmp-3) In The Presence Of N-hydroxy-2-[n-(2-hydroxyethyl)biphenyl-4- Sulfonam" . . . . . 93.06 161 100.00 100.00 1.25e-113 . . . . 4173 1 38 no PDB 2JT6 . "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of 3-4'-Cyanobyphenyl-4-Yloxy)-N- Hdydroxypropionamide" . . . . . 93.06 161 100.00 100.00 1.25e-113 . . . . 4173 1 39 no PDB 2SRT . "Catalytic Domain Of Human Stromelysin-1 At Ph 5.5 And 40oc Complexed With Inhibitor" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 40 no PDB 2USN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-141803" . . . . . 95.38 165 100.00 100.00 5.07e-117 . . . . 4173 1 41 no PDB 3OHL . "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methoxy-N-(Pyridine-3-Ylmethyl)phenylsulfonamido)acetamide" . . . . . 96.53 167 100.00 100.00 1.17e-118 . . . . 4173 1 42 no PDB 3OHO . "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methylphenylsulfonamido)acetamide" . . . . . 97.69 169 100.00 100.00 3.83e-120 . . . . 4173 1 43 no PDB 3USN . "Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The Thiadiazole Inhibitor Ipnu-107859, Nmr, " . . . . . 97.11 168 100.00 100.00 1.71e-119 . . . . 4173 1 44 no PDB 4DPE . "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor." . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 45 no PDB 4G9L . "Structure Of Mmp3 Complexed With Nngh Inhibitor" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 46 no PDB 4JA1 . "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor" . . . . . 100.00 173 100.00 100.00 4.49e-123 . . . . 4173 1 47 no DBJ BAD97003 . "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 6.35e-120 . . . . 4173 1 48 no DBJ BAD97011 . "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 6.35e-120 . . . . 4173 1 49 no DBJ BAG36115 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 5.11e-120 . . . . 4173 1 50 no EMBL CAA28859 . "preprostromelysin [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 5.11e-120 . . . . 4173 1 51 no GB AAA00036 . "prostromelysin=matrix metalloproteinase [human, Peptide, 477 aa]" . . . . . 100.00 477 100.00 100.00 6.35e-120 . . . . 4173 1 52 no GB AAA36321 . "matrix metalloproteinase-3 [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 6.35e-120 . . . . 4173 1 53 no GB AAB36942 . "stromelysin [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 6.35e-120 . . . . 4173 1 54 no GB AAD45887 . "stromelysin catalytic domain [synthetic construct]" . . . . . 100.00 174 100.00 100.00 6.32e-123 . . . . 4173 1 55 no GB AAH69676 . "Matrix metallopeptidase 3 (stromelysin 1, progelatinase) [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 6.35e-120 . . . . 4173 1 56 no REF NP_002413 . "stromelysin-1 preproprotein [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 5.11e-120 . . . . 4173 1 57 no REF XP_002822450 . "PREDICTED: stromelysin-1 [Pongo abelii]" . . . . . 100.00 477 98.84 100.00 2.00e-119 . . . . 4173 1 58 no REF XP_003253099 . "PREDICTED: stromelysin-1 [Nomascus leucogenys]" . . . . . 100.00 477 99.42 100.00 3.90e-120 . . . . 4173 1 59 no REF XP_003828425 . "PREDICTED: stromelysin-1 [Pan paniscus]" . . . . . 100.00 477 100.00 100.00 3.07e-120 . . . . 4173 1 60 no REF XP_004052086 . "PREDICTED: stromelysin-1 [Gorilla gorilla gorilla]" . . . . . 100.00 477 98.84 99.42 1.56e-118 . . . . 4173 1 61 no SP P08254 . "RecName: Full=Stromelysin-1; Short=SL-1; AltName: Full=Matrix metalloproteinase-3; Short=MMP-3; AltName: Full=Transin-1; Flags:" . . . . . 100.00 477 100.00 100.00 5.11e-120 . . . . 4173 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SLN abbreviation 4173 1 STROMELYSIN-1 common 4173 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 . PHE . 4173 1 2 . ARG . 4173 1 3 . THR . 4173 1 4 . PHE . 4173 1 5 . PRO . 4173 1 6 . GLY . 4173 1 7 . ILE . 4173 1 8 . PRO . 4173 1 9 . LYS . 4173 1 10 . TRP . 4173 1 11 . ARG . 4173 1 12 . LYS . 4173 1 13 . THR . 4173 1 14 . HIS . 4173 1 15 . LEU . 4173 1 16 . THR . 4173 1 17 . TYR . 4173 1 18 . ARG . 4173 1 19 . ILE . 4173 1 20 . VAL . 4173 1 21 . ASN . 4173 1 22 . TYR . 4173 1 23 . THR . 4173 1 24 . PRO . 4173 1 25 . ASP . 4173 1 26 . LEU . 4173 1 27 . PRO . 4173 1 28 . LYS . 4173 1 29 . ASP . 4173 1 30 . ALA . 4173 1 31 . VAL . 4173 1 32 . ASP . 4173 1 33 . SER . 4173 1 34 . ALA . 4173 1 35 . VAL . 4173 1 36 . GLU . 4173 1 37 . LYS . 4173 1 38 . ALA . 4173 1 39 . LEU . 4173 1 40 . LYS . 4173 1 41 . VAL . 4173 1 42 . TRP . 4173 1 43 . GLU . 4173 1 44 . GLU . 4173 1 45 . VAL . 4173 1 46 . THR . 4173 1 47 . PRO . 4173 1 48 . LEU . 4173 1 49 . THR . 4173 1 50 . PHE . 4173 1 51 . SER . 4173 1 52 . ARG . 4173 1 53 . LEU . 4173 1 54 . TYR . 4173 1 55 . GLU . 4173 1 56 . GLY . 4173 1 57 . GLU . 4173 1 58 . ALA . 4173 1 59 . ASP . 4173 1 60 . ILE . 4173 1 61 . MET . 4173 1 62 . ILE . 4173 1 63 . SER . 4173 1 64 . PHE . 4173 1 65 . ALA . 4173 1 66 . VAL . 4173 1 67 . ARG . 4173 1 68 . GLU . 4173 1 69 . HIS . 4173 1 70 . GLY . 4173 1 71 . ASP . 4173 1 72 . PHE . 4173 1 73 . TYR . 4173 1 74 . PRO . 4173 1 75 . PHE . 4173 1 76 . ASP . 4173 1 77 . GLY . 4173 1 78 . PRO . 4173 1 79 . GLY . 4173 1 80 . ASN . 4173 1 81 . VAL . 4173 1 82 . LEU . 4173 1 83 . ALA . 4173 1 84 . HIS . 4173 1 85 . ALA . 4173 1 86 . TYR . 4173 1 87 . ALA . 4173 1 88 . PRO . 4173 1 89 . GLY . 4173 1 90 . PRO . 4173 1 91 . GLY . 4173 1 92 . ILE . 4173 1 93 . ASN . 4173 1 94 . GLY . 4173 1 95 . ASP . 4173 1 96 . ALA . 4173 1 97 . HIS . 4173 1 98 . PHE . 4173 1 99 . ASP . 4173 1 100 . ASP . 4173 1 101 . ASP . 4173 1 102 . GLU . 4173 1 103 . GLN . 4173 1 104 . TRP . 4173 1 105 . THR . 4173 1 106 . LYS . 4173 1 107 . ASP . 4173 1 108 . THR . 4173 1 109 . THR . 4173 1 110 . GLY . 4173 1 111 . THR . 4173 1 112 . ASN . 4173 1 113 . LEU . 4173 1 114 . PHE . 4173 1 115 . LEU . 4173 1 116 . VAL . 4173 1 117 . ALA . 4173 1 118 . ALA . 4173 1 119 . HIS . 4173 1 120 . GLU . 4173 1 121 . ILE . 4173 1 122 . GLY . 4173 1 123 . HIS . 4173 1 124 . SER . 4173 1 125 . LEU . 4173 1 126 . GLY . 4173 1 127 . LEU . 4173 1 128 . PHE . 4173 1 129 . HIS . 4173 1 130 . SER . 4173 1 131 . ALA . 4173 1 132 . ASN . 4173 1 133 . THR . 4173 1 134 . GLU . 4173 1 135 . ALA . 4173 1 136 . LEU . 4173 1 137 . MET . 4173 1 138 . TYR . 4173 1 139 . PRO . 4173 1 140 . LEU . 4173 1 141 . TYR . 4173 1 142 . HIS . 4173 1 143 . SER . 4173 1 144 . LEU . 4173 1 145 . THR . 4173 1 146 . ASP . 4173 1 147 . LEU . 4173 1 148 . THR . 4173 1 149 . ARG . 4173 1 150 . PHE . 4173 1 151 . ARG . 4173 1 152 . LEU . 4173 1 153 . SER . 4173 1 154 . GLN . 4173 1 155 . ASP . 4173 1 156 . ASP . 4173 1 157 . ILE . 4173 1 158 . ASN . 4173 1 159 . GLY . 4173 1 160 . ILE . 4173 1 161 . GLN . 4173 1 162 . SER . 4173 1 163 . LEU . 4173 1 164 . TYR . 4173 1 165 . GLY . 4173 1 166 . PRO . 4173 1 167 . PRO . 4173 1 168 . PRO . 4173 1 169 . ASP . 4173 1 170 . SER . 4173 1 171 . PRO . 4173 1 172 . GLU . 4173 1 173 . THR . 4173 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 . PHE 1 1 4173 1 . ARG 2 2 4173 1 . THR 3 3 4173 1 . PHE 4 4 4173 1 . PRO 5 5 4173 1 . GLY 6 6 4173 1 . ILE 7 7 4173 1 . PRO 8 8 4173 1 . LYS 9 9 4173 1 . TRP 10 10 4173 1 . ARG 11 11 4173 1 . LYS 12 12 4173 1 . THR 13 13 4173 1 . HIS 14 14 4173 1 . LEU 15 15 4173 1 . THR 16 16 4173 1 . TYR 17 17 4173 1 . ARG 18 18 4173 1 . ILE 19 19 4173 1 . VAL 20 20 4173 1 . ASN 21 21 4173 1 . TYR 22 22 4173 1 . THR 23 23 4173 1 . PRO 24 24 4173 1 . ASP 25 25 4173 1 . LEU 26 26 4173 1 . PRO 27 27 4173 1 . LYS 28 28 4173 1 . ASP 29 29 4173 1 . ALA 30 30 4173 1 . VAL 31 31 4173 1 . ASP 32 32 4173 1 . SER 33 33 4173 1 . ALA 34 34 4173 1 . VAL 35 35 4173 1 . GLU 36 36 4173 1 . LYS 37 37 4173 1 . ALA 38 38 4173 1 . LEU 39 39 4173 1 . LYS 40 40 4173 1 . VAL 41 41 4173 1 . TRP 42 42 4173 1 . GLU 43 43 4173 1 . GLU 44 44 4173 1 . VAL 45 45 4173 1 . THR 46 46 4173 1 . PRO 47 47 4173 1 . LEU 48 48 4173 1 . THR 49 49 4173 1 . PHE 50 50 4173 1 . SER 51 51 4173 1 . ARG 52 52 4173 1 . LEU 53 53 4173 1 . TYR 54 54 4173 1 . GLU 55 55 4173 1 . GLY 56 56 4173 1 . GLU 57 57 4173 1 . ALA 58 58 4173 1 . ASP 59 59 4173 1 . ILE 60 60 4173 1 . MET 61 61 4173 1 . ILE 62 62 4173 1 . SER 63 63 4173 1 . PHE 64 64 4173 1 . ALA 65 65 4173 1 . VAL 66 66 4173 1 . ARG 67 67 4173 1 . GLU 68 68 4173 1 . HIS 69 69 4173 1 . GLY 70 70 4173 1 . ASP 71 71 4173 1 . PHE 72 72 4173 1 . TYR 73 73 4173 1 . PRO 74 74 4173 1 . PHE 75 75 4173 1 . ASP 76 76 4173 1 . GLY 77 77 4173 1 . PRO 78 78 4173 1 . GLY 79 79 4173 1 . ASN 80 80 4173 1 . VAL 81 81 4173 1 . LEU 82 82 4173 1 . ALA 83 83 4173 1 . HIS 84 84 4173 1 . ALA 85 85 4173 1 . TYR 86 86 4173 1 . ALA 87 87 4173 1 . PRO 88 88 4173 1 . GLY 89 89 4173 1 . PRO 90 90 4173 1 . GLY 91 91 4173 1 . ILE 92 92 4173 1 . ASN 93 93 4173 1 . GLY 94 94 4173 1 . ASP 95 95 4173 1 . ALA 96 96 4173 1 . HIS 97 97 4173 1 . PHE 98 98 4173 1 . ASP 99 99 4173 1 . ASP 100 100 4173 1 . ASP 101 101 4173 1 . GLU 102 102 4173 1 . GLN 103 103 4173 1 . TRP 104 104 4173 1 . THR 105 105 4173 1 . LYS 106 106 4173 1 . ASP 107 107 4173 1 . THR 108 108 4173 1 . THR 109 109 4173 1 . GLY 110 110 4173 1 . THR 111 111 4173 1 . ASN 112 112 4173 1 . LEU 113 113 4173 1 . PHE 114 114 4173 1 . LEU 115 115 4173 1 . VAL 116 116 4173 1 . ALA 117 117 4173 1 . ALA 118 118 4173 1 . HIS 119 119 4173 1 . GLU 120 120 4173 1 . ILE 121 121 4173 1 . GLY 122 122 4173 1 . HIS 123 123 4173 1 . SER 124 124 4173 1 . LEU 125 125 4173 1 . GLY 126 126 4173 1 . LEU 127 127 4173 1 . PHE 128 128 4173 1 . HIS 129 129 4173 1 . SER 130 130 4173 1 . ALA 131 131 4173 1 . ASN 132 132 4173 1 . THR 133 133 4173 1 . GLU 134 134 4173 1 . ALA 135 135 4173 1 . LEU 136 136 4173 1 . MET 137 137 4173 1 . TYR 138 138 4173 1 . PRO 139 139 4173 1 . LEU 140 140 4173 1 . TYR 141 141 4173 1 . HIS 142 142 4173 1 . SER 143 143 4173 1 . LEU 144 144 4173 1 . THR 145 145 4173 1 . ASP 146 146 4173 1 . LEU 147 147 4173 1 . THR 148 148 4173 1 . ARG 149 149 4173 1 . PHE 150 150 4173 1 . ARG 151 151 4173 1 . LEU 152 152 4173 1 . SER 153 153 4173 1 . GLN 154 154 4173 1 . ASP 155 155 4173 1 . ASP 156 156 4173 1 . ILE 157 157 4173 1 . ASN 158 158 4173 1 . GLY 159 159 4173 1 . ILE 160 160 4173 1 . GLN 161 161 4173 1 . SER 162 162 4173 1 . LEU 163 163 4173 1 . TYR 164 164 4173 1 . GLY 165 165 4173 1 . PRO 166 166 4173 1 . PRO 167 167 4173 1 . PRO 168 168 4173 1 . ASP 169 169 4173 1 . SER 170 170 4173 1 . PRO 171 171 4173 1 . GLU 172 172 4173 1 . THR 173 173 4173 1 stop_ save_ save_entity_HAI _Entity.Sf_category entity _Entity.Sf_framecode entity_HAI _Entity.Entry_ID 4173 _Entity.ID 2 _Entity.BMRB_code HAI _Entity.Name 'CYCLOHEXYLAMMONIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HAI _Entity.Nonpolymer_comp_label $chem_comp_HAI _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 100.182 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CYCLOHEXYLAMMONIUM ION' BMRB 4173 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CYCLOHEXYLAMMONIUM ION' BMRB 4173 2 HAI 'Three letter code' 4173 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HAI $HAI 4173 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 HAI C1 4173 2 2 1 HAI C2 4173 2 3 1 HAI C3 4173 2 4 1 HAI C4 4173 2 5 1 HAI C5 4173 2 6 1 HAI C6 4173 2 7 1 HAI H1 4173 2 8 1 HAI H21 4173 2 9 1 HAI H22 4173 2 10 1 HAI H31 4173 2 11 1 HAI H32 4173 2 12 1 HAI H41 4173 2 13 1 HAI H42 4173 2 14 1 HAI H51 4173 2 15 1 HAI H52 4173 2 16 1 HAI H61 4173 2 17 1 HAI H62 4173 2 18 1 HAI HN1 4173 2 19 1 HAI HN2 4173 2 20 1 HAI HN3 4173 2 21 1 HAI N 4173 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 4173 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 4173 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 4173 3 ZN 'Three letter code' 4173 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $ZN 4173 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 4173 3 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 4173 _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 $SLN . