data_18006 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18006 _Entry.Title ; TBA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-18 _Entry.Accession_date 2011-10-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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 Konstantinos Tripsianes . . . 18006 2 T. Madl . . . 18006 3 M. Machyna . . . 18006 4 D. Fessas . . . 18006 5 C. Englbrecht . . . 18006 6 U. Neugebauer . . . 18006 7 M. Sattler . . . 18006 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . TripsianesGroup . 18006 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RNA BINDING PROTEIN' . 18006 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18006 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 203 18006 '15N chemical shifts' 68 18006 '1H chemical shifts' 439 18006 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-05-01 2011-10-18 update BMRB 'update entry citation and condition' 18006 1 . . 2011-11-02 2011-10-18 original author 'original release' 18006 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18005 'Structural basis for dimethyl-arginine recognition by the Tudor domains of human SMN and SPF30 proteins' 18006 BMRB 18007 'Structural basis for dimethyl-arginine recognition by the Tudor domains of human SMN and SPF30 proteins' 18006 BMRB 18008 'Structural basis for dimethyl-arginine recognition by the Tudor domains of human SMN and SPF30 proteins' 18006 PDB 4A4F 'BMRB Entry Tracking System' 18006 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18006 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22101937 _Citation.Full_citation . _Citation.Title 'Structural basis for dimethylarginine recognition by the Tudor domains of human SMN and SPF30 proteins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 12 _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 1414 _Citation.Page_last 1420 _Citation.Year 2011 _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 Konstantinos Tripsianes . . . 18006 1 2 T. Madl . . . 18006 1 3 M. Machyna . . . 18006 1 4 D. Fessas . . . 18006 1 5 C. Englbrecht . . . 18006 1 6 U. Fischer . . . 18006 1 7 K. Neugebauer . . . 18006 1 8 M. Sattler . . . 18006 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18006 _Assembly.ID 1 _Assembly.Name 'Molecular system' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 7124.7237 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 protein 1 $A A . yes native no no . . . 18006 1 2 N3,_N4-DIMETHYLARGININE 2 $2MR B . yes native no no . . . 18006 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A _Entity.Sf_category entity _Entity.Sf_framecode A _Entity.Entry_ID 18006 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name A _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ASTQPTHSWKVGDKCMAVWS EDGQCYEAEIEEIDEENGTA AITFAGYGNAEVTPLLNLKP VEEG ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'TUDOR DOMAIN, RESIDUES 65-128' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6921.46 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP SPF30_HUMAN . O75940 . . . . . . . . . . . . . . 18006 1 2 no BMRB 18008 . A . . . . . 100.00 64 100.00 100.00 3.67e-38 . . . . 18006 1 3 no PDB 4A4F . "Solution Structure Of Spf30 Tudor Domain In Complex With Symmetrically Dimethylated Arginine" . . . . . 98.44 64 100.00 100.00 1.54e-37 . . . . 18006 1 4 no PDB 4A4H . "Solution Structure Of Spf30 Tudor Domain In Complex With Asymmetrically Dimethylated Arginine" . . . . . 98.44 64 100.00 100.00 1.54e-37 . . . . 18006 1 5 no DBJ BAC37414 . "unnamed protein product [Mus musculus]" . . . . . 100.00 238 98.44 98.44 2.01e-37 . . . . 18006 1 6 no DBJ BAC41064 . "unnamed protein product [Mus musculus]" . . . . . 100.00 238 98.44 98.44 2.01e-37 . . . . 18006 1 7 no DBJ BAG36724 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 238 100.00 100.00 1.09e-38 . . . . 18006 1 8 no EMBL CAH93075 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 238 98.44 100.00 1.75e-38 . . . . 18006 1 9 no GB AAC64086 . "30kDa splicing factor [Homo sapiens]" . . . . . 100.00 238 100.00 100.00 1.08e-38 . . . . 18006 1 10 no GB AAC84148 . "splicing factor [Homo sapiens]" . . . . . 100.00 238 100.00 100.00 1.08e-38 . . . . 18006 1 11 no GB AAH11234 . "Survival motor neuron domain containing 1 [Homo sapiens]" . . . . . 100.00 238 100.00 100.00 1.08e-38 . . . . 18006 1 12 no GB AAH58779 . "Survival motor neuron domain containing 1 [Mus musculus]" . . . . . 