data_6604 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6604 _Entry.Title ; 1H, 13C, and 15N complete chemical shift assignments for v-Src SH2 domain complexed with PQpYEEIPI ligand. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-04-22 _Entry.Accession_date 2005-04-22 _Entry.Last_release_date 2005-10-26 _Entry.Original_release_date 2005-10-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'v-Src SH2 complexed with PQpYEEIPI' _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 Radwan Fawaz . R. . 6604 2 Jonathan Taylor . D. . 6604 3 Mark Williams . A. . 6604 4 Abdessamad Ababou . . . 6604 5 John Ladbury . E. . 6604 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . UCL . 6604 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6604 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 481 6604 '15N chemical shifts' 120 6604 '1H chemical shifts' 747 6604 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 . . 2005-10-26 2005-04-22 original author . 6604 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6503 'Apo form of the domain.' 6604 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6604 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16211495 _Citation.Full_citation . _Citation.Title ; NMR Assignment of the Apo and Peptide-bound SH2 Domain from the Rous Sarcoma Viral Protein Src ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 339 _Citation.Page_last 339 _Citation.Year 2005 _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 Jonathan Taylor . D. . 6604 1 2 Radwan Fawaz . R. . 6604 1 3 Abdessamad Ababou . . . 6604 1 4 Mark Williams . A. . 6604 1 5 John Ladbury . E. . 6604 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Rous sarcoma virus' 6604 1 RSV 6604 1 SH2 6604 1 'Src Homology 2' 6604 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6604 _Assembly.ID 1 _Assembly.Name 'v-Src-SH2 complexed with PQpYEEIPI' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 12168 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-ligand system' 6604 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 'v-Src SH2' 1 $v-Src_SH2_protein . . yes native no no . protein . 6604 1 2 PQpYEEIPI 2 $PQpYEEIPI_ligand . . no native no yes . ligand . 6604 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Slow exchange' 6604 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_v-Src_SH2_protein _Entity.Sf_category entity _Entity.Sf_framecode v-Src_SH2_protein _Entity.Entry_ID 6604 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'v-Src SH2' _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 ; QAEEWYFGKITRRESERLLL NPENPRGTFLVRESETTKGA YCLSVSDFDNAKGLNVKHYK IRKLDSGGFYITSRTQFSSL QQLVAYYSKHADGLCHRLTN VCPTSK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 2014-05-12 loop_ _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 no PDB 1A07 . "C-Src (Sh2 Domain) Complexed With Ace-Malonyl Tyr-Glu-(N,N- Dipentyl Amine)" . . . . . 97.17 107 97.09 98.06 2.32e-53 . . . . 6604 1 no PDB 1A08 . "C-Src (Sh2 Domain) Complexed With Ace-Difluoro Phosphotyr- Glu-(N,N-Dipentyl Amine)" . . . . . 97.17 107 97.09 98.06 2.32e-53 . . . . 6604 1 no PDB 1A09 . "C-Src (Sh2 Domain) Complexed With Ace-Formyl Phosphotyr-Glu- (N,N-Dipentyl Amine)" . . . . . 97.17 107 97.09 98.06 2.32e-53 . . . . 6604 1 no PDB 1A1B . "C-Src (Sh2 Domain) Complexed With Ace-Phosphotyr-Glu-(N,N- Dipentyl Amine)" . . . . . 97.17 107 97.09 98.06 2.32e-53 . . . . 6604 1 no PDB 1A1C . "C-Src (Sh2 Domain) Complexed With Ace-Phosphotyr-Glu-(N-Me(- (Ch2)3-Cyclopentyl))" . . . . . 97.17 107 97.09 98.06 2.32e-53 . . . . 6604 1 no PDB 1A1E . "C-Src (Sh2 Domain) Complexed With Ace-Phosphotyr-Glu-(3- Butylpiperidine)" . . . . . 97.17 107 97.09 98.06 2.32e-53 . . . . 6604 1 no PDB 1BKL . "Self-Associated Apo Src Sh2 Domain" . . . . . 99.06 113 99.05 99.05 2.38e-55 . . . . 6604 1 no PDB 1BKM . "Cocrystal Structure Of D-Amino Acid Substituted Phosphopeptide Complex" . . . . . 99.06 113 99.05 99.05 2.26e-55 . . . . 6604 1 no PDB 1F1W . "Src Sh2 Thref1trp Mutant Complexed With The Phosphopeptide S(Ptr)vnvqn" . . . . . 98.11 104 98.08 98.08 3.73e-54 . . . . 6604 1 no PDB 1F2F . "Src Sh2 Thref1trp Mutant" . . . . . 98.11 104 98.08 98.08 3.73e-54 . . . . 6604 1 no PDB 1FMK . "Crystal Structure Of Human Tyrosine-Protein Kinase C-Src" . . . . . 100.00 452 97.17 98.11 6.85e-55 . . . . 6604 1 no PDB 1HCS . "Nmr Structure Of The Human Src Sh2 Domain Complex" . . . . . 97.17 107 97.09 98.06 2.32e-53 . . . . 6604 1 no PDB 1HCT . "Nmr Structure Of The Human Src Sh2 Domain Complex" . . . . . 97.17 107 97.09 98.06 2.32e-53 . . . . 6604 1 no PDB 1IS0 . "Crystal Structure Of A Complex Of The Src Sh2 Domain With Conformationally Constrained Peptide Inhibitor" . . . . . 100.00 106 100.00 100.00 1.11e-56 . . . . 6604 1 no PDB 1KC2 . "Structure Of The Triple (Lys(Beta)d3ala, Asp(Beta)c8ala, Aspcd2ala) Mutant Of The Src Sh2 Domain Bound To The Pqpyeeipi Peptide" . . . . . 97.17 103 97.09 97.09 7.27e-53 . . . . 6604 1 no PDB 1KSW . "Structure Of Human C-Src Tyrosine Kinase (Thr338gly Mutant) In Complex With N6-Benzyl Adp" . . . . . 100.00 452 97.17 98.11 6.80e-55 . . . . 6604 1 no PDB 1NZL . "Crystal Structure Of Src Sh2 Domain Bound To Doubly Phosphorylated Peptide Pqpyepyipi" . . . . . 97.17 103 100.00 100.00 5.95e-55 . . . . 6604 1 no PDB 1NZV . "Crystal Structure Of Src Sh2 Domain Bound To Doubly Phosphorylated Peptide Pqpyipyvpa" . . . . . 97.17 103 100.00 100.00 5.95e-55 . . . . 6604 1 no PDB 1O41 . "Crystal Structure Of Sh2 In Complex With Ru78300." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O42 . "Crystal Structure Of Sh2 In Complex With Ru81843." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O43 . "Crystal Structure Of Sh2 In Complex With Ru82129." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O44 . "Crystal Structure Of Sh2 In Complex With Ru85052" . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O45 . "Crystal Structure Of Sh2 In Complex With Ru84687." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O46 . "Crystal Structure Of Sh2 In Complex With Ru90395." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O47 . "Crystal Structure Of Sh2 In Complex With Ru82209." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O48 . "Crystal Structure Of Sh2 In Complex With Ru85053." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O49 . "Crystal Structure Of Sh2 In Complex With Ru85493." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4A . "Crystal Structure Of Sh2 In Complex With Ru82197." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4B . "Crystal Structure Of Sh2 In Complex With Ru83876." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4D . "Crystal Structure Of Sh2 In Complex With Ru78262." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4E . "Crystal Structure Of Sh2 In Complex With Ru78299." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4H . "Crystal Structure Of Sh2 In Complex With Ru79072." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4I . "Crystal Structure Of Sh2 In Complex With Pas219." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4J . "Crystal Structure Of Sh2 In Complex With Iso24." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4K . "Crystal Structure Of Sh2 In Complex With Pasbn." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4L . "Crystal Structure Of Sh2 In Complex With Fragment2." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4M . "Crystal Structure Of Sh2 In Complex With Malonicacid." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4N . "Crystal Structure Of Sh2 In Complex With Oxalic Acid." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4O . "Crystal Structure Of Sh2 In Complex With Phenylphosphate." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4P . "Crystal Structure Of Sh2 In Complex With Ru78791." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4Q . "Crystal Structure Of Sh2 In Complex With Ru79256." . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1O4R . "Crystal Structure Of Sh2 In Complex With Ru78783" . . . . . 100.00 108 97.17 98.11 6.97e-55 . . . . 6604 1 no PDB 1P13 . "Crystal Structure Of The Src Sh2 Domain Complexed With Peptide (Sdpyanfk)" . . . . . 96.23 102 100.00 100.00 2.15e-54 . . . . 6604 1 no PDB 1SHA . "Crystal Structure Of The Phosphotyrosine Recognition Domain Sh2 Of V-Src Complexed With Tyrosine-Phosphorylated Peptides" . . . . . 98.11 104 100.00 100.00 1.34e-55 . . . . 6604 1 no PDB 1SHB . "Crystal Structure Of The Phosphotyrosine Recognition Domain Sh2 Of V-Src Complexed With Tyrosine-Phosphorylated Peptides" . . . . . 98.11 104 100.00 100.00 1.34e-55 . . . . 6604 1 no PDB 1SHD . "Peptide Inhibitors Of Src Sh3-Sh2-Phosphoprotein Interactions" . . . . . 97.17 107 97.09 98.06 2.32e-53 . . . . 6604 1 no PDB 1SKJ . "Cocrystal Structure Of Urea-Substituted Phosphopeptide Complex" . . . . . 99.06 113 100.00 100.00 4.59e-56 . . . . 6604 1 no PDB 1SPR . "Binding Of A High Affinity Phosphotyrosyl Peptide To The Src Sh2 Domain: Crystal Structures Of The Complexed And Peptide-Free F" . . . . . 98.11 104 100.00 100.00 1.34e-55 . . . . 6604 1 no PDB 1SPS . "Binding Of A High Affinity Phosphotyrosyl Peptide To The Src Sh2 Domain: Crystal Structures Of The Complexed And Peptide-Free F" . . . . . 98.11 104 100.00 100.00 1.34e-55 . . . . 6604 1 no PDB 1Y57 . "Structure Of Unphosphorylated C-Src In Complex With An Inhibitor" . . . . . 100.00 452 97.17 98.11 6.80e-55 . . . . 6604 1 no PDB 2H8H . "Src Kinase In Complex With A Quinazoline Inhibitor" . . . . . 100.00 535 97.17 98.11 5.07e-55 . . . . 6604 1 no PDB 2JYQ . "Nmr Structure Of The Apo V-Src Sh2 Domain" . . . . . 100.00 106 100.00 100.00 1.11e-56 . . . . 6604 1 no PDB 2PTK . "Chicken Src Tyrosine Kinase" . . . . . 100.00 453 100.00 100.00 5.89e-57 . . . . 6604 1 no PDB 2SRC . "Crystal Structure Of Human Tyrosine-Protein Kinase C-Src, In Complex With Amp-Pnp" . . . . . 100.00 452 97.17 98.11 6.85e-55 . . . . 6604 1 no DBJ BAA01500 . "tyrosine kinase [Rous sarcoma virus - Schmidt-Ruppin D]" . . . . . 100.00 526 98.11 98.11 7.08e-56 . . . . 6604 1 no DBJ BAE26865 . "unnamed protein product [Mus musculus]" . . . . . 100.00 535 97.17 98.11 5.16e-55 . . . . 6604 1 no DBJ BAI47379 . "v-src sarcoma (Schmidt-Ruppin A-2) viral oncogene homolog [synthetic construct]" . . . . . 100.00 536 97.17 98.11 5.34e-55 . . . . 6604 1 no EMBL CAA23696 . "pp60-c-src protein [Gallus gallus]" . . . . . 100.00 533 100.00 100.00 3.60e-57 . . . . 6604 1 no EMBL CAA24495 . "src [Avian sarcoma virus]" . . . . . 100.00 526 100.00 100.00 3.79e-57 . . . . 6604 1 no EMBL CAA26485 . "c-src [Homo sapiens]" . . . . . 63.21 351 97.01 98.51 9.63e-32 . . . . 6604 1 no EMBL CAA32012 . "unnamed protein product [Avian sarcoma virus]" . . . . . 100.00 526 100.00 100.00 3.10e-57 . . . . 6604 1 no EMBL CAA36156 . "src protein [Avian sarcoma virus]" . . . . . 100.00 587 100.00 100.00 3.21e-57 . . . . 6604 1 no GB AAA40135 . "tyrosine-specific protein kinase [Mus musculus]" . . . . . 100.00 541 97.17 98.11 3.79e-55 . . . . 6604 1 no GB AAA42563 . "src-p60 phosphoprotein [Rous sarcoma virus]" . . . . . 100.00 526 100.00 100.00 3.79e-57 . . . . 6604 1 no GB AAA42565 . "src-p60 phosphoprotein [Rous sarcoma virus]" . . . . . 100.00 526 100.00 100.00 3.98e-57 . . . . 6604 1 no GB AAA42573 . "tyrosine-specific protein kinase [Rous sarcoma virus]" . . . . . 100.00 523 100.00 100.00 3.82e-57 . . . . 6604 1 no GB AAA42581 . "phosphoprotein p60 [Rous sarcoma virus]" . . . . . 100.00 523 99.06 99.06 1.60e-56 . . . . 6604 1 no PRF 0903255A . "protein v-src" . . . . . 100.00 772 100.00 100.00 4.48e-57 . . . . 6604 1 no REF NP_001020566 . "neuronal proto-oncogene tyrosine-protein kinase Src isoform 2 [Mus musculus]" . . . . . 100.00 535 97.17 98.11 5.47e-55 . . . . 6604 1 no REF NP_001104274 . "v-src sarcoma (Schmidt-Ruppin A-2) viral oncogene homolog [Bos taurus]" . . . . . 100.00 542 97.17 98.11 4.67e-55 . . . . 6604 1 no REF NP_005408 . "proto-oncogene tyrosine-protein kinase Src [Homo sapiens]" . . . . . 100.00 536 97.17 98.11 5.34e-55 . . . . 6604 1 no REF NP_033297 . "neuronal proto-oncogene tyrosine-protein kinase Src isoform 1 [Mus musculus]" . . . . . 100.00 541 97.17 98.11 4.15e-55 . . . . 6604 1 no REF NP_114183 . "proto-oncogene tyrosine-protein kinase Src [Rattus norvegicus]" . . . . . 100.00 542 97.17 98.11 3.92e-55 . . . . 6604 1 no SP P00523 . "RecName: Full=Proto-oncogene tyrosine-protein kinase Src; AltName: Full=Proto-oncogene c-Src; AltName: Full=pp60c-src; Short=p6" . . . . . 100.00 533 100.00 100.00 3.60e-57 . . . . 6604 1 no SP P00524 . "RecName: Full=Tyrosine-protein kinase transforming protein Src; AltName: Full=pp60v-src; Short=p60-Src; Short=v-Src" . . . . . 100.00 526 100.00 100.00 3.98e-57 . . . . 6604 1 no SP P00525 . "RecName: Full=Tyrosine-protein kinase transforming protein Src; AltName: Full=pp60v-src; Short=p60-Src; Short=v-Src" . . . . . 100.00 526 100.00 100.00 3.98e-57 . . . . 6604 1 no SP P05480 . "RecName: Full=Neuronal proto-oncogene tyrosine-protein kinase Src; AltName: Full=Proto-oncogene c-Src; AltName: Full=pp60c-src;" . . . . . 100.00 541 97.17 98.11 3.79e-55 . . . . 6604 1 no SP P12931 . "RecName: Full=Proto-oncogene tyrosine-protein kinase Src; AltName: Full=Proto-oncogene c-Src; AltName: Full=pp60c-src; Short=p6" . . . . . 100.00 536 97.17 98.11 5.34e-55 . . . . 6604 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 . GLN . 6604 1 2 . ALA . 6604 1 3 . GLU . 6604 1 4 . GLU . 6604 1 5 . TRP . 6604 1 6 . TYR . 6604 1 7 . PHE . 6604 1 8 . GLY . 6604 1 9 . LYS . 6604 1 10 . ILE . 6604 1 11 . THR . 6604 1 12 . ARG . 6604 1 13 . ARG . 6604 1 14 . GLU . 6604 1 15 . SER . 6604 1 16 . GLU . 6604 1 17 . ARG . 6604 1 18 . LEU . 6604 1 19 . LEU . 6604 1 20 . LEU . 6604 1 21 . ASN . 6604 1 22 . PRO . 6604 1 23 . GLU . 6604 1 24 . ASN . 6604 1 25 . PRO . 6604 1 26 . ARG . 6604 1 27 . GLY . 6604 1 28 . THR . 6604 1 29 . PHE . 6604 1 30 . LEU . 6604 1 31 . VAL . 6604 1 32 . ARG . 6604 1 33 . GLU . 6604 1 34 . SER . 6604 1 35 . GLU . 6604 1 36 . THR . 6604 1 37 . THR . 6604 1 38 . LYS . 6604 1 39 . GLY . 6604 1 40 . ALA . 6604 1 41 . TYR . 6604 1 42 . CYS . 6604 1 43 . LEU . 6604 1 44 . SER . 6604 1 45 . VAL . 6604 1 46 . SER . 6604 1 47 . ASP . 6604 1 48 . PHE . 6604 1 49 . ASP . 6604 1 50 . ASN . 6604 1 51 . ALA . 6604 1 52 . LYS . 6604 1 53 . GLY . 6604 1 54 . LEU . 6604 1 55 . ASN . 6604 1 56 . VAL . 6604 1 57 . LYS . 6604 1 58 . HIS . 6604 1 59 . TYR . 6604 1 60 . LYS . 6604 1 61 . ILE . 6604 1 62 . ARG . 6604 1 63 . LYS . 6604 1 64 . LEU . 6604 1 65 . ASP . 6604 1 66 . SER . 6604 1 67 . GLY . 6604 1 68 . GLY . 6604 1 69 . PHE . 6604 1 70 . TYR . 6604 1 71 . ILE . 6604 1 72 . THR . 6604 1 73 . SER . 6604 1 74 . ARG . 6604 1 75 . THR . 6604 1 76 . GLN . 6604 1 77 . PHE . 6604 1 78 . SER . 6604 1 79 . SER . 6604 1 80 . LEU . 6604 1 81 . GLN . 6604 1 82 . GLN . 6604 1 83 . LEU . 6604 1 84 . VAL . 6604 1 85 . ALA . 6604 1 86 . TYR . 6604 1 87 . TYR . 6604 1 88 . SER . 6604 1 89 . LYS . 6604 1 90 . HIS . 6604 1 91 . ALA . 6604 1 92 . ASP . 6604 1 93 . GLY . 6604 1 94 . LEU . 6604 1 95 . CYS . 6604 1 96 . HIS . 6604 1 97 . ARG . 6604 1 98 . LEU . 6604 1 99 . THR . 6604 1 100 . ASN . 6604 1 101 . VAL . 6604 1 102 . CYS . 6604 1 103 . PRO . 6604 1 104 . THR . 6604 1 105 . SER . 6604 1 106 . LYS . 