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . . . . . . 4173 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 4173 _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 $SLN . 'recombinant technology' 'Escherichia coli' E.coli . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . . . . . . . . 4173 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HAI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HAI _Chem_comp.Entry_ID 4173 _Chem_comp.ID HAI _Chem_comp.Provenance PDB _Chem_comp.Name 'CYCLOHEXYLAMMONIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HAI _Chem_comp.PDB_code HAI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HAI _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 N' _Chem_comp.Formula_weight 100.182 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EJD _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CCC(CC1)[NH3+] SMILES 'OpenEye OEToolkits' 1.5.0 4173 HAI C1CCC(CC1)[NH3+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4173 HAI InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 InChI InChI 1.03 4173 HAI [NH3+]C1CCCCC1 SMILES ACDLabs 10.04 4173 HAI [NH3+]C1CCCCC1 SMILES CACTVS 3.341 4173 HAI [NH3+]C1CCCCC1 SMILES_CANONICAL CACTVS 3.341 4173 HAI PAFZNILMFXTMIY-UHFFFAOYSA-O InChIKey InChI 1.03 4173 HAI stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID cyclohexanaminium 'SYSTEMATIC NAME' ACDLabs 10.04 4173 HAI cyclohexylazanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4173 HAI stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 4.619 . 52.393 . 41.853 . -0.961 0.000 0.346 1 . 4173 HAI C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 5.817 . 51.437 . 41.796 . -0.266 -1.249 -0.200 2 . 4173 HAI C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 5.512 . 50.196 . 40.994 . 1.200 -1.249 0.237 3 . 4173 HAI C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 5.128 . 50.568 . 39.542 . 1.895 0.000 -0.309 4 . 4173 HAI C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 3.875 . 51.513 . 39.508 . 1.200 1.249 0.237 5 . 4173 HAI C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 4.035 . 52.744 . 40.474 . -0.266 1.249 -0.200 6 . 4173 HAI N N N N . N . . N 1 . . . 1 no no . . . . 4.537 . 53.371 . 42.972 . -2.369 0.000 -0.073 7 . 4173 HAI H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 3.798 . 51.772 . 42.283 . -0.906 0.000 1.435 8 . 4173 HAI H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 6.728 . 51.952 . 41.412 . -0.761 -2.139 0.189 9 . 4173 HAI H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 6.177 . 51.179 . 42.819 . -0.321 -1.249 -1.288 10 . 4173 HAI H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 6.353 . 49.465 . 41.025 . 1.255 -1.249 1.326 11 . 4173 HAI H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 4.729 . 49.569 . 41.481 . 1.695 -2.139 -0.152 12 . 4173 HAI H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 5.990 . 51.011 . 38.991 . 2.939 0.000 0.002 13 . 4173 HAI H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 4.972 . 49.659 . 38.914 . 1.840 0.000 -1.397 14 . 4173 HAI H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 3.646 . 51.843 . 38.467 . 1.255 1.249 1.326 15 . 4173 HAI H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 2.937 . 50.949 . 39.724 . 1.695 2.139 -0.152 16 . 4173 HAI H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 3.063 . 53.279 . 40.586 . -0.321 1.249 -1.288 17 . 4173 HAI H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 4.638 . 53.545 . 39.987 . -0.761 2.139 0.189 18 . 4173 HAI HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 3.740 . 54.006 . 43.009 . -2.827 -0.824 0.287 19 . 4173 HAI HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 4.599 . 52.866 . 43.856 . -2.420 0.000 -1.081 20 . 4173 HAI HN3 HN3 HN3 3HN . H . . N 0 . . . 1 no no . . . . 5.397 . 53.918 . 42.995 . -2.827 0.824 0.287 21 . 4173 HAI stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 4173 HAI 2 . SING C1 C6 no N 2 . 4173 HAI 3 . SING C1 N no N 3 . 4173 HAI 4 . SING C1 H1 no N 4 . 4173 HAI 5 . SING C2 C3 no N 5 . 4173 HAI 6 . SING C2 H21 no N 6 . 4173 HAI 7 . SING C2 H22 no N 7 . 4173 HAI 8 . SING C3 C4 no N 8 . 4173 HAI 9 . SING C3 H31 no N 9 . 4173 HAI 10 . SING C3 H32 no N 10 . 4173 HAI 11 . SING C4 C5 no N 11 . 4173 HAI 12 . SING C4 H41 no N 12 . 4173 HAI 13 . SING C4 H42 no N 13 . 4173 HAI 14 . SING C5 C6 no N 14 . 4173 HAI 15 . SING C5 H51 no N 15 . 4173 HAI 16 . SING C5 H52 no N 16 . 4173 HAI 17 . SING C6 H61 no N 17 . 4173 HAI 18 . SING C6 H62 no N 18 . 4173 HAI 19 . SING N HN1 no N 19 . 4173 HAI 20 . SING N HN2 no N 20 . 4173 HAI 21 . SING N HN3 no N 21 . 4173 HAI stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 4173 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 4173 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4173 ZN [Zn++] SMILES CACTVS 3.341 4173 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4173 ZN [Zn+2] SMILES ACDLabs 10.04 4173 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4173 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4173 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 4173 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4173 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4173 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4173 _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 STROMELYSIN-1 . . . 1 $SLN . . . . . mM . . . . 4173 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4173 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 0.2 n/a 4173 1 temperature 310 1 K 4173 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4173 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 4173 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_one Bruker DMX . 600 . . . 4173 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 4173 _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' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4173 1 2 1H,13C,HMQC . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4173 1 3 '3D CBCA(CO)NH' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4173 1 4 '3D HNCA' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4173 1 5 '3D HNHA' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4173 1 6 '3D HCCH-TOCSY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4173 1 7 '13C-FILTERED COSY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4173 1 8 '13C,15N FILTERED NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4173 1 9 '3D 15N EDITED NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4173 1 10 '3D 13C EDITED NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4173 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 4173 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 4173 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 1H,13C,HMQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 4173 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 4173 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 4173 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4173 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4173 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '13C-FILTERED COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4173 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '13C,15N FILTERED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4173 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D 15N EDITED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4173 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D 13C EDITED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4173 _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 . . . . . . . . . . . . . . 1 $entry_citation . . 1 $entry_citation 4173 1 N 15 . . . . . . . . . . . . . . 1 $entry_citation . . 1 $entry_citation 4173 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4173 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4173 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG HA H 1 4.87 . . 1 . . . . . . . . 4173 1 2 . 1 1 2 2 ARG HB2 H 1 1.98 . . 1 . . . . . . . . 4173 1 3 . 1 1 2 2 ARG HB3 H 1 1.98 . . 1 . . . . . . . . 4173 1 4 . 1 1 2 2 ARG HG2 H 1 1.80 . . 2 . . . . . . . . 4173 1 5 . 1 1 2 2 ARG HG3 H 1 1.68 . . 2 . . . . . . . . 4173 1 6 . 1 1 2 2 ARG HD2 H 1 3.39 . . 1 . . . . . . . . 4173 1 7 . 1 1 2 2 ARG HD3 H 1 3.39 . . 1 . . . . . . . . 4173 1 8 . 1 1 3 3 THR H H 1 8.44 . . 1 . . . . . . . . 4173 1 9 . 1 1 3 3 THR HA H 1 4.83 . . 1 . . . . . . . . 4173 1 10 . 1 1 3 3 THR HB H 1 5.09 . . 1 . . . . . . . . 4173 1 11 . 1 1 3 3 THR HG21 H 1 1.36 . . 1 . . . . . . . . 4173 1 12 . 1 1 3 3 THR HG22 H 1 1.36 . . 1 . . . . . . . . 4173 1 13 . 1 1 3 3 THR HG23 H 1 1.36 . . 1 . . . . . . . . 4173 1 14 . 1 1 3 3 THR N N 15 112.50 . . 1 . . . . . . . . 4173 1 15 . 1 1 4 4 PHE H H 1 7.62 . . 1 . . . . . . . . 4173 1 16 . 1 1 4 4 PHE N N 15 118.50 . . 1 . . . . . . . . 4173 1 17 . 1 1 5 5 PRO HA H 1 4.22 . . 1 . . . . . . . . 4173 1 18 . 1 1 5 5 PRO HB2 H 1 2.65 . . 1 . . . . . . . . 4173 1 19 . 1 1 5 5 PRO HB3 H 1 2.14 . . 1 . . . . . . . . 4173 1 20 . 1 1 6 6 GLY H H 1 8.42 . . 1 . . . . . . . . 4173 1 21 . 1 1 6 6 GLY HA2 H 1 3.65 . . 2 . . . . . . . . 4173 1 22 . 1 1 6 6 GLY HA3 H 1 4.18 . . 2 . . . . . . . . 4173 1 23 . 1 1 6 6 GLY N N 15 112.90 . . 1 . . . . . . . . 4173 1 24 . 1 1 7 7 ILE H H 1 8.43 . . 1 . . . . . . . . 4173 1 25 . 1 1 7 7 ILE HA H 1 3.88 . . 1 . . . . . . . . 4173 1 26 . 1 1 7 7 ILE HB H 1 2.11 . . 1 . . . . . . . . 4173 1 27 . 1 1 7 7 ILE HG12 H 1 1.38 . . 4 . . . . . . . . 4173 1 28 . 1 1 7 7 ILE HG13 H 1 1.08 . . 4 . . . . . . . . 4173 1 29 . 1 1 7 7 ILE HG21 H 1 0.88 . . 4 . . . . . . . . 4173 1 30 . 1 1 7 7 ILE HG22 H 1 0.88 . . 4 . . . . . . . . 4173 1 31 . 1 1 7 7 ILE HG23 H 1 0.88 . . 4 . . . . . . . . 4173 1 32 . 1 1 7 7 ILE HD11 H 1 0.90 . . 1 . . . . . . . . 4173 1 33 . 1 1 7 7 ILE HD12 H 1 0.90 . . 1 . . . . . . . . 4173 1 34 . 1 1 7 7 ILE HD13 H 1 0.90 . . 1 . . . . . . . . 4173 1 35 . 1 1 7 7 ILE N N 15 118.70 . . 1 . . . . . . . . 4173 1 36 . 1 1 8 8 PRO HA H 1 4.42 . . 1 . . . . . . . . 4173 1 37 . 1 1 8 8 PRO HB2 H 1 1.96 . . 1 . . . . . . . . 4173 1 38 . 1 1 9 9 LYS H H 1 7.39 . . 1 . . . . . . . . 4173 1 39 . 1 1 9 9 LYS HA H 1 4.53 . . 1 . . . . . . . . 4173 1 40 . 1 1 9 9 LYS HB2 H 1 1.72 . . 2 . . . . . . . . 4173 1 41 . 1 1 9 9 LYS HB3 H 1 1.83 . . 2 . . . . . . . . 4173 1 42 . 1 1 9 9 LYS HG2 H 1 1.49 . . 2 . . . . . . . . 4173 1 43 . 1 1 9 9 LYS HG3 H 1 1.15 . . 2 . . . . . . . . 4173 1 44 . 1 1 9 9 LYS HD2 H 1 1.72 . . 1 . . . . . . . . 4173 1 45 . 1 1 9 9 LYS HD3 H 1 1.72 . . 1 . . . . . . . . 4173 1 46 . 1 1 9 9 LYS HE2 H 1 2.94 . . 1 . . . . . . . . 4173 1 47 . 1 1 9 9 LYS HE3 H 1 2.94 . . 1 . . . . . . . . 4173 1 48 . 1 1 9 9 LYS N N 15 114.30 . . 1 . . . . . . . . 4173 1 49 . 1 1 10 10 TRP H H 1 8.26 . . 1 . . . . . . . . 4173 1 50 . 1 1 10 10 TRP HA H 1 4.46 . . 1 . . . . . . . . 4173 1 51 . 1 1 10 10 TRP HB2 H 1 3.51 . . 2 . . . . . . . . 4173 1 52 . 1 1 10 10 TRP HB3 H 1 3.26 . . 2 . . . . . . . . 4173 1 53 . 1 1 10 10 TRP HD1 H 1 7.45 . . 1 . . . . . . . . 4173 1 54 . 1 1 10 10 TRP HZ2 H 1 7.46 . . 1 . . . . . . . . 4173 1 55 . 1 1 10 10 TRP N N 15 123.80 . . 1 . . . . . . . . 4173 1 56 . 1 1 11 11 ARG H H 1 9.20 . . 1 . . . . . . . . 4173 1 57 . 1 1 11 11 ARG HA H 1 4.63 . . 1 . . . . . . . . 4173 1 58 . 1 1 11 11 ARG HB2 H 1 2.22 . . 2 . . . . . . . . 4173 1 59 . 1 1 11 11 ARG HB3 H 1 1.88 . . 2 . . . . . . . . 4173 1 60 . 1 1 11 11 ARG HG2 H 1 1.86 . . 2 . . . . . . . . 4173 1 61 . 1 1 11 11 ARG HG3 H 1 1.74 . . 2 . . . . . . . . 4173 1 62 . 1 1 11 11 ARG HD2 H 1 3.28 . . 1 . . . . . . . . 4173 1 63 . 1 1 11 11 ARG HD3 H 1 3.28 . . 1 . . . . . . . . 4173 1 64 . 1 1 11 11 ARG N N 15 122.70 . . 1 . . . . . . . . 4173 1 65 . 1 1 12 12 LYS H H 1 7.60 . . 1 . . . . . . . . 4173 1 66 . 1 1 12 12 LYS HA H 1 4.80 . . 1 . . . . . . . . 4173 1 67 . 1 1 12 12 LYS HB2 H 1 2.02 . . 1 . . . . . . . . 4173 1 68 . 1 1 12 12 LYS HB3 H 1 2.02 . . 1 . . . . . . . . 4173 1 69 . 1 1 12 12 LYS HG2 H 1 1.44 . . 2 . . . . . . . . 4173 1 70 . 1 1 12 12 LYS HG3 H 1 1.23 . . 2 . . . . . . . . 4173 1 71 . 1 1 12 12 LYS HD2 H 1 1.83 . . 2 . . . . . . . . 4173 1 72 . 1 1 12 12 LYS HD3 H 1 1.74 . . 2 . . . . . . . . 4173 1 73 . 1 1 12 12 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 4173 1 74 . 1 1 12 12 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 4173 1 75 . 1 1 12 12 LYS N N 15 117.10 . . 1 . . . . . . . . 4173 1 76 . 1 1 13 13 THR H H 1 8.08 . . 1 . . . . . . . . 4173 1 77 . 1 1 13 13 THR HA H 1 4.38 . . 1 . . . . . . . . 4173 1 78 . 1 1 13 13 THR HB H 1 4.41 . . 1 . . . . . . . . 4173 1 79 . 1 1 13 13 THR HG21 H 1 1.17 . . 1 . . . . . . . . 4173 1 80 . 1 1 13 13 THR HG22 H 1 1.17 . . 1 . . . . . . . . 4173 1 81 . 1 1 13 13 THR HG23 H 1 1.17 . . 1 . . . . . . . . 4173 1 82 . 1 1 13 13 THR N N 15 105.20 . . 1 . . . . . . . . 4173 1 83 . 1 1 14 14 HIS H H 1 7.06 . . 1 . . . . . . . . 4173 1 84 . 1 1 14 14 HIS HA H 1 5.17 . . 1 . . . . . . . . 4173 1 85 . 1 1 14 14 HIS HB2 H 1 3.05 . . 2 . . . . . . . . 4173 1 86 . 1 1 14 14 HIS HB3 H 1 2.78 . . 2 . . . . . . . . 4173 1 87 . 1 1 14 14 HIS N N 15 120.50 . . 1 . . . . . . . . 4173 1 88 . 1 1 15 15 LEU H H 1 8.31 . . 1 . . . . . . . . 4173 1 89 . 1 1 15 15 LEU HA H 1 4.57 . . 1 . . . . . . . . 4173 1 90 . 1 1 15 15 LEU HB2 H 1 1.32 . . 2 . . . . . . . . 4173 1 91 . 1 1 15 15 LEU HB3 H 1 0.92 . . 2 . . . . . . . . 4173 1 92 . 1 1 15 15 LEU HG H 1 0.80 . . 1 . . . . . . . . 4173 1 93 . 1 1 15 15 LEU HD11 H 1 -0.24 . . 2 . . . . . . . . 4173 1 94 . 1 1 15 15 LEU HD12 H 1 -0.24 . . 2 . . . . . . . . 4173 1 95 . 1 1 15 15 LEU HD13 H 1 -0.24 . . 2 . . . . . . . . 4173 1 96 . 1 1 15 15 LEU HD21 H 1 0.01 . . 2 . . . . . . . . 4173 1 97 . 1 1 15 15 LEU HD22 H 1 0.01 . . 2 . . . . . . . . 4173 1 98 . 1 1 15 15 LEU HD23 H 1 0.01 . . 2 . . . . . . . . 4173 1 99 . 1 1 15 15 LEU N N 15 128.60 . . 1 . . . . . . . . 4173 1 100 . 1 1 16 16 THR H H 1 9.26 . . 1 . . . . . . . . 4173 1 101 . 1 1 16 16 THR HA H 1 5.87 . . 1 . . . . . . . . 4173 1 102 . 1 1 16 16 THR HB H 1 4.12 . . 1 . . . . . . . . 4173 1 103 . 1 1 16 16 THR HG21 H 1 1.18 . . 1 . . . . . . . . 4173 1 104 . 1 1 16 16 THR HG22 H 1 1.18 . . 1 . . . . . . . . 4173 1 105 . 1 1 16 16 THR HG23 H 1 1.18 . . 1 . . . . . . . . 4173 1 106 . 1 1 16 16 THR N N 15 110.58 . . 1 . . . . . . . . 4173 1 107 . 1 1 17 17 TYR H H 1 8.66 . . 1 . . . . . . . . 4173 1 108 . 1 1 17 17 TYR HA H 1 5.75 . . 1 . . . . . . . . 4173 1 109 . 1 1 17 17 TYR HB2 H 1 2.69 . . 2 . . . . . . . . 4173 1 110 . 1 1 17 17 TYR HB3 H 1 2.90 . . 2 . . . . . . . . 4173 1 111 . 1 1 17 17 TYR N N 15 118.10 . . 1 . . . . . . . . 4173 1 112 . 1 1 18 18 ARG H H 1 8.22 . . 1 . . . . . . . . 4173 1 113 . 1 1 18 18 ARG HA H 1 4.39 . . 1 . . . . . . . . 4173 1 114 . 1 1 18 18 ARG HB2 H 1 2.16 . . 2 . . . . . . . . 4173 1 115 . 1 1 18 18 ARG HB3 H 1 2.20 . . 2 . . . . . . . . 4173 1 116 . 1 1 18 18 ARG HG2 H 1 1.73 . . 2 . . . . . . . . 4173 1 117 . 1 1 18 18 ARG HG3 H 1 1.66 . . 2 . . . . . . . . 4173 1 118 . 1 1 18 18 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 4173 1 119 . 1 1 18 18 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 4173 1 120 . 1 1 18 18 ARG N N 15 119.90 . . 1 . . . . . . . . 4173 1 121 . 1 1 19 19 ILE H H 1 8.40 . . 1 . . . . . . . . 4173 1 122 . 1 1 19 19 ILE HA H 1 4.37 . . 1 . . . . . . . . 4173 1 123 . 1 1 19 19 ILE HB H 1 1.69 . . 1 . . . . . . . . 4173 1 124 . 1 1 19 19 ILE HD11 H 1 0.32 . . 1 . . . . . . . . 4173 1 125 . 1 1 19 19 ILE HD12 H 1 0.32 . . 1 . . . . . . . . 4173 1 126 . 1 1 19 19 ILE HD13 H 1 0.32 . . 1 . . . . . . . . 4173 1 127 . 1 1 19 19 ILE N N 15 128.80 . . 1 . . . . . . . . 4173 1 128 . 1 1 20 20 VAL H H 1 9.54 . . 1 . . . . . . . . 4173 1 129 . 1 1 20 20 VAL HA H 1 3.44 . . 1 . . . . . . . . 4173 1 130 . 1 1 20 20 VAL HB H 1 2.14 . . 1 . . . . . . . . 4173 1 131 . 1 1 20 20 VAL HG11 H 1 1.07 . . 2 . . . . . . . . 4173 1 132 . 1 1 20 20 VAL HG12 H 1 1.07 . . 2 . . . . . . . . 4173 1 133 . 1 1 20 20 VAL HG13 H 1 1.07 . . 2 . . . . . . . . 4173 1 134 . 1 1 20 20 VAL HG21 H 1 1.02 . . 2 . . . . . . . . 4173 1 135 . 1 1 20 20 VAL HG22 H 1 1.02 . . 2 . . . . . . . . 4173 1 136 . 1 1 20 20 VAL HG23 H 1 1.02 . . 2 . . . . . . . . 4173 1 137 . 1 1 20 20 VAL N N 15 130.60 . . 1 . . . . . . . . 4173 1 138 . 1 1 21 21 ASN H H 1 7.72 . . 1 . . . . . . . . 4173 1 139 . 1 1 21 21 ASN HA H 1 4.77 . . 1 . . . . . . . . 4173 1 140 . 1 1 21 21 ASN HB2 H 1 3.16 . . 2 . . . . . . . . 4173 1 141 . 1 1 21 21 ASN HB3 H 1 3.03 . . 2 . . . . . . . . 4173 1 142 . 1 1 21 21 ASN N N 15 116.30 . . 1 . . . . . . . . 4173 1 143 . 1 1 22 22 TYR H H 1 8.16 . . 1 . . . . . . . . 4173 1 144 . 1 1 22 22 TYR HA H 1 4.29 . . 1 . . . . . . . . 4173 1 145 . 1 1 22 22 TYR HB2 H 1 2.89 . . 2 . . . . . . . . 4173 1 146 . 1 1 22 22 TYR HB3 H 1 2.51 . . 2 . . . . . . . . 4173 1 147 . 1 1 22 22 TYR N N 15 112.50 . . 1 . . . . . . . . 4173 1 148 . 1 1 23 23 THR HA H 1 5.02 . . 1 . . . . . . . . 4173 1 149 . 1 1 23 23 THR HB H 1 3.15 . . 1 . . . . . . . . 4173 1 150 . 1 1 23 23 THR HG21 H 1 0.45 . . 1 . . . . . . . . 4173 1 151 . 1 1 23 23 THR HG22 H 1 0.45 . . 1 . . . . . . . . 4173 1 152 . 1 1 23 23 THR HG23 H 1 0.45 . . 1 . . . . . . . . 4173 1 153 . 1 1 24 24 PRO HA H 1 4.69 . . 1 . . . . . . . . 4173 1 154 . 1 1 24 24 PRO HB2 H 1 2.12 . . 1 . . . . . . . . 4173 1 155 . 1 1 24 24 PRO HB3 H 1 2.12 . . 1 . . . . . . . . 4173 1 156 . 1 1 25 25 ASP H H 1 8.91 . . 1 . . . . . . . . 4173 1 157 . 1 1 25 25 ASP HA H 1 4.13 . . 1 . . . . . . . . 4173 1 158 . 1 1 25 25 ASP HB2 H 1 3.30 . . 2 . . . . . . . . 4173 1 159 . 1 1 25 25 ASP HB3 H 1 2.76 . . 2 . . . . . . . . 4173 1 160 . 1 1 25 25 ASP N N 15 122.10 . . 1 . . . . . . . . 4173 1 161 . 1 1 26 26 LEU H H 1 7.05 . . 1 . . . . . . . . 4173 1 162 . 1 1 26 26 LEU HA H 1 4.92 . . 1 . . . . . . . . 4173 1 163 . 1 1 26 26 LEU HB2 H 1 1.50 . . 1 . . . . . . . . 4173 1 164 . 1 1 26 26 LEU HB3 H 1 1.50 . . 1 . . . . . . . . 4173 1 165 . 1 1 26 26 LEU HG H 1 1.59 . . 1 . . . . . . . . 4173 1 166 . 1 1 26 26 LEU HD11 H 1 1.02 . . 2 . . . . . . . . 4173 1 167 . 1 1 26 26 LEU HD12 H 1 1.02 . . 2 . . . . . . . . 4173 1 168 . 1 1 26 26 LEU HD13 H 1 1.02 . . 2 . . . . . . . . 4173 1 169 . 1 1 26 26 LEU HD21 H 1 0.60 . . 2 . . . . . . . . 4173 1 170 . 1 1 26 26 LEU HD22 H 1 0.60 . . 2 . . . . . . . . 4173 1 171 . 1 1 26 26 LEU HD23 H 1 0.60 . . 2 . . . . . . . . 4173 1 172 . 1 1 26 26 LEU N N 15 117.10 . . 1 . . . . . . . . 4173 1 173 . 1 1 27 27 PRO HA H 1 4.57 . . 1 . . . . . . . . 4173 1 174 . 1 1 27 27 PRO HB2 H 1 2.06 . . 1 . . . . . . . . 4173 1 175 . 1 1 27 27 PRO HB3 H 1 2.48 . . 1 . . . . . . . . 4173 1 176 . 1 1 28 28 LYS H H 1 8.68 . . 1 . . . . . . . . 4173 1 177 . 1 1 28 28 LYS HA H 1 3.76 . . 1 . . . . . . . . 4173 1 178 . 1 1 28 28 LYS HB2 H 1 1.47 . . 2 . . . . . . . . 4173 1 179 . 1 1 28 28 LYS HB3 H 1 1.38 . . 2 . . . . . . . . 4173 1 180 . 1 1 28 28 LYS HG2 H 1 1.08 . . 2 . . . . . . . . 4173 1 181 . 1 1 28 28 LYS HG3 H 1 0.71 . . 2 . . . . . . . . 4173 1 182 . 1 1 28 28 LYS HD2 H 1 1.29 . . 2 . . . . . . . . 4173 1 183 . 1 1 28 28 LYS HD3 H 1 1.22 . . 2 . . . . . . . . 4173 1 184 . 1 1 28 28 LYS HE2 H 1 2.75 . . 2 . . . . . . . . 4173 1 185 . 1 1 28 28 LYS HE3 H 1 2.71 . . 2 . . . . . . . . 4173 1 186 . 1 1 28 28 LYS N N 15 124.40 . . 1 . . . . . . . . 4173 1 187 . 1 1 29 29 ASP H H 1 8.54 . . 1 . . . . . . . . 4173 1 188 . 1 1 29 29 ASP HA H 1 4.40 . . 1 . . . . . . . . 4173 1 189 . 1 1 29 29 ASP HB2 H 1 2.69 . . 2 . . . . . . . . 4173 1 190 . 1 1 29 29 ASP HB3 H 1 2.72 . . 2 . . . . . . . . 4173 1 191 . 1 1 29 29 ASP N N 15 113.80 . . 1 . . . . . . . . 4173 1 192 . 1 1 30 30 ALA H H 1 7.39 . . 1 . . . . . . . . 4173 1 193 . 1 1 30 30 ALA HA H 1 4.38 . . 1 . . . . . . . . 4173 1 194 . 1 1 30 30 ALA HB1 H 1 1.63 . . 1 . . . . . . . . 4173 1 195 . 1 1 30 30 ALA HB2 H 1 1.63 . . 1 . . . . . . . . 4173 1 196 . 1 1 30 30 ALA HB3 H 1 1.63 . . 1 . . . . . . . . 4173 1 197 . 1 1 30 30 ALA N N 15 123.10 . . 1 . . . . . . . . 4173 1 198 . 1 1 31 31 VAL H H 1 7.60 . . 1 . . . . . . . . 4173 1 199 . 1 1 31 31 VAL HA H 1 3.59 . . 1 . . . . . . . . 4173 1 200 . 1 1 31 31 VAL HB H 1 2.61 . . 1 . . . . . . . . 4173 1 201 . 1 1 31 31 VAL HG11 H 1 0.96 . . 2 . . . . . . . . 4173 1 202 . 1 1 31 31 VAL HG12 H 1 0.96 . . 2 . . . . . . . . 4173 1 203 . 1 1 31 31 VAL HG13 H 1 0.96 . . 2 . . . . . . . . 4173 1 204 . 1 1 31 31 VAL HG21 H 1 0.92 . . 2 . . . . . . . . 4173 1 205 . 1 1 31 31 VAL HG22 H 1 0.92 . . 2 . . . . . . . . 4173 1 206 . 1 1 31 31 VAL HG23 H 1 0.92 . . 2 . . . . . . . . 4173 1 207 . 1 1 31 31 VAL N N 15 122.60 . . 1 . . . . . . . . 4173 1 208 . 1 1 32 32 ASP H H 1 8.62 . . 1 . . . . . . . . 4173 1 209 . 1 1 32 32 ASP HA H 1 4.23 . . 1 . . . . . . . . 4173 1 210 . 1 1 32 32 ASP HB2 H 1 2.85 . . 2 . . . . . . . . 4173 1 211 . 1 1 32 32 ASP HB3 H 1 2.71 . . 2 . . . . . . . . 4173 1 212 . 1 1 32 32 ASP N N 15 120.00 . . 1 . . . . . . . . 4173 1 213 . 1 1 33 33 SER H H 1 8.08 . . 