6604 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 . GLN 1 1 6604 1 . ALA 2 2 6604 1 . GLU 3 3 6604 1 . GLU 4 4 6604 1 . TRP 5 5 6604 1 . TYR 6 6 6604 1 . PHE 7 7 6604 1 . GLY 8 8 6604 1 . LYS 9 9 6604 1 . ILE 10 10 6604 1 . THR 11 11 6604 1 . ARG 12 12 6604 1 . ARG 13 13 6604 1 . GLU 14 14 6604 1 . SER 15 15 6604 1 . GLU 16 16 6604 1 . ARG 17 17 6604 1 . LEU 18 18 6604 1 . LEU 19 19 6604 1 . LEU 20 20 6604 1 . ASN 21 21 6604 1 . PRO 22 22 6604 1 . GLU 23 23 6604 1 . ASN 24 24 6604 1 . PRO 25 25 6604 1 . ARG 26 26 6604 1 . GLY 27 27 6604 1 . THR 28 28 6604 1 . PHE 29 29 6604 1 . LEU 30 30 6604 1 . VAL 31 31 6604 1 . ARG 32 32 6604 1 . GLU 33 33 6604 1 . SER 34 34 6604 1 . GLU 35 35 6604 1 . THR 36 36 6604 1 . THR 37 37 6604 1 . LYS 38 38 6604 1 . GLY 39 39 6604 1 . ALA 40 40 6604 1 . TYR 41 41 6604 1 . CYS 42 42 6604 1 . LEU 43 43 6604 1 . SER 44 44 6604 1 . VAL 45 45 6604 1 . SER 46 46 6604 1 . ASP 47 47 6604 1 . PHE 48 48 6604 1 . ASP 49 49 6604 1 . ASN 50 50 6604 1 . ALA 51 51 6604 1 . LYS 52 52 6604 1 . GLY 53 53 6604 1 . LEU 54 54 6604 1 . ASN 55 55 6604 1 . VAL 56 56 6604 1 . LYS 57 57 6604 1 . HIS 58 58 6604 1 . TYR 59 59 6604 1 . LYS 60 60 6604 1 . ILE 61 61 6604 1 . ARG 62 62 6604 1 . LYS 63 63 6604 1 . LEU 64 64 6604 1 . ASP 65 65 6604 1 . SER 66 66 6604 1 . GLY 67 67 6604 1 . GLY 68 68 6604 1 . PHE 69 69 6604 1 . TYR 70 70 6604 1 . ILE 71 71 6604 1 . THR 72 72 6604 1 . SER 73 73 6604 1 . ARG 74 74 6604 1 . THR 75 75 6604 1 . GLN 76 76 6604 1 . PHE 77 77 6604 1 . SER 78 78 6604 1 . SER 79 79 6604 1 . LEU 80 80 6604 1 . GLN 81 81 6604 1 . GLN 82 82 6604 1 . LEU 83 83 6604 1 . VAL 84 84 6604 1 . ALA 85 85 6604 1 . TYR 86 86 6604 1 . TYR 87 87 6604 1 . SER 88 88 6604 1 . LYS 89 89 6604 1 . HIS 90 90 6604 1 . ALA 91 91 6604 1 . ASP 92 92 6604 1 . GLY 93 93 6604 1 . LEU 94 94 6604 1 . CYS 95 95 6604 1 . HIS 96 96 6604 1 . ARG 97 97 6604 1 . LEU 98 98 6604 1 . THR 99 99 6604 1 . ASN 100 100 6604 1 . VAL 101 101 6604 1 . CYS 102 102 6604 1 . PRO 103 103 6604 1 . THR 104 104 6604 1 . SER 105 105 6604 1 . LYS 106 106 6604 1 stop_ save_ save_PQpYEEIPI_ligand _Entity.Sf_category entity _Entity.Sf_framecode PQpYEEIPI_ligand _Entity.Entry_ID 6604 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PQpYEEIPI _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 PQXEEIPI _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . PRO . 6604 2 2 . GLN . 6604 2 3 . PTR . 6604 2 4 . GLU . 6604 2 5 . GLU . 6604 2 6 . ILE . 6604 2 7 . PRO . 6604 2 8 . ILE . 6604 2 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 . PRO 1 1 6604 2 . GLN 2 2 6604 2 . PTR 3 3 6604 2 . GLU 4 4 6604 2 . GLU 5 5 6604 2 . ILE 6 6 6604 2 . PRO 7 7 6604 2 . ILE 8 8 6604 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6604 _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 $v-Src_SH2_protein . 11886 virus no . 'Rous Sarcoma virus' . . Viruses 'Not applicable' alpharetrovirus 'Rous sarcoma virus (Schmidt-Ruppin A)' 'v Src' . . . . . . . . . . . . . . . . . . . . 6604 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 6604 _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 $v-Src_SH2_protein . 'recombinant technology' . 'E. coli' 'BL21 DE3 plysS' . Escherichia coli BL21 'DE3 plysS' . . . . . . . . . . . plasmid . . pET3a . . . . . . 6604 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 6604 _Chem_comp.ID PTR _Chem_comp.Provenance . _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 TYR _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 PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 8 10:19:06 2011 ; _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 c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 6604 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6604 PTR DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 6604 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 6604 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 6604 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 6604 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 6604 PTR 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 '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6604 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 6604 PTR 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 N . N . . N . . N 0 . . . . no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 6604 PTR CA . CA . . C . . S 0 . . . . no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 6604 PTR C . C . . C . . N 0 . . . . no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 6604 PTR O . O . . O . . N 0 . . . . no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 6604 PTR OXT . OXT . . O . . N 0 . . . . no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 6604 PTR CB . CB . . C . . N 0 . . . . no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 6604 PTR CG . CG . . C . . N 0 . . . . yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 6604 PTR CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 6604 PTR CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 6604 PTR CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 6604 PTR CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 6604 PTR CZ . CZ . . C . . N 0 . . . . yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 6604 PTR OH . OH . . O . . N 0 . . . . no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 6604 PTR P . P . . P . . N 0 . . . . no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 6604 PTR O1P . O1P . . O . . N 0 . . . . no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 6604 PTR O2P . O2P . . O . . N 0 . . . . no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 6604 PTR O3P . O3P . . O . . N 0 . . . . no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 6604 PTR H . H . . H . . N 0 . . . . no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 6604 PTR HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 6604 PTR HA . HA . . H . . N 0 . . . . no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 6604 PTR HXT . HXT . . H . . N 0 . . . . no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 6604 PTR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 6604 PTR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 6604 PTR HD1 . HD1 . . H . . N 0 . . . . no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 6604 PTR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 6604 PTR HE1 . HE1 . . H . . N 0 . . . . no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 6604 PTR HE2 . HE2 . . H . . N 0 . . . . no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 6604 PTR HO2P . HO2P . . H . . N 0 . . . . no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 6604 PTR HO3P . HO3P . . H . . N 0 . . . . no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 6604 PTR 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 N CA no N 1 . 6604 PTR 2 . SING N H no N 2 . 6604 PTR 3 . SING N HN2 no N 3 . 6604 PTR 4 . SING CA C no N 4 . 6604 PTR 5 . SING CA CB no N 5 . 6604 PTR 6 . SING CA HA no N 6 . 6604 PTR 7 . DOUB C O no N 7 . 6604 PTR 8 . SING C OXT no N 8 . 6604 PTR 9 . SING OXT HXT no N 9 . 6604 PTR 10 . SING CB CG no N 10 . 6604 PTR 11 . SING CB HB2 no N 11 . 6604 PTR 12 . SING CB HB3 no N 12 . 6604 PTR 13 . DOUB CG CD1 yes N 13 . 6604 PTR 14 . SING CG CD2 yes N 14 . 6604 PTR 15 . SING CD1 CE1 yes N 15 . 6604 PTR 16 . SING CD1 HD1 no N 16 . 6604 PTR 17 . DOUB CD2 CE2 yes N 17 . 6604 PTR 18 . SING CD2 HD2 no N 18 . 6604 PTR 19 . DOUB CE1 CZ yes N 19 . 6604 PTR 20 . SING CE1 HE1 no N 20 . 6604 PTR 21 . SING CE2 CZ yes N 21 . 6604 PTR 22 . SING CE2 HE2 no N 22 . 6604 PTR 23 . SING CZ OH no N 23 . 6604 PTR 24 . SING OH P no N 24 . 6604 PTR 25 . DOUB P O1P no N 25 . 6604 PTR 26 . SING P O2P no N 26 . 6604 PTR 27 . SING P O3P no N 27 . 6604 PTR 28 . SING O2P HO2P no N 28 . 6604 PTR 29 . SING O3P HO3P no N 29 . 6604 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6604 _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 'v-Src SH2' '[U-95% 13C]' . . 1 $v-Src_SH2_protein . protein 0.5 0.45 0.55 mM . . . . 6604 1 2 'v-Src SH2' '[U-90% 15N]' . . 1 $v-Src_SH2_protein . protein 0.5 0.45 0.55 mM . . . . 6604 1 3 PQpYEEIPI . . . 2 $PQpYEEIPI_ligand . . 1.5 . . mM . . . . 6604 1 4 MES . . . . . . . 20 . . mM . . . . 6604 1 5 NaCl . . . . . . . 50 . . mM . . . . 6604 1 6 DTT . . . . . . . 1 . . mM . . . . 6604 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6604 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; MES NaCl DTT ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 0.001 M 6604 1 pH 6 0.1 pH 6604 1 temperature 298.15 2 K 6604 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6604 _Software.ID 1 _Software.Name ANSIG _Software.Version 3.3 _Software.Details 'Manual peak assignment' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz_spectrometer _NMR_spectrometer.Entry_ID 6604 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY-INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6604 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY-INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6604 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY-INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6604 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HNCA no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 2 HNCACB no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 3 HNCO no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 4 CBCACONH no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 5 C(CO)NH no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 6 '1H-15N HSQC' no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 7 '1H-13C HSQC' no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 8 '1H-15N NOESY-HSQC' no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 9 '1H-15N TOWNY-HSQC' no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 10 '1H-13C NOESY-HSQC' no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 11 '1H-13C HCCH-TOCSY' no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 12 HNHA no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 13 CBHD no 1 $HNCA . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6604 1 stop_ save_ save_HNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCA _NMR_spec_expt.Entry_ID 6604 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _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_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6604 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6604 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6604 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6604 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6604 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 isotropic 6604 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLN HA H 1 4.336 0.020 . 1 . . . . 1 GLN HA . 6604 1 2 . 1 1 1 1 GLN HB2 H 1 2.012 0.020 . 2 . . . . 1 GLN HB1 . 6604 1 3 . 1 1 1 1 GLN HB3 H 1 1.903 0.020 . 2 . . . . 1 GLN HB2 . 6604 1 4 . 1 1 1 1 GLN HG2 H 1 2.260 0.020 . 1 . . . . 1 GLN HG1 . 6604 1 5 . 1 1 1 1 GLN HG3 H 1 2.260 0.020 . 1 . . . . 1 GLN HG2 . 6604 1 6 . 1 1 1 1 GLN HE21 H 1 6.788 0.020 . 1 . . . . 1 GLN HE21 . 6604 1 7 . 1 1 1 1 GLN HE22 H 1 7.606 0.020 . 1 . . . . 1 GLN HE22 . 6604 1 8 . 1 1 1 1 GLN C C 13 175.300 0.400 . 1 . . . . 1 GLN CO . 6604 1 9 . 1 1 1 1 GLN CA C 13 54.709 0.400 . 1 . . . . 1 GLN CA . 6604 1 10 . 1 1 1 1 GLN CB C 13 28.320 0.400 . 1 . . . . 1 GLN CB . 6604 1 11 . 1 1 1 1 GLN CG C 13 32.423 0.400 . 1 . . . . 1 GLN CG . 6604 1 12 . 1 1 1 1 GLN CD C 13 180.873 0.400 . 1 . . . . 1 GLN CD . 6604 1 13 . 1 1 1 1 GLN NE2 N 15 112.860 0.100 . 1 . . . . 1 GLN NE2 . 6604 1 14 . 1 1 2 2 ALA H H 1 8.388 0.020 . 1 . . . . 2 ALA HN . 6604 1 15 . 1 1 2 2 ALA HA H 1 4.235 0.020 . 1 . . . . 2 ALA HA . 6604 1 16 . 1 1 2 2 ALA HB1 H 1 1.341 0.020 . 1 . . . . 2 ALA HB# . 6604 1 17 . 1 1 2 2 ALA HB2 H 1 1.341 0.020 . 1 . . . . 2 ALA HB# . 6604 1 18 . 1 1 2 2 ALA HB3 H 1 1.341 0.020 . 1 . . . . 2 ALA HB# . 6604 1 19 . 1 1 2 2 ALA C C 13 177.676 0.400 . 1 . . . . 2 ALA CO . 6604 1 20 . 1 1 2 2 ALA CA C 13 51.107 0.400 . 1 . . . . 2 ALA CA . 6604 1 21 . 1 1 2 2 ALA CB C 13 18.266 0.400 . 1 . . . . 2 ALA CB . 6604 1 22 . 1 1 2 2 ALA N N 15 126.139 0.100 . 1 . . . . 2 ALA N . 6604 1 23 . 1 1 3 3 GLU H H 1 8.157 0.020 . 1 . . . . 3 GLU HN . 6604 1 24 . 1 1 3 3 GLU HA H 1 3.976 0.020 . 1 . . . . 3 GLU HA . 6604 1 25 . 1 1 3 3 GLU HB2 H 1 0.736 0.020 . 2 . . . . 3 GLU HB1 . 6604 1 26 . 1 1 3 3 GLU HB3 H 1 0.748 0.020 . 2 . . . . 3 GLU HB2 . 6604 1 27 . 1 1 3 3 GLU HG2 H 1 2.073 0.020 . 2 . . . . 3 GLU HG1 . 6604 1 28 . 1 1 3 3 GLU HG3 H 1 1.975 0.020 . 2 . . . . 3 GLU HG2 . 6604 1 29 . 1 1 3 3 GLU C C 13 178.391 0.400 . 1 . . . . 3 GLU CO . 6604 1 30 . 1 1 3 3 GLU CA C 13 54.438 0.400 . 1 . . . . 3 GLU CA . 6604 1 31 . 1 1 3 3 GLU CB C 13 27.732 0.400 . 1 . . . . 3 GLU CB . 6604 1 32 . 1 1 3 3 GLU CG C 13 34.515 0.400 . 1 . . . . 3 GLU CG . 6604 1 33 . 1 1 3 3 GLU N N 15 119.540 0.100 . 1 . . . . 3 GLU N . 6604 1 34 . 1 1 4 4 GLU H H 1 8.917 0.020 . 1 . . . . 4 GLU HN . 6604 1 35 . 1 1 4 4 GLU HA H 1 3.916 0.020 . 1 . . . . 4 GLU HA . 6604 1 36 . 1 1 4 4 GLU HB2 H 1 2.010 0.020 . 2 . . . . 4 GLU HB1 . 6604 1 37 . 1 1 4 4 GLU HB3 H 1 1.921 0.020 . 2 . . . . 4 GLU HB2 . 6604 1 38 . 1 1 4 4 GLU HG2 H 1 2.341 0.020 . 2 . . . . 4 GLU HG1 . 6604 1 39 . 1 1 4 4 GLU HG3 H 1 2.268 0.020 . 2 . . . . 4 GLU HG2 . 6604 1 40 . 1 1 4 4 GLU C C 13 175.952 0.400 . 1 . . . . 4 GLU CO . 6604 1 41 . 1 1 4 4 GLU CA C 13 57.345 0.400 . 1 . . . . 4 GLU CA . 6604 1 42 . 1 1 4 4 GLU CB C 13 27.906 0.400 . 1 . . . . 4 GLU CB . 6604 1 43 . 1 1 4 4 GLU CG C 13 34.695 0.400 . 1 . . . . 4 GLU CG . 6604 1 44 . 1 1 4 4 GLU N N 15 122.078 0.100 . 1 . . . . 4 GLU N . 6604 1 45 . 1 1 5 5 TRP H H 1 6.222 0.020 . 1 . . . . 5 TRP HN . 6604 1 46 . 1 1 5 5 TRP HA H 1 4.617 0.020 . 1 . . . . 5 TRP HA . 6604 1 47 . 1 1 5 5 TRP HB2 H 1 3.748 0.020 . 2 . . . . 5 TRP HB1 . 6604 1 48 . 1 1 5 5 TRP HB3 H 1 3.004 0.020 . 2 . . . . 5 TRP HB2 . 6604 1 49 . 1 1 5 5 TRP HD1 H 1 7.533 0.020 . 1 . . . . 5 TRP HD1 . 6604 1 50 . 1 1 5 5 TRP HE1 H 1 10.719 0.020 . 1 . . . . 5 TRP HE1 . 6604 1 51 . 1 1 5 5 TRP HE3 H 1 7.469 0.020 . 1 . . . . 5 TRP HE3 . 6604 1 52 . 1 1 5 5 TRP HZ2 H 1 7.384 0.020 . 1 . . . . 5 TRP HZ2 . 6604 1 53 . 1 1 5 5 TRP HZ3 H 1 6.768 0.020 . 1 . . . . 5 TRP HZ3 . 6604 1 54 . 1 1 5 5 TRP HH2 H 1 6.766 0.020 . 1 . . . . 5 TRP HH2 . 6604 1 55 . 1 1 5 5 TRP C C 13 176.006 0.400 . 1 . . . . 5 TRP CO . 6604 1 56 . 1 1 5 5 TRP CA C 13 52.536 0.400 . 1 . . . . 5 TRP CA . 6604 1 57 . 1 1 5 5 TRP CB C 13 29.705 0.400 . 1 . . . . 5 TRP CB . 6604 1 58 . 1 1 5 5 TRP CD1 C 13 129.445 0.400 . 1 . . . . 5 TRP CD1 . 6604 1 59 . 1 1 5 5 TRP CE3 C 13 121.730 0.400 . 1 . . . . 5 TRP CE3 . 6604 1 60 . 1 1 5 5 TRP CZ2 C 13 114.496 0.400 . 1 . . . . 5 TRP CZ2 . 6604 1 61 . 1 1 5 5 TRP CZ3 C 13 120.186 0.400 . 1 . . . . 5 TRP CZ3 . 6604 1 62 . 1 1 5 5 TRP CH2 C 13 124.171 0.400 . 1 . . . . 5 TRP CH2 . 6604 1 63 . 1 1 5 5 TRP N N 15 110.051 0.100 . 1 . . . . 5 TRP N . 6604 1 64 . 1 1 5 5 TRP NE1 N 15 132.750 0.100 . 1 . . . . 5 TRP NE1 . 6604 1 65 . 1 1 6 6 TYR H H 1 7.755 0.020 . 1 . . . . 6 TYR HN . 6604 1 66 . 1 1 6 6 TYR HA H 1 5.225 0.020 . 1 . . . . 6 TYR HA . 6604 1 67 . 1 1 6 6 TYR HB2 H 1 2.943 0.020 . 2 . . . . 6 TYR HB1 . 6604 1 68 . 1 1 6 6 TYR HB3 H 1 2.381 0.020 . 2 . . . . 6 TYR HB2 . 6604 1 69 . 1 1 6 6 TYR HD1 H 1 7.089 0.020 . 1 . . . . 6 TYR HD# . 6604 1 70 . 1 1 6 6 TYR HD2 H 1 7.089 0.020 . 