1 . . . . . . . . 4173 1 214 . 1 1 33 33 SER HA H 1 4.29 . . 1 . . . . . . . . 4173 1 215 . 1 1 33 33 SER HB2 H 1 4.06 . . 2 . . . . . . . . 4173 1 216 . 1 1 33 33 SER HB3 H 1 3.97 . . 2 . . . . . . . . 4173 1 217 . 1 1 33 33 SER N N 15 112.60 . . 1 . . . . . . . . 4173 1 218 . 1 1 34 34 ALA H H 1 7.73 . . 1 . . . . . . . . 4173 1 219 . 1 1 34 34 ALA HA H 1 4.26 . . 1 . . . . . . . . 4173 1 220 . 1 1 34 34 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 4173 1 221 . 1 1 34 34 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 4173 1 222 . 1 1 34 34 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 4173 1 223 . 1 1 34 34 ALA N N 15 124.60 . . 1 . . . . . . . . 4173 1 224 . 1 1 35 35 VAL H H 1 8.09 . . 1 . . . . . . . . 4173 1 225 . 1 1 35 35 VAL HA H 1 3.32 . . 1 . . . . . . . . 4173 1 226 . 1 1 35 35 VAL HB H 1 2.10 . . 1 . . . . . . . . 4173 1 227 . 1 1 35 35 VAL HG11 H 1 0.79 . . 2 . . . . . . . . 4173 1 228 . 1 1 35 35 VAL HG12 H 1 0.79 . . 2 . . . . . . . . 4173 1 229 . 1 1 35 35 VAL HG13 H 1 0.79 . . 2 . . . . . . . . 4173 1 230 . 1 1 35 35 VAL HG21 H 1 0.59 . . 2 . . . . . . . . 4173 1 231 . 1 1 35 35 VAL HG22 H 1 0.59 . . 2 . . . . . . . . 4173 1 232 . 1 1 35 35 VAL HG23 H 1 0.59 . . 2 . . . . . . . . 4173 1 233 . 1 1 35 35 VAL N N 15 116.10 . . 1 . . . . . . . . 4173 1 234 . 1 1 36 36 GLU H H 1 8.51 . . 1 . . . . . . . . 4173 1 235 . 1 1 36 36 GLU HA H 1 3.76 . . 1 . . . . . . . . 4173 1 236 . 1 1 36 36 GLU HB2 H 1 2.22 . . 2 . . . . . . . . 4173 1 237 . 1 1 36 36 GLU HB3 H 1 2.08 . . 2 . . . . . . . . 4173 1 238 . 1 1 36 36 GLU HG2 H 1 2.53 . . 2 . . . . . . . . 4173 1 239 . 1 1 36 36 GLU HG3 H 1 2.24 . . 2 . . . . . . . . 4173 1 240 . 1 1 36 36 GLU N N 15 118.40 . . 1 . . . . . . . . 4173 1 241 . 1 1 37 37 LYS H H 1 8.34 . . 1 . . . . . . . . 4173 1 242 . 1 1 37 37 LYS HA H 1 3.99 . . 1 . . . . . . . . 4173 1 243 . 1 1 37 37 LYS HB2 H 1 1.87 . . 2 . . . . . . . . 4173 1 244 . 1 1 37 37 LYS HB3 H 1 1.73 . . 2 . . . . . . . . 4173 1 245 . 1 1 37 37 LYS HG2 H 1 1.56 . . 2 . . . . . . . . 4173 1 246 . 1 1 37 37 LYS HG3 H 1 1.25 . . 2 . . . . . . . . 4173 1 247 . 1 1 37 37 LYS HD2 H 1 1.36 . . 2 . . . . . . . . 4173 1 248 . 1 1 37 37 LYS HD3 H 1 1.06 . . 2 . . . . . . . . 4173 1 249 . 1 1 37 37 LYS HE2 H 1 2.57 . . 2 . . . . . . . . 4173 1 250 . 1 1 37 37 LYS HE3 H 1 2.53 . . 2 . . . . . . . . 4173 1 251 . 1 1 37 37 LYS N N 15 119.70 . . 1 . . . . . . . . 4173 1 252 . 1 1 38 38 ALA H H 1 8.11 . . 1 . . . . . . . . 4173 1 253 . 1 1 38 38 ALA HA H 1 4.10 . . 1 . . . . . . . . 4173 1 254 . 1 1 38 38 ALA HB1 H 1 1.45 . . 1 . . . . . . . . 4173 1 255 . 1 1 38 38 ALA HB2 H 1 1.45 . . 1 . . . . . . . . 4173 1 256 . 1 1 38 38 ALA HB3 H 1 1.45 . . 1 . . . . . . . . 4173 1 257 . 1 1 38 38 ALA N N 15 123.60 . . 1 . . . . . . . . 4173 1 258 . 1 1 39 39 LEU H H 1 7.74 . . 1 . . . . . . . . 4173 1 259 . 1 1 39 39 LEU HA H 1 3.75 . . 1 . . . . . . . . 4173 1 260 . 1 1 39 39 LEU HB2 H 1 0.62 . . 2 . . . . . . . . 4173 1 261 . 1 1 39 39 LEU HB3 H 1 1.45 . . 2 . . . . . . . . 4173 1 262 . 1 1 39 39 LEU HG H 1 1.22 . . 1 . . . . . . . . 4173 1 263 . 1 1 39 39 LEU HD11 H 1 -0.47 . . 2 . . . . . . . . 4173 1 264 . 1 1 39 39 LEU HD12 H 1 -0.47 . . 2 . . . . . . . . 4173 1 265 . 1 1 39 39 LEU HD13 H 1 -0.47 . . 2 . . . . . . . . 4173 1 266 . 1 1 39 39 LEU HD21 H 1 -0.41 . . 2 . . . . . . . . 4173 1 267 . 1 1 39 39 LEU HD22 H 1 -0.41 . . 2 . . . . . . . . 4173 1 268 . 1 1 39 39 LEU HD23 H 1 -0.41 . . 2 . . . . . . . . 4173 1 269 . 1 1 39 39 LEU N N 15 115.60 . . 1 . . . . . . . . 4173 1 270 . 1 1 40 40 LYS H H 1 7.96 . . 1 . . . . . . . . 4173 1 271 . 1 1 40 40 LYS HA H 1 4.18 . . 1 . . . . . . . . 4173 1 272 . 1 1 40 40 LYS HB2 H 1 2.03 . . 1 . . . . . . . . 4173 1 273 . 1 1 40 40 LYS HB3 H 1 2.03 . . 1 . . . . . . . . 4173 1 274 . 1 1 40 40 LYS HG2 H 1 1.64 . . 1 . . . . . . . . 4173 1 275 . 1 1 40 40 LYS HG3 H 1 1.64 . . 1 . . . . . . . . 4173 1 276 . 1 1 40 40 LYS HD2 H 1 1.76 . . 1 . . . . . . . . 4173 1 277 . 1 1 40 40 LYS HD3 H 1 1.76 . . 1 . . . . . . . . 4173 1 278 . 1 1 40 40 LYS HE2 H 1 3.04 . . 1 . . . . . . . . 4173 1 279 . 1 1 40 40 LYS HE3 H 1 3.04 . . 1 . . . . . . . . 4173 1 280 . 1 1 40 40 LYS N N 15 119.50 . . 1 . . . . . . . . 4173 1 281 . 1 1 41 41 VAL H H 1 7.57 . . 1 . . . . . . . . 4173 1 282 . 1 1 41 41 VAL HA H 1 3.89 . . 1 . . . . . . . . 4173 1 283 . 1 1 41 41 VAL HB H 1 2.10 . . 1 . . . . . . . . 4173 1 284 . 1 1 41 41 VAL HG11 H 1 0.92 . . 2 . . . . . . . . 4173 1 285 . 1 1 41 41 VAL HG12 H 1 0.92 . . 2 . . . . . . . . 4173 1 286 . 1 1 41 41 VAL HG13 H 1 0.92 . . 2 . . . . . . . . 4173 1 287 . 1 1 41 41 VAL HG21 H 1 0.74 . . 2 . . . . . . . . 4173 1 288 . 1 1 41 41 VAL HG22 H 1 0.74 . . 2 . . . . . . . . 4173 1 289 . 1 1 41 41 VAL HG23 H 1 0.74 . . 2 . . . . . . . . 4173 1 290 . 1 1 41 41 VAL N N 15 114.30 . . 1 . . . . . . . . 4173 1 291 . 1 1 42 42 TRP H H 1 6.76 . . 1 . . . . . . . . 4173 1 292 . 1 1 42 42 TRP HA H 1 4.73 . . 1 . . . . . . . . 4173 1 293 . 1 1 42 42 TRP HB2 H 1 3.16 . . 1 . . . . . . . . 4173 1 294 . 1 1 42 42 TRP HB3 H 1 3.16 . . 1 . . . . . . . . 4173 1 295 . 1 1 42 42 TRP HD1 H 1 7.51 . . 1 . . . . . . . . 4173 1 296 . 1 1 42 42 TRP HZ2 H 1 7.37 . . 1 . . . . . . . . 4173 1 297 . 1 1 42 42 TRP N N 15 118.10 . . 1 . . . . . . . . 4173 1 298 . 1 1 43 43 GLU H H 1 8.62 . . 1 . . . . . . . . 4173 1 299 . 1 1 43 43 GLU HA H 1 4.01 . . 1 . . . . . . . . 4173 1 300 . 1 1 43 43 GLU HB2 H 1 2.38 . . 1 . . . . . . . . 4173 1 301 . 1 1 43 43 GLU HB3 H 1 2.38 . . 1 . . . . . . . . 4173 1 302 . 1 1 43 43 GLU HG2 H 1 2.88 . . 2 . . . . . . . . 4173 1 303 . 1 1 43 43 GLU HG3 H 1 2.46 . . 2 . . . . . . . . 4173 1 304 . 1 1 43 43 GLU N N 15 123.30 . . 1 . . . . . . . . 4173 1 305 . 1 1 44 44 GLU H H 1 7.89 . . 1 . . . . . . . . 4173 1 306 . 1 1 44 44 GLU HA H 1 4.22 . . 1 . . . . . . . . 4173 1 307 . 1 1 44 44 GLU HB2 H 1 2.22 . . 2 . . . . . . . . 4173 1 308 . 1 1 44 44 GLU HB3 H 1 2.10 . . 2 . . . . . . . . 4173 1 309 . 1 1 44 44 GLU HG2 H 1 2.66 . . 2 . . . . . . . . 4173 1 310 . 1 1 44 44 GLU HG3 H 1 2.45 . . 2 . . . . . . . . 4173 1 311 . 1 1 44 44 GLU N N 15 111.70 . . 1 . . . . . . . . 4173 1 312 . 1 1 45 45 VAL H H 1 7.13 . . 1 . . . . . . . . 4173 1 313 . 1 1 45 45 VAL HA H 1 4.76 . . 1 . . . . . . . . 4173 1 314 . 1 1 45 45 VAL HB H 1 2.70 . . 1 . . . . . . . . 4173 1 315 . 1 1 45 45 VAL HG11 H 1 1.21 . . 2 . . . . . . . . 4173 1 316 . 1 1 45 45 VAL HG12 H 1 1.21 . . 2 . . . . . . . . 4173 1 317 . 1 1 45 45 VAL HG13 H 1 1.21 . . 2 . . . . . . . . 4173 1 318 . 1 1 45 45 VAL HG21 H 1 0.98 . . 2 . . . . . . . . 4173 1 319 . 1 1 45 45 VAL HG22 H 1 0.98 . . 2 . . . . . . . . 4173 1 320 . 1 1 45 45 VAL HG23 H 1 0.98 . . 2 . . . . . . . . 4173 1 321 . 1 1 45 45 VAL N N 15 104.90 . . 1 . . . . . . . . 4173 1 322 . 1 1 46 46 THR H H 1 7.69 . . 1 . . . . . . . . 4173 1 323 . 1 1 46 46 THR HA H 1 5.58 . . 1 . . . . . . . . 4173 1 324 . 1 1 46 46 THR HB H 1 4.28 . . 1 . . . . . . . . 4173 1 325 . 1 1 46 46 THR HG21 H 1 1.58 . . 1 . . . . . . . . 4173 1 326 . 1 1 46 46 THR HG22 H 1 1.58 . . 1 . . . . . . . . 4173 1 327 . 1 1 46 46 THR HG23 H 1 1.58 . . 1 . . . . . . . . 4173 1 328 . 1 1 46 46 THR N N 15 111.40 . . 1 . . . . . . . . 4173 1 329 . 1 1 47 47 PRO HA H 1 5.04 . . 1 . . . . . . . . 4173 1 330 . 1 1 47 47 PRO HB2 H 1 2.15 . . 1 . . . . . . . . 4173 1 331 . 1 1 47 47 PRO HB3 H 1 2.15 . . 1 . . . . . . . . 4173 1 332 . 1 1 48 48 LEU H H 1 7.37 . . 1 . . . . . . . . 4173 1 333 . 1 1 48 48 LEU HA H 1 4.57 . . 1 . . . . . . . . 4173 1 334 . 1 1 48 48 LEU HB2 H 1 1.42 . . 2 . . . . . . . . 4173 1 335 . 1 1 48 48 LEU HB3 H 1 0.58 . . 2 . . . . . . . . 4173 1 336 . 1 1 48 48 LEU HG H 1 1.18 . . 1 . . . . . . . . 4173 1 337 . 1 1 48 48 LEU HD11 H 1 0.32 . . 2 . . . . . . . . 4173 1 338 . 1 1 48 48 LEU HD12 H 1 0.32 . . 2 . . . . . . . . 4173 1 339 . 1 1 48 48 LEU HD13 H 1 0.32 . . 2 . . . . . . . . 4173 1 340 . 1 1 48 48 LEU HD21 H 1 0.39 . . 2 . . . . . . . . 4173 1 341 . 1 1 48 48 LEU HD22 H 1 0.39 . . 2 . . . . . . . . 4173 1 342 . 1 1 48 48 LEU HD23 H 1 0.39 . . 2 . . . . . . . . 4173 1 343 . 1 1 48 48 LEU N N 15 118.10 . . 1 . . . . . . . . 4173 1 344 . 1 1 49 49 THR H H 1 8.19 . . 1 . . . . . . . . 4173 1 345 . 1 1 49 49 THR HA H 1 4.62 . . 1 . . . . . . . . 4173 1 346 . 1 1 49 49 THR HB H 1 4.14 . . 1 . . . . . . . . 4173 1 347 . 1 1 49 49 THR HG21 H 1 1.11 . . 1 . . . . . . . . 4173 1 348 . 1 1 49 49 THR HG22 H 1 1.11 . . 1 . . . . . . . . 4173 1 349 . 1 1 49 49 THR HG23 H 1 1.11 . . 1 . . . . . . . . 4173 1 350 . 1 1 49 49 THR N N 15 110.70 . . 1 . . . . . . . . 4173 1 351 . 1 1 50 50 PHE H H 1 8.30 . . 1 . . . . . . . . 4173 1 352 . 1 1 50 50 PHE HA H 1 5.80 . . 1 . . . . . . . . 4173 1 353 . 1 1 50 50 PHE HB2 H 1 2.86 . . 1 . . . . . . . . 4173 1 354 . 1 1 50 50 PHE HB3 H 1 2.86 . . 1 . . . . . . . . 4173 1 355 . 1 1 50 50 PHE HD1 H 1 7.11 . . 1 . . . . . . . . 4173 1 356 . 1 1 50 50 PHE HD2 H 1 7.11 . . 1 . . . . . . . . 4173 1 357 . 1 1 50 50 PHE HE1 H 1 6.92 . . 1 . . . . . . . . 4173 1 358 . 1 1 50 50 PHE HE2 H 1 6.92 . . 1 . . . . . . . . 4173 1 359 . 1 1 50 50 PHE N N 15 117.90 . . 1 . . . . . . . . 4173 1 360 . 1 1 51 51 SER H H 1 8.77 . . 1 . . . . . . . . 4173 1 361 . 1 1 51 51 SER HA H 1 4.95 . . 1 . . . . . . . . 4173 1 362 . 1 1 51 51 SER HB2 H 1 3.92 . . 2 . . . . . . . . 4173 1 363 . 1 1 51 51 SER HB3 H 1 3.76 . . 2 . . . . . . . . 4173 1 364 . 1 1 51 51 SER N N 15 117.00 . . 1 . . . . . . . . 4173 1 365 . 1 1 52 52 ARG H H 1 8.52 . . 1 . . . . . . . . 4173 1 366 . 1 1 52 52 ARG HA H 1 3.60 . . 1 . . . . . . . . 4173 1 367 . 1 1 52 52 ARG HB2 H 1 1.20 . . 1 . . . . . . . . 4173 1 368 . 1 1 52 52 ARG HB3 H 1 1.20 . . 1 . . . . . . . . 4173 1 369 . 1 1 52 52 ARG HD2 H 1 2.87 . . 2 . . . . . . . . 4173 1 370 . 1 1 52 52 ARG HD3 H 1 2.77 . . 2 . . . . . . . . 4173 1 371 . 1 1 52 52 ARG N N 15 125.80 . . 1 . . . . . . . . 4173 1 372 . 1 1 53 53 LEU H H 1 8.63 . . 1 . . . . . . . . 4173 1 373 . 1 1 53 53 LEU HA H 1 4.71 . . 1 . . . . . . . . 4173 1 374 . 1 1 53 53 LEU HB2 H 1 1.71 . . 2 . . . . . . . . 4173 1 375 . 1 1 53 53 LEU HB3 H 1 1.25 . . 2 . . . . . . . . 4173 1 376 . 1 1 53 53 LEU HG H 1 1.55 . . 1 . . . . . . . . 4173 1 377 . 1 1 53 53 LEU HD11 H 1 0.93 . . 2 . . . . . . . . 4173 1 378 . 1 1 53 53 LEU HD12 H 1 0.93 . . 2 . . . . . . . . 4173 1 379 . 1 1 53 53 LEU HD13 H 1 0.93 . . 2 . . . . . . . . 4173 1 380 . 1 1 53 53 LEU HD21 H 1 0.84 . . 2 . . . . . . . . 4173 1 381 . 1 1 53 53 LEU HD22 H 1 0.84 . . 2 . . . . . . . . 4173 1 382 . 1 1 53 53 LEU HD23 H 1 0.84 . . 2 . . . . . . . . 4173 1 383 . 1 1 53 53 LEU N N 15 124.90 . . 1 . . . . . . . . 4173 1 384 . 1 1 54 54 TYR H H 1 9.24 . . 1 . . . . . . . . 4173 1 385 . 1 1 54 54 TYR HA H 1 4.46 . . 1 . . . . . . . . 4173 1 386 . 1 1 54 54 TYR HB2 H 1 3.32 . . 2 . . . . . . . . 4173 1 387 . 1 1 54 54 TYR HB3 H 1 2.72 . . 2 . . . . . . . . 4173 1 388 . 1 1 54 54 TYR HD1 H 1 7.23 . . 1 . . . . . . . . 4173 1 389 . 1 1 54 54 TYR HD2 H 1 7.23 . . 1 . . . . . . . . 4173 1 390 . 1 1 54 54 TYR HE1 H 1 6.84 . . 1 . . . . . . . . 4173 1 391 . 1 1 54 54 TYR HE2 H 1 6.84 . . 1 . . . . . . . . 4173 1 392 . 1 1 54 54 TYR N N 15 119.00 . . 1 . . . . . . . . 4173 1 393 . 1 1 55 55 GLU H H 1 7.53 . . 1 . . . . . . . . 4173 1 394 . 1 1 55 55 GLU HA H 1 4.44 . . 1 . . . . . . . . 4173 1 395 . 1 1 55 55 GLU HB2 H 1 2.11 . . 2 . . . . . . . . 4173 1 396 . 1 1 55 55 GLU HB3 H 1 1.97 . . 2 . . . . . . . . 4173 1 397 . 1 1 55 55 GLU HG2 H 1 2.23 . . 2 . . . . . . . . 4173 1 398 . 1 1 55 55 GLU HG3 H 1 2.14 . . 2 . . . . . . . . 4173 1 399 . 1 1 55 55 GLU N N 15 117.10 . . 1 . . . . . . . . 4173 1 400 . 1 1 56 56 GLY H H 1 8.52 . . 1 . . . . . . . . 4173 1 401 . 1 1 56 56 GLY HA2 H 1 4.14 . . 2 . . . . . . . . 4173 1 402 . 1 1 56 56 GLY HA3 H 1 3.83 . . 2 . . . . . . . . 4173 1 403 . 1 1 56 56 GLY N N 15 108.30 . . 1 . . . . . . . . 4173 1 404 . 1 1 57 57 GLU H H 1 8.22 . . 1 . . . . . . . . 4173 1 405 . 1 1 57 57 GLU HA H 1 4.38 . . 1 . . . . . . . . 4173 1 406 . 1 1 57 57 GLU HB2 H 1 1.90 . . 2 . . . . . . . . 4173 1 407 . 1 1 57 57 GLU HB3 H 1 1.91 . . 2 . . . . . . . . 4173 1 408 . 1 1 57 57 GLU HG2 H 1 2.19 . . 1 . . . . . . . . 4173 1 409 . 1 1 57 57 GLU HG3 H 1 2.19 . . 1 . . . . . . . . 4173 1 410 . 1 1 57 57 GLU N N 15 119.50 . . 1 . . . . . . . . 4173 1 411 . 1 1 58 58 ALA H H 1 8.06 . . 1 . . . . . . . . 4173 1 412 . 1 1 58 58 ALA HA H 1 4.49 . . 1 . . . . . . . . 4173 1 413 . 1 1 58 58 ALA HB1 H 1 0.95 . . 1 . . . . . . . . 4173 1 414 . 1 1 58 58 ALA HB2 H 1 0.95 . . 1 . . . . . . . . 4173 1 415 . 1 1 58 58 ALA HB3 H 1 0.95 . . 1 . . . . . . . . 4173 1 416 . 1 1 58 58 ALA N N 15 132.10 . . 1 . . . . . . . . 4173 1 417 . 1 1 59 59 ASP H H 1 8.35 . . 1 . . . . . . . . 4173 1 418 . 1 1 59 59 ASP HA H 1 4.57 . . 1 . . . . . . . . 4173 1 419 . 1 1 59 59 ASP HB2 H 1 2.46 . . 2 . . . . . . . . 4173 1 420 . 1 1 59 59 ASP HB3 H 1 2.34 . . 2 . . . . . . . . 4173 1 421 . 1 1 59 59 ASP N N 15 122.60 . . 1 . . . . . . . . 4173 1 422 . 1 1 60 60 ILE H H 1 8.67 . . 1 . . . . . . . . 4173 1 423 . 1 1 60 60 ILE HA H 1 4.30 . . 1 . . . . . . . . 4173 1 424 . 1 1 60 60 ILE HB H 1 1.91 . . 1 . . . . . . . . 4173 1 425 . 1 1 60 60 ILE HD11 H 1 0.83 . . 1 . . . . . . . . 4173 1 426 . 1 1 60 60 ILE HD12 H 1 0.83 . . 1 . . . . . . . . 4173 1 427 . 1 1 60 60 ILE HD13 H 1 0.83 . . 1 . . . . . . . . 4173 1 428 . 1 1 60 60 ILE N N 15 124.40 . . 1 . . . . . . . . 4173 1 429 . 1 1 61 61 MET H H 1 7.31 . . 1 . . . . . . . . 4173 1 430 . 1 1 61 61 MET HA H 1 5.01 . . 1 . . . . . . . . 4173 1 431 . 1 1 61 61 MET HB2 H 1 2.22 . . 1 . . . . . . . . 4173 1 432 . 1 1 61 61 MET HB3 H 1 2.22 . . 1 . . . . . . . . 4173 1 433 . 1 1 61 61 MET HE1 H 1 2.27 . . 1 . . . . . . . . 4173 1 434 . 1 1 61 61 MET HE2 H 1 2.27 . . 1 . . . . . . . . 4173 1 435 . 1 1 61 61 MET HE3 H 1 2.27 . . 1 . . . . . . . . 4173 1 436 . 1 1 61 61 MET N N 15 127.10 . . 1 . . . . . . . . 4173 1 437 . 1 1 62 62 ILE H H 1 9.24 . . 1 . . . . . . . . 4173 1 438 . 1 1 62 62 ILE HA H 1 5.42 . . 1 . . . . . . . . 4173 1 439 . 1 1 62 62 ILE HB H 1 1.95 . . 1 . . . . . . . . 4173 1 440 . 1 1 62 62 ILE HG12 H 1 1.76 . . 2 . . . . . . . . 4173 1 441 . 1 1 62 62 ILE HG13 H 1 0.98 . . 2 . . . . . . . . 4173 1 442 . 1 1 62 62 ILE HG21 H 1 0.75 . . 1 . . . . . . . . 4173 1 443 . 1 1 62 62 ILE HG22 H 1 0.75 . . 1 . . . . . . . . 4173 1 444 . 1 1 62 62 ILE HG23 H 1 0.75 . . 1 . . . . . . . . 4173 1 445 . 1 1 62 62 ILE HD11 H 1 0.82 . . 1 . . . . . . . . 4173 1 446 . 1 1 62 62 ILE HD12 H 1 0.82 . . 1 . . . . . . . . 4173 1 447 . 1 1 62 62 ILE HD13 H 1 0.82 . . 1 . . . . . . . . 4173 1 448 . 1 1 62 62 ILE N N 15 129.00 . . 1 . . . . . . . . 4173 1 449 . 1 1 63 63 SER H H 1 8.67 . . 1 . . . . . . . . 4173 1 450 . 1 1 63 63 SER HA H 1 5.08 . . 1 . . . . . . . . 4173 1 451 . 1 1 63 63 SER HB2 H 1 3.78 . . 2 . . . . . . . . 4173 1 452 . 1 1 63 63 SER HB3 H 1 3.07 . . 2 . . . . . . . . 4173 1 453 . 1 1 63 63 SER N N 15 118.90 . . 1 . . . . . . . . 4173 1 454 . 1 1 64 64 PHE H H 1 9.50 . . 1 . . . . . . . . 4173 1 455 . 1 1 64 64 PHE HA H 1 5.32 . . 1 . . . . . . . . 4173 1 456 . 1 1 64 64 PHE HB2 H 1 2.85 . . 2 . . . . . . . . 4173 1 457 . 1 1 64 64 PHE HB3 H 1 2.66 . . 2 . . . . . . . . 4173 1 458 . 1 1 64 64 PHE N N 15 121.00 . . 1 . . . . . . . . 4173 1 459 . 1 1 65 65 ALA H H 1 9.38 . . 1 . . . . . . . . 4173 1 460 . 1 1 65 65 ALA HA H 1 4.97 . . 1 . . . . . . . . 4173 1 461 . 1 1 65 65 ALA HB1 H 1 1.09 . . 1 . . . . . . . . 4173 1 462 . 1 1 65 65 ALA HB2 H 1 1.09 . . 1 . . . . . . . . 4173 1 463 . 1 1 65 65 ALA HB3 H 1 1.09 . . 1 . . . . . . . . 4173 1 464 . 1 1 65 65 ALA N N 15 126.30 . . 1 . . . . . . . . 4173 1 465 . 1 1 66 66 VAL H H 1 8.24 . . 1 . . . . . . . . 4173 1 466 . 1 1 66 66 VAL HA H 1 5.01 . . 1 . . . . . . . . 4173 1 467 . 1 1 66 66 VAL HB H 1 2.24 . . 1 . . . . . . . . 4173 1 468 . 1 1 66 66 VAL HG11 H 1 0.93 . . 2 . . . . . . . . 4173 1 469 . 1 1 66 66 VAL HG12 H 1 0.93 . . 2 . . . . . . . . 4173 1 470 . 1 1 66 66 VAL HG13 H 1 0.93 . . 2 . . . . . . . . 4173 1 471 . 1 1 66 66 VAL HG21 H 1 0.90 . . 2 . . . . . . . . 4173 1 472 . 1 1 66 66 VAL HG22 H 1 0.90 . . 2 . . . . . . . . 4173 1 473 . 1 1 66 66 VAL HG23 H 1 0.90 . . 2 . . . . . . . . 4173 1 474 . 1 1 66 66 VAL N N 15 111.90 . . 1 . . . . . . . . 4173 1 475 . 1 1 67 67 ARG H H 1 9.65 . . 1 . . . . . . . . 4173 1 476 . 1 1 67 67 ARG HA H 1 3.85 . . 1 . . . . . . . . 4173 1 477 . 1 1 67 67 ARG HB2 H 1 2.23 . . 1 . . . . . . . . 4173 1 478 . 1 1 67 67 ARG HB3 H 1 2.23 . . 1 . . . . . . . . 4173 1 479 . 1 1 67 67 ARG HG2 H 1 1.85 . . 2 . . . . . . . . 4173 1 480 . 1 1 67 67 ARG HG3 H 1 1.72 . . 2 . . . . . . . . 4173 1 481 . 1 1 67 67 ARG HD2 H 1 3.28 . . 1 . . . . . . . . 4173 1 482 . 1 1 67 67 ARG HD3 H 1 3.28 . . 1 . . . . . . . . 4173 1 483 . 1 1 67 67 ARG N N 15 117.90 . . 1 . . . . . . . . 4173 1 484 . 1 1 68 68 GLU HA H 1 4.32 . . 1 . . . . . . . . 4173 1 485 . 1 1 68 68 GLU HG2 H 1 2.43 . . 2 . . . . . . . . 4173 1 486 . 1 1 68 68 GLU HG3 H 1 2.30 . . 2 . . . . . . . . 4173 1 487 . 1 1 69 69 HIS H H 1 9.21 . . 1 . . . . . . . . 4173 1 488 . 1 1 69 69 HIS HA H 1 5.17 . . 1 . . . . . . . . 4173 1 489 . 1 1 69 69 HIS N N 15 121.50 . . 1 . . . . . . . . 4173 1 490 . 1 1 70 70 GLY H H 1 8.49 . . 1 . . . . . . . . 4173 1 491 . 1 1 70 70 GLY HA2 H 1 4.20 . . 2 . . . . . . . . 4173 1 492 . 1 1 70 70 GLY HA3 H 1 3.58 . . 2 . . . . . . . . 4173 1 493 . 1 1 70 70 GLY N N 15 110.30 . . 1 . . . . . . . . 4173 1 494 . 1 1 71 71 ASP H H 1 6.99 . . 1 . . . . . . . . 4173 1 495 . 1 1 71 71 ASP HA H 1 4.53 . . 1 . . . . . . . . 4173 1 496 . 1 1 71 71 ASP N N 15 117.40 . . 1 . . . . . . . . 4173 1 497 . 1 1 72 72 PHE H H 1 8.31 . . 1 . . . . . . . . 4173 1 498 . 1 1 72 72 PHE HA H 1 4.24 . . 1 . . . . . . . . 4173 1 499 . 1 1 72 72 PHE N N 15 117.20 . . 1 . . . . . . . . 4173 1 500 . 1 1 73 73 TYR H H 1 6.91 . . 1 . . . . . . . . 4173 1 501 . 1 1 73 73 TYR HA H 1 4.91 . . 1 . . . . . . . . 4173 1 502 . 1 1 73 73 TYR N N 15 117.20 . . 1 . . . . . . . . 4173 1 503 . 1 1 75 75 PHE H H 1 8.27 . . 1 . . . . . . . . 4173 1 504 . 1 1 75 75 PHE HA H 1 5.00 . . 1 . . . . . . . . 4173 1 505 . 1 1 75 75 PHE HB2 H 1 3.89 . . 2 . . . . . . . . 4173 1 506 . 1 1 75 75 PHE HB3 H 1 3.05 . . 2 . . . . . . . . 4173 1 507 . 1 1 75 75 PHE N N 15 121.10 . . 1 . . . . . . . . 4173 1 508 . 1 1 76 76 ASP H H 1 8.18 . . 1 . . . . . . . . 4173 1 509 . 1 1 76 76 ASP HA H 1 4.77 . . 1 . . . . . . . . 4173 1 510 . 1 1 76 76 ASP HB2 H 1 3.23 . . 2 . . . . . . . . 4173 1 511 . 1 1 76 76 ASP HB3 H 1 2.63 . . 2 . . . . . . . . 4173 1 512 . 1 1 76 76 ASP N N 15 117.60 . . 1 . . . . . . . . 4173 1 513 . 1 1 77 77 GLY H H 1 8.99 . . 1 . . . . . . . . 4173 1 514 . 1 1 77 77 GLY HA2 H 1 4.41 . . 1 . . . . . . . . 4173 1 515 . 1 1 77 77 GLY HA3 H 1 4.41 . . 1 . . . . . . . . 4173 1 516 . 1 1 77 77 GLY N N 15 110.40 . . 1 . . . . . . . . 4173 1 517 . 1 1 78 78 PRO HA H 1 3.92 . . 1 . . . . . . . . 4173 1 518 . 1 1 79 79 GLY H H 1 11.03 . . 1 . . . . . . . . 4173 1 519 . 1 1 79 79 GLY HA2 H 1 4.10 . . 2 . . . . . . . . 4173 1 520 . 1 1 79 79 GLY HA3 H 1 3.49 . . 2 . . . . . . . . 4173 1 521 . 1 1 79 79 GLY N N 15 119.50 . . 1 . . . . . . . . 4173 1 522 . 1 1 80 80 ASN HA H 1 4.10 . . 1 . . . . . . . . 4173 1 523 . 1 1 80 80 ASN HB2 H 1 3.45 . . 2 . . . . . . . . 4173 1 524 . 1 1 80 80 ASN HB3 H 1 3.26 . . 2 . . . . . . . . 4173 1 525 . 1 1 81 81 VAL H H 1 10.23 . . 1 . . . . . . . . 4173 1 526 . 1 1 81 81 VAL HA H 1 4.06 . . 1 . . . . . . . . 4173 1 527 . 1 1 81 81 VAL HB H 1 2.48 . . 1 . . . . . . . . 4173 1 528 . 1 1 81 81 VAL HG11 H 1 1.29 . . 2 . . . . . . . . 4173 1 529 . 1 1 81 81 VAL HG12 H 1 1.29 . . 2 . . . . . . . . 4173 1 530 . 1 1 81 81 VAL HG13 H 1 1.29 . . 2 . . . . . . . . 4173 1 531 . 1 1 81 81 VAL HG21 H 1 1.08 . . 2 . . . . . . . . 4173 1 532 . 1 1 81 81 VAL HG22 H 1 1.08 . . 2 . . . . . . . . 4173 1 533 . 1 1 81 81 VAL HG23 H 1 1.08 . . 2 . . . . . . . . 4173 1 534 . 1 1 81 81 VAL N N 15 126.90 . . 1 . . . . . . . . 4173 1 535 . 1 1 82 82 LEU H H 1 8.30 . . 1 . . . . . . . . 4173 1 536 . 1 1 82 82 LEU HA H 1 4.57 . . 1 . . . . . . . . 4173 1 537 . 1 1 82 82 LEU HB2 H 1 1.41 . . 1 . . . . . . . . 4173 1 538 . 1 1 82 82 LEU HB3 H 1 1.41 . . 1 . . . . . . . . 4173 1 539 . 1 1 82 82 LEU HG H 1 1.88 . . 1 . . . . . . . . 4173 1 540 . 1 1 82 82 LEU HD11 H 1 0.33 . . 2 . . . . . . . . 4173 1 541 . 1 1 82 82 LEU HD12 H 1 0.33 . . 2 . . . . . . . . 4173 1 542 . 1 1 82 82 LEU HD13 H 1 0.33 . . 2 . . . . . . . . 4173 1 543 . 1 1 82 82 LEU HD21 H 1 0.03 . . 2 . . . . . . . . 4173 1 544 . 1 1 82 82 LEU HD22 H 1 0.03 . . 2 . . . . . . . . 4173 1 545 . 1 1 82 82 LEU HD23 H 1 0.03 . . 2 . . . . . . . . 4173 1 546 . 1 1 82 82 LEU N N 15 127.60 . . 1 . . . . . . . . 4173 1 547 . 1 1 83 83 ALA H H 1 7.48 . . 1 . . . . . . . . 4173 1 548 . 1 1 83 83 ALA HA H 1 4.73 . . 1 . . . . . . . . 4173 1 549 . 1 1 83 83 ALA HB1 H 1 1.15 . . 1 . . . . . . . . 4173 1 550 . 1 1 83 83 ALA HB2 H 1 1.15 . . 1 . . . . . . . . 4173 1 551 . 1 1 83 83 ALA HB3 H 1 1.15 . . 1 . . . . . . . . 4173 1 552 . 1 1 83 83 ALA N N 15 114.20 . . 1 . . . . . . . . 4173 1 553 . 1 1 84 84 HIS H H 1 9.27 . . 1 . . . . . . . . 4173 1 554 . 1 1 84 84 HIS HA H 1 4.09 . . 1 . . . . . . . . 4173 1 555 . 1 1 84 84 HIS HB2 H 1 3.01 . . 2 . . . . . . . . 4173 1 556 . 1 1 84 84 HIS HB3 H 1 3.43 . . 2 . . . . . . . . 4173 1 557 . 1 1 84 84 HIS N N 15 117.10 . . 1 . . . . . . . . 4173 1 558 . 1 1 85 85 ALA H H 1 8.59 . . 1 . . . . . . . . 4173 1 559 . 1 1 85 85 ALA HA H 1 5.10 . . 1 . . . . . . . . 4173 1 560 . 1 1 85 85 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 4173 1 561 . 1 1 85 85 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 4173 1 562 . 1 1 85 85 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 4173 1 563 . 1 1 85 85 ALA N N 15 121.60 . . 1 . . . . . . . . 4173 1 564 . 1 1 86 86 TYR H H 1 8.05 . . 1 . . . . . . . . 