1 . . . . 6 TYR HD# . 6604 1 71 . 1 1 6 6 TYR HE1 H 1 6.857 0.020 . 1 . . . . 6 TYR HE# . 6604 1 72 . 1 1 6 6 TYR HE2 H 1 6.857 0.020 . 1 . . . . 6 TYR HE# . 6604 1 73 . 1 1 6 6 TYR C C 13 175.535 0.400 . 1 . . . . 6 TYR CO . 6604 1 74 . 1 1 6 6 TYR CA C 13 57.299 0.400 . 1 . . . . 6 TYR CA . 6604 1 75 . 1 1 6 6 TYR CB C 13 36.346 0.400 . 1 . . . . 6 TYR CB . 6604 1 76 . 1 1 6 6 TYR CD1 C 13 133.355 0.400 . 1 . . . . 6 TYR CD# . 6604 1 77 . 1 1 6 6 TYR CD2 C 13 133.355 0.400 . 1 . . . . 6 TYR CD# . 6604 1 78 . 1 1 6 6 TYR CE1 C 13 118.164 0.400 . 1 . . . . 6 TYR CE# . 6604 1 79 . 1 1 6 6 TYR CE2 C 13 118.164 0.400 . 1 . . . . 6 TYR CE# . 6604 1 80 . 1 1 6 6 TYR N N 15 123.216 0.100 . 1 . . . . 6 TYR N . 6604 1 81 . 1 1 7 7 PHE H H 1 9.383 0.020 . 1 . . . . 7 PHE HN . 6604 1 82 . 1 1 7 7 PHE HA H 1 4.454 0.020 . 1 . . . . 7 PHE HA . 6604 1 83 . 1 1 7 7 PHE HB2 H 1 2.772 0.020 . 2 . . . . 7 PHE HB1 . 6604 1 84 . 1 1 7 7 PHE HB3 H 1 3.190 0.020 . 2 . . . . 7 PHE HB2 . 6604 1 85 . 1 1 7 7 PHE HD1 H 1 7.256 0.020 . 1 . . . . 7 PHE HD# . 6604 1 86 . 1 1 7 7 PHE HD2 H 1 7.256 0.020 . 1 . . . . 7 PHE HD# . 6604 1 87 . 1 1 7 7 PHE HE1 H 1 7.329 0.020 . 1 . . . . 7 PHE HE# . 6604 1 88 . 1 1 7 7 PHE HE2 H 1 7.329 0.020 . 1 . . . . 7 PHE HE# . 6604 1 89 . 1 1 7 7 PHE HZ H 1 7.400 0.020 . 1 . . . . 7 PHE HZ . 6604 1 90 . 1 1 7 7 PHE CA C 13 55.957 0.400 . 1 . . . . 7 PHE CA . 6604 1 91 . 1 1 7 7 PHE CB C 13 39.194 0.400 . 1 . . . . 7 PHE CB . 6604 1 92 . 1 1 7 7 PHE CD1 C 13 130.959 0.400 . 1 . . . . 7 PHE CD# . 6604 1 93 . 1 1 7 7 PHE CD2 C 13 130.959 0.400 . 1 . . . . 7 PHE CD# . 6604 1 94 . 1 1 7 7 PHE CE1 C 13 131.914 0.400 . 1 . . . . 7 PHE CE# . 6604 1 95 . 1 1 7 7 PHE CE2 C 13 131.914 0.400 . 1 . . . . 7 PHE CE# . 6604 1 96 . 1 1 7 7 PHE CZ C 13 129.528 0.400 . 1 . . . . 7 PHE CZ . 6604 1 97 . 1 1 7 7 PHE N N 15 130.274 0.100 . 1 . . . . 7 PHE N . 6604 1 98 . 1 1 8 8 GLY H H 1 5.606 0.020 . 1 . . . . 8 GLY HN . 6604 1 99 . 1 1 8 8 GLY HA2 H 1 3.873 0.020 . 1 . . . . 8 GLY HA1 . 6604 1 100 . 1 1 8 8 GLY HA3 H 1 3.580 0.020 . 1 . . . . 8 GLY HA2 . 6604 1 101 . 1 1 8 8 GLY C C 13 174.631 0.400 . 1 . . . . 8 GLY CO . 6604 1 102 . 1 1 8 8 GLY CA C 13 46.686 0.400 . 1 . . . . 8 GLY CA . 6604 1 103 . 1 1 8 8 GLY N N 15 104.194 0.100 . 1 . . . . 8 GLY N . 6604 1 104 . 1 1 9 9 LYS H H 1 8.739 0.020 . 1 . . . . 9 LYS HN . 6604 1 105 . 1 1 9 9 LYS HA H 1 4.413 0.020 . 1 . . . . 9 LYS HA . 6604 1 106 . 1 1 9 9 LYS HB2 H 1 2.006 0.020 . 2 . . . . 9 LYS HB1 . 6604 1 107 . 1 1 9 9 LYS HB3 H 1 1.675 0.020 . 2 . . . . 9 LYS HB2 . 6604 1 108 . 1 1 9 9 LYS HG2 H 1 1.373 0.020 . 2 . . . . 9 LYS HG1 . 6604 1 109 . 1 1 9 9 LYS HG3 H 1 1.439 0.020 . 2 . . . . 9 LYS HG2 . 6604 1 110 . 1 1 9 9 LYS HD2 H 1 1.708 0.020 . 2 . . . . 9 LYS HD1 . 6604 1 111 . 1 1 9 9 LYS HE2 H 1 3.060 0.020 . 1 . . . . 9 LYS HE1 . 6604 1 112 . 1 1 9 9 LYS C C 13 175.900 0.400 . 1 . . . . 9 LYS CO . 6604 1 113 . 1 1 9 9 LYS CA C 13 55.195 0.400 . 1 . . . . 9 LYS CA . 6604 1 114 . 1 1 9 9 LYS CB C 13 30.153 0.400 . 1 . . . . 9 LYS CB . 6604 1 115 . 1 1 9 9 LYS CG C 13 24.010 0.400 . 1 . . . . 9 LYS CG . 6604 1 116 . 1 1 9 9 LYS CD C 13 28.424 0.400 . 1 . . . . 9 LYS CD . 6604 1 117 . 1 1 9 9 LYS CE C 13 40.325 0.400 . 1 . . . . 9 LYS CE . 6604 1 118 . 1 1 9 9 LYS N N 15 128.311 0.100 . 1 . . . . 9 LYS N . 6604 1 119 . 1 1 10 10 ILE H H 1 7.269 0.020 . 1 . . . . 10 ILE HN . 6604 1 120 . 1 1 10 10 ILE HA H 1 4.715 0.020 . 1 . . . . 10 ILE HA . 6604 1 121 . 1 1 10 10 ILE HB H 1 1.953 0.020 . 1 . . . . 10 ILE HB . 6604 1 122 . 1 1 10 10 ILE HG12 H 1 1.474 0.020 . 2 . . . . 10 ILE HG11 . 6604 1 123 . 1 1 10 10 ILE HG13 H 1 1.049 0.020 . 2 . . . . 10 ILE HG12 . 6604 1 124 . 1 1 10 10 ILE HG21 H 1 0.984 0.020 . 1 . . . . 10 ILE HG2# . 6604 1 125 . 1 1 10 10 ILE HG22 H 1 0.984 0.020 . 1 . . . . 10 ILE HG2# . 6604 1 126 . 1 1 10 10 ILE HG23 H 1 0.984 0.020 . 1 . . . . 10 ILE HG2# . 6604 1 127 . 1 1 10 10 ILE HD11 H 1 0.785 0.020 . 1 . . . . 10 ILE HD1# . 6604 1 128 . 1 1 10 10 ILE HD12 H 1 0.785 0.020 . 1 . . . . 10 ILE HD1# . 6604 1 129 . 1 1 10 10 ILE HD13 H 1 0.785 0.020 . 1 . . . . 10 ILE HD1# . 6604 1 130 . 1 1 10 10 ILE C C 13 175.670 0.400 . 1 . . . . 10 ILE CO . 6604 1 131 . 1 1 10 10 ILE CA C 13 58.687 0.400 . 1 . . . . 10 ILE CA . 6604 1 132 . 1 1 10 10 ILE CB C 13 39.236 0.400 . 1 . . . . 10 ILE CB . 6604 1 133 . 1 1 10 10 ILE CG1 C 13 25.796 0.400 . 1 . . . . 10 ILE CG1 . 6604 1 134 . 1 1 10 10 ILE CG2 C 13 16.486 0.400 . 1 . . . . 10 ILE CG2 . 6604 1 135 . 1 1 10 10 ILE CD1 C 13 13.374 0.400 . 1 . . . . 10 ILE CD1 . 6604 1 136 . 1 1 10 10 ILE N N 15 120.340 0.100 . 1 . . . . 10 ILE N . 6604 1 137 . 1 1 11 11 THR H H 1 8.240 0.020 . 1 . . . . 11 THR HN . 6604 1 138 . 1 1 11 11 THR HA H 1 4.089 0.020 . 1 . . . . 11 THR HA . 6604 1 139 . 1 1 11 11 THR HB H 1 4.799 0.020 . 1 . . . . 11 THR HB . 6604 1 140 . 1 1 11 11 THR HG21 H 1 1.384 0.020 . 1 . . . . 11 THR HG2# . 6604 1 141 . 1 1 11 11 THR HG22 H 1 1.384 0.020 . 1 . . . . 11 THR HG2# . 6604 1 142 . 1 1 11 11 THR HG23 H 1 1.384 0.020 . 1 . . . . 11 THR HG2# . 6604 1 143 . 1 1 11 11 THR C C 13 176.247 0.400 . 1 . . . . 11 THR CO . 6604 1 144 . 1 1 11 11 THR CA C 13 60.109 0.400 . 1 . . . . 11 THR CA . 6604 1 145 . 1 1 11 11 THR CB C 13 69.975 0.400 . 1 . . . . 11 THR CB . 6604 1 146 . 1 1 11 11 THR CG2 C 13 20.160 0.400 . 1 . . . . 11 THR CG2 . 6604 1 147 . 1 1 11 11 THR N N 15 114.295 0.100 . 1 . . . . 11 THR N . 6604 1 148 . 1 1 12 12 ARG H H 1 9.000 0.020 . 1 . . . . 12 ARG HN . 6604 1 149 . 1 1 12 12 ARG HA H 1 3.856 0.020 . 1 . . . . 12 ARG HA . 6604 1 150 . 1 1 12 12 ARG HB2 H 1 1.947 0.020 . 2 . . . . 12 ARG HB1 . 6604 1 151 . 1 1 12 12 ARG HB3 H 1 1.718 0.020 . 2 . . . . 12 ARG HB2 . 6604 1 152 . 1 1 12 12 ARG HG2 H 1 0.484 0.020 . 2 . . . . 12 ARG HG1 . 6604 1 153 . 1 1 12 12 ARG HD2 H 1 2.878 0.020 . 2 . . . . 12 ARG HD1 . 6604 1 154 . 1 1 12 12 ARG HE H 1 7.450 0.020 . 1 . . . . 12 ARG HE . 6604 1 155 . 1 1 12 12 ARG C C 13 180.465 0.400 . 1 . . . . 12 ARG CO . 6604 1 156 . 1 1 12 12 ARG CA C 13 59.259 0.400 . 1 . . . . 12 ARG CA . 6604 1 157 . 1 1 12 12 ARG CB C 13 29.369 0.400 . 1 . . . . 12 ARG CB . 6604 1 158 . 1 1 12 12 ARG CG C 13 25.755 0.400 . 1 . . . . 12 ARG CG . 6604 1 159 . 1 1 12 12 ARG CD C 13 40.983 0.400 . 1 . . . . 12 ARG CD . 6604 1 160 . 1 1 12 12 ARG N N 15 122.929 0.100 . 1 . . . . 12 ARG N . 6604 1 161 . 1 1 12 12 ARG NE N 15 84.494 0.100 . 1 . . . . 12 ARG NE . 6604 1 162 . 1 1 13 13 ARG H H 1 8.942 0.020 . 1 . . . . 13 ARG HN . 6604 1 163 . 1 1 13 13 ARG HA H 1 4.009 0.020 . 1 . . . . 13 ARG HA . 6604 1 164 . 1 1 13 13 ARG HB2 H 1 1.819 0.020 . 2 . . . . 13 ARG HB1 . 6604 1 165 . 1 1 13 13 ARG HB3 H 1 1.847 0.020 . 2 . . . . 13 ARG HB2 . 6604 1 166 . 1 1 13 13 ARG HG2 H 1 1.678 0.020 . 1 . . . . 13 ARG HG1 . 6604 1 167 . 1 1 13 13 ARG HG3 H 1 1.678 0.020 . 1 . . . . 13 ARG HG2 . 6604 1 168 . 1 1 13 13 ARG HD2 H 1 3.214 0.020 . 1 . . . . 13 ARG HD1 . 6604 1 169 . 1 1 13 13 ARG HD3 H 1 3.214 0.020 . 1 . . . . 13 ARG HD2 . 6604 1 170 . 1 1 13 13 ARG HE H 1 7.179 0.020 . 1 . . . . 13 ARG HE . 6604 1 171 . 1 1 13 13 ARG C C 13 179.452 0.400 . 1 . . . . 13 ARG CO . 6604 1 172 . 1 1 13 13 ARG CA C 13 58.272 0.400 . 1 . . . . 13 ARG CA . 6604 1 173 . 1 1 13 13 ARG CB C 13 28.864 0.400 . 1 . . . . 13 ARG CB . 6604 1 174 . 1 1 13 13 ARG CG C 13 26.754 0.400 . 1 . . . . 13 ARG CG . 6604 1 175 . 1 1 13 13 ARG CD C 13 41.970 0.400 . 1 . . . . 13 ARG CD . 6604 1 176 . 1 1 13 13 ARG N N 15 120.152 0.100 . 1 . . . . 13 ARG N . 6604 1 177 . 1 1 13 13 ARG NE N 15 83.961 0.100 . 1 . . . . 13 ARG NE . 6604 1 178 . 1 1 14 14 GLU H H 1 8.045 0.020 . 1 . . . . 14 GLU HN . 6604 1 179 . 1 1 14 14 GLU HA H 1 4.301 0.020 . 1 . . . . 14 GLU HA . 6604 1 180 . 1 1 14 14 GLU HB2 H 1 2.170 0.020 . 2 . . . . 14 GLU HB1 . 6604 1 181 . 1 1 14 14 GLU HB3 H 1 1.969 0.020 . 2 . . . . 14 GLU HB2 . 6604 1 182 . 1 1 14 14 GLU HG2 H 1 2.325 0.020 . 2 . . . . 14 GLU HG1 . 6604 1 183 . 1 1 14 14 GLU HG3 H 1 2.267 0.020 . 2 . . . . 14 GLU HG2 . 6604 1 184 . 1 1 14 14 GLU C C 13 179.311 0.400 . 1 . . . . 14 GLU CO . 6604 1 185 . 1 1 14 14 GLU CA C 13 57.516 0.400 . 1 . . . . 14 GLU CA . 6604 1 186 . 1 1 14 14 GLU CB C 13 28.308 0.400 . 1 . . . . 14 GLU CB . 6604 1 187 . 1 1 14 14 GLU CG C 13 34.591 0.400 . 1 . . . . 14 GLU CG . 6604 1 188 . 1 1 14 14 GLU N N 15 121.632 0.100 . 1 . . . . 14 GLU N . 6604 1 189 . 1 1 15 15 SER H H 1 8.478 0.020 . 1 . . . . 15 SER HN . 6604 1 190 . 1 1 15 15 SER HA H 1 3.923 0.020 . 1 . . . . 15 SER HA . 6604 1 191 . 1 1 15 15 SER HB2 H 1 3.828 0.020 . 2 . . . . 15 SER HB1 . 6604 1 192 . 1 1 15 15 SER HB3 H 1 3.890 0.020 . 2 . . . . 15 SER HB2 . 6604 1 193 . 1 1 15 15 SER C C 13 175.850 0.400 . 1 . . . . 15 SER CO . 6604 1 194 . 1 1 15 15 SER CA C 13 60.957 0.400 . 1 . . . . 15 SER CA . 6604 1 195 . 1 1 15 15 SER CB C 13 62.059 0.400 . 1 . . . . 15 SER CB . 6604 1 196 . 1 1 15 15 SER N N 15 115.911 0.100 . 1 . . . . 15 SER N . 6604 1 197 . 1 1 16 16 GLU H H 1 7.805 0.020 . 1 . . . . 16 GLU HN . 6604 1 198 . 1 1 16 16 GLU HA H 1 3.868 0.020 . 1 . . . . 16 GLU HA . 6604 1 199 . 1 1 16 16 GLU HB2 H 1 2.205 0.020 . 2 . . . . 16 GLU HB1 . 6604 1 200 . 1 1 16 16 GLU HB3 H 1 2.032 0.020 . 2 . . . . 16 GLU HB2 . 6604 1 201 . 1 1 16 16 GLU HG2 H 1 2.868 0.020 . 2 . . . . 16 GLU HG1 . 6604 1 202 . 1 1 16 16 GLU HG3 H 1 1.964 0.020 . 2 . . . . 16 GLU HG2 . 6604 1 203 . 1 1 16 16 GLU CA C 13 59.103 0.400 . 1 . . . . 16 GLU CA . 6604 1 204 . 1 1 16 16 GLU CB C 13 27.223 0.400 . 1 . . . . 16 GLU CB . 6604 1 205 . 1 1 16 16 GLU CG C 13 36.596 0.400 . 1 . . . . 16 GLU CG . 6604 1 206 . 1 1 16 16 GLU N N 15 121.714 0.100 . 1 . . . . 16 GLU N . 6604 1 207 . 1 1 17 17 ARG H H 1 7.746 0.020 . 1 . . . . 17 ARG HN . 6604 1 208 . 1 1 17 17 ARG HA H 1 3.896 0.020 . 1 . . . . 17 ARG HA . 6604 1 209 . 1 1 17 17 ARG HB2 H 1 2.032 0.020 . 2 . . . . 17 ARG HB1 . 6604 1 210 . 1 1 17 17 ARG HB3 H 1 1.851 0.020 . 2 . . . . 17 ARG HB2 . 6604 1 211 . 1 1 17 17 ARG HG2 H 1 1.680 0.020 . 2 . . . . 17 ARG HG1 . 6604 1 212 . 1 1 17 17 ARG HG3 H 1 1.490 0.020 . 2 . . . . 17 ARG HG2 . 6604 1 213 . 1 1 17 17 ARG HD2 H 1 3.328 0.020 . 2 . . . . 17 ARG HD1 . 6604 1 214 . 1 1 17 17 ARG HD3 H 1 3.090 0.020 . 2 . . . . 17 ARG HD2 . 6604 1 215 . 1 1 17 17 ARG HE H 1 7.856 0.020 . 1 . . . . 17 ARG HE . 6604 1 216 . 1 1 17 17 ARG C C 13 180.232 0.400 . 1 . . . . 17 ARG CO . 6604 1 217 . 1 1 17 17 ARG CA C 13 58.225 0.400 . 1 . . . . 17 ARG CA . 6604 1 218 . 1 1 17 17 ARG CB C 13 29.063 0.400 . 1 . . . . 17 ARG CB . 6604 1 219 . 1 1 17 17 ARG CG C 13 26.067 0.400 . 1 . . . . 17 ARG CG . 6604 1 220 . 1 1 17 17 ARG CD C 13 41.421 0.400 . 1 . . . . 17 ARG CD . 6604 1 221 . 1 1 17 17 ARG N N 15 119.513 0.100 . 1 . . . . 17 ARG N . 6604 1 222 . 1 1 17 17 ARG NE N 15 82.629 0.100 . 1 . . . . 17 ARG NE . 6604 1 223 . 1 1 18 18 LEU H H 1 7.622 0.020 . 1 . . . . 18 LEU HN . 6604 1 224 . 1 1 18 18 LEU HA H 1 3.936 0.020 . 1 . . . . 18 LEU HA . 6604 1 225 . 1 1 18 18 LEU HB2 H 1 1.705 0.020 . 2 . . . . 18 LEU HB1 . 6604 1 226 . 1 1 18 18 LEU HB3 H 1 1.323 0.020 . 2 . . . . 18 LEU HB2 . 6604 1 227 . 1 1 18 18 LEU HG H 1 1.769 0.020 . 1 . . . . 18 LEU HG . 6604 1 228 . 1 1 18 18 LEU HD11 H 1 0.851 0.020 . 2 . . . . 18 LEU HD1# . 6604 1 229 . 1 1 18 18 LEU HD12 H 1 0.851 0.020 . 2 . . . . 18 LEU HD1# . 6604 1 230 . 1 1 18 18 LEU HD13 H 1 0.851 0.020 . 2 . . . . 18 LEU HD1# . 6604 1 231 . 1 1 18 18 LEU HD21 H 1 0.813 0.020 . 2 . . . . 18 LEU HD2# . 6604 1 232 . 1 1 18 18 LEU HD22 H 1 0.813 0.020 . 2 . . . . 18 LEU HD2# . 6604 1 233 . 1 1 18 18 LEU HD23 H 1 0.813 0.020 . 2 . . . . 18 LEU HD2# . 6604 1 234 . 1 1 18 18 LEU C C 13 180.633 0.400 . 1 . . . . 18 LEU CO . 6604 1 235 . 1 1 18 18 LEU CA C 13 55.941 0.400 . 1 . . . . 18 LEU CA . 6604 1 236 . 1 1 18 18 LEU CB C 13 42.188 0.400 . 1 . . . . 18 LEU CB . 6604 1 237 . 1 1 18 18 LEU CG C 13 26.152 0.400 . 1 . . . . 18 LEU CG . 6604 1 238 . 1 1 18 18 LEU CD1 C 13 21.388 0.400 . 2 . . . . 18 LEU CD1 . 6604 1 239 . 1 1 18 18 LEU CD2 C 13 25.190 0.400 . 2 . . . . 18 LEU CD2 . 6604 1 240 . 1 1 18 18 LEU N N 15 116.591 0.100 . 1 . . . . 18 LEU N . 6604 1 241 . 1 1 19 19 LEU H H 1 8.064 0.020 . 1 . . . . 19 LEU HN . 6604 1 242 . 1 1 19 19 LEU HA H 1 3.869 0.020 . 1 . . . . 19 LEU HA . 6604 1 243 . 1 1 19 19 LEU HB2 H 1 1.763 0.020 . 2 . . . . 19 LEU HB1 . 6604 1 244 . 1 1 19 19 LEU HB3 H 1 1.067 0.020 . 2 . . . . 19 LEU HB2 . 6604 1 245 . 1 1 19 19 LEU HG H 1 1.676 0.020 . 1 . . . . 19 LEU HG . 6604 1 246 . 1 1 19 19 LEU HD11 H 1 0.597 0.020 . 2 . . . . 19 LEU HD1# . 6604 1 247 . 1 1 19 19 LEU HD12 H 1 0.597 0.020 . 2 . . . . 19 LEU HD1# . 6604 1 248 . 1 1 19 19 LEU HD13 H 1 0.597 0.020 . 2 . . . . 19 LEU HD1# . 6604 1 249 . 1 1 19 19 LEU HD21 H 1 0.561 0.020 . 2 . . . . 19 LEU HD2# . 6604 1 250 . 1 1 19 19 LEU HD22 H 1 0.561 0.020 . 2 . . . . 19 LEU HD2# . 6604 1 251 . 1 1 19 19 LEU HD23 H 1 0.561 0.020 . 2 . . . . 19 LEU HD2# . 6604 1 252 . 1 1 19 19 LEU C C 13 179.595 0.400 . 1 . . . . 19 LEU CO . 6604 1 253 . 1 1 19 19 LEU CA C 13 55.941 0.400 . 1 . . . . 19 LEU CA . 6604 1 254 . 1 1 19 19 LEU CB C 13 42.428 0.400 . 1 . . . . 19 LEU CB . 6604 1 255 . 1 1 19 19 LEU CG C 13 26.661 0.400 . 1 . . . . 19 LEU CG . 6604 1 256 . 1 1 19 19 LEU CD1 C 13 22.412 0.400 . 2 . . . . 19 LEU CD1 . 6604 1 257 . 1 1 19 19 LEU CD2 C 13 26.506 0.400 . 2 . . . . 19 LEU CD2 . 6604 1 258 . 1 1 19 19 LEU N N 15 118.846 0.100 . 1 . . . . 19 LEU N . 6604 1 259 . 1 1 20 20 LEU H H 1 8.047 0.020 . 1 . . . . 20 LEU HN . 6604 1 260 . 1 1 20 20 LEU HA H 1 4.211 0.020 . 1 . . . . 20 LEU HA . 6604 1 261 . 1 1 20 20 LEU HB2 H 1 1.800 0.020 . 2 . . . . 20 LEU HB1 . 6604 1 262 . 1 1 20 20 LEU HB3 H 1 1.570 0.020 . 2 . . . . 20 LEU HB2 . 6604 1 263 . 1 1 20 20 LEU HG H 1 1.603 0.020 . 1 . . . . 20 LEU HG . 6604 1 264 . 1 1 20 20 LEU HD11 H 1 0.792 0.020 . 2 . . . . 20 LEU HD1# . 6604 1 265 . 1 1 20 20 LEU HD12 H 1 0.792 0.020 . 2 . . . . 20 LEU HD1# . 6604 1 266 . 1 1 20 20 LEU HD13 H 1 0.792 0.020 . 2 . . . . 20 LEU HD1# . 6604 1 267 . 1 1 20 20 LEU HD21 H 1 0.706 0.020 . 2 . . . . 20 LEU HD2# . 6604 1 268 . 1 1 20 20 LEU HD22 H 1 0.706 0.020 . 2 . . . . 20 LEU HD2# . 6604 1 269 . 1 1 20 20 LEU HD23 H 1 0.706 0.020 . 2 . . . . 20 LEU HD2# . 6604 1 270 . 1 1 20 20 LEU C C 13 175.676 0.400 . 1 . . . . 20 LEU CO . 6604 1 271 . 1 1 20 20 LEU CA C 13 53.992 0.400 . 1 . . . . 20 LEU CA . 6604 1 272 . 1 1 20 20 LEU CB C 13 39.383 0.400 . 1 . . . . 20 LEU CB . 6604 1 273 . 1 1 20 20 LEU CG C 13 24.964 0.400 . 1 . . . . 20 LEU CG . 6604 1 274 . 1 1 20 20 LEU CD1 C 13 24.532 0.400 . 2 . . . . 20 LEU CD1 . 6604 1 275 . 1 1 20 20 LEU CD2 C 13 21.461 0.400 . 2 . . . . 20 LEU CD2 . 6604 1 276 . 1 1 20 20 LEU N N 15 119.407 0.100 . 1 . . . . 20 LEU N . 6604 1 277 . 1 1 21 21 ASN H H 1 6.577 0.020 . 1 . . . . 21 ASN HN . 6604 1 278 . 1 1 21 21 ASN HA H 1 4.715 0.020 . 1 . . . . 21 ASN HA . 6604 1 279 . 1 1 21 21 ASN HB2 H 1 2.895 0.020 . 2 . . . . 21 ASN HB1 . 6604 1 280 . 1 1 21 21 ASN HB3 H 1 2.897 0.020 . 2 . . . . 21 ASN HB2 . 6604 1 281 . 1 1 21 21 ASN HD21 H 1 7.026 0.020 . 1 . . . . 21 ASN HD21 . 6604 1 282 . 1 1 21 21 ASN HD22 H 1 7.606 0.020 . 1 . . . . 21 ASN HD22 . 6604 1 283 . 1 1 21 21 ASN CA C 13 50.608 0.400 . 1 . . . . 21 ASN CA . 6604 1 284 . 1 1 21 21 ASN CB C 13 38.302 0.400 . 1 . . . . 21 ASN CB . 6604 1 285 . 1 1 21 21 ASN CG C 13 177.319 0.400 . 1 . . . . 21 ASN CG . 6604 1 286 . 1 1 21 21 ASN N N 15 120.199 0.100 . 1 . . . . 