4173 1 565 . 1 1 86 86 TYR HA H 1 4.25 . . 1 . . . . . . . . 4173 1 566 . 1 1 86 86 TYR HB2 H 1 2.91 . . 1 . . . . . . . . 4173 1 567 . 1 1 86 86 TYR HB3 H 1 2.91 . . 1 . . . . . . . . 4173 1 568 . 1 1 86 86 TYR HD1 H 1 6.92 . . 1 . . . . . . . . 4173 1 569 . 1 1 86 86 TYR HD2 H 1 6.92 . . 1 . . . . . . . . 4173 1 570 . 1 1 86 86 TYR HE1 H 1 6.26 . . 1 . . . . . . . . 4173 1 571 . 1 1 86 86 TYR HE2 H 1 6.26 . . 1 . . . . . . . . 4173 1 572 . 1 1 86 86 TYR N N 15 119.20 . . 1 . . . . . . . . 4173 1 573 . 1 1 87 87 ALA HA H 1 4.00 . . 1 . . . . . . . . 4173 1 574 . 1 1 87 87 ALA HB1 H 1 0.04 . . 1 . . . . . . . . 4173 1 575 . 1 1 87 87 ALA HB2 H 1 0.04 . . 1 . . . . . . . . 4173 1 576 . 1 1 87 87 ALA HB3 H 1 0.04 . . 1 . . . . . . . . 4173 1 577 . 1 1 88 88 PRO HA H 1 3.08 . . 1 . . . . . . . . 4173 1 578 . 1 1 89 89 GLY H H 1 5.55 . . 1 . . . . . . . . 4173 1 579 . 1 1 89 89 GLY HA2 H 1 3.48 . . 1 . . . . . . . . 4173 1 580 . 1 1 89 89 GLY HA3 H 1 3.48 . . 1 . . . . . . . . 4173 1 581 . 1 1 89 89 GLY N N 15 108.00 . . 1 . . . . . . . . 4173 1 582 . 1 1 90 90 PRO HA H 1 4.79 . . 1 . . . . . . . . 4173 1 583 . 1 1 91 91 GLY H H 1 8.81 . . 1 . . . . . . . . 4173 1 584 . 1 1 91 91 GLY HA2 H 1 4.06 . . 2 . . . . . . . . 4173 1 585 . 1 1 91 91 GLY HA3 H 1 3.91 . . 2 . . . . . . . . 4173 1 586 . 1 1 91 91 GLY N N 15 109.90 . . 1 . . . . . . . . 4173 1 587 . 1 1 92 92 ILE H H 1 8.93 . . 1 . . . . . . . . 4173 1 588 . 1 1 92 92 ILE HA H 1 4.26 . . 1 . . . . . . . . 4173 1 589 . 1 1 92 92 ILE HB H 1 1.59 . . 1 . . . . . . . . 4173 1 590 . 1 1 92 92 ILE N N 15 132.90 . . 1 . . . . . . . . 4173 1 591 . 1 1 93 93 ASN H H 1 7.22 . . 1 . . . . . . . . 4173 1 592 . 1 1 93 93 ASN HA H 1 4.20 . . 1 . . . . . . . . 4173 1 593 . 1 1 93 93 ASN HB2 H 1 2.64 . . 2 . . . . . . . . 4173 1 594 . 1 1 93 93 ASN HB3 H 1 2.43 . . 2 . . . . . . . . 4173 1 595 . 1 1 93 93 ASN N N 15 118.70 . . 1 . . . . . . . . 4173 1 596 . 1 1 94 94 GLY H H 1 7.75 . . 1 . . . . . . . . 4173 1 597 . 1 1 94 94 GLY HA2 H 1 4.61 . . 2 . . . . . . . . 4173 1 598 . 1 1 94 94 GLY HA3 H 1 4.11 . . 2 . . . . . . . . 4173 1 599 . 1 1 94 94 GLY N N 15 119.50 . . 1 . . . . . . . . 4173 1 600 . 1 1 95 95 ASP H H 1 7.98 . . 1 . . . . . . . . 4173 1 601 . 1 1 95 95 ASP HA H 1 4.81 . . 1 . . . . . . . . 4173 1 602 . 1 1 95 95 ASP HB2 H 1 3.16 . . 2 . . . . . . . . 4173 1 603 . 1 1 95 95 ASP HB3 H 1 2.93 . . 2 . . . . . . . . 4173 1 604 . 1 1 95 95 ASP N N 15 122.00 . . 1 . . . . . . . . 4173 1 605 . 1 1 96 96 ALA H H 1 8.21 . . 1 . . . . . . . . 4173 1 606 . 1 1 96 96 ALA HA H 1 4.98 . . 1 . . . . . . . . 4173 1 607 . 1 1 96 96 ALA HB1 H 1 1.14 . . 1 . . . . . . . . 4173 1 608 . 1 1 96 96 ALA HB2 H 1 1.14 . . 1 . . . . . . . . 4173 1 609 . 1 1 96 96 ALA HB3 H 1 1.14 . . 1 . . . . . . . . 4173 1 610 . 1 1 96 96 ALA N N 15 118.50 . . 1 . . . . . . . . 4173 1 611 . 1 1 97 97 HIS H H 1 9.34 . . 1 . . . . . . . . 4173 1 612 . 1 1 97 97 HIS HA H 1 5.78 . . 1 . . . . . . . . 4173 1 613 . 1 1 97 97 HIS HB2 H 1 3.22 . . 2 . . . . . . . . 4173 1 614 . 1 1 97 97 HIS HB3 H 1 2.67 . . 2 . . . . . . . . 4173 1 615 . 1 1 97 97 HIS N N 15 121.00 . . 1 . . . . . . . . 4173 1 616 . 1 1 98 98 PHE H H 1 8.90 . . 1 . . . . . . . . 4173 1 617 . 1 1 98 98 PHE HA H 1 4.34 . . 1 . . . . . . . . 4173 1 618 . 1 1 98 98 PHE HB2 H 1 1.91 . . 1 . . . . . . . . 4173 1 619 . 1 1 98 98 PHE HB3 H 1 1.91 . . 1 . . . . . . . . 4173 1 620 . 1 1 98 98 PHE HD1 H 1 6.66 . . 1 . . . . . . . . 4173 1 621 . 1 1 98 98 PHE HD2 H 1 6.66 . . 1 . . . . . . . . 4173 1 622 . 1 1 98 98 PHE HE1 H 1 6.37 . . 1 . . . . . . . . 4173 1 623 . 1 1 98 98 PHE HE2 H 1 6.37 . . 1 . . . . . . . . 4173 1 624 . 1 1 98 98 PHE N N 15 123.00 . . 1 . . . . . . . . 4173 1 625 . 1 1 99 99 ASP H H 1 8.15 . . 1 . . . . . . . . 4173 1 626 . 1 1 99 99 ASP HA H 1 4.42 . . 1 . . . . . . . . 4173 1 627 . 1 1 99 99 ASP HB2 H 1 3.08 . . 2 . . . . . . . . 4173 1 628 . 1 1 99 99 ASP HB3 H 1 0.65 . . 2 . . . . . . . . 4173 1 629 . 1 1 99 99 ASP N N 15 123.60 . . 1 . . . . . . . . 4173 1 630 . 1 1 100 100 ASP H H 1 9.95 . . 1 . . . . . . . . 4173 1 631 . 1 1 100 100 ASP HA H 1 5.59 . . 1 . . . . . . . . 4173 1 632 . 1 1 100 100 ASP HB2 H 1 2.93 . . 2 . . . . . . . . 4173 1 633 . 1 1 100 100 ASP HB3 H 1 2.50 . . 2 . . . . . . . . 4173 1 634 . 1 1 100 100 ASP N N 15 129.10 . . 1 . . . . . . . . 4173 1 635 . 1 1 101 101 ASP H H 1 9.37 . . 1 . . . . . . . . 4173 1 636 . 1 1 101 101 ASP HA H 1 5.05 . . 1 . . . . . . . . 4173 1 637 . 1 1 101 101 ASP HB2 H 1 2.67 . . 1 . . . . . . . . 4173 1 638 . 1 1 101 101 ASP HB3 H 1 2.67 . . 1 . . . . . . . . 4173 1 639 . 1 1 101 101 ASP N N 15 124.70 . . 1 . . . . . . . . 4173 1 640 . 1 1 102 102 GLU H H 1 7.30 . . 1 . . . . . . . . 4173 1 641 . 1 1 102 102 GLU HA H 1 4.54 . . 1 . . . . . . . . 4173 1 642 . 1 1 102 102 GLU N N 15 116.10 . . 1 . . . . . . . . 4173 1 643 . 1 1 103 103 GLN H H 1 8.41 . . 1 . . . . . . . . 4173 1 644 . 1 1 103 103 GLN HA H 1 4.42 . . 1 . . . . . . . . 4173 1 645 . 1 1 103 103 GLN HB2 H 1 1.96 . . 2 . . . . . . . . 4173 1 646 . 1 1 103 103 GLN HB3 H 1 1.73 . . 2 . . . . . . . . 4173 1 647 . 1 1 103 103 GLN HG2 H 1 2.22 . . 2 . . . . . . . . 4173 1 648 . 1 1 103 103 GLN HG3 H 1 2.13 . . 2 . . . . . . . . 4173 1 649 . 1 1 103 103 GLN N N 15 127.20 . . 1 . . . . . . . . 4173 1 650 . 1 1 104 104 TRP H H 1 9.63 . . 1 . . . . . . . . 4173 1 651 . 1 1 104 104 TRP HA H 1 5.16 . . 1 . . . . . . . . 4173 1 652 . 1 1 104 104 TRP HB2 H 1 3.10 . . 1 . . . . . . . . 4173 1 653 . 1 1 104 104 TRP HB3 H 1 3.10 . . 1 . . . . . . . . 4173 1 654 . 1 1 104 104 TRP HD1 H 1 7.56 . . 1 . . . . . . . . 4173 1 655 . 1 1 104 104 TRP HZ2 H 1 7.98 . . 1 . . . . . . . . 4173 1 656 . 1 1 104 104 TRP N N 15 132.00 . . 1 . . . . . . . . 4173 1 657 . 1 1 105 105 THR H H 1 8.81 . . 1 . . . . . . . . 4173 1 658 . 1 1 105 105 THR HA H 1 4.97 . . 1 . . . . . . . . 4173 1 659 . 1 1 105 105 THR HB H 1 4.54 . . 1 . . . . . . . . 4173 1 660 . 1 1 105 105 THR HG21 H 1 1.07 . . 1 . . . . . . . . 4173 1 661 . 1 1 105 105 THR HG22 H 1 1.07 . . 1 . . . . . . . . 4173 1 662 . 1 1 105 105 THR HG23 H 1 1.07 . . 1 . . . . . . . . 4173 1 663 . 1 1 105 105 THR N N 15 111.20 . . 1 . . . . . . . . 4173 1 664 . 1 1 106 106 LYS H H 1 9.08 . . 1 . . . . . . . . 4173 1 665 . 1 1 106 106 LYS HA H 1 4.61 . . 1 . . . . . . . . 4173 1 666 . 1 1 106 106 LYS HB2 H 1 1.99 . . 2 . . . . . . . . 4173 1 667 . 1 1 106 106 LYS HB3 H 1 1.83 . . 2 . . . . . . . . 4173 1 668 . 1 1 106 106 LYS HG2 H 1 1.54 . . 1 . . . . . . . . 4173 1 669 . 1 1 106 106 LYS HG3 H 1 1.54 . . 1 . . . . . . . . 4173 1 670 . 1 1 106 106 LYS HD2 H 1 1.76 . . 2 . . . . . . . . 4173 1 671 . 1 1 106 106 LYS HD3 H 1 1.65 . . 2 . . . . . . . . 4173 1 672 . 1 1 106 106 LYS HE2 H 1 3.02 . . 1 . . . . . . . . 4173 1 673 . 1 1 106 106 LYS HE3 H 1 3.02 . . 1 . . . . . . . . 4173 1 674 . 1 1 106 106 LYS N N 15 120.20 . . 1 . . . . . . . . 4173 1 675 . 1 1 107 107 ASP H H 1 7.57 . . 1 . . . . . . . . 4173 1 676 . 1 1 107 107 ASP HA H 1 4.96 . . 1 . . . . . . . . 4173 1 677 . 1 1 107 107 ASP HB2 H 1 3.49 . . 2 . . . . . . . . 4173 1 678 . 1 1 107 107 ASP HB3 H 1 2.76 . . 2 . . . . . . . . 4173 1 679 . 1 1 107 107 ASP N N 15 121.10 . . 1 . . . . . . . . 4173 1 680 . 1 1 108 108 THR HA H 1 4.69 . . 1 . . . . . . . . 4173 1 681 . 1 1 108 108 THR HB H 1 4.97 . . 1 . . . . . . . . 4173 1 682 . 1 1 108 108 THR HG21 H 1 1.32 . . 1 . . . . . . . . 4173 1 683 . 1 1 108 108 THR HG22 H 1 1.32 . . 1 . . . . . . . . 4173 1 684 . 1 1 108 108 THR HG23 H 1 1.32 . . 1 . . . . . . . . 4173 1 685 . 1 1 109 109 THR H H 1 8.30 . . 1 . . . . . . . . 4173 1 686 . 1 1 109 109 THR HA H 1 4.26 . . 1 . . . . . . . . 4173 1 687 . 1 1 109 109 THR HB H 1 4.23 . . 1 . . . . . . . . 4173 1 688 . 1 1 109 109 THR HG21 H 1 1.32 . . 1 . . . . . . . . 4173 1 689 . 1 1 109 109 THR HG22 H 1 1.32 . . 1 . . . . . . . . 4173 1 690 . 1 1 109 109 THR HG23 H 1 1.32 . . 1 . . . . . . . . 4173 1 691 . 1 1 109 109 THR N N 15 115.60 . . 1 . . . . . . . . 4173 1 692 . 1 1 110 110 GLY H H 1 7.38 . . 1 . . . . . . . . 4173 1 693 . 1 1 110 110 GLY HA2 H 1 4.30 . . 2 . . . . . . . . 4173 1 694 . 1 1 110 110 GLY HA3 H 1 3.55 . . 2 . . . . . . . . 4173 1 695 . 1 1 110 110 GLY N N 15 112.20 . . 1 . . . . . . . . 4173 1 696 . 1 1 111 111 THR H H 1 8.55 . . 1 . . . . . . . . 4173 1 697 . 1 1 111 111 THR HA H 1 3.76 . . 1 . . . . . . . . 4173 1 698 . 1 1 111 111 THR HB H 1 2.81 . . 1 . . . . . . . . 4173 1 699 . 1 1 111 111 THR HG21 H 1 0.28 . . 1 . . . . . . . . 4173 1 700 . 1 1 111 111 THR HG22 H 1 0.28 . . 1 . . . . . . . . 4173 1 701 . 1 1 111 111 THR HG23 H 1 0.28 . . 1 . . . . . . . . 4173 1 702 . 1 1 111 111 THR N N 15 124.10 . . 1 . . . . . . . . 4173 1 703 . 1 1 112 112 ASN H H 1 8.49 . . 1 . . . . . . . . 4173 1 704 . 1 1 112 112 ASN HA H 1 4.85 . . 1 . . . . . . . . 4173 1 705 . 1 1 112 112 ASN HB2 H 1 2.92 . . 2 . . . . . . . . 4173 1 706 . 1 1 112 112 ASN HB3 H 1 2.64 . . 2 . . . . . . . . 4173 1 707 . 1 1 112 112 ASN N N 15 127.50 . . 1 . . . . . . . . 4173 1 708 . 1 1 113 113 LEU H H 1 8.14 . . 1 . . . . . . . . 4173 1 709 . 1 1 113 113 LEU HA H 1 4.63 . . 1 . . . . . . . . 4173 1 710 . 1 1 113 113 LEU HB2 H 1 1.87 . . 2 . . . . . . . . 4173 1 711 . 1 1 113 113 LEU HB3 H 1 1.52 . . 2 . . . . . . . . 4173 1 712 . 1 1 113 113 LEU HG H 1 1.18 . . 1 . . . . . . . . 4173 1 713 . 1 1 113 113 LEU HD11 H 1 0.74 . . 2 . . . . . . . . 4173 1 714 . 1 1 113 113 LEU HD12 H 1 0.74 . . 2 . . . . . . . . 4173 1 715 . 1 1 113 113 LEU HD13 H 1 0.74 . . 2 . . . . . . . . 4173 1 716 . 1 1 113 113 LEU HD21 H 1 -0.06 . . 2 . . . . . . . . 4173 1 717 . 1 1 113 113 LEU HD22 H 1 -0.06 . . 2 . . . . . . . . 4173 1 718 . 1 1 113 113 LEU HD23 H 1 -0.06 . . 2 . . . . . . . . 4173 1 719 . 1 1 113 113 LEU N N 15 128.80 . . 1 . . . . . . . . 4173 1 720 . 1 1 114 114 PHE H H 1 8.44 . . 1 . . . . . . . . 4173 1 721 . 1 1 114 114 PHE HA H 1 4.08 . . 1 . . . . . . . . 4173 1 722 . 1 1 114 114 PHE HB2 H 1 3.44 . . 2 . . . . . . . . 4173 1 723 . 1 1 114 114 PHE HB3 H 1 3.28 . . 2 . . . . . . . . 4173 1 724 . 1 1 114 114 PHE N N 15 119.50 . . 1 . . . . . . . . 4173 1 725 . 1 1 115 115 LEU H H 1 8.76 . . 1 . . . . . . . . 4173 1 726 . 1 1 115 115 LEU HA H 1 3.18 . . 1 . . . . . . . . 4173 1 727 . 1 1 115 115 LEU HB2 H 1 1.73 . . 2 . . . . . . . . 4173 1 728 . 1 1 115 115 LEU HB3 H 1 1.60 . . 2 . . . . . . . . 4173 1 729 . 1 1 115 115 LEU HG H 1 1.76 . . 1 . . . . . . . . 4173 1 730 . 1 1 115 115 LEU HD11 H 1 0.88 . . 2 . . . . . . . . 4173 1 731 . 1 1 115 115 LEU HD12 H 1 0.88 . . 2 . . . . . . . . 4173 1 732 . 1 1 115 115 LEU HD13 H 1 0.88 . . 2 . . . . . . . . 4173 1 733 . 1 1 115 115 LEU HD21 H 1 0.66 . . 2 . . . . . . . . 4173 1 734 . 1 1 115 115 LEU HD22 H 1 0.66 . . 2 . . . . . . . . 4173 1 735 . 1 1 115 115 LEU HD23 H 1 0.66 . . 2 . . . . . . . . 4173 1 736 . 1 1 115 115 LEU N N 15 120.20 . . 1 . . . . . . . . 4173 1 737 . 1 1 116 116 VAL H H 1 7.36 . . 1 . . . . . . . . 4173 1 738 . 1 1 116 116 VAL HA H 1 4.11 . . 1 . . . . . . . . 4173 1 739 . 1 1 116 116 VAL HB H 1 2.38 . . 1 . . . . . . . . 4173 1 740 . 1 1 116 116 VAL HG11 H 1 1.23 . . 2 . . . . . . . . 4173 1 741 . 1 1 116 116 VAL HG12 H 1 1.23 . . 2 . . . . . . . . 4173 1 742 . 1 1 116 116 VAL HG13 H 1 1.23 . . 2 . . . . . . . . 4173 1 743 . 1 1 116 116 VAL HG21 H 1 0.95 . . 2 . . . . . . . . 4173 1 744 . 1 1 116 116 VAL HG22 H 1 0.95 . . 2 . . . . . . . . 4173 1 745 . 1 1 116 116 VAL HG23 H 1 0.95 . . 2 . . . . . . . . 4173 1 746 . 1 1 116 116 VAL N N 15 115.10 . . 1 . . . . . . . . 4173 1 747 . 1 1 117 117 ALA H H 1 9.59 . . 1 . . . . . . . . 4173 1 748 . 1 1 117 117 ALA HA H 1 4.18 . . 1 . . . . . . . . 4173 1 749 . 1 1 117 117 ALA HB1 H 1 1.25 . . 1 . . . . . . . . 4173 1 750 . 1 1 117 117 ALA HB2 H 1 1.25 . . 1 . . . . . . . . 4173 1 751 . 1 1 117 117 ALA HB3 H 1 1.25 . . 1 . . . . . . . . 4173 1 752 . 1 1 117 117 ALA N N 15 122.70 . . 1 . . . . . . . . 4173 1 753 . 1 1 118 118 ALA H H 1 8.96 . . 1 . . . . . . . . 4173 1 754 . 1 1 118 118 ALA HA H 1 4.07 . . 1 . . . . . . . . 4173 1 755 . 1 1 118 118 ALA HB1 H 1 1.12 . . 1 . . . . . . . . 4173 1 756 . 1 1 118 118 ALA HB2 H 1 1.12 . . 1 . . . . . . . . 4173 1 757 . 1 1 118 118 ALA HB3 H 1 1.12 . . 1 . . . . . . . . 4173 1 758 . 1 1 118 118 ALA N N 15 121.00 . . 1 . . . . . . . . 4173 1 759 . 1 1 119 119 HIS H H 1 7.74 . . 1 . . . . . . . . 4173 1 760 . 1 1 119 119 HIS HA H 1 4.57 . . 1 . . . . . . . . 4173 1 761 . 1 1 119 119 HIS N N 15 119.90 . . 1 . . . . . . . . 4173 1 762 . 1 1 120 120 GLU H H 1 9.30 . . 1 . . . . . . . . 4173 1 763 . 1 1 120 120 GLU HA H 1 4.10 . . 1 . . . . . . . . 4173 1 764 . 1 1 120 120 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 4173 1 765 . 1 1 120 120 GLU HB3 H 1 2.08 . . 1 . . . . . . . . 4173 1 766 . 1 1 120 120 GLU N N 15 117.30 . . 1 . . . . . . . . 4173 1 767 . 1 1 121 121 ILE H H 1 9.08 . . 1 . . . . . . . . 4173 1 768 . 1 1 121 121 ILE HA H 1 3.88 . . 1 . . . . . . . . 4173 1 769 . 1 1 121 121 ILE HB H 1 2.03 . . 1 . . . . . . . . 4173 1 770 . 1 1 121 121 ILE HG12 H 1 1.61 . . 2 . . . . . . . . 4173 1 771 . 1 1 121 121 ILE HG13 H 1 1.28 . . 2 . . . . . . . . 4173 1 772 . 1 1 121 121 ILE HG21 H 1 0.65 . . 1 . . . . . . . . 4173 1 773 . 1 1 121 121 ILE HG22 H 1 0.65 . . 1 . . . . . . . . 4173 1 774 . 1 1 121 121 ILE HG23 H 1 0.65 . . 1 . . . . . . . . 4173 1 775 . 1 1 121 121 ILE HD11 H 1 0.56 . . 1 . . . . . . . . 4173 1 776 . 1 1 121 121 ILE HD12 H 1 0.56 . . 1 . . . . . . . . 4173 1 777 . 1 1 121 121 ILE HD13 H 1 0.56 . . 1 . . . . . . . . 4173 1 778 . 1 1 121 121 ILE N N 15 118.10 . . 1 . . . . . . . . 4173 1 779 . 1 1 122 122 GLY H H 1 7.60 . . 1 . . . . . . . . 4173 1 780 . 1 1 122 122 GLY HA2 H 1 4.08 . . 2 . . . . . . . . 4173 1 781 . 1 1 122 122 GLY HA3 H 1 2.45 . . 2 . . . . . . . . 4173 1 782 . 1 1 122 122 GLY N N 15 108.60 . . 1 . . . . . . . . 4173 1 783 . 1 1 123 123 HIS H H 1 7.27 . . 1 . . . . . . . . 4173 1 784 . 1 1 123 123 HIS HA H 1 5.71 . . 1 . . . . . . . . 4173 1 785 . 1 1 123 123 HIS HB2 H 1 4.15 . . 2 . . . . . . . . 4173 1 786 . 1 1 123 123 HIS HB3 H 1 2.75 . . 2 . . . . . . . . 4173 1 787 . 1 1 123 123 HIS N N 15 120.00 . . 1 . . . . . . . . 4173 1 788 . 1 1 124 124 SER H H 1 8.61 . . 1 . . . . . . . . 4173 1 789 . 1 1 124 124 SER HA H 1 4.75 . . 1 . . . . . . . . 4173 1 790 . 1 1 124 124 SER HB2 H 1 3.95 . . 2 . . . . . . . . 4173 1 791 . 1 1 124 124 SER HB3 H 1 3.91 . . 2 . . . . . . . . 4173 1 792 . 1 1 124 124 SER N N 15 118.70 . . 1 . . . . . . . . 4173 1 793 . 1 1 125 125 LEU H H 1 7.81 . . 1 . . . . . . . . 4173 1 794 . 1 1 125 125 LEU HA H 1 4.65 . . 1 . . . . . . . . 4173 1 795 . 1 1 125 125 LEU HB2 H 1 1.68 . . 1 . . . . . . . . 4173 1 796 . 1 1 125 125 LEU HB3 H 1 1.68 . . 1 . . . . . . . . 4173 1 797 . 1 1 125 125 LEU HG H 1 1.95 . . 1 . . . . . . . . 4173 1 798 . 1 1 125 125 LEU HD11 H 1 0.82 . . 2 . . . . . . . . 4173 1 799 . 1 1 125 125 LEU HD12 H 1 0.82 . . 2 . . . . . . . . 4173 1 800 . 1 1 125 125 LEU HD13 H 1 0.82 . . 2 . . . . . . . . 4173 1 801 . 1 1 125 125 LEU HD21 H 1 0.39 . . 2 . . . . . . . . 4173 1 802 . 1 1 125 125 LEU HD22 H 1 0.39 . . 2 . . . . . . . . 4173 1 803 . 1 1 125 125 LEU HD23 H 1 0.39 . . 2 . . . . . . . . 4173 1 804 . 1 1 125 125 LEU N N 15 114.00 . . 1 . . . . . . . . 4173 1 805 . 1 1 126 126 GLY H H 1 8.61 . . 1 . . . . . . . . 4173 1 806 . 1 1 126 126 GLY HA2 H 1 5.01 . . 2 . . . . . . . . 4173 1 807 . 1 1 126 126 GLY HA3 H 1 3.55 . . 2 . . . . . . . . 4173 1 808 . 1 1 126 126 GLY N N 15 108.30 . . 1 . . . . . . . . 4173 1 809 . 1 1 127 127 LEU H H 1 8.95 . . 1 . . . . . . . . 4173 1 810 . 1 1 127 127 LEU HA H 1 4.89 . . 1 . . . . . . . . 4173 1 811 . 1 1 127 127 LEU HB2 H 1 1.53 . . 1 . . . . . . . . 4173 1 812 . 1 1 127 127 LEU HB3 H 1 1.53 . . 1 . . . . . . . . 4173 1 813 . 1 1 127 127 LEU HG H 1 1.46 . . 1 . . . . . . . . 4173 1 814 . 1 1 127 127 LEU HD11 H 1 1.03 . . 2 . . . . . . . . 4173 1 815 . 1 1 127 127 LEU HD12 H 1 1.03 . . 2 . . . . . . . . 4173 1 816 . 1 1 127 127 LEU HD13 H 1 1.03 . . 2 . . . . . . . . 4173 1 817 . 1 1 127 127 LEU HD21 H 1 0.69 . . 2 . . . . . . . . 4173 1 818 . 1 1 127 127 LEU HD22 H 1 0.69 . . 2 . . . . . . . . 4173 1 819 . 1 1 127 127 LEU HD23 H 1 0.69 . . 2 . . . . . . . . 4173 1 820 . 1 1 127 127 LEU N N 15 121.60 . . 1 . . . . . . . . 4173 1 821 . 1 1 128 128 PHE H H 1 8.90 . . 1 . . . . . . . . 4173 1 822 . 1 1 128 128 PHE N N 15 124.90 . . 1 . . . . . . . . 4173 1 823 . 1 1 129 129 HIS H H 1 5.30 . . 1 . . . . . . . . 4173 1 824 . 1 1 129 129 HIS HA H 1 5.00 . . 1 . . . . . . . . 4173 1 825 . 1 1 130 130 SER H H 1 6.65 . . 1 . . . . . . . . 4173 1 826 . 1 1 130 130 SER HA H 1 4.52 . . 1 . . . . . . . . 4173 1 827 . 1 1 130 130 SER HB2 H 1 4.23 . . 2 . . . . . . . . 4173 1 828 . 1 1 130 130 SER HB3 H 1 4.17 . . 2 . . . . . . . . 4173 1 829 . 1 1 130 130 SER N N 15 115.80 . . 1 . . . . . . . . 4173 1 830 . 1 1 131 131 ALA H H 1 8.58 . . 1 . . . . . . . . 4173 1 831 . 1 1 131 131 ALA HA H 1 4.67 . . 1 . . . . . . . . 4173 1 832 . 1 1 131 131 ALA HB1 H 1 1.50 . . 1 . . . . . . . . 4173 1 833 . 1 1 131 131 ALA HB2 H 1 1.50 . . 1 . . . . . . . . 4173 1 834 . 1 1 131 131 ALA HB3 H 1 1.50 . . 1 . . . . . . . . 4173 1 835 . 1 1 131 131 ALA N N 15 127.00 . . 1 . . . . . . . . 4173 1 836 . 1 1 132 132 ASN H H 1 8.85 . . 1 . . . . . . . . 4173 1 837 . 1 1 132 132 ASN HA H 1 4.69 . . 1 . . . . . . . . 4173 1 838 . 1 1 132 132 ASN HB2 H 1 2.93 . . 2 . . . . . . . . 4173 1 839 . 1 1 132 132 ASN HB3 H 1 2.57 . . 2 . . . . . . . . 4173 1 840 . 1 1 132 132 ASN N N 15 121.20 . . 1 . . . . . . . . 4173 1 841 . 1 1 133 133 THR H H 1 8.05 . . 1 . . . . . . . . 4173 1 842 . 1 1 133 133 THR HA H 1 2.49 . . 1 . . . . . . . . 4173 1 843 . 1 1 133 133 THR HB H 1 3.84 . . 1 . . . . . . . . 4173 1 844 . 1 1 133 133 THR HG21 H 1 0.90 . . 1 . . . . . . . . 4173 1 845 . 1 1 133 133 THR HG22 H 1 0.90 . . 1 . . . . . . . . 4173 1 846 . 1 1 133 133 THR HG23 H 1 0.90 . . 1 . . . . . . . . 4173 1 847 . 1 1 133 133 THR N N 15 117.10 . . 1 . . . . . . . . 4173 1 848 . 1 1 134 134 GLU H H 1 8.95 . . 1 . . . . . . . . 4173 1 849 . 1 1 134 134 GLU HA H 1 4.38 . . 1 . . . . . . . . 4173 1 850 . 1 1 134 134 GLU HB2 H 1 2.14 . . 2 . . . . . . . . 4173 1 851 . 1 1 134 134 GLU HB3 H 1 2.07 . . 2 . . . . . . . . 4173 1 852 . 1 1 134 134 GLU N N 15 120.50 . . 1 . . . . . . . . 4173 1 853 . 1 1 135 135 ALA H H 1 7.83 . . 1 . . . . . . . . 4173 1 854 . 1 1 135 135 ALA HA H 1 4.63 . . 1 . . . . . . . . 4173 1 855 . 1 1 135 135 ALA HB1 H 1 1.83 . . 1 . . . . . . . . 4173 1 856 . 1 1 135 135 ALA HB2 H 1 1.83 . . 1 . . . . . . . . 4173 1 857 . 1 1 135 135 ALA HB3 H 1 1.83 . . 1 . . . . . . . . 4173 1 858 . 1 1 135 135 ALA N N 15 124.60 . . 1 . . . . . . . . 4173 1 859 . 1 1 136 136 LEU H H 1 11.58 . . 1 . . . . . . . . 4173 1 860 . 1 1 136 136 LEU HA H 1 4.59 . . 1 . . . . . . . . 4173 1 861 . 1 1 136 136 LEU HB2 H 1 1.84 . . 2 . . . . . . . . 4173 1 862 . 1 1 136 136 LEU HB3 H 1 2.00 . . 2 . . . . . . . . 4173 1 863 . 1 1 136 136 LEU HG H 1 1.39 . . 1 . . . . . . . . 4173 1 864 . 1 1 136 136 LEU HD11 H 1 0.97 . . 1 . . . . . . . . 4173 1 865 . 1 1 136 136 LEU HD12 H 1 0.97 . . 1 . . . . . . . . 4173 1 866 . 1 1 136 136 LEU HD13 H 1 0.97 . . 1 . . . . . . . . 4173 1 867 . 1 1 136 136 LEU HD21 H 1 0.97 . . 1 . . . . . . . . 4173 1 868 . 1 1 136 136 LEU HD22 H 1 0.97 . . 1 . . . . . . . . 4173 1 869 . 1 1 136 136 LEU HD23 H 1 0.97 . . 1 . . . . . . . . 4173 1 870 . 1 1 136 136 LEU N N 15 132.70 . . 1 . . . . . . . . 4173 1 871 . 1 1 137 137 MET H H 1 8.05 . . 1 . . . . . . . . 4173 1 872 . 1 1 137 137 MET HA H 1 4.61 . . 1 . . . . . . . . 4173 1 873 . 1 1 137 137 MET HB2 H 1 2.69 . . 1 . . . . . . . . 4173 1 874 . 1 1 137 137 MET HB3 H 1 2.69 . . 1 . . . . . . . . 4173 1 875 . 1 1 137 137 MET HE1 H 1 0.62 . . 1 . . . . . . . . 4173 1 876 . 1 1 137 137 MET HE2 H 1 0.62 . . 1 . . . . . . . . 4173 1 877 . 1 1 137 137 MET HE3 H 1 0.62 . . 1 . . . . . . . . 4173 1 878 . 1 1 137 137 MET N N 15 111.20 . . 1 . . . . . . . . 4173 1 879 . 1 1 138 138 TYR H H 1 8.17 . . 1 . . . . . . . . 4173 1 880 . 1 1 138 138 TYR HA H 1 4.80 . . 1 . . . . . . . . 4173 1 881 . 1 1 138 138 TYR N N 15 128.80 . . 1 . . . . . . . . 4173 1 882 . 1 1 139 139 PRO HA H 1 3.63 . . 1 . . . . . . . . 4173 1 883 . 1 1 139 139 PRO HB2 H 1 1.60 . . 2 . . . . . . . . 4173 1 884 . 1 1 139 139 PRO HB3 H 1 0.87 . . 2 . . . . . . . . 4173 1 885 . 1 1 140 140 LEU H H 1 7.60 . . 1 . . . . . . . . 4173 1 886 . 1 1 140 140 LEU HA H 1 4.65 . . 1 . . . . . . . . 4173 1 887 . 1 1 140 140 LEU HB2 H 1 1.59 . . 2 . . . . . . . . 4173 1 888 . 1 1 140 140 LEU HB3 H 1 1.40 . . 2 . . . . . . . . 4173 1 889 . 1 1 140 140 LEU N N 15 122.30 . . 1 . . . . . . . . 4173 1 890 . 1 1 141 141 TYR H H 1 9.07 . . 1 . . . . . . . . 4173 1 891 . 1 1 141 141 TYR HA H 1 4.61 . . 1 . . . . . . . . 4173 1 892 . 1 1 141 141 TYR HB2 H 1 2.92 . . 2 . . . . . . . . 4173 1 893 . 1 1 141 141 TYR HB3 H 1 2.46 . . 2 . . . . . . . . 4173 1 894 . 1 1 141 141 TYR N N 15 127.20 . . 1 . . . . . . . . 4173 1 895 . 1 1 142 142 HIS H H 1 8.28 . . 1 . . . . . . . . 4173 1 896 . 1 1 142 142 HIS HA H 1 4.83 . . 1 . . . . . . . . 4173 1 897 . 1 1 142 142 HIS N N 15 128.50 . . 1 . . . . . . . . 4173 1 898 . 1 1 143 143 SER H H 1 7.62 . . 1 . . . . . . . . 4173 1 899 . 1 1 143 143 SER HA H 1 4.14 . . 1 . . . . . . . . 4173 1 900 . 1 1 143 143 SER HB2 H 1 3.96 . . 1 . . . . . . . . 4173 1 901 . 1 1 143 143 SER HB3 H 1 3.96 . . 1 . . . . . . . . 4173 1 902 . 1 1 143 143 SER N N 15 118.40 . . 1 . . . . . . . . 4173 1 903 . 1 1 144 144 LEU H H 1 7.76 . . 1 . . . . . . . . 4173 1 904 . 1 1 144 144 LEU HA H 1 4.69 . . 1 . . . . . . . . 4173 1 905 . 1 1 144 144 LEU HB2 H 1 1.51 . . 1 . . . . . . . . 4173 1 906 . 1 1 144 144 LEU HB3 H 1 1.51 . . 1 . . . . . . . . 4173 1 907 . 1 1 144 144 LEU N N 15 123.30 . . 1 . . . . . . . . 4173 1 908 . 1 1 145 145 THR H H 1 8.01 . . 1 . . . . . . . . 