21 ASN N . 6604 1 287 . 1 1 21 21 ASN ND2 N 15 112.798 0.100 . 1 . . . . 21 ASN ND2 . 6604 1 288 . 1 1 22 22 PRO HA H 1 4.326 0.020 . 1 . . . . 22 PRO HA . 6604 1 289 . 1 1 22 22 PRO HB2 H 1 2.301 0.020 . 2 . . . . 22 PRO HB1 . 6604 1 290 . 1 1 22 22 PRO HB3 H 1 2.030 0.020 . 2 . . . . 22 PRO HB2 . 6604 1 291 . 1 1 22 22 PRO HG2 H 1 2.044 0.020 . 2 . . . . 22 PRO HG1 . 6604 1 292 . 1 1 22 22 PRO HG3 H 1 1.970 0.020 . 2 . . . . 22 PRO HG2 . 6604 1 293 . 1 1 22 22 PRO HD2 H 1 3.950 0.020 . 2 . . . . 22 PRO HD1 . 6604 1 294 . 1 1 22 22 PRO HD3 H 1 3.835 0.020 . 2 . . . . 22 PRO HD2 . 6604 1 295 . 1 1 22 22 PRO C C 13 177.740 0.400 . 1 . . . . 22 PRO CO . 6604 1 296 . 1 1 22 22 PRO CA C 13 61.576 0.400 . 1 . . . . 22 PRO CA . 6604 1 297 . 1 1 22 22 PRO CB C 13 31.099 0.400 . 1 . . . . 22 PRO CB . 6604 1 298 . 1 1 22 22 PRO CG C 13 25.850 0.400 . 1 . . . . 22 PRO CG . 6604 1 299 . 1 1 22 22 PRO CD C 13 50.254 0.400 . 1 . . . . 22 PRO CD . 6604 1 300 . 1 1 23 23 GLU H H 1 8.111 0.020 . 1 . . . . 23 GLU HN . 6604 1 301 . 1 1 23 23 GLU HA H 1 4.150 0.020 . 1 . . . . 23 GLU HA . 6604 1 302 . 1 1 23 23 GLU HB2 H 1 2.088 0.020 . 2 . . . . 23 GLU HB1 . 6604 1 303 . 1 1 23 23 GLU HB3 H 1 1.795 0.020 . 2 . . . . 23 GLU HB2 . 6604 1 304 . 1 1 23 23 GLU HG2 H 1 2.326 0.020 . 2 . . . . 23 GLU HG1 . 6604 1 305 . 1 1 23 23 GLU HG3 H 1 2.233 0.020 . 2 . . . . 23 GLU HG2 . 6604 1 306 . 1 1 23 23 GLU C C 13 177.875 0.400 . 1 . . . . 23 GLU CO . 6604 1 307 . 1 1 23 23 GLU CA C 13 55.356 0.400 . 1 . . . . 23 GLU CA . 6604 1 308 . 1 1 23 23 GLU CB C 13 28.221 0.400 . 1 . . . . 23 GLU CB . 6604 1 309 . 1 1 23 23 GLU CG C 13 35.067 0.400 . 1 . . . . 23 GLU CG . 6604 1 310 . 1 1 23 23 GLU N N 15 116.832 0.100 . 1 . . . . 23 GLU N . 6604 1 311 . 1 1 24 24 ASN H H 1 7.910 0.020 . 1 . . . . 24 ASN HN . 6604 1 312 . 1 1 24 24 ASN HA H 1 4.917 0.020 . 1 . . . . 24 ASN HA . 6604 1 313 . 1 1 24 24 ASN HB2 H 1 3.075 0.020 . 2 . . . . 24 ASN HB1 . 6604 1 314 . 1 1 24 24 ASN HB3 H 1 2.952 0.020 . 2 . . . . 24 ASN HB2 . 6604 1 315 . 1 1 24 24 ASN HD21 H 1 6.267 0.020 . 1 . . . . 24 ASN HD21 . 6604 1 316 . 1 1 24 24 ASN HD22 H 1 7.140 0.020 . 1 . . . . 24 ASN HD22 . 6604 1 317 . 1 1 24 24 ASN CA C 13 49.627 0.400 . 1 . . . . 24 ASN CA . 6604 1 318 . 1 1 24 24 ASN CB C 13 36.176 0.400 . 1 . . . . 24 ASN CB . 6604 1 319 . 1 1 24 24 ASN CG C 13 175.899 0.400 . 1 . . . . 24 ASN CG . 6604 1 320 . 1 1 24 24 ASN N N 15 119.867 0.100 . 1 . . . . 24 ASN N . 6604 1 321 . 1 1 24 24 ASN ND2 N 15 109.786 0.100 . 1 . . . . 24 ASN ND2 . 6604 1 322 . 1 1 25 25 PRO HA H 1 4.521 0.020 . 1 . . . . 25 PRO HA . 6604 1 323 . 1 1 25 25 PRO HB2 H 1 2.263 0.020 . 2 . . . . 25 PRO HB1 . 6604 1 324 . 1 1 25 25 PRO HB3 H 1 1.844 0.020 . 2 . . . . 25 PRO HB2 . 6604 1 325 . 1 1 25 25 PRO HG2 H 1 1.944 0.020 . 2 . . . . 25 PRO HG1 . 6604 1 326 . 1 1 25 25 PRO HG3 H 1 1.732 0.020 . 2 . . . . 25 PRO HG2 . 6604 1 327 . 1 1 25 25 PRO HD2 H 1 3.913 0.020 . 2 . . . . 25 PRO HD1 . 6604 1 328 . 1 1 25 25 PRO HD3 H 1 3.734 0.020 . 2 . . . . 25 PRO HD2 . 6604 1 329 . 1 1 25 25 PRO C C 13 177.185 0.400 . 1 . . . . 25 PRO CO . 6604 1 330 . 1 1 25 25 PRO CA C 13 60.299 0.400 . 1 . . . . 25 PRO CA . 6604 1 331 . 1 1 25 25 PRO CB C 13 31.558 0.400 . 1 . . . . 25 PRO CB . 6604 1 332 . 1 1 25 25 PRO CG C 13 25.980 0.400 . 1 . . . . 25 PRO CG . 6604 1 333 . 1 1 25 25 PRO CD C 13 49.621 0.400 . 1 . . . . 25 PRO CD . 6604 1 334 . 1 1 26 26 ARG H H 1 8.472 0.020 . 1 . . . . 26 ARG HN . 6604 1 335 . 1 1 26 26 ARG HA H 1 3.846 0.020 . 1 . . . . 26 ARG HA . 6604 1 336 . 1 1 26 26 ARG HB2 H 1 1.478 0.020 . 2 . . . . 26 ARG HB1 . 6604 1 337 . 1 1 26 26 ARG HB3 H 1 1.272 0.020 . 2 . . . . 26 ARG HB2 . 6604 1 338 . 1 1 26 26 ARG HG2 H 1 1.682 0.020 . 2 . . . . 26 ARG HG1 . 6604 1 339 . 1 1 26 26 ARG HG3 H 1 1.219 0.020 . 2 . . . . 26 ARG HG2 . 6604 1 340 . 1 1 26 26 ARG HD2 H 1 3.172 0.020 . 2 . . . . 26 ARG HD1 . 6604 1 341 . 1 1 26 26 ARG HD3 H 1 3.071 0.020 . 2 . . . . 26 ARG HD2 . 6604 1 342 . 1 1 26 26 ARG HE H 1 7.291 0.020 . 1 . . . . 26 ARG HE . 6604 1 343 . 1 1 26 26 ARG C C 13 177.940 0.400 . 1 . . . . 26 ARG CO . 6604 1 344 . 1 1 26 26 ARG CA C 13 56.795 0.400 . 1 . . . . 26 ARG CA . 6604 1 345 . 1 1 26 26 ARG CB C 13 29.167 0.400 . 1 . . . . 26 ARG CB . 6604 1 346 . 1 1 26 26 ARG CG C 13 25.854 0.400 . 1 . . . . 26 ARG CG . 6604 1 347 . 1 1 26 26 ARG CD C 13 42.937 0.400 . 1 . . . . 26 ARG CD . 6604 1 348 . 1 1 26 26 ARG N N 15 122.114 0.100 . 1 . . . . 26 ARG N . 6604 1 349 . 1 1 26 26 ARG NE N 15 84.086 0.100 . 1 . . . . 26 ARG NE . 6604 1 350 . 1 1 27 27 GLY H H 1 8.640 0.020 . 1 . . . . 27 GLY HN . 6604 1 351 . 1 1 27 27 GLY HA2 H 1 4.459 0.020 . 1 . . . . 27 GLY HA1 . 6604 1 352 . 1 1 27 27 GLY HA3 H 1 3.426 0.020 . 1 . . . . 27 GLY HA2 . 6604 1 353 . 1 1 27 27 GLY C C 13 175.138 0.400 . 1 . . . . 27 GLY CO . 6604 1 354 . 1 1 27 27 GLY CA C 13 44.542 0.400 . 1 . . . . 27 GLY CA . 6604 1 355 . 1 1 27 27 GLY N N 15 113.914 0.100 . 1 . . . . 27 GLY N . 6604 1 356 . 1 1 28 28 THR H H 1 7.839 0.020 . 1 . . . . 28 THR HN . 6604 1 357 . 1 1 28 28 THR HA H 1 5.470 0.020 . 1 . . . . 28 THR HA . 6604 1 358 . 1 1 28 28 THR HB H 1 4.109 0.020 . 1 . . . . 28 THR HB . 6604 1 359 . 1 1 28 28 THR HG21 H 1 1.066 0.020 . 1 . . . . 28 THR HG2# . 6604 1 360 . 1 1 28 28 THR HG22 H 1 1.066 0.020 . 1 . . . . 28 THR HG2# . 6604 1 361 . 1 1 28 28 THR HG23 H 1 1.066 0.020 . 1 . . . . 28 THR HG2# . 6604 1 362 . 1 1 28 28 THR C C 13 175.107 0.400 . 1 . . . . 28 THR CO . 6604 1 363 . 1 1 28 28 THR CA C 13 63.122 0.400 . 1 . . . . 28 THR CA . 6604 1 364 . 1 1 28 28 THR CB C 13 66.336 0.400 . 1 . . . . 28 THR CB . 6604 1 365 . 1 1 28 28 THR CG2 C 13 20.247 0.400 . 1 . . . . 28 THR CG2 . 6604 1 366 . 1 1 28 28 THR N N 15 122.860 0.100 . 1 . . . . 28 THR N . 6604 1 367 . 1 1 29 29 PHE H H 1 8.514 0.020 . 1 . . . . 29 PHE HN . 6604 1 368 . 1 1 29 29 PHE HA H 1 6.295 0.020 . 1 . . . . 29 PHE HA . 6604 1 369 . 1 1 29 29 PHE HB2 H 1 3.029 0.020 . 2 . . . . 29 PHE HB1 . 6604 1 370 . 1 1 29 29 PHE HB3 H 1 2.919 0.020 . 2 . . . . 29 PHE HB2 . 6604 1 371 . 1 1 29 29 PHE HD1 H 1 7.573 0.020 . 1 . . . . 29 PHE HD# . 6604 1 372 . 1 1 29 29 PHE HD2 H 1 7.573 0.020 . 1 . . . . 29 PHE HD# . 6604 1 373 . 1 1 29 29 PHE C C 13 172.863 0.400 . 1 . . . . 29 PHE CO . 6604 1 374 . 1 1 29 29 PHE CA C 13 54.856 0.400 . 1 . . . . 29 PHE CA . 6604 1 375 . 1 1 29 29 PHE CB C 13 44.117 0.400 . 1 . . . . 29 PHE CB . 6604 1 376 . 1 1 29 29 PHE CD1 C 13 133.957 0.400 . 1 . . . . 29 PHE CD# . 6604 1 377 . 1 1 29 29 PHE CD2 C 13 133.957 0.400 . 1 . . . . 29 PHE CD# . 6604 1 378 . 1 1 29 29 PHE N N 15 121.410 0.100 . 1 . . . . 29 PHE N . 6604 1 379 . 1 1 30 30 LEU H H 1 8.784 0.020 . 1 . . . . 30 LEU HN . 6604 1 380 . 1 1 30 30 LEU HA H 1 4.681 0.020 . 1 . . . . 30 LEU HA . 6604 1 381 . 1 1 30 30 LEU HB2 H 1 1.365 0.020 . 2 . . . . 30 LEU HB1 . 6604 1 382 . 1 1 30 30 LEU HB3 H 1 1.346 0.020 . 2 . . . . 30 LEU HB2 . 6604 1 383 . 1 1 30 30 LEU HG H 1 1.647 0.020 . 1 . . . . 30 LEU HG . 6604 1 384 . 1 1 30 30 LEU HD11 H 1 0.632 0.020 . 2 . . . . 30 LEU HD1# . 6604 1 385 . 1 1 30 30 LEU HD12 H 1 0.632 0.020 . 2 . . . . 30 LEU HD1# . 6604 1 386 . 1 1 30 30 LEU HD13 H 1 0.632 0.020 . 2 . . . . 30 LEU HD1# . 6604 1 387 . 1 1 30 30 LEU HD21 H 1 0.150 0.020 . 2 . . . . 30 LEU HD2# . 6604 1 388 . 1 1 30 30 LEU HD22 H 1 0.150 0.020 . 2 . . . . 30 LEU HD2# . 6604 1 389 . 1 1 30 30 LEU HD23 H 1 0.150 0.020 . 2 . . . . 30 LEU HD2# . 6604 1 390 . 1 1 30 30 LEU C C 13 175.276 0.400 . 1 . . . . 30 LEU CO . 6604 1 391 . 1 1 30 30 LEU CA C 13 53.123 0.400 . 1 . . . . 30 LEU CA . 6604 1 392 . 1 1 30 30 LEU CB C 13 44.799 0.400 . 1 . . . . 30 LEU CB . 6604 1 393 . 1 1 30 30 LEU CG C 13 23.266 0.400 . 1 . . . . 30 LEU CG . 6604 1 394 . 1 1 30 30 LEU CD1 C 13 24.386 0.400 . 2 . . . . 30 LEU CD1 . 6604 1 395 . 1 1 30 30 LEU CD2 C 13 25.848 0.400 . 2 . . . . 30 LEU CD2 . 6604 1 396 . 1 1 30 30 LEU N N 15 113.481 0.100 . 1 . . . . 30 LEU N . 6604 1 397 . 1 1 31 31 VAL H H 1 9.269 0.020 . 1 . . . . 31 VAL HN . 6604 1 398 . 1 1 31 31 VAL HA H 1 5.659 0.020 . 1 . . . . 31 VAL HA . 6604 1 399 . 1 1 31 31 VAL HB H 1 2.567 0.020 . 1 . . . . 31 VAL HB . 6604 1 400 . 1 1 31 31 VAL HG11 H 1 1.294 0.020 . 2 . . . . 31 VAL HG1# . 6604 1 401 . 1 1 31 31 VAL HG12 H 1 1.294 0.020 . 2 . . . . 31 VAL HG1# . 6604 1 402 . 1 1 31 31 VAL HG13 H 1 1.294 0.020 . 2 . . . . 31 VAL HG1# . 6604 1 403 . 1 1 31 31 VAL HG21 H 1 1.015 0.020 . 2 . . . . 31 VAL HG2# . 6604 1 404 . 1 1 31 31 VAL HG22 H 1 1.015 0.020 . 2 . . . . 31 VAL HG2# . 6604 1 405 . 1 1 31 31 VAL HG23 H 1 1.015 0.020 . 2 . . . . 31 VAL HG2# . 6604 1 406 . 1 1 31 31 VAL C C 13 173.928 0.400 . 1 . . . . 31 VAL CO . 6604 1 407 . 1 1 31 31 VAL CA C 13 59.397 0.400 . 1 . . . . 31 VAL CA . 6604 1 408 . 1 1 31 31 VAL CB C 13 33.182 0.400 . 1 . . . . 31 VAL CB . 6604 1 409 . 1 1 31 31 VAL CG1 C 13 21.137 0.400 . 2 . . . . 31 VAL CG1 . 6604 1 410 . 1 1 31 31 VAL CG2 C 13 21.556 0.400 . 2 . . . . 31 VAL CG2 . 6604 1 411 . 1 1 31 31 VAL N N 15 120.151 0.100 . 1 . . . . 31 VAL N . 6604 1 412 . 1 1 32 32 ARG H H 1 9.298 0.020 . 1 . . . . 32 ARG HN . 6604 1 413 . 1 1 32 32 ARG HA H 1 5.280 0.020 . 1 . . . . 32 ARG HA . 6604 1 414 . 1 1 32 32 ARG HB2 H 1 1.403 0.020 . 2 . . . . 32 ARG HB1 . 6604 1 415 . 1 1 32 32 ARG HB3 H 1 2.224 0.020 . 2 . . . . 32 ARG HB2 . 6604 1 416 . 1 1 32 32 ARG HG2 H 1 1.483 0.020 . 2 . . . . 32 ARG HG1 . 6604 1 417 . 1 1 32 32 ARG HG3 H 1 1.556 0.020 . 2 . . . . 32 ARG HG2 . 6604 1 418 . 1 1 32 32 ARG HD2 H 1 2.748 0.020 . 2 . . . . 32 ARG HD1 . 6604 1 419 . 1 1 32 32 ARG HD3 H 1 3.283 0.020 . 2 . . . . 32 ARG HD2 . 6604 1 420 . 1 1 32 32 ARG HE H 1 6.421 0.020 . 1 . . . . 32 ARG HE . 6604 1 421 . 1 1 32 32 ARG C C 13 176.510 0.400 . 1 . . . . 32 ARG CO . 6604 1 422 . 1 1 32 32 ARG CA C 13 51.503 0.400 . 1 . . . . 32 ARG CA . 6604 1 423 . 1 1 32 32 ARG CB C 13 33.465 0.400 . 1 . . . . 32 ARG CB . 6604 1 424 . 1 1 32 32 ARG CG C 13 25.394 0.400 . 1 . . . . 32 ARG CG . 6604 1 425 . 1 1 32 32 ARG CD C 13 42.832 0.400 . 1 . . . . 32 ARG CD . 6604 1 426 . 1 1 32 32 ARG N N 15 123.188 0.100 . 1 . . . . 32 ARG N . 6604 1 427 . 1 1 32 32 ARG NE N 15 82.417 0.100 . 1 . . . . 32 ARG NE . 6604 1 428 . 1 1 33 33 GLU H H 1 8.497 0.020 . 1 . . . . 33 GLU HN . 6604 1 429 . 1 1 33 33 GLU HA H 1 4.399 0.020 . 1 . . . . 33 GLU HA . 6604 1 430 . 1 1 33 33 GLU HB2 H 1 1.802 0.020 . 2 . . . . 33 GLU HB1 . 6604 1 431 . 1 1 33 33 GLU HB3 H 1 2.083 0.020 . 2 . . . . 33 GLU HB2 . 6604 1 432 . 1 1 33 33 GLU HG2 H 1 2.437 0.020 . 2 . . . . 33 GLU HG1 . 6604 1 433 . 1 1 33 33 GLU HG3 H 1 2.256 0.020 . 2 . . . . 33 GLU HG2 . 6604 1 434 . 1 1 33 33 GLU C C 13 178.105 0.400 . 1 . . . . 33 GLU CO . 6604 1 435 . 1 1 33 33 GLU CA C 13 56.790 0.400 . 1 . . . . 33 GLU CA . 6604 1 436 . 1 1 33 33 GLU CB C 13 29.416 0.400 . 1 . . . . 33 GLU CB . 6604 1 437 . 1 1 33 33 GLU CG C 13 35.733 0.400 . 1 . . . . 33 GLU CG . 6604 1 438 . 1 1 33 33 GLU N N 15 120.596 0.100 . 1 . . . . 33 GLU N . 6604 1 439 . 1 1 34 34 SER H H 1 7.972 0.020 . 1 . . . . 34 SER HN . 6604 1 440 . 1 1 34 34 SER HA H 1 4.707 0.020 . 1 . . . . 34 SER HA . 6604 1 441 . 1 1 34 34 SER HB2 H 1 4.063 0.020 . 2 . . . . 34 SER HB1 . 6604 1 442 . 1 1 34 34 SER HB3 H 1 3.501 0.020 . 2 . . . . 34 SER HB2 . 6604 1 443 . 1 1 34 34 SER C C 13 176.203 0.400 . 1 . . . . 34 SER CO . 6604 1 444 . 1 1 34 34 SER CA C 13 56.292 0.400 . 1 . . . . 34 SER CA . 6604 1 445 . 1 1 34 34 SER CB C 13 62.949 0.400 . 1 . . . . 34 SER CB . 6604 1 446 . 1 1 34 34 SER N N 15 116.924 0.100 . 1 . . . . 34 SER N . 6604 1 447 . 1 1 35 35 GLU H H 1 10.693 0.020 . 1 . . . . 35 GLU HN . 6604 1 448 . 1 1 35 35 GLU HA H 1 4.286 0.020 . 1 . . . . 35 GLU HA . 6604 1 449 . 1 1 35 35 GLU HB2 H 1 2.273 0.020 . 2 . . . . 35 GLU HB1 . 6604 1 450 . 1 1 35 35 GLU HB3 H 1 2.276 0.020 . 2 . . . . 35 GLU HB2 . 6604 1 451 . 1 1 35 35 GLU HG2 H 1 2.455 0.020 . 2 . . . . 35 GLU HG1 . 6604 1 452 . 1 1 35 35 GLU HG3 H 1 2.290 0.020 . 2 . . . . 35 GLU HG2 . 6604 1 453 . 1 1 35 35 GLU C C 13 179.102 0.400 . 1 . . . . 35 GLU CO . 6604 1 454 . 1 1 35 35 GLU CA C 13 57.262 0.400 . 1 . . . . 35 GLU CA . 6604 1 455 . 1 1 35 35 GLU CB C 13 29.946 0.400 . 1 . . . . 35 GLU CB . 6604 1 456 . 1 1 35 35 GLU CG C 13 35.724 0.400 . 1 . . . . 35 GLU CG . 6604 1 457 . 1 1 35 35 GLU N N 15 131.277 0.100 . 1 . . . . 35 GLU N . 6604 1 458 . 1 1 36 36 THR H H 1 8.182 0.020 . 1 . . . . 36 THR HN . 6604 1 459 . 1 1 36 36 THR HA H 1 4.243 0.020 . 1 . . . . 36 THR HA . 6604 1 460 . 1 1 36 36 THR HB H 1 4.191 0.020 . 1 . . . . 36 THR HB . 6604 1 461 . 1 1 36 36 THR HG21 H 1 1.256 0.020 . 1 . . . . 36 THR HG2# . 6604 1 462 . 1 1 36 36 THR HG22 H 1 1.256 0.020 . 1 . . . . 36 THR HG2# . 6604 1 463 . 1 1 36 36 THR HG23 H 1 1.256 0.020 . 1 . . . . 36 THR HG2# . 6604 1 464 . 1 1 36 36 THR CA C 13 62.633 0.400 . 1 . . . . 36 THR CA . 6604 1 465 . 1 1 36 36 THR CB C 13 69.307 0.400 . 1 . . . . 36 THR CB . 6604 1 466 . 1 1 36 36 THR CG2 C 13 20.465 0.400 . 1 . . . . 36 THR CG2 . 6604 1 467 . 1 1 36 36 THR N N 15 110.010 0.100 . 1 . . . . 36 THR N . 6604 1 468 . 1 1 37 37 THR H H 1 7.749 0.020 . 1 . . . . 37 THR HN . 6604 1 469 . 1 1 37 37 THR HA H 1 4.461 0.020 . 1 . . . . 37 THR HA . 6604 1 470 . 1 1 37 37 THR HB H 1 3.765 0.020 . 1 . . . . 37 THR HB . 6604 1 471 . 1 1 37 37 THR HG21 H 1 1.092 0.020 . 1 . . . . 37 THR HG2# . 6604 1 472 . 1 1 37 37 THR HG22 H 1 1.092 0.020 . 1 . . . . 37 THR HG2# . 6604 1 473 . 1 1 37 37 THR HG23 H 1 1.092 0.020 . 1 . . . . 37 THR HG2# . 6604 1 474 . 1 1 37 37 THR C C 13 173.717 0.400 . 1 . . . . 37 THR CO . 6604 1 475 . 1 1 37 37 THR CA C 13 60.069 0.400 . 1 . . . . 37 THR CA . 6604 1 476 . 1 1 37 37 THR CB C 13 68.602 0.400 . 1 . . . . 37 THR CB . 6604 1 477 . 1 1 37 37 THR CG2 C 13 20.457 0.400 . 1 . . . . 37 THR CG2 . 6604 1 478 . 1 1 37 37 THR N N 15 119.647 0.100 . 1 . . . . 37 THR N . 6604 1 479 . 1 1 38 38 LYS H H 1 8.508 0.020 . 1 . . . . 38 LYS HN . 6604 1 480 . 1 1 38 38 LYS HA H 1 4.148 0.020 . 1 . . . . 38 LYS HA . 6604 1 481 . 1 1 38 38 LYS HB2 H 1 1.779 0.020 . 2 . . . . 38 LYS HB1 . 6604 1 482 . 1 1 38 38 LYS HB3 H 1 1.702 0.020 . 2 . . . . 38 LYS HB2 . 6604 1 483 . 1 1 38 38 LYS HG2 H 1 1.407 0.020 . 2 . . . . 38 LYS HG1 . 6604 1 484 . 1 1 38 38 LYS HG3 H 1 1.506 0.020 . 2 . . . . 38 LYS HG2 . 6604 1 485 . 1 1 38 38 LYS HD2 H 1 1.659 0.020 . 1 . . . . 38 LYS HD1 . 6604 1 486 . 1 1 38 38 LYS HD3 H 1 1.659 0.020 . 1 . . . . 38 LYS HD2 . 6604 1 487 . 1 1 38 38 LYS HE2 H 1 2.995 0.020 . 1 . . . . 38 LYS HE1 . 6604 1 488 . 1 1 38 38 LYS HE3 H 1 3.052 0.020 . 1 . . . . 38 LYS HE2 . 6604 1 489 . 1 1 38 38 LYS C C 13 178.760 0.400 . 1 . . . . 38 LYS CO . 6604 1 490 . 1 1 38 38 LYS CA C 13 56.395 0.400 . 1 . . . . 38 LYS CA . 6604 1 491 . 1 1 38 38 LYS CB C 13 30.566 0.400 . 1 . . . . 38 LYS CB . 6604 1 492 . 1 1 38 38 LYS CG C 13 23.571 0.400 . 1 . . . . 38 LYS CG . 6604 1 493 . 1 1 38 38 LYS CD C 13 27.164 0.400 . 1 . . . . 38 LYS CD . 6604 1 494 . 1 1 38 38 LYS CE C 13 39.593 0.400 . 1 . . . . 38 LYS CE . 6604 1 495 . 1 1 38 38 LYS N N 15 128.108 0.100 . 1 . . . . 38 LYS N . 6604 1 496 . 1 1 39 39 GLY H H 1 8.820 0.020 . 1 . . . . 39 GLY HN . 6604 1 497 . 1 1 39 39 GLY HA2 H 1 4.195 0.020 . 1 . . . . 39 GLY HA1 . 6604 1 498 . 1 1 39 39 GLY HA3 H 1 3.680 0.020 . 1 . . . . 39 GLY HA2 . 6604 1 499 . 1 1 39 39 GLY C C 13 173.708 0.400 . 1 . . . . 39 GLY CO . 6604 1 500 . 1 1 39 39 GLY CA C 13 44.306 0.400 . 1 . . . . 39 GLY CA . 6604 1 501 . 1 1 39 39 GLY N N 15 114.484 0.100 . 1 . . . . 39 GLY N . 6604 1 502 . 1 1 40 40 ALA H H 1 7.479 0.020 . 1 . . . . 40 ALA HN . 6604 1 503 . 1 1 40 40 ALA HA H 1 4.948 0.020 . 1 . . . . 40 ALA HA . 6604 1 504 . 1 1 40 40 ALA HB1 H 1 1.455 0.020 . 1 . . . . 40 ALA HB# . 6604 1 505 . 1 1 40 40 ALA HB2 H 1 1.455 0.020 . 1 . . . . 40 ALA HB# . 6604 1 506 . 1 1 40 40 ALA HB3 H 1 1.455 0.020 . 1 . . . . 40 ALA HB# . 6604 1 507 . 1 1 40 40 ALA C C 13 177.128 0.400 . 1 . . . . 40 ALA CO . 6604 1 508 . 1 1 40 40 ALA CA C 13 48.807 0.400 . 1 . . . . 40 ALA CA . 6604 1 509 . 1 1 40 40 ALA CB C 13 18.963 0.400 . 1 . . . . 40 ALA CB . 6604 1 510 . 1 1 40 40 ALA N N 15 120.622 0.100 . 1 . . . . 40 ALA N . 6604 1 511 . 1 1 41 41 TYR H H 1 8.811 0.020 . 1 . . . . 41 TYR HN . 6604 1 512 . 1 1 41 41 TYR HA H 1 5.275 0.020 . 1 . . . . 41 TYR HA . 6604 1 513 . 1 1 41 41 TYR HB2 H 1 3.253 0.020 . 2 . . . . 41 TYR HB1 . 6604 1 514 . 1 1 41 41 TYR HB3 H 1 2.706 0.020 . 2 . . . . 41 TYR HB2 . 6604 1 515 . 1 1 41 41 TYR HD1 H 1 7.092 0.020 . 1 . . . . 41 TYR HD# . 6604 1 516 . 1 1 41 41 TYR HD2 H 1 7.092 0.020 . 1 . . . . 41 TYR HD# . 6604 1 517 . 1 1 41 41 TYR HE1 H 1 7.199 0.020 . 1 . . . . 41 TYR HE# . 6604 1 518 . 1 1 41 41 TYR HE2 H 1 7.199 0.020 . 1 . . . . 41 TYR HE# . 6604 1 519 . 1 1 41 41 TYR C C 13 175.167 0.400 . 1 . . . . 41 TYR CO . 6604 1 520 . 1 1 41 41 TYR CA C 13 55.674 0.400 . 1 . . . . 41 TYR CA . 6604 1 521 . 1 1 41 41 TYR CB C 13 41.283 0.400 . 1 . . . . 41 TYR CB . 6604 1 522 . 1 1 41 41 TYR CD1 C 13 132.569 0.400 . 1 . . . . 41 TYR CD# . 6604 1 523 . 1 1 41 41 TYR CD2 C 13 132.569 0.400 . 1 . . . . 41 TYR CD# . 6604 1 524 . 1 1 41 41 TYR CE1 C 13 118.760 0.400 . 1 . . . . 41 TYR CE# . 6604 1 525 . 1 1 41 41 TYR CE2 C 13 118.760 0.400 . 1 . . . . 41 TYR CE# . 6604 1 526 . 1 1 41 41 TYR N N 15 118.513 0.100 . 1 . . . . 41 TYR N . 6604 1 527 . 1 1 42 42 CYS H H 1 9.751 0.020 . 1 . . . . 42 CYS HN . 6604 1 528 . 1 1 42 42 CYS HA H 1 5.523 0.020 . 1 . . . . 42 CYS HA . 6604 1 529 . 1 1 42 42 CYS HB2 H 1 2.635 0.020 . 2 . . . . 42 CYS HB1 . 6604 1 530 . 1 1 42 42 CYS HB3 H 1 2.911 0.020 . 2 . . . . 42 CYS HB2 . 6604 1 531 . 1 1 42 42 CYS C C 13 172.678 0.400 . 1 . . . . 42 CYS CO . 6604 1 532 . 1 1 42 42 CYS CA C 13 55.759 0.400 . 1 . . . . 42 CYS CA . 6604 1 533 . 1 1 42 42 CYS CB C 13 29.200 0.400 . 1 . . . . 42 CYS CB . 6604 1 534 . 1 1 42 42 CYS N N 15 119.781 0.100 . 1 . . . . 42 CYS N . 6604 1 535 . 1 1 43 43 LEU H H 1 9.623 0.020 . 1 . . . . 43 LEU HN . 6604 1 536 . 1 1 43 43 LEU HA H 1 5.300 0.020 . 1 . . . . 43 LEU HA . 6604 1 537 . 1 1 43 43 LEU HB2 H 1 2.144 0.020 . 2 . . . . 43 LEU HB1 . 6604 1 538 . 1 1 43 43 LEU HB3 H 1 1.305 0.020 . 2 . . . . 43 LEU HB2 . 6604 1 539 . 1 1 43 43 LEU HG H 1 1.572 0.020 . 1 . . . . 43 LEU HG . 6604 1 540 . 1 1 43 43 LEU HD11 H 1 0.801 0.020 . 2 . . . . 43 LEU HD1# . 6604 1 541 . 1 1 43 43 LEU HD12 H 1 0.801 0.020 . 2 . . . . 43 LEU HD1# . 6604 1 542 . 1 1 43 43 LEU HD13 H 1 0.801 0.020 . 2 . . . . 43 LEU HD1# . 6604 1 543 . 1 1 43 43 LEU HD21 H 1 0.468 0.020 . 2 . . . . 43 LEU HD2# . 6604 1 544 . 1 1 43 43 LEU HD22 H 1 0.468 0.020 . 2 . . . . 43 LEU HD2# . 6604 1 545 . 1 1 43 43 LEU HD23 H 1 0.468 0.020 . 2 . . . . 43 LEU HD2# . 6604 1 546 . 1 1 43 43 LEU C C 13 175.025 0.400 . 1 . . . . 43 LEU CO . 6604 1 547 . 1 1 43 43 LEU CA C 13 52.255 0.400 . 1 . . . . 43 LEU CA . 6604 1 548 . 1 1 43 43 LEU CB C 13 44.006 0.400 . 1 . . . . 43 LEU CB . 6604 1 549 . 1 1 43 43 LEU CG C 13 25.982 0.400 . 1 . . . . 43 LEU CG . 6604 1 550 . 1 1 43 43 LEU CD1 C 13 23.435 0.400 . 2 . . . . 43 LEU CD1 . 6604 1 551 . 1 1 43 43 LEU CD2 C 13 25.629 0.400 . 2 . . . . 43 LEU CD2 . 6604 1 552 . 1 1 43 43 LEU N N 15 130.706 0.100 . 1 . . . . 43 LEU N . 6604 1 553 . 1 1 44 44 SER H H 1 9.081 0.020 . 1 . . . . 44 SER HN . 6604 1 554 . 1 1 44 44 SER HA H 1 5.467 0.020 . 1 . . . . 44 SER HA . 6604 1 555 . 1 1 44 44 SER HB2 H 1 3.475 0.020 . 2 . . . . 44 SER HB1 . 6604 1 556 . 1 1 44 44 SER HB3 H 1 3.431 0.020 . 2 . . . . 44 SER HB2 . 6604 1 557 . 1 1 44 44 SER C C 13 173.264 0.400 . 1 . . . . 44 SER CO . 6604 1 558 . 1 1 44 44 SER CA C 13 57.733 0.400 . 1 . . . . 44 SER CA . 6604 1 559 . 1 1 44 44 SER CB C 13 63.862 0.400 . 1 . . . . 44 SER CB . 6604 1 560 . 1 1 44 44 SER N N 15 127.856 0.100 . 1 . . . . 44 SER N . 6604 1 561 . 1 1 45 45 VAL H H 1 8.959 0.020 . 1 . . . . 45 VAL HN . 6604 1 562 . 1 1 45 45 VAL HA H 1 5.198 0.020 . 1 . . . . 45 VAL HA . 6604 1 563 . 1 1 45 45 VAL HB H 1 1.924 0.020 . 1 . . . . 45 VAL HB . 6604 1 564 . 1 1 45 45 VAL HG11 H 1 0.987 0.020 . 2 . . . . 45 VAL HG1# . 6604 1 565 . 1 1 45 45 VAL HG12 H 1 0.987 0.020 . 2 . . . . 45 VAL HG1# . 6604 1 566 . 1 1 45 45 VAL HG13 H 1 0.987 0.020 . 2 . . . . 45 VAL HG1# . 6604 1 567 . 1 1 45 45 VAL HG21 H 1 0.933 0.020 . 2 . . . . 45 VAL HG2# . 6604 1 568 . 1 1 45 45 VAL HG22 H 1 0.933 0.020 . 2 . . . . 45 VAL HG2# . 6604 1 569 . 1 1 45 45 VAL HG23 H 1 0.933 0.020 . 2 . . . . 45 VAL HG2# . 6604 1 570 . 1 1 45 45 VAL C C 13 175.356 0.400 . 1 . . . . 45 VAL CO . 6604 1 571 . 1 1 45 45 VAL CA C 13 58.642 0.400 . 1 . . . . 45 VAL CA . 6604 1 572 . 1 1 45 45 VAL CB C 13 35.674 0.400 . 1 . . . . 45 VAL CB . 6604 1 573 . 1 1 45 45 VAL CG1 C 13 19.612 0.400 . 2 . . . . 45 VAL CG1 . 6604 1 574 . 1 1 45 45 VAL CG2 C 13 20.212 0.400 . 2 . . . . 45 VAL CG2 . 6604 1 575 . 1 1 45 45 VAL N N 15 123.615 0.100 . 1 . . . . 45 VAL N . 6604 1 576 . 1 1 46 46 SER H H 1 9.736 0.020 . 1 . . . . 46 SER HN . 6604 1 577 . 1 1 46 46 SER HA H 1 4.621 0.020 . 1 . . . . 46 SER HA . 6604 1 578 . 1 1 46 46 SER HB2 H 1 3.823 0.020 . 2 . . . . 46 SER HB1 . 6604 1 579 . 1 1 46 46 SER HB3 H 1 4.021 0.020 . 2 . . . . 46 SER HB2 . 6604 1 580 . 1 1 46 46 SER C C 13 173.399 0.400 . 1 . . . . 46 SER CO . 6604 1 581 . 1 1 46 46 SER CA C 13 57.480 0.400 . 1 . . . . 46 SER CA . 6604 1 582 . 1 1 46 46 SER CB C 13 63.464 0.400 . 1 . . . . 46 SER CB . 6604 1 583 . 1 1 46 46 SER N N 15 123.851 0.100 . 1 . . . . 46 SER N . 6604 1 584 . 1 1 47 47 ASP H H 1 9.134 0.020 . 1 . . . . 47 ASP HN . 6604 1 585 . 1 1 47 47 ASP HA H 1 5.118 0.020 . 1 . . . . 47 ASP HA . 6604 1 586 . 1 1 47 47 ASP HB2 H 1 2.667 0.020 . 2 . . . . 47 ASP HB1 . 6604 1 587 . 1 1 47 47 ASP HB3 H 1 2.469 0.020 . 2 . . . . 47 ASP HB2 . 6604 1 588 . 1 1 47 47 ASP C C 13 175.193 0.400 . 1 . . . . 47 ASP CO . 6604 1 589 . 1 1 47 47 ASP CA C 13 51.118 0.400 . 1 . . . . 47 ASP CA . 6604 1 590 . 1 1 47 47 ASP CB C 13 44.374 0.400 . 1 . . . . 47 ASP CB . 6604 1 591 . 1 1 47 47 ASP N N 15 123.557 0.100 . 1 . . . . 47 ASP N . 6604 1 592 . 1 1 48 48 PHE H H 1 8.052 0.020 . 1 . . . . 48 PHE HN . 6604 1 593 . 1 1 48 48 PHE HA H 1 4.750 0.020 . 1 . . . . 48 PHE HA . 6604 1 594 . 1 1 48 48 PHE HB2 H 1 2.622 0.020 . 2 . . . . 48 PHE HB1 . 6604 1 595 . 1 1 48 48 PHE HB3 H 1 2.984 0.020 . 2 . . . . 48 PHE HB2 . 6604 1 596 . 1 1 48 48 PHE HD1 H 1 6.976 0.020 . 1 . . . . 48 PHE HD# . 6604 1 597 . 1 1 48 48 PHE HD2 H 1 6.976 0.020 . 1 . . . . 48 PHE HD# . 6604 1 598 . 1 1 48 48 PHE HE1 H 1 7.351 0.020 . 1 . . . . 48 PHE HE# . 6604 1 599 . 1 1 48 48 PHE HE2 H 1 7.351 0.020 . 1 . . . . 48 PHE HE# . 6604 1 600 . 1 1 48 48 PHE HZ H 1 7.500 0.020 . 1 . . . . 48 PHE HZ . 6604 1 601 . 1 1 48 48 PHE C C 13 174.181 0.400 . 1 . . . . 48 PHE CO . 6604 1 602 . 1 1 48 48 PHE CA C 13 56.773 0.400 . 1 . . . . 48 PHE CA . 6604 1 603 . 1 1 48 48 PHE CB C 13 42.011 0.400 . 1 . . . . 48 PHE CB . 6604 1 604 . 1 1 48 48 PHE CD1 C 13 131.056 0.400 . 1 . . . . 48 PHE CD# . 6604 1 605 . 1 1 48 48 PHE CD2 C 13 131.056 0.400 . 1 . . . . 48 PHE CD# . 6604 1 606 . 1 1 48 48 PHE CE1 C 13 131.629 0.400 . 1 . . . . 48 PHE CE# . 6604 1 607 . 1 1 48 48 PHE CE2 C 13 131.629 0.400 . 1 . . . . 48 PHE CE# . 6604 1 608 . 1 1 48 48 PHE CZ C 13 129.089 0.400 . 1 . . . . 48 PHE CZ . 6604 1 609 . 1 1 48 48 PHE N N 15 120.259 0.100 . 1 . . . . 48 PHE N . 6604 1 610 . 1 1 49 49 ASP H H 1 7.048 0.020 . 1 . . . . 49 ASP HN . 6604 1 611 . 1 1 49 49 ASP HA H 1 4.526 0.020 . 1 . . . . 49 ASP HA . 6604 1 612 . 1 1 49 49 ASP HB2 H 1 2.759 0.020 . 2 . . . . 49 ASP HB1 . 6604 1 613 . 1 1 49 49 ASP HB3 H 1 2.584 0.020 . 2 . . . . 49 ASP HB2 . 6604 1 614 . 1 1 49 49 ASP C C 13 175.398 0.400 . 1 . . . . 49 ASP CO . 6604 1 615 . 1 1 49 49 ASP CA C 13 51.573 0.400 . 1 . . . . 49 ASP CA . 6604 1 616 . 1 1 49 49 ASP CB C 13 43.073 0.400 . 1 . . . . 49 ASP CB . 6604 1 617 . 1 1 49 49 ASP N N 15 124.520 0.100 . 1 . . . . 49 ASP N . 6604 1 618 . 1 1 50 50 ASN H H 1 8.574 0.020 . 1 . . . . 50 ASN HN . 6604 1 619 . 1 1 50 50 ASN HA H 1 4.783 0.020 . 1 . . . . 50 ASN HA . 6604 1 620 . 1 1 50 50 ASN HB2 H 1 4.312 0.020 . 2 . . . . 50 ASN HB1 . 6604 1 621 . 1 1 50 50 ASN HB3 H 1 2.800 0.020 . 2 . . . . 50 ASN HB2 . 6604 1 622 . 1 1 50 50 ASN HD21 H 1 6.977 0.020 . 1 . . . . 50 ASN HD21 . 6604 1 623 . 1 1 50 50 ASN HD22 H 1 7.661 0.020 . 1 . . . . 50 ASN HD22 . 6604 1 624 . 1 1 50 50 ASN C C 13 175.946 0.400 . 1 . . . . 50 ASN CO . 6604 1 625 . 1 1 50 50 ASN CA C 13 54.730 0.400 . 1 . . . . 50 ASN CA . 6604 1 626 . 1 1 50 50 ASN CB C 13 37.418 0.400 . 1 . . . . 50 ASN CB . 6604 1 627 . 1 1 50 50 ASN CG C 13 177.218 0.400 . 1 . . . . 50 ASN CG . 6604 1 628 . 1 1 50 50 ASN N N 15 118.334 0.100 . 1 . . . . 50 ASN N . 6604 1 629 . 1 1 50 50 ASN ND2 N 15 112.929 0.100 . 1 . . . . 50 ASN ND2 . 6604 1 630 . 1 1 51 51 ALA H H 1 8.359 0.020 . 1 . . . . 51 ALA HN . 6604 1 631 . 1 1 51 51 ALA HA H 1 4.425 0.020 . 1 . . . . 51 ALA HA . 6604 1 632 . 1 1 51 51 ALA HB1 H 1 1.396 0.020 . 1 . . . . 51 ALA HB# . 6604 1 633 . 1 1 51 51 ALA HB2 H 1 1.396 0.020 . 1 . . . . 51 ALA HB# . 6604 1 634 . 1 1 51 51 ALA HB3 H 1 1.396 0.020 . 1 . . . . 51 ALA HB# . 6604 1 635 . 1 1 51 51 ALA C C 13 179.521 0.400 . 1 . . . . 51 ALA CO . 6604 1 636 . 1 1 51 51 ALA CA C 13 52.470 0.400 . 1 . . . . 51 ALA CA . 6604 1 637 . 1 1 51 51 ALA CB C 13 18.671 0.400 . 1 . . . . 51 ALA CB . 6604 1 638 . 1 1 51 51 ALA N N 15 122.076 0.100 . 1 . . . . 51 ALA N . 6604 1 639 . 1 1 52 52 LYS H H 1 8.664 0.020 . 1 . . . . 52 LYS HN . 6604 1 640 . 1 1 52 52 LYS HA H 1 4.212 0.020 . 1 . . . . 52 LYS HA . 6604 1 641 . 1 1 52 52 LYS HB2 H 1 1.671 0.020 . 2 . . . . 52 LYS HB1 . 6604 1 642 . 1 1 52 52 LYS HB3 H 1 1.587 0.020 . 2 . . . . 52 LYS HB2 . 6604 1 643 . 1 1 52 52 LYS HG2 H 1 1.402 0.020 . 2 . . . . 52 LYS HG1 . 6604 1 644 . 1 1 52 52 LYS HG3 H 1 1.403 0.020 . 2 . . . . 52 LYS HG2 . 6604 1 645 . 1 1 52 52 LYS HD2 H 1 1.518 0.020 . 1 . . . . 52 LYS HD1 . 6604 1 646 . 1 1 52 52 LYS HD3 H 1 1.518 0.020 . 1 . . . . 52 LYS HD2 . 6604 1 647 . 1 1 52 52 LYS HE2 H 1 2.902 0.020 . 1 . . . . 52 LYS HE1 . 6604 1 648 . 1 1 52 52 LYS HE3 H 1 2.903 0.020 . 1 . . . . 52 LYS HE2 . 6604 1 649 . 1 1 52 52 LYS C C 13 177.795 0.400 . 1 . . . . 52 LYS CO . 6604 1 650 . 1 1 52 52 LYS CA C 13 55.240 0.400 . 1 . . . . 52 LYS CA . 6604 1 651 . 1 1 52 52 LYS CB C 13 32.975 0.400 . 1 . . . . 52 LYS CB . 6604 1 652 . 1 1 52 52 LYS CG C 13 23.529 0.400 . 1 . . . . 52 LYS CG . 6604 1 653 . 1 1 52 52 LYS CD C 13 28.500 0.400 . 1 . . . . 52 LYS CD . 6604 1 654 . 1 1 52 52 LYS CE C 13 41.222 0.400 . 1 . . . . 52 LYS CE . 6604 1 655 . 1 1 52 52 LYS N N 15 117.312 0.100 . 1 . . . . 52 LYS N . 6604 1 656 . 1 1 53 53 GLY H H 1 7.845 0.020 . 1 . . . . 53 GLY HN . 6604 1 657 . 1 1 53 53 GLY HA2 H 1 4.017 0.020 . 1 . . . . 53 GLY HA1 . 6604 1 658 . 1 1 53 53 GLY HA3 H 1 3.296 0.020 . 1 . . . . 53 GLY HA2 . 6604 1 659 . 1 1 53 53 GLY C C 13 175.082 0.400 . 1 . . . . 53 GLY CO . 6604 1 660 . 1 1 53 53 GLY CA C 13 43.614 0.400 . 1 . . . . 53 GLY CA . 6604 1 661 . 1 1 53 53 GLY N N 15 109.353 0.100 . 1 . . . . 53 GLY N . 6604 1 662 . 1 1 54 54 LEU H H 1 8.588 0.020 . 1 . . . . 54 LEU HN . 6604 1 663 . 1 1 54 54 LEU HA H 1 4.805 0.020 . 1 . . . . 54 LEU HA . 6604 1 664 . 1 1 54 54 LEU HB2 H 1 1.752 0.020 . 2 . . . . 54 LEU HB1 . 6604 1 665 . 1 1 54 54 LEU HB3 H 1 1.659 0.020 . 2 . . . . 54 LEU HB2 . 6604 1 666 . 1 1 54 54 LEU HG H 1 1.785 0.020 . 1 . . . . 54 LEU HG . 6604 1 667 . 1 1 54 54 LEU HD11 H 1 1.089 0.020 . 2 . . . . 54 LEU HD1# . 6604 1 668 . 1 1 54 54 LEU HD12 H 1 1.089 0.020 . 2 . . . . 54 LEU HD1# . 6604 1 669 . 1 1 54 54 LEU HD13 H 1 1.089 0.020 . 2 . . . . 54 LEU HD1# . 6604 1 670 . 1 1 54 54 LEU HD21 H 1 1.014 0.020 . 2 . . . . 54 LEU HD2# . 6604 1 671 . 1 1 54 54 LEU HD22 H 1 1.014 0.020 . 2 . . . . 54 LEU HD2# . 6604 1 672 . 1 1 54 54 LEU HD23 H 1 1.014 0.020 . 2 . . . . 54 LEU HD2# . 6604 1 673 . 1 1 54 54 LEU C C 13 176.988 0.400 . 1 . . . . 54 LEU CO . 6604 1 674 . 1 1 54 54 LEU CA C 13 54.896 0.400 . 1 . . . . 54 LEU CA . 6604 1 675 . 1 1 54 54 LEU CB C 13 41.659 0.400 . 1 . . . . 54 LEU CB . 6604 1 676 . 1 1 54 54 LEU CG C 13 26.067 0.400 . 1 . . . . 54 LEU CG . 6604 1 677 . 1 1 54 54 LEU CD1 C 13 23.435 0.400 . 1 . . . . 54 LEU CD1 . 6604 1 678 . 1 1 54 54 LEU CD2 C 13 23.435 0.400 . 1 . . . . 54 LEU CD2 . 6604 1 679 . 1 1 54 54 LEU N N 15 126.830 0.100 . 1 . . . . 54 LEU N . 6604 1 680 . 1 1 55 55 ASN H H 1 8.674 0.020 . 1 . . . . 55 ASN HN . 6604 1 681 . 1 1 55 55 ASN HA H 1 4.771 0.020 . 1 . . . . 55 ASN HA . 6604 1 682 . 1 1 55 55 ASN HB2 H 1 2.564 0.020 . 2 . . . . 55 ASN HB1 . 6604 1 683 . 1 1 55 55 ASN HB3 H 1 2.567 0.020 . 2 . . . . 55 ASN HB2 . 6604 1 684 . 1 1 55 55 ASN HD21 H 1 7.132 0.020 . 1 . . . . 55 ASN HD21 . 6604 1 685 . 1 1 55 55 ASN HD22 H 1 7.165 0.020 . 1 . . . . 55 ASN HD22 . 6604 1 686 . 1 1 55 55 ASN C C 13 171.341 0.400 . 1 . . . . 55 ASN CO . 6604 1 687 . 1 1 55 55 ASN CA C 13 51.475 0.400 . 1 . . . . 55 ASN CA . 6604 1 688 . 1 1 55 55 ASN CB C 13 41.022 0.400 . 1 . . . . 55 ASN CB . 6604 1 689 . 1 1 55 55 ASN CG C 13 176.737 0.400 . 1 . . . . 55 ASN CG . 6604 1 690 . 1 1 55 55 ASN N N 15 120.647 0.100 . 1 . . . . 55 ASN N . 6604 1 691 . 1 1 55 55 ASN ND2 N 15 113.703 0.100 . 1 . . . . 55 ASN ND2 . 6604 1 692 . 1 1 56 56 VAL H H 1 8.493 0.020 . 1 . . . . 56 VAL HN . 6604 1 693 . 1 1 56 56 VAL HA H 1 4.572 0.020 . 1 . . . . 56 VAL HA . 6604 1 694 . 1 1 56 56 VAL HB H 1 1.616 0.020 . 1 . . . . 56 VAL HB . 6604 1 695 . 1 1 56 56 VAL HG11 H 1 0.755 0.020 . 2 . . . . 56 VAL HG1# . 6604 1 696 . 1 1 56 56 VAL HG12 H 1 0.755 0.020 . 2 . . . . 56 VAL HG1# . 6604 1 697 . 1 1 56 56 VAL HG13 H 1 0.755 0.020 . 2 . . . . 56 VAL HG1# . 6604 1 698 . 1 1 56 56 VAL HG21 H 1 0.197 0.020 . 2 . . . . 56 VAL HG2# . 6604 1 699 . 1 1 56 56 VAL HG22 H 1 0.197 0.020 . 2 . . . . 56 VAL HG2# . 6604 1 700 . 1 1 56 56 VAL HG23 H 1 0.197 0.020 . 2 . . . . 56 VAL HG2# . 6604 1 701 . 1 1 56 56 VAL C C 13 175.293 0.400 . 1 . . . . 56 VAL CO . 6604 1 702 . 1 1 56 56 VAL CA C 13 59.205 0.400 . 1 . . . . 56 VAL CA . 6604 1 703 . 1 1 56 56 VAL CB C 13 33.167 0.400 . 1 . . . . 56 VAL CB . 6604 1 704 . 1 1 56 56 VAL CG1 C 13 22.175 0.400 . 2 . . . . 56 VAL CG1 . 6604 1 705 . 1 1 56 56 VAL CG2 C 13 20.840 0.400 . 2 . . . . 56 VAL CG2 . 6604 1 706 . 1 1 56 56 VAL N N 15 120.171 0.100 . 1 . . . . 56 VAL N . 6604 1 707 . 1 1 57 57 LYS H H 1 8.799 0.020 . 1 . . . . 57 LYS HN . 6604 1 708 . 1 1 57 57 LYS HA H 1 4.371 0.020 . 1 . . . . 57 LYS HA . 6604 1 709 . 1 1 57 57 LYS HB2 H 1 1.737 0.020 . 2 . . . . 57 LYS HB1 . 6604 1 710 . 1 1 57 57 LYS HB3 H 1 1.301 0.020 . 2 . . . . 57 LYS HB2 . 6604 1 711 . 1 1 57 57 LYS HG2 H 1 1.453 0.020 . 2 . . . . 57 LYS HG1 . 6604 1 712 . 1 1 57 57 LYS HG3 H 1 1.324 0.020 . 2 . . . . 57 LYS HG2 . 6604 1 713 . 1 1 57 57 LYS HD2 H 1 1.598 0.020 . 2 . . . . 57 LYS HD1 . 6604 1 714 . 1 1 57 57 LYS HD3 H 1 1.670 0.020 . 2 . . . . 57 LYS HD2 . 6604 1 715 . 1 1 57 57 LYS HE2 H 1 2.879 0.020 . 