4173 1 909 . 1 1 145 145 THR HA H 1 4.23 . . 1 . . . . . . . . 4173 1 910 . 1 1 145 145 THR HB H 1 4.08 . . 1 . . . . . . . . 4173 1 911 . 1 1 145 145 THR HG21 H 1 1.25 . . 1 . . . . . . . . 4173 1 912 . 1 1 145 145 THR HG22 H 1 1.25 . . 1 . . . . . . . . 4173 1 913 . 1 1 145 145 THR HG23 H 1 1.25 . . 1 . . . . . . . . 4173 1 914 . 1 1 145 145 THR N N 15 120.20 . . 1 . . . . . . . . 4173 1 915 . 1 1 146 146 ASP H H 1 7.63 . . 1 . . . . . . . . 4173 1 916 . 1 1 146 146 ASP HA H 1 4.85 . . 1 . . . . . . . . 4173 1 917 . 1 1 146 146 ASP HB2 H 1 2.85 . . 2 . . . . . . . . 4173 1 918 . 1 1 146 146 ASP HB3 H 1 2.65 . . 2 . . . . . . . . 4173 1 919 . 1 1 146 146 ASP N N 15 122.40 . . 1 . . . . . . . . 4173 1 920 . 1 1 147 147 LEU H H 1 8.87 . . 1 . . . . . . . . 4173 1 921 . 1 1 147 147 LEU HA H 1 4.19 . . 1 . . . . . . . . 4173 1 922 . 1 1 147 147 LEU HB2 H 1 1.79 . . 2 . . . . . . . . 4173 1 923 . 1 1 147 147 LEU HB3 H 1 1.64 . . 2 . . . . . . . . 4173 1 924 . 1 1 147 147 LEU HG H 1 1.81 . . 1 . . . . . . . . 4173 1 925 . 1 1 147 147 LEU HD11 H 1 1.05 . . 2 . . . . . . . . 4173 1 926 . 1 1 147 147 LEU HD12 H 1 1.05 . . 2 . . . . . . . . 4173 1 927 . 1 1 147 147 LEU HD13 H 1 1.05 . . 2 . . . . . . . . 4173 1 928 . 1 1 147 147 LEU HD21 H 1 0.97 . . 2 . . . . . . . . 4173 1 929 . 1 1 147 147 LEU HD22 H 1 0.97 . . 2 . . . . . . . . 4173 1 930 . 1 1 147 147 LEU HD23 H 1 0.97 . . 2 . . . . . . . . 4173 1 931 . 1 1 147 147 LEU N N 15 126.80 . . 1 . . . . . . . . 4173 1 932 . 1 1 148 148 THR H H 1 8.48 . . 1 . . . . . . . . 4173 1 933 . 1 1 148 148 THR HA H 1 4.20 . . 1 . . . . . . . . 4173 1 934 . 1 1 148 148 THR HB H 1 4.30 . . 1 . . . . . . . . 4173 1 935 . 1 1 148 148 THR HG21 H 1 1.33 . . 1 . . . . . . . . 4173 1 936 . 1 1 148 148 THR HG22 H 1 1.33 . . 1 . . . . . . . . 4173 1 937 . 1 1 148 148 THR HG23 H 1 1.33 . . 1 . . . . . . . . 4173 1 938 . 1 1 148 148 THR N N 15 111.90 . . 1 . . . . . . . . 4173 1 939 . 1 1 149 149 ARG H H 1 7.48 . . 1 . . . . . . . . 4173 1 940 . 1 1 149 149 ARG HA H 1 4.50 . . 1 . . . . . . . . 4173 1 941 . 1 1 149 149 ARG HB2 H 1 2.06 . . 2 . . . . . . . . 4173 1 942 . 1 1 149 149 ARG HB3 H 1 1.64 . . 2 . . . . . . . . 4173 1 943 . 1 1 149 149 ARG HG2 H 1 1.66 . . 2 . . . . . . . . 4173 1 944 . 1 1 149 149 ARG HG3 H 1 1.54 . . 2 . . . . . . . . 4173 1 945 . 1 1 149 149 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 4173 1 946 . 1 1 149 149 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 4173 1 947 . 1 1 149 149 ARG N N 15 120.00 . . 1 . . . . . . . . 4173 1 948 . 1 1 150 150 PHE H H 1 7.39 . . 1 . . . . . . . . 4173 1 949 . 1 1 150 150 PHE HA H 1 4.27 . . 1 . . . . . . . . 4173 1 950 . 1 1 150 150 PHE HB2 H 1 3.20 . . 2 . . . . . . . . 4173 1 951 . 1 1 150 150 PHE HB3 H 1 2.96 . . 2 . . . . . . . . 4173 1 952 . 1 1 150 150 PHE N N 15 121.40 . . 1 . . . . . . . . 4173 1 953 . 1 1 151 151 ARG H H 1 7.08 . . 1 . . . . . . . . 4173 1 954 . 1 1 151 151 ARG HA H 1 4.02 . . 1 . . . . . . . . 4173 1 955 . 1 1 151 151 ARG HB2 H 1 1.74 . . 2 . . . . . . . . 4173 1 956 . 1 1 151 151 ARG HB3 H 1 1.52 . . 2 . . . . . . . . 4173 1 957 . 1 1 151 151 ARG HG2 H 1 1.52 . . 2 . . . . . . . . 4173 1 958 . 1 1 151 151 ARG HG3 H 1 1.44 . . 2 . . . . . . . . 4173 1 959 . 1 1 151 151 ARG HD2 H 1 3.15 . . 1 . . . . . . . . 4173 1 960 . 1 1 151 151 ARG HD3 H 1 3.15 . . 1 . . . . . . . . 4173 1 961 . 1 1 151 151 ARG N N 15 126.90 . . 1 . . . . . . . . 4173 1 962 . 1 1 152 152 LEU H H 1 8.46 . . 1 . . . . . . . . 4173 1 963 . 1 1 152 152 LEU HA H 1 3.91 . . 1 . . . . . . . . 4173 1 964 . 1 1 152 152 LEU HB2 H 1 1.44 . . 1 . . . . . . . . 4173 1 965 . 1 1 152 152 LEU HB3 H 1 1.44 . . 1 . . . . . . . . 4173 1 966 . 1 1 152 152 LEU HG H 1 1.43 . . 1 . . . . . . . . 4173 1 967 . 1 1 152 152 LEU HD11 H 1 0.21 . . 2 . . . . . . . . 4173 1 968 . 1 1 152 152 LEU HD12 H 1 0.21 . . 2 . . . . . . . . 4173 1 969 . 1 1 152 152 LEU HD13 H 1 0.21 . . 2 . . . . . . . . 4173 1 970 . 1 1 152 152 LEU HD21 H 1 0.31 . . 2 . . . . . . . . 4173 1 971 . 1 1 152 152 LEU HD22 H 1 0.31 . . 2 . . . . . . . . 4173 1 972 . 1 1 152 152 LEU HD23 H 1 0.31 . . 2 . . . . . . . . 4173 1 973 . 1 1 152 152 LEU N N 15 122.60 . . 1 . . . . . . . . 4173 1 974 . 1 1 153 153 SER H H 1 8.34 . . 1 . . . . . . . . 4173 1 975 . 1 1 153 153 SER HA H 1 4.57 . . 1 . . . . . . . . 4173 1 976 . 1 1 153 153 SER HB2 H 1 4.14 . . 2 . . . . . . . . 4173 1 977 . 1 1 153 153 SER HB3 H 1 4.30 . . 2 . . . . . . . . 4173 1 978 . 1 1 153 153 SER N N 15 118.40 . . 1 . . . . . . . . 4173 1 979 . 1 1 154 154 GLN H H 1 9.06 . . 1 . . . . . . . . 4173 1 980 . 1 1 154 154 GLN HA H 1 3.95 . . 1 . . . . . . . . 4173 1 981 . 1 1 154 154 GLN HB2 H 1 2.11 . . 2 . . . . . . . . 4173 1 982 . 1 1 154 154 GLN HB3 H 1 2.18 . . 2 . . . . . . . . 4173 1 983 . 1 1 154 154 GLN HG2 H 1 2.50 . . 2 . . . . . . . . 4173 1 984 . 1 1 154 154 GLN HG3 H 1 2.23 . . 2 . . . . . . . . 4173 1 985 . 1 1 154 154 GLN N N 15 122.50 . . 1 . . . . . . . . 4173 1 986 . 1 1 155 155 ASP H H 1 8.25 . . 1 . . . . . . . . 4173 1 987 . 1 1 155 155 ASP HA H 1 4.58 . . 1 . . . . . . . . 4173 1 988 . 1 1 155 155 ASP HB2 H 1 2.86 . . 2 . . . . . . . . 4173 1 989 . 1 1 155 155 ASP HB3 H 1 2.58 . . 2 . . . . . . . . 4173 1 990 . 1 1 155 155 ASP N N 15 118.40 . . 1 . . . . . . . . 4173 1 991 . 1 1 156 156 ASP H H 1 7.46 . . 1 . . . . . . . . 4173 1 992 . 1 1 156 156 ASP HA H 1 4.73 . . 1 . . . . . . . . 4173 1 993 . 1 1 156 156 ASP HB2 H 1 3.07 . . 2 . . . . . . . . 4173 1 994 . 1 1 156 156 ASP HB3 H 1 2.93 . . 2 . . . . . . . . 4173 1 995 . 1 1 156 156 ASP N N 15 116.80 . . 1 . . . . . . . . 4173 1 996 . 1 1 157 157 ILE H H 1 7.97 . . 1 . . . . . . . . 4173 1 997 . 1 1 157 157 ILE HA H 1 3.64 . . 1 . . . . . . . . 4173 1 998 . 1 1 157 157 ILE HB H 1 1.75 . . 1 . . . . . . . . 4173 1 999 . 1 1 157 157 ILE HD11 H 1 0.77 . . 1 . . . . . . . . 4173 1 1000 . 1 1 157 157 ILE HD12 H 1 0.77 . . 1 . . . . . . . . 4173 1 1001 . 1 1 157 157 ILE HD13 H 1 0.77 . . 1 . . . . . . . . 4173 1 1002 . 1 1 157 157 ILE N N 15 120.70 . . 1 . . . . . . . . 4173 1 1003 . 1 1 158 158 ASN H H 1 9.24 . . 1 . . . . . . . . 4173 1 1004 . 1 1 158 158 ASN HA H 1 4.38 . . 1 . . . . . . . . 4173 1 1005 . 1 1 158 158 ASN HB2 H 1 3.12 . . 2 . . . . . . . . 4173 1 1006 . 1 1 158 158 ASN HB3 H 1 2.89 . . 2 . . . . . . . . 4173 1 1007 . 1 1 158 158 ASN N N 15 119.00 . . 1 . . . . . . . . 4173 1 1008 . 1 1 159 159 GLY H H 1 8.20 . . 1 . . . . . . . . 4173 1 1009 . 1 1 159 159 GLY HA2 H 1 2.73 . . 2 . . . . . . . . 4173 1 1010 . 1 1 159 159 GLY HA3 H 1 1.41 . . 2 . . . . . . . . 4173 1 1011 . 1 1 159 159 GLY N N 15 109.10 . . 1 . . . . . . . . 4173 1 1012 . 1 1 160 160 ILE H H 1 8.76 . . 1 . . . . . . . . 4173 1 1013 . 1 1 160 160 ILE HA H 1 4.38 . . 1 . . . . . . . . 4173 1 1014 . 1 1 160 160 ILE HB H 1 2.22 . . 1 . . . . . . . . 4173 1 1015 . 1 1 160 160 ILE HD11 H 1 0.94 . . 1 . . . . . . . . 4173 1 1016 . 1 1 160 160 ILE HD12 H 1 0.94 . . 1 . . . . . . . . 4173 1 1017 . 1 1 160 160 ILE HD13 H 1 0.94 . . 1 . . . . . . . . 4173 1 1018 . 1 1 160 160 ILE N N 15 125.90 . . 1 . . . . . . . . 4173 1 1019 . 1 1 161 161 GLN H H 1 8.64 . . 1 . . . . . . . . 4173 1 1020 . 1 1 161 161 GLN HA H 1 4.26 . . 1 . . . . . . . . 4173 1 1021 . 1 1 161 161 GLN HG2 H 1 2.95 . . 2 . . . . . . . . 4173 1 1022 . 1 1 161 161 GLN HG3 H 1 2.85 . . 2 . . . . . . . . 4173 1 1023 . 1 1 161 161 GLN N N 15 122.60 . . 1 . . . . . . . . 4173 1 1024 . 1 1 162 162 SER H H 1 7.89 . . 1 . . . . . . . . 4173 1 1025 . 1 1 162 162 SER HA H 1 4.03 . . 1 . . . . . . . . 4173 1 1026 . 1 1 162 162 SER N N 15 119.70 . . 1 . . . . . . . . 4173 1 1027 . 1 1 163 163 LEU H H 1 6.76 . . 1 . . . . . . . . 4173 1 1028 . 1 1 163 163 LEU HA H 1 4.14 . . 1 . . . . . . . . 4173 1 1029 . 1 1 163 163 LEU HB2 H 1 1.76 . . 2 . . . . . . . . 4173 1 1030 . 1 1 163 163 LEU HB3 H 1 0.32 . . 2 . . . . . . . . 4173 1 1031 . 1 1 163 163 LEU HG H 1 1.60 . . 1 . . . . . . . . 4173 1 1032 . 1 1 163 163 LEU HD11 H 1 0.93 . . 2 . . . . . . . . 4173 1 1033 . 1 1 163 163 LEU HD12 H 1 0.93 . . 2 . . . . . . . . 4173 1 1034 . 1 1 163 163 LEU HD13 H 1 0.93 . . 2 . . . . . . . . 4173 1 1035 . 1 1 163 163 LEU HD21 H 1 0.74 . . 2 . . . . . . . . 4173 1 1036 . 1 1 163 163 LEU HD22 H 1 0.74 . . 2 . . . . . . . . 4173 1 1037 . 1 1 163 163 LEU HD23 H 1 0.74 . . 2 . . . . . . . . 4173 1 1038 . 1 1 163 163 LEU N N 15 120.80 . . 1 . . . . . . . . 4173 1 1039 . 1 1 164 164 TYR H H 1 7.50 . . 1 . . . . . . . . 4173 1 1040 . 1 1 164 164 TYR HA H 1 4.88 . . 1 . . . . . . . . 4173 1 1041 . 1 1 164 164 TYR HB2 H 1 3.48 . . 2 . . . . . . . . 4173 1 1042 . 1 1 164 164 TYR HB3 H 1 2.65 . . 2 . . . . . . . . 4173 1 1043 . 1 1 164 164 TYR N N 15 113.00 . . 1 . . . . . . . . 4173 1 1044 . 1 1 165 165 GLY H H 1 8.40 . . 1 . . . . . . . . 4173 1 1045 . 1 1 165 165 GLY HA2 H 1 4.45 . . 2 . . . . . . . . 4173 1 1046 . 1 1 165 165 GLY HA3 H 1 4.09 . . 2 . . . . . . . . 4173 1 1047 . 1 1 165 165 GLY N N 15 109.10 . . 1 . . . . . . . . 4173 1 1048 . 1 1 168 168 PRO HA H 1 4.46 . . 1 . . . . . . . . 4173 1 1049 . 1 1 168 168 PRO HB2 H 1 2.30 . . 2 . . . . . . . . 4173 1 1050 . 1 1 168 168 PRO HB3 H 1 1.91 . . 2 . . . . . . . . 4173 1 1051 . 1 1 169 169 ASP H H 1 8.33 . . 1 . . . . . . . . 4173 1 1052 . 1 1 169 169 ASP HA H 1 4.65 . . 1 . . . . . . . . 4173 1 1053 . 1 1 169 169 ASP HB2 H 1 2.69 . . 2 . . . . . . . . 4173 1 1054 . 1 1 169 169 ASP HB3 H 1 2.90 . . 2 . . . . . . . . 4173 1 1055 . 1 1 169 169 ASP N N 15 120.50 . . 1 . . . . . . . . 4173 1 1056 . 1 1 170 170 SER H H 1 8.16 . . 1 . . . . . . . . 4173 1 1057 . 1 1 170 170 SER HA H 1 4.85 . . 1 . . . . . . . . 4173 1 1058 . 1 1 170 170 SER N N 15 117.00 . . 1 . . . . . . . . 4173 1 1059 . 1 1 171 171 PRO HA H 1 4.54 . . 1 . . . . . . . . 4173 1 1060 . 1 1 171 171 PRO HB2 H 1 2.34 . . 2 . . . . . . . . 4173 1 1061 . 1 1 171 171 PRO HB3 H 1 1.99 . . 2 . . . . . . . . 4173 1 1062 . 1 1 171 171 PRO HG2 H 1 2.05 . . 1 . . . . . . . . 4173 1 1063 . 1 1 171 171 PRO HG3 H 1 2.05 . . 1 . . . . . . . . 4173 1 1064 . 1 1 171 171 PRO HD2 H 1 3.81 . . 1 . . . . . . . . 4173 1 1065 . 1 1 171 171 PRO HD3 H 1 3.81 . . 1 . . . . . . . . 4173 1 1066 . 1 1 172 172 GLU H H 1 8.48 . . 1 . . . . . . . . 4173 1 1067 . 1 1 172 172 GLU HA H 1 4.41 . . 1 . . . . . . . . 4173 1 1068 . 1 1 172 172 GLU HB2 H 1 2.14 . . 2 . . . . . . . . 4173 1 1069 . 1 1 172 172 GLU HB3 H 1 1.98 . . 2 . . . . . . . . 4173 1 1070 . 1 1 172 172 GLU N N 15 121.80 . . 1 . . . . . . . . 4173 1 1071 . 1 1 173 173 THR H H 1 7.76 . . 1 . . . . . . . . 4173 1 1072 . 1 1 173 173 THR HA H 1 4.23 . . 1 . . . . . . . . 4173 1 1073 . 1 1 173 173 THR HB H 1 4.30 . . 1 . . . . . . . . 4173 1 1074 . 1 1 173 173 THR HG21 H 1 1.20 . . 1 . . . . . . . . 4173 1 1075 . 1 1 173 173 THR HG22 H 1 1.20 . . 1 . . . . . . . . 4173 1 1076 . 1 1 173 173 THR HG23 H 1 1.20 . . 1 . . . . . . . . 4173 1 1077 . 1 1 173 173 THR N N 15 120.50 . . 1 . . . . . . . . 4173 1 stop_ save_