1 . . . . 57 LYS HE1 . 6604 1 716 . 1 1 57 57 LYS HE3 H 1 2.696 0.020 . 1 . . . . 57 LYS HE2 . 6604 1 717 . 1 1 57 57 LYS C C 13 174.284 0.400 . 1 . . . . 57 LYS CO . 6604 1 718 . 1 1 57 57 LYS CA C 13 53.416 0.400 . 1 . . . . 57 LYS CA . 6604 1 719 . 1 1 57 57 LYS CB C 13 35.146 0.400 . 1 . . . . 57 LYS CB . 6604 1 720 . 1 1 57 57 LYS CG C 13 25.702 0.400 . 1 . . . . 57 LYS CG . 6604 1 721 . 1 1 57 57 LYS CD C 13 27.916 0.400 . 1 . . . . 57 LYS CD . 6604 1 722 . 1 1 57 57 LYS CE C 13 41.641 0.400 . 1 . . . . 57 LYS CE . 6604 1 723 . 1 1 57 57 LYS N N 15 127.713 0.100 . 1 . . . . 57 LYS N . 6604 1 724 . 1 1 58 58 HIS H H 1 8.382 0.020 . 1 . . . . 58 HIS HN . 6604 1 725 . 1 1 58 58 HIS HA H 1 5.252 0.020 . 1 . . . . 58 HIS HA . 6604 1 726 . 1 1 58 58 HIS HB2 H 1 2.732 0.020 . 2 . . . . 58 HIS HB1 . 6604 1 727 . 1 1 58 58 HIS HB3 H 1 2.601 0.020 . 2 . . . . 58 HIS HB2 . 6604 1 728 . 1 1 58 58 HIS HD2 H 1 6.948 0.020 . 1 . . . . 58 HIS HD2 . 6604 1 729 . 1 1 58 58 HIS HE1 H 1 7.681 0.020 . 1 . . . . 58 HIS HE1 . 6604 1 730 . 1 1 58 58 HIS C C 13 174.506 0.400 . 1 . . . . 58 HIS CO . 6604 1 731 . 1 1 58 58 HIS CA C 13 53.465 0.400 . 1 . . . . 58 HIS CA . 6604 1 732 . 1 1 58 58 HIS CB C 13 32.611 0.400 . 1 . . . . 58 HIS CB . 6604 1 733 . 1 1 58 58 HIS CD2 C 13 120.312 0.400 . 1 . . . . 58 HIS CD2 . 6604 1 734 . 1 1 58 58 HIS CE1 C 13 138.691 0.400 . 1 . . . . 58 HIS CE1 . 6604 1 735 . 1 1 58 58 HIS N N 15 120.454 0.100 . 1 . . . . 58 HIS N . 6604 1 736 . 1 1 59 59 TYR H H 1 9.746 0.020 . 1 . . . . 59 TYR HN . 6604 1 737 . 1 1 59 59 TYR HA H 1 5.064 0.020 . 1 . . . . 59 TYR HA . 6604 1 738 . 1 1 59 59 TYR HB2 H 1 3.104 0.020 . 2 . . . . 59 TYR HB1 . 6604 1 739 . 1 1 59 59 TYR HB3 H 1 2.866 0.020 . 2 . . . . 59 TYR HB2 . 6604 1 740 . 1 1 59 59 TYR HD1 H 1 7.065 0.020 . 1 . . . . 59 TYR HD# . 6604 1 741 . 1 1 59 59 TYR HD2 H 1 7.065 0.020 . 1 . . . . 59 TYR HD# . 6604 1 742 . 1 1 59 59 TYR HE1 H 1 6.686 0.020 . 1 . . . . 59 TYR HE# . 6604 1 743 . 1 1 59 59 TYR HE2 H 1 6.686 0.020 . 1 . . . . 59 TYR HE# . 6604 1 744 . 1 1 59 59 TYR C C 13 175.833 0.400 . 1 . . . . 59 TYR CO . 6604 1 745 . 1 1 59 59 TYR CA C 13 55.366 0.400 . 1 . . . . 59 TYR CA . 6604 1 746 . 1 1 59 59 TYR CB C 13 39.656 0.400 . 1 . . . . 59 TYR CB . 6604 1 747 . 1 1 59 59 TYR CD1 C 13 133.901 0.400 . 1 . . . . 59 TYR CD# . 6604 1 748 . 1 1 59 59 TYR CD2 C 13 133.901 0.400 . 1 . . . . 59 TYR CD# . 6604 1 749 . 1 1 59 59 TYR CE1 C 13 118.086 0.400 . 1 . . . . 59 TYR CE# . 6604 1 750 . 1 1 59 59 TYR CE2 C 13 118.086 0.400 . 1 . . . . 59 TYR CE# . 6604 1 751 . 1 1 59 59 TYR N N 15 123.241 0.100 . 1 . . . . 59 TYR N . 6604 1 752 . 1 1 60 60 LYS H H 1 9.561 0.020 . 1 . . . . 60 LYS HN . 6604 1 753 . 1 1 60 60 LYS HA H 1 4.317 0.020 . 1 . . . . 60 LYS HA . 6604 1 754 . 1 1 60 60 LYS HB2 H 1 1.609 0.020 . 2 . . . . 60 LYS HB1 . 6604 1 755 . 1 1 60 60 LYS HB3 H 1 1.177 0.020 . 2 . . . . 60 LYS HB2 . 6604 1 756 . 1 1 60 60 LYS HG2 H 1 1.161 0.020 . 2 . . . . 60 LYS HG1 . 6604 1 757 . 1 1 60 60 LYS HG3 H 1 0.891 0.020 . 2 . . . . 60 LYS HG2 . 6604 1 758 . 1 1 60 60 LYS HD2 H 1 1.197 0.020 . 2 . . . . 60 LYS HD1 . 6604 1 759 . 1 1 60 60 LYS HD3 H 1 1.339 0.020 . 2 . . . . 60 LYS HD2 . 6604 1 760 . 1 1 60 60 LYS HE2 H 1 2.825 0.020 . 1 . . . . 60 LYS HE1 . 6604 1 761 . 1 1 60 60 LYS HE3 H 1 2.906 0.020 . 1 . . . . 60 LYS HE2 . 6604 1 762 . 1 1 60 60 LYS C C 13 175.803 0.400 . 1 . . . . 60 LYS CO . 6604 1 763 . 1 1 60 60 LYS CA C 13 55.964 0.400 . 1 . . . . 60 LYS CA . 6604 1 764 . 1 1 60 60 LYS CB C 13 30.746 0.400 . 1 . . . . 60 LYS CB . 6604 1 765 . 1 1 60 60 LYS CG C 13 23.164 0.400 . 1 . . . . 60 LYS CG . 6604 1 766 . 1 1 60 60 LYS CD C 13 25.942 0.400 . 1 . . . . 60 LYS CD . 6604 1 767 . 1 1 60 60 LYS CE C 13 38.372 0.400 . 1 . . . . 60 LYS CE . 6604 1 768 . 1 1 60 60 LYS N N 15 126.360 0.100 . 1 . . . . 60 LYS N . 6604 1 769 . 1 1 61 61 ILE H H 1 8.802 0.020 . 1 . . . . 61 ILE HN . 6604 1 770 . 1 1 61 61 ILE HA H 1 4.379 0.020 . 1 . . . . 61 ILE HA . 6604 1 771 . 1 1 61 61 ILE HB H 1 1.762 0.020 . 1 . . . . 61 ILE HB . 6604 1 772 . 1 1 61 61 ILE HG12 H 1 1.726 0.020 . 1 . . . . 61 ILE HG11 . 6604 1 773 . 1 1 61 61 ILE HG13 H 1 1.726 0.020 . 1 . . . . 61 ILE HG12 . 6604 1 774 . 1 1 61 61 ILE HG21 H 1 0.941 0.020 . 1 . . . . 61 ILE HG2# . 6604 1 775 . 1 1 61 61 ILE HG22 H 1 0.941 0.020 . 1 . . . . 61 ILE HG2# . 6604 1 776 . 1 1 61 61 ILE HG23 H 1 0.941 0.020 . 1 . . . . 61 ILE HG2# . 6604 1 777 . 1 1 61 61 ILE HD11 H 1 0.824 0.020 . 1 . . . . 61 ILE HD1# . 6604 1 778 . 1 1 61 61 ILE HD12 H 1 0.824 0.020 . 1 . . . . 61 ILE HD1# . 6604 1 779 . 1 1 61 61 ILE HD13 H 1 0.824 0.020 . 1 . . . . 61 ILE HD1# . 6604 1 780 . 1 1 61 61 ILE C C 13 175.841 0.400 . 1 . . . . 61 ILE CO . 6604 1 781 . 1 1 61 61 ILE CA C 13 59.211 0.400 . 1 . . . . 61 ILE CA . 6604 1 782 . 1 1 61 61 ILE CB C 13 38.137 0.400 . 1 . . . . 61 ILE CB . 6604 1 783 . 1 1 61 61 ILE CG1 C 13 25.711 0.400 . 1 . . . . 61 ILE CG1 . 6604 1 784 . 1 1 61 61 ILE CG2 C 13 17.221 0.400 . 1 . . . . 61 ILE CG2 . 6604 1 785 . 1 1 61 61 ILE CD1 C 13 14.443 0.400 . 1 . . . . 61 ILE CD1 . 6604 1 786 . 1 1 61 61 ILE N N 15 127.688 0.100 . 1 . . . . 61 ILE N . 6604 1 787 . 1 1 62 62 ARG H H 1 8.386 0.020 . 1 . . . . 62 ARG HN . 6604 1 788 . 1 1 62 62 ARG HA H 1 4.528 0.020 . 1 . . . . 62 ARG HA . 6604 1 789 . 1 1 62 62 ARG HB2 H 1 1.436 0.020 . 2 . . . . 62 ARG HB1 . 6604 1 790 . 1 1 62 62 ARG HB3 H 1 0.657 0.020 . 2 . . . . 62 ARG HB2 . 6604 1 791 . 1 1 62 62 ARG HG2 H 1 1.423 0.020 . 2 . . . . 62 ARG HG1 . 6604 1 792 . 1 1 62 62 ARG HG3 H 1 1.418 0.020 . 2 . . . . 62 ARG HG2 . 6604 1 793 . 1 1 62 62 ARG HD2 H 1 3.056 0.020 . 2 . . . . 62 ARG HD1 . 6604 1 794 . 1 1 62 62 ARG HD3 H 1 3.059 0.020 . 2 . . . . 62 ARG HD2 . 6604 1 795 . 1 1 62 62 ARG HE H 1 7.215 0.020 . 1 . . . . 62 ARG HE . 6604 1 796 . 1 1 62 62 ARG C C 13 174.680 0.400 . 1 . . . . 62 ARG CO . 6604 1 797 . 1 1 62 62 ARG CA C 13 53.482 0.400 . 1 . . . . 62 ARG CA . 6604 1 798 . 1 1 62 62 ARG CB C 13 31.020 0.400 . 1 . . . . 62 ARG CB . 6604 1 799 . 1 1 62 62 ARG CG C 13 27.173 0.400 . 1 . . . . 62 ARG CG . 6604 1 800 . 1 1 62 62 ARG CD C 13 42.179 0.400 . 1 . . . . 62 ARG CD . 6604 1 801 . 1 1 62 62 ARG N N 15 127.074 0.100 . 1 . . . . 62 ARG N . 6604 1 802 . 1 1 62 62 ARG NE N 15 84.755 0.100 . 1 . . . . 62 ARG NE . 6604 1 803 . 1 1 63 63 LYS H H 1 8.378 0.020 . 1 . . . . 63 LYS HN . 6604 1 804 . 1 1 63 63 LYS HA H 1 4.959 0.020 . 1 . . . . 63 LYS HA . 6604 1 805 . 1 1 63 63 LYS HB2 H 1 1.507 0.020 . 2 . . . . 63 LYS HB1 . 6604 1 806 . 1 1 63 63 LYS HB3 H 1 1.770 0.020 . 2 . . . . 63 LYS HB2 . 6604 1 807 . 1 1 63 63 LYS HG2 H 1 0.894 0.020 . 2 . . . . 63 LYS HG1 . 6604 1 808 . 1 1 63 63 LYS HG3 H 1 1.195 0.020 . 2 . . . . 63 LYS HG2 . 6604 1 809 . 1 1 63 63 LYS HD2 H 1 1.302 0.020 . 2 . . . . 63 LYS HD1 . 6604 1 810 . 1 1 63 63 LYS HD3 H 1 1.495 0.020 . 2 . . . . 63 LYS HD2 . 6604 1 811 . 1 1 63 63 LYS HE2 H 1 2.904 0.020 . 1 . . . . 63 LYS HE1 . 6604 1 812 . 1 1 63 63 LYS HE3 H 1 2.825 0.020 . 1 . . . . 63 LYS HE2 . 6604 1 813 . 1 1 63 63 LYS C C 13 177.908 0.400 . 1 . . . . 63 LYS CO . 6604 1 814 . 1 1 63 63 LYS CA C 13 53.169 0.400 . 1 . . . . 63 LYS CA . 6604 1 815 . 1 1 63 63 LYS CB C 13 33.925 0.400 . 1 . . . . 63 LYS CB . 6604 1 816 . 1 1 63 63 LYS CG C 13 22.949 0.400 . 1 . . . . 63 LYS CG . 6604 1 817 . 1 1 63 63 LYS CD C 13 27.383 0.400 . 1 . . . . 63 LYS CD . 6604 1 818 . 1 1 63 63 LYS CE C 13 40.842 0.400 . 1 . . . . 63 LYS CE . 6604 1 819 . 1 1 63 63 LYS N N 15 119.901 0.100 . 1 . . . . 63 LYS N . 6604 1 820 . 1 1 64 64 LEU H H 1 8.543 0.020 . 1 . . . . 64 LEU HN . 6604 1 821 . 1 1 64 64 LEU HA H 1 4.565 0.020 . 1 . . . . 64 LEU HA . 6604 1 822 . 1 1 64 64 LEU HB2 H 1 1.602 0.020 . 2 . . . . 64 LEU HB1 . 6604 1 823 . 1 1 64 64 LEU HB3 H 1 1.502 0.020 . 2 . . . . 64 LEU HB2 . 6604 1 824 . 1 1 64 64 LEU HG H 1 1.579 0.020 . 1 . . . . 64 LEU HG . 6604 1 825 . 1 1 64 64 LEU HD11 H 1 0.806 0.020 . 2 . . . . 64 LEU HD1# . 6604 1 826 . 1 1 64 64 LEU HD12 H 1 0.806 0.020 . 2 . . . . 64 LEU HD1# . 6604 1 827 . 1 1 64 64 LEU HD13 H 1 0.806 0.020 . 2 . . . . 64 LEU HD1# . 6604 1 828 . 1 1 64 64 LEU HD21 H 1 0.768 0.020 . 2 . . . . 64 LEU HD2# . 6604 1 829 . 1 1 64 64 LEU HD22 H 1 0.768 0.020 . 2 . . . . 64 LEU HD2# . 6604 1 830 . 1 1 64 64 LEU HD23 H 1 0.768 0.020 . 2 . . . . 64 LEU HD2# . 6604 1 831 . 1 1 64 64 LEU C C 13 179.435 0.400 . 1 . . . . 64 LEU CO . 6604 1 832 . 1 1 64 64 LEU CA C 13 52.942 0.400 . 1 . . . . 64 LEU CA . 6604 1 833 . 1 1 64 64 LEU CB C 13 42.346 0.400 . 1 . . . . 64 LEU CB . 6604 1 834 . 1 1 64 64 LEU CG C 13 24.751 0.400 . 1 . . . . 64 LEU CG . 6604 1 835 . 1 1 64 64 LEU CD1 C 13 22.558 0.400 . 1 . . . . 64 LEU CD1 . 6604 1 836 . 1 1 64 64 LEU CD2 C 13 22.558 0.400 . 1 . . . . 64 LEU CD2 . 6604 1 837 . 1 1 64 64 LEU N N 15 127.942 0.100 . 1 . . . . 64 LEU N . 6604 1 838 . 1 1 65 65 ASP H H 1 9.023 0.020 . 1 . . . . 65 ASP HN . 6604 1 839 . 1 1 65 65 ASP HA H 1 4.796 0.020 . 1 . . . . 65 ASP HA . 6604 1 840 . 1 1 65 65 ASP HB2 H 1 4.335 0.020 . 2 . . . . 65 ASP HB1 . 6604 1 841 . 1 1 65 65 ASP HB3 H 1 2.698 0.020 . 2 . . . . 65 ASP HB2 . 6604 1 842 . 1 1 65 65 ASP C C 13 177.770 0.400 . 1 . . . . 65 ASP CO . 6604 1 843 . 1 1 65 65 ASP CA C 13 56.023 0.400 . 1 . . . . 65 ASP CA . 6604 1 844 . 1 1 65 65 ASP CB C 13 38.921 0.400 . 1 . . . . 65 ASP CB . 6604 1 845 . 1 1 65 65 ASP N N 15 125.340 0.100 . 1 . . . . 65 ASP N . 6604 1 846 . 1 1 66 66 SER H H 1 7.780 0.020 . 1 . . . . 66 SER HN . 6604 1 847 . 1 1 66 66 SER HA H 1 4.366 0.020 . 1 . . . . 66 SER HA . 6604 1 848 . 1 1 66 66 SER HB2 H 1 4.100 0.020 . 2 . . . . 66 SER HB1 . 6604 1 849 . 1 1 66 66 SER HB3 H 1 3.849 0.020 . 2 . . . . 66 SER HB2 . 6604 1 850 . 1 1 66 66 SER C C 13 175.275 0.400 . 1 . . . . 66 SER CO . 6604 1 851 . 1 1 66 66 SER CA C 13 56.845 0.400 . 1 . . . . 66 SER CA . 6604 1 852 . 1 1 66 66 SER CB C 13 61.958 0.400 . 1 . . . . 66 SER CB . 6604 1 853 . 1 1 66 66 SER N N 15 110.873 0.100 . 1 . . . . 66 SER N . 6604 1 854 . 1 1 67 67 GLY H H 1 7.602 0.020 . 1 . . . . 67 GLY HN . 6604 1 855 . 1 1 67 67 GLY HA2 H 1 4.326 0.020 . 1 . . . . 67 GLY HA1 . 6604 1 856 . 1 1 67 67 GLY HA3 H 1 3.688 0.020 . 1 . . . . 67 GLY HA2 . 6604 1 857 . 1 1 67 67 GLY C C 13 173.718 0.400 . 1 . . . . 67 GLY CO . 6604 1 858 . 1 1 67 67 GLY CA C 13 44.041 0.400 . 1 . . . . 67 GLY CA . 6604 1 859 . 1 1 67 67 GLY N N 15 110.624 0.100 . 1 . . . . 67 GLY N . 6604 1 860 . 1 1 68 68 GLY H H 1 7.746 0.020 . 1 . . . . 68 GLY HN . 6604 1 861 . 1 1 68 68 GLY HA2 H 1 4.269 0.020 . 1 . . . . 68 GLY HA1 . 6604 1 862 . 1 1 68 68 GLY HA3 H 1 4.071 0.020 . 1 . . . . 68 GLY HA2 . 6604 1 863 . 1 1 68 68 GLY C C 13 172.967 0.400 . 1 . . . . 68 GLY CO . 6604 1 864 . 1 1 68 68 GLY CA C 13 43.688 0.400 . 1 . . . . 68 GLY CA . 6604 1 865 . 1 1 68 68 GLY N N 15 109.347 0.100 . 1 . . . . 68 GLY N . 6604 1 866 . 1 1 69 69 PHE H H 1 9.163 0.020 . 1 . . . . 69 PHE HN . 6604 1 867 . 1 1 69 69 PHE HA H 1 5.824 0.020 . 1 . . . . 69 PHE HA . 6604 1 868 . 1 1 69 69 PHE HB2 H 1 2.901 0.020 . 2 . . . . 69 PHE HB1 . 6604 1 869 . 1 1 69 69 PHE HB3 H 1 2.591 0.020 . 2 . . . . 69 PHE HB2 . 6604 1 870 . 1 1 69 69 PHE HD1 H 1 7.003 0.020 . 1 . . . . 69 PHE HD# . 6604 1 871 . 1 1 69 69 PHE HD2 H 1 7.003 0.020 . 1 . . . . 69 PHE HD# . 6604 1 872 . 1 1 69 69 PHE HE1 H 1 7.446 0.020 . 1 . . . . 69 PHE HE# . 6604 1 873 . 1 1 69 69 PHE HE2 H 1 7.446 0.020 . 1 . . . . 69 PHE HE# . 6604 1 874 . 1 1 69 69 PHE HZ H 1 7.340 0.020 . 1 . . . . 69 PHE HZ . 6604 1 875 . 1 1 69 69 PHE C C 13 177.048 0.400 . 1 . . . . 69 PHE CO . 6604 1 876 . 1 1 69 69 PHE CA C 13 55.692 0.400 . 1 . . . . 69 PHE CA . 6604 1 877 . 1 1 69 69 PHE CB C 13 43.494 0.400 . 1 . . . . 69 PHE CB . 6604 1 878 . 1 1 69 69 PHE CD1 C 13 131.421 0.400 . 1 . . . . 69 PHE CD# . 6604 1 879 . 1 1 69 69 PHE CD2 C 13 131.421 0.400 . 1 . . . . 69 PHE CD# . 6604 1 880 . 1 1 69 69 PHE CE1 C 13 131.408 0.400 . 1 . . . . 69 PHE CE# . 6604 1 881 . 1 1 69 69 PHE CE2 C 13 131.408 0.400 . 1 . . . . 69 PHE CE# . 6604 1 882 . 1 1 69 69 PHE CZ C 13 130.830 0.400 . 1 . . . . 69 PHE CZ . 6604 1 883 . 1 1 69 69 PHE N N 15 116.865 0.100 . 1 . . . . 69 PHE N . 6604 1 884 . 1 1 70 70 TYR H H 1 8.945 0.020 . 1 . . . . 70 TYR HN . 6604 1 885 . 1 1 70 70 TYR HA H 1 5.183 0.020 . 1 . . . . 70 TYR HA . 6604 1 886 . 1 1 70 70 TYR HB2 H 1 3.246 0.020 . 2 . . . . 70 TYR HB1 . 6604 1 887 . 1 1 70 70 TYR HB3 H 1 3.043 0.020 . 2 . . . . 70 TYR HB2 . 6604 1 888 . 1 1 70 70 TYR HD1 H 1 6.547 0.020 . 1 . . . . 70 TYR HD# . 6604 1 889 . 1 1 70 70 TYR HD2 H 1 6.547 0.020 . 1 . . . . 70 TYR HD# . 6604 1 890 . 1 1 70 70 TYR HE1 H 1 6.588 0.020 . 1 . . . . 70 TYR HE# . 6604 1 891 . 1 1 70 70 TYR HE2 H 1 6.588 0.020 . 1 . . . . 70 TYR HE# . 6604 1 892 . 1 1 70 70 TYR C C 13 172.960 0.400 . 1 . . . . 70 TYR CO . 6604 1 893 . 1 1 70 70 TYR CA C 13 56.917 0.400 . 1 . . . . 70 TYR CA . 6604 1 894 . 1 1 70 70 TYR CB C 13 39.719 0.400 . 1 . . . . 70 TYR CB . 6604 1 895 . 1 1 70 70 TYR CD1 C 13 133.373 0.400 . 1 . . . . 70 TYR CD# . 6604 1 896 . 1 1 70 70 TYR CD2 C 13 133.373 0.400 . 1 . . . . 70 TYR CD# . 6604 1 897 . 1 1 70 70 TYR CE1 C 13 117.536 0.400 . 1 . . . . 70 TYR CE# . 6604 1 898 . 1 1 70 70 TYR CE2 C 13 117.536 0.400 . 1 . . . . 70 TYR CE# . 6604 1 899 . 1 1 70 70 TYR N N 15 115.321 0.100 . 1 . . . . 70 TYR N . 6604 1 900 . 1 1 71 71 ILE H H 1 9.706 0.020 . 1 . . . . 71 ILE HN . 6604 1 901 . 1 1 71 71 ILE HA H 1 4.705 0.020 . 1 . . . . 71 ILE HA . 6604 1 902 . 1 1 71 71 ILE HB H 1 1.741 0.020 . 1 . . . . 71 ILE HB . 6604 1 903 . 1 1 71 71 ILE HG12 H 1 1.000 0.020 . 2 . . . . 71 ILE HG11 . 6604 1 904 . 1 1 71 71 ILE HG13 H 1 1.717 0.020 . 2 . . . . 71 ILE HG12 . 6604 1 905 . 1 1 71 71 ILE HG21 H 1 0.480 0.020 . 1 . . . . 71 ILE HG2# . 6604 1 906 . 1 1 71 71 ILE HG22 H 1 0.480 0.020 . 1 . . . . 71 ILE HG2# . 6604 1 907 . 1 1 71 71 ILE HG23 H 1 0.480 0.020 . 1 . . . . 71 ILE HG2# . 6604 1 908 . 1 1 71 71 ILE HD11 H 1 1.069 0.020 . 1 . . . . 71 ILE HD1# . 6604 1 909 . 1 1 71 71 ILE HD12 H 1 1.069 0.020 . 1 . . . . 71 ILE HD1# . 6604 1 910 . 1 1 71 71 ILE HD13 H 1 1.069 0.020 . 1 . . . . 71 ILE HD1# . 6604 1 911 . 1 1 71 71 ILE C C 13 177.805 0.400 . 1 . . . . 71 ILE CO . 6604 1 912 . 1 1 71 71 ILE CA C 13 62.023 0.400 . 1 . . . . 71 ILE CA . 6604 1 913 . 1 1 71 71 ILE CB C 13 39.107 0.400 . 1 . . . . 71 ILE CB . 6604 1 914 . 1 1 71 71 ILE CG1 C 13 27.611 0.400 . 1 . . . . 71 ILE CG1 . 6604 1 915 . 1 1 71 71 ILE CG2 C 13 13.044 0.400 . 1 . . . . 71 ILE CG2 . 6604 1 916 . 1 1 71 71 ILE CD1 C 13 16.527 0.400 . 1 . . . . 71 ILE CD1 . 6604 1 917 . 1 1 71 71 ILE N N 15 119.841 0.100 . 1 . . . . 71 ILE N . 6604 1 918 . 1 1 72 72 THR H H 1 8.993 0.020 . 1 . . . . 72 THR HN . 6604 1 919 . 1 1 72 72 THR HA H 1 5.178 0.020 . 1 . . . . 72 THR HA . 6604 1 920 . 1 1 72 72 THR HB H 1 4.284 0.020 . 1 . . . . 72 THR HB . 6604 1 921 . 1 1 72 72 THR HG21 H 1 1.448 0.020 . 1 . . . . 72 THR HG2# . 6604 1 922 . 1 1 72 72 THR HG22 H 1 1.448 0.020 . 1 . . . . 72 THR HG2# . 6604 1 923 . 1 1 72 72 THR HG23 H 1 1.448 0.020 . 1 . . . . 72 THR HG2# . 6604 1 924 . 1 1 72 72 THR C C 13 175.209 0.400 . 1 . . . . 72 THR CO . 6604 1 925 . 1 1 72 72 THR CA C 13 57.447 0.400 . 1 . . . . 72 THR CA . 6604 1 926 . 1 1 72 72 THR CB C 13 69.241 0.400 . 1 . . . . 72 THR CB . 6604 1 927 . 1 1 72 72 THR CG2 C 13 19.271 0.400 . 1 . . . . 72 THR CG2 . 6604 1 928 . 1 1 72 72 THR N N 15 116.661 0.100 . 1 . . . . 72 THR N . 6604 1 929 . 1 1 73 73 SER H H 1 8.945 0.020 . 1 . . . . 73 SER HN . 6604 1 930 . 1 1 73 73 SER HA H 1 3.050 0.020 . 1 . . . . 73 SER HA . 6604 1 931 . 1 1 73 73 SER HB2 H 1 3.592 0.020 . 2 . . . . 73 SER HB1 . 6604 1 932 . 1 1 73 73 SER HB3 H 1 3.505 0.020 . 2 . . . . 73 SER HB2 . 6604 1 933 . 1 1 73 73 SER C C 13 175.256 0.400 . 1 . . . . 73 SER CO . 6604 1 934 . 1 1 73 73 SER CA C 13 60.064 0.400 . 1 . . . . 73 SER CA . 6604 1 935 . 1 1 73 73 SER CB C 13 61.307 0.400 . 1 . . . . 73 SER CB . 6604 1 936 . 1 1 73 73 SER N N 15 124.056 0.100 . 1 . . . . 73 SER N . 6604 1 937 . 1 1 74 74 ARG H H 1 7.601 0.020 . 1 . . . . 74 ARG HN . 6604 1 938 . 1 1 74 74 ARG HA H 1 4.217 0.020 . 1 . . . . 74 ARG HA . 6604 1 939 . 1 1 74 74 ARG HB2 H 1 1.807 0.020 . 2 . . . . 74 ARG HB1 . 6604 1 940 . 1 1 74 74 ARG HB3 H 1 1.823 0.020 . 2 . . . . 74 ARG HB2 . 6604 1 941 . 1 1 74 74 ARG HG2 H 1 1.692 0.020 . 1 . . . . 74 ARG HG1 . 6604 1 942 . 1 1 74 74 ARG HG3 H 1 1.692 0.020 . 1 . . . . 74 ARG HG2 . 6604 1 943 . 1 1 74 74 ARG HD2 H 1 3.148 0.020 . 1 . . . . 74 ARG HD1 . 6604 1 944 . 1 1 74 74 ARG HD3 H 1 3.148 0.020 . 1 . . . . 74 ARG HD2 . 6604 1 945 . 1 1 74 74 ARG HE H 1 7.261 0.020 . 1 . . . . 74 ARG HE . 6604 1 946 . 1 1 74 74 ARG C C 13 176.557 0.400 . 1 . . . . 74 ARG CO . 6604 1 947 . 1 1 74 74 ARG CA C 13 56.396 0.400 . 1 . . . . 74 ARG CA . 6604 1 948 . 1 1 74 74 ARG CB C 13 28.887 0.400 . 1 . . . . 74 ARG CB . 6604 1 949 . 1 1 74 74 ARG CG C 13 25.869 0.400 . 1 . . . . 74 ARG CG . 6604 1 950 . 1 1 74 74 ARG CD C 13 42.179 0.400 . 1 . . . . 74 ARG CD . 6604 1 951 . 1 1 74 74 ARG N N 15 117.942 0.100 . 1 . . . . 74 ARG N . 6604 1 952 . 1 1 74 74 ARG NE N 15 81.988 0.100 . 1 . . . . 74 ARG NE . 6604 1 953 . 1 1 75 75 THR H H 1 7.770 0.020 . 1 . . . . 75 THR HN . 6604 1 954 . 1 1 75 75 THR HA H 1 4.195 0.020 . 1 . . . . 75 THR HA . 6604 1 955 . 1 1 75 75 THR HB H 1 3.696 0.020 . 1 . . . . 75 THR HB . 6604 1 956 . 1 1 75 75 THR HG21 H 1 0.683 0.020 . 1 . . . . 75 THR HG2# . 6604 1 957 . 1 1 75 75 THR HG22 H 1 0.683 0.020 . 1 . . . . 75 THR HG2# . 6604 1 958 . 1 1 75 75 THR HG23 H 1 0.683 0.020 . 1 . . . . 75 THR HG2# . 6604 1 959 . 1 1 75 75 THR C C 13 171.591 0.400 . 1 . . . . 75 THR CO . 6604 1 960 . 1 1 75 75 THR CA C 13 60.526 0.400 . 1 . . . . 75 THR CA . 6604 1 961 . 1 1 75 75 THR CB C 13 69.006 0.400 . 1 . . . . 75 THR CB . 6604 1 962 . 1 1 75 75 THR CG2 C 13 21.754 0.400 . 1 . . . . 75 THR CG2 . 6604 1 963 . 1 1 75 75 THR N N 15 118.919 0.100 . 1 . . . . 75 THR N . 6604 1 964 . 1 1 76 76 GLN H H 1 8.000 0.020 . 1 . . . . 76 GLN HN . 6604 1 965 . 1 1 76 76 GLN HA H 1 4.983 0.020 . 1 . . . . 76 GLN HA . 6604 1 966 . 1 1 76 76 GLN HB2 H 1 1.852 0.020 . 2 . . . . 76 GLN HB1 . 6604 1 967 . 1 1 76 76 GLN HB3 H 1 1.696 0.020 . 2 . . . . 76 GLN HB2 . 6604 1 968 . 1 1 76 76 GLN HG2 H 1 2.181 0.020 . 2 . . . . 76 GLN HG1 . 6604 1 969 . 1 1 76 76 GLN HG3 H 1 1.902 0.020 . 2 . . . . 76 GLN HG2 . 6604 1 970 . 1 1 76 76 GLN HE21 H 1 6.399 0.020 . 1 . . . . 76 GLN HE21 . 6604 1 971 . 1 1 76 76 GLN HE22 H 1 7.285 0.020 . 1 . . . . 76 GLN HE22 . 6604 1 972 . 1 1 76 76 GLN C C 13 175.571 0.400 . 1 . . . . 76 GLN CO . 6604 1 973 . 1 1 76 76 GLN CA C 13 52.306 0.400 . 1 . . . . 76 GLN CA . 6604 1 974 . 1 1 76 76 GLN CB C 13 30.078 0.400 . 1 . . . . 76 GLN CB . 6604 1 975 . 1 1 76 76 GLN CG C 13 31.990 0.400 . 1 . . . . 76 GLN CG . 6604 1 976 . 1 1 76 76 GLN CD C 13 179.470 0.400 . 1 . . . . 76 GLN CD . 6604 1 977 . 1 1 76 76 GLN N N 15 122.721 0.100 . 1 . . . . 76 GLN N . 6604 1 978 . 1 1 76 76 GLN NE2 N 15 110.006 0.100 . 1 . . . . 76 GLN NE2 . 6604 1 979 . 1 1 77 77 PHE H H 1 9.047 0.020 . 1 . . . . 77 PHE HN . 6604 1 980 . 1 1 77 77 PHE HA H 1 5.095 0.020 . 1 . . . . 77 PHE HA . 6604 1 981 . 1 1 77 77 PHE HB2 H 1 3.511 0.020 . 2 . . . . 77 PHE HB1 . 6604 1 982 . 1 1 77 77 PHE HB3 H 1 2.726 0.020 . 2 . . . . 77 PHE HB2 . 6604 1 983 . 1 1 77 77 PHE HD1 H 1 7.239 0.020 . 1 . . . . 77 PHE HD# . 6604 1 984 . 1 1 77 77 PHE HD2 H 1 7.239 0.020 . 1 . . . . 77 PHE HD# . 6604 1 985 . 1 1 77 77 PHE HE1 H 1 7.087 0.020 . 1 . . . . 77 PHE HE# . 6604 1 986 . 1 1 77 77 PHE HE2 H 1 7.087 0.020 . 1 . . . . 77 PHE HE# . 6604 1 987 . 1 1 77 77 PHE C C 13 176.959 0.400 . 1 . . . . 77 PHE CO . 6604 1 988 . 1 1 77 77 PHE CA C 13 55.267 0.400 . 1 . . . . 77 PHE CA . 6604 1 989 . 1 1 77 77 PHE CB C 13 43.582 0.400 . 1 . . . . 77 PHE CB . 6604 1 990 . 1 1 77 77 PHE CD1 C 13 132.864 0.400 . 1 . . . . 77 PHE CD# . 6604 1 991 . 1 1 77 77 PHE CD2 C 13 132.864 0.400 . 1 . . . . 77 PHE CD# . 6604 1 992 . 1 1 77 77 PHE CE1 C 13 130.447 0.400 . 1 . . . . 77 PHE CE# . 6604 1 993 . 1 1 77 77 PHE CE2 C 13 130.447 0.400 . 1 . . . . 77 PHE CE# . 6604 1 994 . 1 1 77 77 PHE N N 15 116.855 0.100 . 1 . . . . 77 PHE N . 6604 1 995 . 1 1 78 78 SER H H 1 9.224 0.020 . 1 . . . . 78 SER HN . 6604 1 996 . 1 1 78 78 SER HA H 1 4.624 0.020 . 1 . . . . 78 SER HA . 6604 1 997 . 1 1 78 78 SER HB2 H 1 4.123 0.020 . 2 . . . . 78 SER HB1 . 6604 1 998 . 1 1 78 78 SER HB3 H 1 4.059 0.020 . 2 . . . . 78 SER HB2 . 6604 1 999 . 1 1 78 78 SER C C 13 174.578 0.400 . 1 . . . . 78 SER CO . 6604 1 1000 . 1 1 78 78 SER CA C 13 58.566 0.400 . 1 . . . . 78 SER CA . 6604 1 1001 . 1 1 78 78 SER CB C 13 62.518 0.400 . 1 . . . . 78 SER CB . 6604 1 1002 . 1 1 78 78 SER N N 15 115.992 0.100 . 1 . . . . 78 SER N . 6604 1 1003 . 1 1 79 79 SER H H 1 7.600 0.020 . 1 . . . . 79 SER HN . 6604 1 1004 . 1 1 79 79 SER HA H 1 4.937 0.020 . 1 . . . . 79 SER HA . 6604 1 1005 . 1 1 79 79 SER HB2 H 1 4.336 0.020 . 2 . . . . 79 SER HB1 . 6604 1 1006 . 1 1 79 79 SER HB3 H 1 4.077 0.020 . 2 . . . . 79 SER HB2 . 6604 1 1007 . 1 1 79 79 SER C C 13 174.432 0.400 . 1 . . . . 79 SER CO . 6604 1 1008 . 1 1 79 79 SER CA C 13 55.390 0.400 . 1 . . . . 79 SER CA . 6604 1 1009 . 1 1 79 79 SER CB C 13 65.332 0.400 . 1 . . . . 79 SER CB . 6604 1 1010 . 1 1 79 79 SER N N 15 111.458 0.100 . 1 . . . . 79 SER N . 6604 1 1011 . 1 1 80 80 LEU H H 1 8.753 0.020 . 1 . . . . 80 LEU HN . 6604 1 1012 . 1 1 80 80 LEU HA H 1 3.657 0.020 . 1 . . . . 80 LEU HA . 6604 1 1013 . 1 1 80 80 LEU HB2 H 1 1.637 0.020 . 2 . . . . 80 LEU HB1 . 6604 1 1014 . 1 1 80 80 LEU HB3 H 1 1.144 0.020 . 2 . . . . 80 LEU HB2 . 6604 1 1015 . 1 1 80 80 LEU HG H 1 0.678 0.020 . 1 . . . . 80 LEU HG . 6604 1 1016 . 1 1 80 80 LEU HD11 H 1 0.160 0.020 . 2 . . . . 80 LEU HD1# . 6604 1 1017 . 1 1 80 80 LEU HD12 H 1 0.160 0.020 . 2 . . . . 80 LEU HD1# . 6604 1 1018 . 1 1 80 80 LEU HD13 H 1 0.160 0.020 . 2 . . . . 80 LEU HD1# . 6604 1 1019 . 1 1 80 80 LEU HD21 H 1 0.169 0.020 . 2 . . . . 80 LEU HD2# . 6604 1 1020 . 1 1 80 80 LEU HD22 H 1 0.169 0.020 . 2 . . . . 80 LEU HD2# . 6604 1 1021 . 1 1 80 80 LEU HD23 H 1 0.169 0.020 . 2 . . . . 80 LEU HD2# . 6604 1 1022 . 1 1 80 80 LEU C C 13 178.615 0.400 . 1 . . . . 80 LEU CO . 6604 1 1023 . 1 1 80 80 LEU CA C 13 55.682 0.400 . 1 . . . . 80 LEU CA . 6604 1 1024 . 1 1 80 80 LEU CB C 13 40.601 0.400 . 1 . . . . 80 LEU CB . 6604 1 1025 . 1 1 80 80 LEU CG C 13 25.190 0.400 . 1 . . . . 80 LEU CG . 6604 1 1026 . 1 1 80 80 LEU CD1 C 13 22.119 0.400 . 2 . . . . 80 LEU CD1 . 6604 1 1027 . 1 1 80 80 LEU CD2 C 13 22.996 0.400 . 2 . . . . 80 LEU CD2 . 6604 1 1028 . 1 1 80 80 LEU N N 15 121.864 0.100 . 1 . . . . 80 LEU N . 6604 1 1029 . 1 1 81 81 GLN H H 1 8.806 0.020 . 1 . . . . 81 GLN HN . 6604 1 1030 . 1 1 81 81 GLN HA H 1 4.017 0.020 . 1 . . . . 81 GLN HA . 6604 1 1031 . 1 1 81 81 GLN HB2 H 1 2.195 0.020 . 2 . . . . 81 GLN HB1 . 6604 1 1032 . 1 1 81 81 GLN HB3 H 1 2.391 0.020 . 2 . . . . 81 GLN HB2 . 6604 1 1033 . 1 1 81 81 GLN HG2 H 1 2.692 0.020 . 2 . . . . 81 GLN HG1 . 6604 1 1034 . 1 1 81 81 GLN HG3 H 1 2.613 0.020 . 2 . . . . 81 GLN HG2 . 6604 1 1035 . 1 1 81 81 GLN HE21 H 1 6.944 0.020 . 1 . . . . 81 GLN HE21 . 6604 1 1036 . 1 1 81 81 GLN HE22 H 1 7.739 0.020 . 1 . . . . 81 GLN HE22 . 6604 1 1037 . 1 1 81 81 GLN CA C 13 58.608 0.400 . 1 . . . . 81 GLN CA . 6604 1 1038 . 1 1 81 81 GLN CB C 13 26.453 0.400 . 1 . . . . 81 GLN CB . 6604 1 1039 . 1 1 81 81 GLN CG C 13 32.867 0.400 . 1 . . . . 81 GLN CG . 6604 1 1040 . 1 1 81 81 GLN CD C 13 177.201 0.400 . 1 . . . . 81 GLN CD . 6604 1 1041 . 1 1 81 81 GLN N N 15 118.411 0.100 . 1 . . . . 81 GLN N . 6604 1 1042 . 1 1 81 81 GLN NE2 N 15 112.555 0.100 . 1 . . . . 81 GLN NE2 . 6604 1 1043 . 1 1 82 82 GLN H H 1 7.755 0.020 . 1 . . . . 82 GLN HN . 6604 1 1044 . 1 1 82 82 GLN HA H 1 3.976 0.020 . 1 . . . . 82 GLN HA . 6604 1 1045 . 1 1 82 82 GLN HB2 H 1 2.379 0.020 . 2 . . . . 82 GLN HB1 . 6604 1 1046 . 1 1 82 82 GLN HB3 H 1 2.249 0.020 . 2 . . . . 82 GLN HB2 . 6604 1 1047 . 1 1 82 82 GLN HG2 H 1 2.632 0.020 . 2 . . . . 82 GLN HG1 . 6604 1 1048 . 1 1 82 82 GLN HG3 H 1 2.527 0.020 . 2 . . . . 82 GLN HG2 . 6604 1 1049 . 1 1 82 82 GLN HE21 H 1 7.029 0.020 . 1 . . . . 82 GLN HE21 . 6604 1 1050 . 1 1 82 82 GLN HE22 H 1 7.667 0.020 . 1 . . . . 82 GLN HE22 . 6604 1 1051 . 1 1 82 82 GLN C C 13 178.065 0.400 . 1 . . . . 82 GLN CO . 6604 1 1052 . 1 1 82 82 GLN CA C 13 58.065 0.400 . 1 . . . . 82 GLN CA . 6604 1 1053 . 1 1 82 82 GLN CB C 13 28.962 0.400 . 1 . . . . 82 GLN CB . 6604 1 1054 . 1 1 82 82 GLN CG C 13 33.604 0.400 . 1 . . . . 82 GLN CG . 6604 1 1055 . 1 1 82 82 GLN CD C 13 177.143 0.400 . 1 . . . . 82 GLN CD . 6604 1 1056 . 1 1 82 82 GLN N N 15 119.334 0.100 . 1 . . . . 82 GLN N . 6604 1 1057 . 1 1 82 82 GLN NE2 N 15 112.555 0.100 . 1 . . . . 82 GLN NE2 . 6604 1 1058 . 1 1 83 83 LEU H H 1 6.953 0.020 . 1 . . . . 83 LEU HN . 6604 1 1059 . 1 1 83 83 LEU HA H 1 2.005 0.020 . 1 . . . . 83 LEU HA . 6604 1 1060 . 1 1 83 83 LEU HB2 H 1 1.742 0.020 . 2 . . . . 83 LEU HB1 . 6604 1 1061 . 1 1 83 83 LEU HB3 H 1 1.163 0.020 . 2 . . . . 83 LEU HB2 . 6604 1 1062 . 1 1 83 83 LEU HG H 1 1.486 0.020 . 1 . . . . 83 LEU HG . 6604 1 1063 . 1 1 83 83 LEU HD11 H 1 0.946 0.020 . 2 . . . . 83 LEU HD1# . 6604 1 1064 . 1 1 83 83 LEU HD12 H 1 0.946 0.020 . 2 . . . . 83 LEU HD1# . 6604 1 1065 . 1 1 83 83 LEU HD13 H 1 0.946 0.020 . 2 . . . . 83 LEU HD1# . 6604 1 1066 . 1 1 83 83 LEU HD21 H 1 0.600 0.020 . 2 . . . . 83 LEU HD2# . 6604 1 1067 . 1 1 83 83 LEU HD22 H 1 0.600 0.020 . 2 . . . . 83 LEU HD2# . 6604 1 1068 . 1 1 83 83 LEU HD23 H 1 0.600 0.020 . 2 . . . . 83 LEU HD2# . 6604 1 1069 . 1 1 83 83 LEU C C 13 179.094 0.400 . 1 . . . . 83 LEU CO . 6604 1 1070 . 1 1 83 83 LEU CA C 13 57.614 0.400 . 1 . . . . 83 LEU CA . 6604 1 1071 . 1 1 83 83 LEU CB C 13 40.837 0.400 . 1 . . . . 83 LEU CB . 6604 1 1072 . 1 1 83 83 LEU CG C 13 25.921 0.400 . 1 . . . . 83 LEU CG . 6604 1 1073 . 1 1 83 83 LEU CD1 C 13 26.944 0.400 . 2 . . . . 83 LEU CD1 . 6604 1 1074 . 1 1 83 83 LEU CD2 C 13 22.558 0.400 . 2 . . . . 83 LEU CD2 . 6604 1 1075 . 1 1 83 83 LEU N N 15 123.869 0.100 . 1 . . . . 83 LEU N . 6604 1 1076 . 1 1 84 84 VAL H H 1 7.848 0.020 . 1 . . . . 84 VAL HN . 6604 1 1077 . 1 1 84 84 VAL HA H 1 2.834 0.020 . 1 . . . . 84 VAL HA . 6604 1 1078 . 1 1 84 84 VAL HB H 1 1.248 0.020 . 1 . . . . 84 VAL HB . 6604 1 1079 . 1 1 84 84 VAL HG11 H 1 -0.366 0.020 . 2 . . . . 84 VAL HG1# . 6604 1 1080 . 1 1 84 84 VAL HG12 H 1 -0.366 0.020 . 2 . . . . 84 VAL HG1# . 6604 1 1081 . 1 1 84 84 VAL HG13 H 1 -0.366 0.020 . 2 . . . . 84 VAL HG1# . 6604 1 1082 . 1 1 84 84 VAL HG21 H 1 0.005 0.020 . 2 . . . . 84 VAL HG2# . 6604 1 1083 . 1 1 84 84 VAL HG22 H 1 0.005 0.020 . 2 . . . . 84 VAL HG2# . 6604 1 1084 . 1 1 84 84 VAL HG23 H 1 0.005 0.020 . 2 . . . . 84 VAL HG2# . 6604 1 1085 . 1 1 84 84 VAL C C 13 179.116 0.400 . 1 . . . . 84 VAL CO . 6604 1 1086 . 1 1 84 84 VAL CA C 13 65.172 0.400 . 1 . . . . 84 VAL CA . 6604 1 1087 . 1 1 84 84 VAL CB C 13 30.595 0.400 . 1 . . . . 84 VAL CB . 6604 1 1088 . 1 1 84 84 VAL CG1 C 13 20.240 0.400 . 2 . . . . 84 VAL CG1 . 6604 1 1089 . 1 1 84 84 VAL CG2 C 13 19.899 0.400 . 2 . . . . 84 VAL CG2 . 6604 1 1090 . 1 1 84 84 VAL N N 15 119.718 0.100 . 1 . . . . 84 VAL N . 6604 1 1091 . 1 1 85 85 ALA H H 1 7.924 0.020 . 1 . . . . 85 ALA HN . 6604 1 1092 . 1 1 85 85 ALA HA H 1 3.922 0.020 . 1 . . . . 85 ALA HA . 6604 1 1093 . 1 1 85 85 ALA HB1 H 1 1.443 0.020 . 1 . . . . 85 ALA HB# . 6604 1 1094 . 1 1 85 85 ALA HB2 H 1 1.443 0.020 . 1 . . . . 85 ALA HB# . 6604 1 1095 . 1 1 85 85 ALA HB3 H 1 1.443 0.020 . 1 . . . . 85 ALA HB# . 6604 1 1096 . 1 1 85 85 ALA CA C 13 53.890 0.400 . 1 . . . . 85 ALA CA . 6604 1 1097 . 1 1 85 85 ALA CB C 13 16.998 0.400 . 1 . . . . 85 ALA CB . 6604 1 1098 . 1 1 85 85 ALA N N 15 122.477 0.100 . 1 . . . . 85 ALA N . 6604 1 1099 . 1 1 86 86 TYR H H 1 7.743 0.020 . 1 . . . . 86 TYR HN . 6604 1 1100 . 1 1 86 86 TYR HA H 1 4.046 0.020 . 1 . . . . 86 TYR HA . 6604 1 1101 . 1 1 86 86 TYR HB2 H 1 3.033 0.020 . 2 . . . . 86 TYR HB1 . 6604 1 1102 . 1 1 86 86 TYR HB3 H 1 2.700 0.020 . 2 . . . . 86 TYR HB2 . 6604 1 1103 . 1 1 86 86 TYR HD1 H 1 7.085 0.020 . 1 . . . . 86 TYR HD# . 6604 1 1104 . 1 1 86 86 TYR HD2 H 1 7.085 0.020 . 1 . . . . 86 TYR HD# . 6604 1 1105 . 1 1 86 86 TYR HE1 H 1 6.603 0.020 . 1 . . . . 86 TYR HE# . 6604 1 1106 . 1 1 86 86 TYR HE2 H 1 6.603 0.020 . 1 . . . . 86 TYR HE# . 6604 1 1107 . 1 1 86 86 TYR C C 13 179.133 0.400 . 1 . . . . 86 TYR CO . 6604 1 1108 . 1 1 86 86 TYR CA C 13 61.087 0.400 . 1 . . . . 86 TYR CA . 6604 1 1109 . 1 1 86 86 TYR CB C 13 38.643 0.400 . 1 . . . . 86 TYR CB . 6604 1 1110 . 1 1 86 86 TYR CD1 C 13 133.627 0.400 . 1 . . . . 86 TYR CD# . 6604 1 1111 . 1 1 86 86 TYR CD2 C 13 133.627 0.400 . 1 . . . . 86 TYR CD# . 6604 1 1112 . 1 1 86 86 TYR CE1 C 13 117.781 0.400 . 1 . . . . 86 TYR CE# . 6604 1 1113 . 1 1 86 86 TYR CE2 C 13 117.781 0.400 . 1 . . . . 86 TYR CE# . 6604 1 1114 . 1 1 86 86 TYR N N 15 119.650 0.100 . 1 . . . . 86 TYR N . 6604 1 1115 . 1 1 87 87 TYR H H 1 7.796 0.020 . 1 . . . . 87 TYR HN . 6604 1 1116 . 1 1 87 87 TYR HA H 1 5.076 0.020 . 1 . . . . 87 TYR HA . 6604 1 1117 . 1 1 87 87 TYR HB2 H 1 3.169 0.020 . 2 . . . . 87 TYR HB1 . 6604 1 1118 . 1 1 87 87 TYR HB3 H 1 2.310 0.020 . 2 . . . . 87 TYR HB2 . 6604 1 1119 . 1 1 87 87 TYR HD1 H 1 7.371 0.020 . 1 . . . . 87 TYR HD# . 6604 1 1120 . 1 1 87 87 TYR HD2 H 1 7.371 0.020 . 1 . . . . 87 TYR HD# . 6604 1 1121 . 1 1 87 87 TYR HE1 H 1 6.951 0.020 . 1 . . . . 87 TYR HE# . 6604 1 1122 . 1 1 87 87 TYR HE2 H 1 6.951 0.020 . 1 . . . . 87 TYR HE# . 6604 1 1123 . 1 1 87 87 TYR C C 13 177.201 0.400 . 1 . . . . 87 TYR CO . 6604 1 1124 . 1 1 87 87 TYR CA C 13 59.187 0.400 . 1 . . . . 87 TYR CA . 6604 1 1125 . 1 1 87 87 TYR CB C 13 36.331 0.400 . 1 . . . . 87 TYR CB . 6604 1 1126 . 1 1 87 87 TYR CD1 C 13 134.310 0.400 . 1 . . . . 87 TYR CD# . 6604 1 1127 . 1 1 87 87 TYR CD2 C 13 134.310 0.400 . 1 . . . . 87 TYR CD# . 6604 1 1128 . 1 1 87 87 TYR CE1 C 13 117.207 0.400 . 1 . . . . 87 TYR CE# . 6604 1 1129 . 1 1 87 87 TYR CE2 C 13 117.207 0.400 . 1 . . . . 87 TYR CE# . 6604 1 1130 . 1 1 87 87 TYR N N 15 118.065 0.100 . 1 . . . . 87 TYR N . 6604 1 1131 . 1 1 88 88 SER H H 1 7.458 0.020 . 1 . . . . 88 SER HN . 6604 1 1132 . 1 1 88 88 SER HA H 1 4.974 0.020 . 1 . . . . 88 SER HA . 6604 1 1133 . 1 1 88 88 SER HB2 H 1 3.892 0.020 . 2 . . . . 88 SER HB1 . 6604 1 1134 . 1 1 88 88 SER HB3 H 1 3.836 0.020 . 2 . . . . 88 SER HB2 . 6604 1 1135 . 1 1 88 88 SER C C 13 174.860 0.400 . 1 . . . . 88 SER CO . 6604 1 1136 . 1 1 88 88 SER CA C 13 59.138 0.400 . 1 . . . . 88 SER CA . 6604 1 1137 . 1 1 88 88 SER CB C 13 61.745 0.400 . 1 . . . . 88 SER CB . 6604 1 1138 . 1 1 88 88 SER N N 15 114.411 0.100 . 1 . . . . 88 SER N . 6604 1 1139 . 1 1 89 89 LYS H H 1 7.169 0.020 . 1 . . . . 89 LYS HN . 6604 1 1140 . 1 1 89 89 LYS HA H 1 4.124 0.020 . 1 . . . . 89 LYS HA . 6604 1 1141 . 1 1 89 89 LYS HB2 H 1 1.177 0.020 . 2 . . . . 89 LYS HB1 . 6604 1 1142 . 1 1 89 89 LYS HB3 H 1 1.386 0.020 . 2 . . . . 89 LYS HB2 . 6604 1 1143 . 1 1 89 89 LYS HG2 H 1 1.275 0.020 . 2 . . . . 89 LYS HG1 . 6604 1 1144 . 1 1 89 89 LYS HG3 H 1 1.086 0.020 . 2 . . . . 89 LYS HG2 . 6604 1 1145 . 1 1 89 89 LYS HD2 H 1 1.499 0.020 . 2 . . . . 89 LYS HD1 . 6604 1 1146 . 1 1 89 89 LYS HD3 H 1 1.281 0.020 . 2 . . . . 89 LYS HD2 . 6604 1 1147 . 1 1 89 89 LYS HE2 H 1 2.898 0.020 . 1 . . . . 89 LYS HE1 . 6604 1 1148 . 1 1 89 89 LYS HE3 H 1 2.821 0.020 . 1 . . . . 89 LYS HE2 . 6604 1 1149 . 1 1 89 89 LYS C C 13 176.733 0.400 . 1 . . . . 89 LYS CO . 6604 1 1150 . 1 1 89 89 LYS CA C 13 55.360 0.400 . 1 . . . . 89 LYS CA . 6604 1 1151 . 1 1 89 89 LYS CB C 13 33.079 0.400 . 1 . . . . 89 LYS CB . 6604 1 1152 . 1 1 89 89 LYS CG C 13 22.822 0.400 . 1 . . . . 89 LYS CG . 6604 1 1153 . 1 1 89 89 LYS CD C 13 28.266 0.400 . 1 . . . . 89 LYS CD . 6604 1 1154 . 1 1 89 89 LYS CE C 13 41.074 0.400 . 1 . . . . 89 LYS CE . 6604 1 1155 . 1 1 89 89 LYS N N 15 120.560 0.100 . 1 . . . . 89 LYS N . 6604 1 1156 . 1 1 90 90 HIS H H 1 7.644 0.020 . 1 . . . . 90 HIS HN . 6604 1 1157 . 1 1 90 90 HIS HA H 1 4.578 0.020 . 1 . . . . 90 HIS HA . 6604 1 1158 . 1 1 90 90 HIS HB2 H 1 2.469 0.020 . 2 . . . . 90 HIS HB1 . 6604 1 1159 . 1 1 90 90 HIS HB3 H 1 3.016 0.020 . 2 . . . . 90 HIS HB2 . 6604 1 1160 . 1 1 90 90 HIS HD2 H 1 6.679 0.020 . 1 . . . . 90 HIS HD2 . 6604 1 1161 . 1 1 90 90 HIS HE1 H 1 7.982 0.020 . 1 . . . . 90 HIS HE1 . 6604 1 1162 . 1 1 90 90 HIS C C 13 172.842 0.400 . 1 . . . . 90 HIS CO . 6604 1 1163 . 1 1 90 90 HIS CA C 13 51.642 0.400 . 1 . . . . 90 HIS CA . 6604 1 1164 . 1 1 90 90 HIS CB C 13 28.847 0.400 . 1 . . . . 90 HIS CB . 6604 1 1165 . 1 1 90 90 HIS CD2 C 13 121.102 0.400 . 1 . . . . 90 HIS CD2 . 6604 1 1166 . 1 1 90 90 HIS CE1 C 13 136.046 0.400 . 1 . . . . 90 HIS CE1 . 6604 1 1167 . 1 1 90 90 HIS N N 15 115.670 0.100 . 1 . . . . 90 HIS N . 6604 1 1168 . 1 1 91 91 ALA H H 1 8.717 0.020 . 1 . . . . 91 ALA HN . 6604 1 1169 . 1 1 91 91 ALA HA H 1 3.942 0.020 . 1 . . . . 91 ALA HA . 6604 1 1170 . 1 1 91 91 ALA HB1 H 1 1.249 0.020 . 1 . . . . 91 ALA HB# . 6604 1 1171 . 1 1 91 91 ALA HB2 H 1 1.249 0.020 . 1 . . . . 91 ALA HB# . 6604 1 1172 . 1 1 91 91 ALA HB3 H 1 1.249 0.020 . 1 . . . . 91 ALA HB# . 6604 1 1173 . 1 1 91 91 ALA C C 13 177.876 0.400 . 1 . . . . 91 ALA CO . 6604 1 1174 . 1 1 91 91 ALA CA C 13 54.647 0.400 . 1 . . . . 91 ALA CA . 6604 1 1175 . 1 1 91 91 ALA CB C 13 16.970 0.400 . 1 . . . . 91 ALA CB . 6604 1 1176 . 1 1 91 91 ALA N N 15 124.778 0.100 . 1 . . . . 91 ALA N . 6604 1 1177 . 1 1 92 92 ASP H H 1 8.358 0.020 . 1 . . . . 92 ASP HN . 6604 1 1178 . 1 1 92 92 ASP HA H 1 4.241 0.020 . 1 . . . . 92 ASP HA . 6604 1 1179 . 1 1 92 92 ASP HB2 H 1 3.345 0.020 . 2 . . . . 92 ASP HB1 . 6604 1 1180 . 1 1 92 92 ASP HB3 H 1 2.160 0.020 . 2 . . . . 92 ASP HB2 . 6604 1 1181 . 1 1 92 92 ASP C C 13 175.458 0.400 . 1 . . . . 92 ASP CO . 6604 1 1182 . 1 1 92 92 ASP CA C 13 52.907 0.400 . 1 . . . . 92 ASP CA . 6604 1 1183 . 1 1 92 92 ASP CB C 13 40.149 0.400 . 1 . . . . 92 ASP CB . 6604 1 1184 . 1 1 92 92 ASP N N 15 112.311 0.100 . 1 . . . . 92 ASP N . 6604 1 1185 . 1 1 93 93 GLY H H 1 8.251 0.020 . 1 . . . . 93 GLY HN . 6604 1 1186 . 1 1 93 93 GLY HA2 H 1 4.641 0.020 . 1 . . . . 93 GLY HA1 . 6604 1 1187 . 1 1 93 93 GLY HA3 H 1 3.568 0.020 . 1 . . . . 93 GLY HA2 . 6604 1 1188 . 1 1 93 93 GLY C C 13 176.666 0.400 . 1 . . . . 93 GLY CO . 6604 1 1189 . 1 1 93 93 GLY CA C 13 44.130 0.400 . 1 . . . . 93 GLY CA . 6604 1 1190 . 1 1 93 93 GLY N N 15 105.119 0.100 . 1 . . . . 93 GLY N . 6604 1 1191 . 1 1 94 94 LEU H H 1 8.142 0.020 . 1 . . . . 94 LEU HN . 6604 1 1192 . 1 1 94 94 LEU HA H 1 3.858 0.020 . 1 . . . . 94 LEU HA . 6604 1 1193 . 1 1 94 94 LEU HB2 H 1 1.655 0.020 . 2 . . . . 94 LEU HB1 . 6604 1 1194 . 1 1 94 94 LEU HB3 H 1 1.213 0.020 . 2 . . . . 94 LEU HB2 . 6604 1 1195 . 1 1 94 94 LEU HG H 1 1.443 0.020 . 1 . . . . 94 LEU HG . 6604 1 1196 . 1 1 94 94 LEU HD11 H 1 -0.051 0.020 . 2 . . . . 94 LEU HD1# . 6604 1 1197 . 1 1 94 94 LEU HD12 H 1 -0.051 0.020 . 2 . . . . 94 LEU HD1# . 6604 1 1198 . 1 1 94 94 LEU HD13 H 1 -0.051 0.020 . 2 . . . . 94 LEU HD1# . 6604 1 1199 . 1 1 94 94 LEU C C 13 177.380 0.400 . 1 . . . . 94 LEU CO . 6604 1 1200 . 1 1 94 94 LEU CA C 13 54.449 0.400 . 1 . . . . 94 LEU CA . 6604 1 1201 . 1 1 94 94 LEU CB C 13 42.028 0.400 . 1 . . . . 94 LEU CB . 6604 1 1202 . 1 1 94 94 LEU CG C 13 29.991 0.400 . 1 . . . . 94 LEU CG . 6604 1 1203 . 1 1 94 94 LEU N N 15 121.613 0.100 . 1 . . . . 94 LEU N . 6604 1 1204 . 1 1 95 95 CYS H H 1 7.561 0.020 . 1 . . . . 95 CYS HN . 6604 1 1205 . 1 1 95 95 CYS HA H 1 4.269 0.020 . 1 . . . . 95 CYS HA . 6604 1 1206 . 1 1 95 95 CYS HB2 H 1 2.988 0.020 . 2 . . . . 95 CYS HB1 . 6604 1 1207 . 1 1 95 95 CYS HB3 H 1 3.365 0.020 . 2 . . . . 95 CYS HB2 . 6604 1 1208 . 1 1 95 95 CYS C C 13 173.772 0.400 . 1 . . . . 95 CYS CO . 6604 1 1209 . 1 1 95 95 CYS CA C 13 57.319 0.400 . 1 . . . . 95 CYS CA . 6604 1 1210 . 1 1 95 95 CYS CB C 13 26.775 0.400 . 1 . . . . 95 CYS CB . 6604 1 1211 . 1 1 95 95 CYS N N 15 116.667 0.100 . 1 . . . . 95 CYS N . 6604 1 1212 . 1 1 96 96 HIS H H 1 7.235 0.020 . 1 . . . . 96 HIS HN . 6604 1 1213 . 1 1 96 96 HIS HA H 1 4.224 0.020 . 1 . . . . 96 HIS HA . 6604 1 1214 . 1 1 96 96 HIS HB2 H 1 3.436 0.020 . 2 . . . . 96 HIS HB1 . 6604 1 1215 . 1 1 96 96 HIS HB3 H 1 2.512 0.020 . 2 . . . . 96 HIS HB2 . 6604 1 1216 . 1 1 96 96 HIS HD2 H 1 7.383 0.020 . 1 . . . . 96 HIS HD2 . 6604 1 1217 . 1 1 96 96 HIS HE1 H 1 8.370 0.020 . 1 . . . . 96 HIS HE1 . 6604 1 1218 . 1 1 96 96 HIS C C 13 175.181 0.400 . 1 . . . . 96 HIS CO . 6604 1 1219 . 1 1 96 96 HIS CA C 13 54.605 0.400 . 1 . . . . 96 HIS CA . 6604 1 1220 . 1 1 96 96 HIS CB C 13 30.229 0.400 . 1 . . . . 96 HIS CB . 6604 1 1221 . 1 1 96 96 HIS CE1 C 13 136.557 0.400 . 1 . . . . 96 HIS CE1 . 6604 1 1222 . 1 1 96 96 HIS N N 15 117.799 0.100 . 1 . . . . 96 HIS N . 6604 1 1223 . 1 1 97 97 ARG H H 1 7.939 0.020 . 1 . . . . 97 ARG HN . 6604 1 1224 . 1 1 97 97 ARG HA H 1 4.131 0.020 . 1 . . . . 97 ARG HA . 6604 1 1225 . 1 1 97 97 ARG HB2 H 1 1.418 0.020 . 2 . . . . 97 ARG HB1 . 6604 1 1226 . 1 1 97 97 ARG HB3 H 1 1.515 0.020 . 2 . . . . 97 ARG HB2 . 6604 1 1227 . 1 1 97 97 ARG HG2 H 1 1.202 0.020 . 2 . . . . 97 ARG HG1 . 6604 1 1228 . 1 1 97 97 ARG HG3 H 1 1.320 0.020 . 2 . . . . 97 ARG HG2 . 6604 1 1229 . 1 1 97 97 ARG HD2 H 1 2.820 0.020 . 2 . . . . 97 ARG HD1 . 6604 1 1230 . 1 1 97 97 ARG HD3 H 1 2.998 0.020 . 2 . . . . 97 ARG HD2 . 6604 1 1231 . 1 1 97 97 ARG HE H 1 6.988 0.020 . 1 . . . . 97 ARG HE . 6604 1 1232 . 1 1 97 97 ARG C C 13 177.034 0.400 . 1 . . . . 97 ARG CO . 6604 1 1233 . 1 1 97 97 ARG CA C 13 55.373 0.400 . 1 . . . . 97 ARG CA . 6604 1 1234 . 1 1 97 97 ARG CB C 13 29.854 0.400 . 1 . . . . 97 ARG CB . 6604 1 1235 . 1 1 97 97 ARG CG C 13 26.186 0.400 . 1 . . . . 97 ARG CG . 6604 1 1236 . 1 1 97 97 ARG CD C 13 42.495 0.400 . 1 . . . . 97 ARG CD . 6604 1 1237 . 1 1 97 97 ARG N N 15 119.919 0.100 . 1 . . . . 97 ARG N . 6604 1 1238 . 1 1 97 97 ARG NE N 15 82.662 0.100 . 1 . . . . 97 ARG NE . 6604 1 1239 . 1 1 98 98 LEU H H 1 8.183 0.020 . 1 . . . . 98 LEU HN . 6604 1 1240 . 1 1 98 98 LEU HA H 1 4.418 0.020 . 1 . . . . 98 LEU HA . 6604 1 1241 . 1 1 98 98 LEU HB2 H 1 1.235 0.020 . 2 . . . . 98 LEU HB1 . 6604 1 1242 . 1 1 98 98 LEU HB3 H 1 0.448 0.020 . 2 . . . . 98 LEU HB2 . 6604 1 1243 . 1 1 98 98 LEU HG H 1 1.182 0.020 . 1 . . . . 98 LEU HG . 6604 1 1244 . 1 1 98 98 LEU HD11 H 1 0.402 0.020 . 2 . . . . 98 LEU HD1# . 6604 1 1245 . 1 1 98 98 LEU HD12 H 1 0.402 0.020 . 2 . . . . 98 LEU HD1# . 6604 1 1246 . 1 1 98 98 LEU HD13 H 1 0.402 0.020 . 2 . . . . 98 LEU HD1# . 6604 1 1247 . 1 1 98 98 LEU HD21 H 1 -0.125 0.020 . 2 . . . . 98 LEU HD2# . 6604 1 1248 . 1 1 98 98 LEU HD22 H 1 -0.125 0.020 . 2 . . . . 98 LEU HD2# . 6604 1 1249 . 1 1 98 98 LEU HD23 H 1 -0.125 0.020 . 2 . . . . 98 LEU HD2# . 6604 1 1250 . 1 1 98 98 LEU C C 13 178.175 0.400 . 1 . . . . 98 LEU CO . 6604 1 1251 . 1 1 98 98 LEU CA C 13 53.575 0.400 . 1 . . . . 98 LEU CA . 6604 1 1252 . 1 1 98 98 LEU CB C 13 37.482 0.400 . 1 . . . . 98 LEU CB . 6604 1 1253 . 1 1 98 98 LEU CG C 13 24.758 0.400 . 1 . . . . 98 LEU CG . 6604 1 1254 . 1 1 98 98 LEU CD1 C 13 20.457 0.400 . 2 . . . . 98 LEU CD1 . 6604 1 1255 . 1 1 98 98 LEU CD2 C 13 23.424 0.400 . 2 . . . . 98 LEU CD2 . 6604 1 1256 . 1 1 98 98 LEU N N 15 124.928 0.100 . 1 . . . . 98 LEU N . 6604 1 1257 . 1 1 99 99 THR H H 1 8.648 0.020 . 1 . . . . 99 THR HN . 6604 1 1258 . 1 1 99 99 THR HA H 1 4.471 0.020 . 1 . . . . 99 THR HA . 6604 1 1259 . 1 1 99 99 THR HB H 1 4.343 0.020 . 1 . . . . 99 THR HB . 6604 1 1260 . 1 1 99 99 THR HG21 H 1 1.334 0.020 . 1 . . . . 99 THR HG2# . 6604 1 1261 . 1 1 99 99 THR HG22 H 1 1.334 0.020 . 1 . . . . 99 THR HG2# . 6604 1 1262 . 1 1 99 99 THR HG23 H 1 1.334 0.020 . 1 . . . . 99 THR HG2# . 6604 1 1263 . 1 1 99 99 THR C C 13 175.852 0.400 . 1 . . . . 99 THR CO . 6604 1 1264 . 1 1 99 99 THR CA C 13 59.768 0.400 . 1 . . . . 99 THR CA . 6604 1 1265 . 1 1 99 99 THR CB C 13 68.248 0.400 . 1 . . . . 99 THR CB . 6604 1 1266 . 1 1 99 99 THR CG2 C 13 19.873 0.400 . 1 . . . . 99 THR CG2 . 6604 1 1267 . 1 1 99 99 THR N N 15 113.829 0.100 . 1 . . . . 99 THR N . 6604 1 1268 . 1 1 100 100 ASN H H 1 7.754 0.020 . 1 . . . . 100 ASN HN . 6604 1 1269 . 1 1 100 100 ASN HA H 1 4.828 0.020 . 1 . . . . 100 ASN HA . 6604 1 1270 . 1 1 100 100 ASN HB2 H 1 2.775 0.020 . 2 . . . . 100 ASN HB1 . 6604 1 1271 . 1 1 100 100 ASN HB3 H 1 2.700 0.020 . 2 . . . . 100 ASN HB2 . 6604 1 1272 . 1 1 100 100 ASN HD21 H 1 7.073 0.020 . 1 . . . . 100 ASN HD21 . 6604 1 1273 . 1 1 100 100 ASN HD22 H 1 7.442 0.020 . 1 . . . . 100 ASN HD22 . 6604 1 1274 . 1 1 100 100 ASN C C 13 173.632 0.400 . 1 . . . . 100 ASN CO . 6604 1 1275 . 1 1 100 100 ASN CA C 13 51.544 0.400 . 1 . . . . 100 ASN CA . 6604 1 1276 . 1 1 100 100 ASN CB C 13 39.122 0.400 . 1 . . . . 100 ASN CB . 6604 1 1277 . 1 1 100 100 ASN CG C 13 177.071 0.400 . 1 . . . . 100 ASN CG . 6604 1 1278 . 1 1 100 100 ASN N N 15 121.832 0.100 . 1 . . . . 100 ASN N . 6604 1 1279 . 1 1 100 100 ASN ND2 N 15 113.278 0.100 . 1 . . . . 100 ASN ND2 . 6604 1 1280 . 1 1 101 101 VAL H H 1 8.509 0.020 . 1 . . . . 101 VAL HN . 6604 1 1281 . 1 1 101 101 VAL HA H 1 3.173 0.020 . 1 . . . . 101 VAL HA . 6604 1 1282 . 1 1 101 101 VAL HB H 1 1.843 0.020 . 1 . . . . 101 VAL HB . 6604 1 1283 . 1 1 101 101 VAL HG11 H 1 1.121 0.020 . 2 . . . . 101 VAL HG1# . 6604 1 1284 . 1 1 101 101 VAL HG12 H 1 1.121 0.020 . 2 . . . . 101 VAL HG1# . 6604 1 1285 . 1 1 101 101 VAL HG13 H 1 1.121 0.020 . 2 . . . . 101 VAL HG1# . 6604 1 1286 . 1 1 101 101 VAL HG21 H 1 0.857 0.020 . 2 . . . . 101 VAL HG2# . 6604 1 1287 . 1 1 101 101 VAL HG22 H 1 0.857 0.020 . 2 . . . . 101 VAL HG2# . 6604 1 1288 . 1 1 101 101 VAL HG23 H 1 0.857 0.020 . 2 . . . . 101 VAL HG2# . 6604 1 1289 . 1 1 101 101 VAL C C 13 176.321 0.400 . 1 . . . . 101 VAL CO . 6604 1 1290 . 1 1 101 101 VAL CA C 13 61.573 0.400 . 1 . . . . 101 VAL CA . 6604 1 1291 . 1 1 101 101 VAL CB C 13 30.583 0.400 . 1 . . . . 101 VAL CB . 6604 1 1292 . 1 1 101 101 VAL CG1 C 13 21.773 0.400 . 2 . . . . 101 VAL CG1 . 6604 1 1293 . 1 1 101 101 VAL CG2 C 13 21.315 0.400 . 2 . . . . 101 VAL CG2 . 6604 1 1294 . 1 1 101 101 VAL N N 15 123.718 0.100 . 1 . . . . 101 VAL N . 6604 1 1295 . 1 1 102 102 CYS H H 1 8.296 0.020 . 1 . . . . 102 CYS HN . 6604 1 1296 . 1 1 102 102 CYS HA H 1 4.030 0.020 . 1 . . . . 102 CYS HA . 6604 1 1297 . 1 1 102 102 CYS HB2 H 1 2.701 0.020 . 2 . . . . 102 CYS HB1 . 6604 1 1298 . 1 1 102 102 CYS HB3 H 1 1.935 0.020 . 2 . . . . 102 CYS HB2 . 6604 1 1299 . 1 1 102 102 CYS CA C 13 57.184 0.400 . 1 . . . . 102 CYS CA . 6604 1 1300 . 1 1 102 102 CYS CB C 13 27.054 0.400 . 1 . . . . 102 CYS CB . 6604 1 1301 . 1 1 102 102 CYS N N 15 129.260 0.100 . 1 . . . . 102 CYS N . 6604 1 1302 . 1 1 103 103 PRO HA H 1 4.681 0.020 . 1 . . . . 103 PRO HA . 6604 1 1303 . 1 1 103 103 PRO HB2 H 1 2.382 0.020 . 2 . . . . 103 PRO HB1 . 6604 1 1304 . 1 1 103 103 PRO HB3 H 1 1.981 0.020 . 2 . . . . 103 PRO HB2 . 6604 1 1305 . 1 1 103 103 PRO HG2 H 1 2.102 0.020 . 2 . . . . 103 PRO HG1 . 6604 1 1306 . 1 1 103 103 PRO HG3 H 1 2.050 0.020 . 2 . . . . 103 PRO HG2 . 6604 1 1307 . 1 1 103 103 PRO HD2 H 1 3.918 0.020 . 2 . . . . 103 PRO HD1 . 6604 1 1308 . 1 1 103 103 PRO HD3 H 1 3.887 0.020 . 2 . . . . 103 PRO HD2 . 6604 1 1309 . 1 1 103 103 PRO C C 13 177.959 0.400 . 1 . . . . 103 PRO CO . 6604 1 1310 . 1 1 103 103 PRO CA C 13 61.904 0.400 . 1 . . . . 103 PRO CA . 6604 1 1311 . 1 1 103 103 PRO CB C 13 31.534 0.400 . 1 . . . . 103 PRO CB . 6604 1 1312 . 1 1 103 103 PRO CG C 13 26.345 0.400 . 1 . . . . 103 PRO CG . 6604 1 1313 . 1 1 103 103 PRO CD C 13 50.888 0.400 . 1 . . . . 103 PRO CD . 6604 1 1314 . 1 1 104 104 THR H H 1 8.129 0.020 . 1 . . . . 104 THR HN . 6604 1 1315 . 1 1 104 104 THR HA H 1 4.453 0.020 . 1 . . . . 104 THR HA . 6604 1 1316 . 1 1 104 104 THR HB H 1 4.211 0.020 . 1 . . . . 104 THR HB . 6604 1 1317 . 1 1 104 104 THR HG21 H 1 1.195 0.020 . 1 . . . . 104 THR HG2# . 6604 1 1318 . 1 1 104 104 THR HG22 H 1 1.195 0.020 . 1 . . . . 104 THR HG2# . 6604 1 1319 . 1 1 104 104 THR HG23 H 1 1.195 0.020 . 1 . . . . 104 THR HG2# . 6604 1 1320 . 1 1 104 104 THR C C 13 175.215 0.400 . 1 . . . . 104 THR CO . 6604 1 1321 . 1 1 104 104 THR CA C 13 60.250 0.400 . 1 . . . . 104 THR CA . 6604 1 1322 . 1 1 104 104 THR CB C 13 68.825 0.400 . 1 . . . . 104 THR CB . 6604 1 1323 . 1 1 104 104 THR CG2 C 13 20.651 0.400 . 1 . . . . 104 THR CG2 . 6604 1 1324 . 1 1 104 104 THR N N 15 112.537 0.100 . 1 . . . . 104 THR N . 6604 1 1325 . 1 1 105 105 SER H H 1 8.112 0.020 . 1 . . . . 105 SER HN . 6604 1 1326 . 1 1 105 105 SER HA H 1 4.476 0.020 . 1 . . . . 105 SER HA . 6604 1 1327 . 1 1 105 105 SER HB2 H 1 4.255 0.020 . 2 . . . . 105 SER HB1 . 6604 1 1328 . 1 1 105 105 SER HB3 H 1 3.877 0.020 . 2 . . . . 105 SER HB2 . 6604 1 1329 . 1 1 105 105 SER C C 13 174.184 0.400 . 1 . . . . 105 SER CO . 6604 1 1330 . 1 1 105 105 SER CA C 13 58.901 0.400 . 1 . . . . 105 SER CA . 6604 1 1331 . 1 1 105 105 SER CB C 13 62.931 0.400 . 1 . . . . 105 SER CB . 6604 1 1332 . 1 1 105 105 SER N N 15 116.856 0.100 . 1 . . . . 105 SER N . 6604 1 1333 . 1 1 106 106 LYS H H 1 8.045 0.020 . 1 . . . . 106 LYS HN . 6604 1 1334 . 1 1 106 106 LYS HA H 1 4.203 0.020 . 1 . . . . 106 LYS HA . 6604 1 1335 . 1 1 106 106 LYS HB2 H 1 1.791 0.020 . 2 . . . . 106 LYS HB1 . 6604 1 1336 . 1 1 106 106 LYS HB3 H 1 1.703 0.020 . 2 . . . . 106 LYS HB2 . 6604 1 1337 . 1 1 106 106 LYS HG2 H 1 1.429 0.020 . 2 . . . . 106 LYS HG1 . 6604 1 1338 . 1 1 106 106 LYS HG3 H 1 1.379 0.020 . 2 . . . . 106 LYS HG2 . 6604 1 1339 . 1 1 106 106 LYS HD2 H 1 1.501 0.020 . 2 . . . . 106 LYS HD1 . 6604 1 1340 . 1 1 106 106 LYS HD3 H 1 1.430 0.020 . 2 . . . . 106 LYS HD2 . 6604 1 1341 . 1 1 106 106 LYS HE2 H 1 2.990 0.020 . 1 . . . . 106 LYS HE1 . 6604 1 1342 . 1 1 106 106 LYS HE3 H 1 2.830 0.020 . 1 . . . . 106 LYS HE2 . 6604 1 1343 . 1 1 106 106 LYS CA C 13 56.765 0.400 . 1 . . . . 106 LYS CA . 6604 1 1344 . 1 1 106 106 LYS CB C 13 32.612 0.400 . 1 . . . . 106 LYS CB . 6604 1 1345 . 1 1 106 106 LYS CG C 13 23.114 0.400 . 1 . . . . 106 LYS CG . 6604 1 1346 . 1 1 106 106 LYS CD C 13 29.758 0.400 . 1 . . . . 106 LYS CD . 6604 1 1347 . 1 1 106 106 LYS CE C 13 40.684 0.400 . 1 . . . . 106 LYS CE . 6604 1 1348 . 1 1 106 106 LYS N N 15 128.707 0.100 . 1 . . . . 106 LYS N . 6604 1 stop_ save_