100.00 238 98.44 98.44 2.01e-37 . . . . 18006 1 13 no GB AAH97986 . "Survival motor neuron domain containing 1 [Rattus norvegicus]" . . . . . 100.00 238 98.44 98.44 1.95e-37 . . . . 18006 1 14 no REF NP_001020571 . "survival of motor neuron-related-splicing factor 30 [Rattus norvegicus]" . . . . . 100.00 238 98.44 98.44 1.95e-37 . . . . 18006 1 15 no REF NP_001030311 . "survival of motor neuron-related-splicing factor 30 [Rattus norvegicus]" . . . . . 100.00 238 98.44 98.44 1.95e-37 . . . . 18006 1 16 no REF NP_001030414 . "survival of motor neuron-related-splicing factor 30 [Bos taurus]" . . . . . 100.00 238 98.44 100.00 2.12e-38 . . . . 18006 1 17 no REF NP_001126821 . "survival of motor neuron-related-splicing factor 30 [Pongo abelii]" . . . . . 100.00 238 98.44 100.00 1.75e-38 . . . . 18006 1 18 no REF NP_001159781 . "survival of motor neuron-related-splicing factor 30 [Sus scrofa]" . . . . . 100.00 238 98.44 100.00 1.23e-38 . . . . 18006 1 19 no SP O75940 . "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=30 kDa splicing factor SMNrp; AltName: Full=SM" . . . . . 100.00 238 100.00 100.00 1.08e-38 . . . . 18006 1 20 no SP Q3T045 . "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=Survival motor neuron domain-containing protei" . . . . . 100.00 238 98.44 100.00 2.12e-38 . . . . 18006 1 21 no SP Q4QQU6 . "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=Survival motor neuron domain-containing protei" . . . . . 100.00 238 98.44 98.44 1.95e-37 . . . . 18006 1 22 no SP Q5R591 . "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=Survival motor neuron domain-containing protei" . . . . . 100.00 238 98.44 100.00 1.75e-38 . . . . 18006 1 23 no SP Q8BGT7 . "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=30 kDa splicing factor SMNrp; AltName: Full=SM" . . . . . 100.00 238 98.44 98.44 2.01e-37 . . . . 18006 1 24 no TPG DAA14726 . "TPA: survival of motor neuron-related-splicing factor 30 [Bos taurus]" . . . . . 100.00 238 98.44 100.00 1.84e-38 . . . . 18006 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 65 ALA . 18006 1 2 66 SER . 18006 1 3 67 THR . 18006 1 4 68 GLN . 18006 1 5 69 PRO . 18006 1 6 70 THR . 18006 1 7 71 HIS . 18006 1 8 72 SER . 18006 1 9 73 TRP . 18006 1 10 74 LYS . 18006 1 11 75 VAL . 18006 1 12 76 GLY . 18006 1 13 77 ASP . 18006 1 14 78 LYS . 18006 1 15 79 CYS . 18006 1 16 80 MET . 18006 1 17 81 ALA . 18006 1 18 82 VAL . 18006 1 19 83 TRP . 18006 1 20 84 SER . 18006 1 21 85 GLU . 18006 1 22 86 ASP . 18006 1 23 87 GLY . 18006 1 24 88 GLN . 18006 1 25 89 CYS . 18006 1 26 90 TYR . 18006 1 27 91 GLU . 18006 1 28 92 ALA . 18006 1 29 93 GLU . 18006 1 30 94 ILE . 18006 1 31 95 GLU . 18006 1 32 96 GLU . 18006 1 33 97 ILE . 18006 1 34 98 ASP . 18006 1 35 99 GLU . 18006 1 36 100 GLU . 18006 1 37 101 ASN . 18006 1 38 102 GLY . 18006 1 39 103 THR . 18006 1 40 104 ALA . 18006 1 41 105 ALA . 18006 1 42 106 ILE . 18006 1 43 107 THR . 18006 1 44 108 PHE . 18006 1 45 109 ALA . 18006 1 46 110 GLY . 18006 1 47 111 TYR . 18006 1 48 112 GLY . 18006 1 49 113 ASN . 18006 1 50 114 ALA . 18006 1 51 115 GLU . 18006 1 52 116 VAL . 18006 1 53 117 THR . 18006 1 54 118 PRO . 18006 1 55 119 LEU . 18006 1 56 120 LEU . 18006 1 57 121 ASN . 18006 1 58 122 LEU . 18006 1 59 123 LYS . 18006 1 60 124 PRO . 18006 1 61 125 VAL . 18006 1 62 126 GLU . 18006 1 63 127 GLU . 18006 1 64 128 GLY . 18006 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 18006 1 . SER 2 2 18006 1 . THR 3 3 18006 1 . GLN 4 4 18006 1 . PRO 5 5 18006 1 . THR 6 6 18006 1 . HIS 7 7 18006 1 . SER 8 8 18006 1 . TRP 9 9 18006 1 . LYS 10 10 18006 1 . VAL 11 11 18006 1 . GLY 12 12 18006 1 . ASP 13 13 18006 1 . LYS 14 14 18006 1 . CYS 15 15 18006 1 . MET 16 16 18006 1 . ALA 17 17 18006 1 . VAL 18 18 18006 1 . TRP 19 19 18006 1 . SER 20 20 18006 1 . GLU 21 21 18006 1 . ASP 22 22 18006 1 . GLY 23 23 18006 1 . GLN 24 24 18006 1 . CYS 25 25 18006 1 . TYR 26 26 18006 1 . GLU 27 27 18006 1 . ALA 28 28 18006 1 . GLU 29 29 18006 1 . ILE 30 30 18006 1 . GLU 31 31 18006 1 . GLU 32 32 18006 1 . ILE 33 33 18006 1 . ASP 34 34 18006 1 . GLU 35 35 18006 1 . GLU 36 36 18006 1 . ASN 37 37 18006 1 . GLY 38 38 18006 1 . THR 39 39 18006 1 . ALA 40 40 18006 1 . ALA 41 41 18006 1 . ILE 42 42 18006 1 . THR 43 43 18006 1 . PHE 44 44 18006 1 . ALA 45 45 18006 1 . GLY 46 46 18006 1 . TYR 47 47 18006 1 . GLY 48 48 18006 1 . ASN 49 49 18006 1 . ALA 50 50 18006 1 . GLU 51 51 18006 1 . VAL 52 52 18006 1 . THR 53 53 18006 1 . PRO 54 54 18006 1 . LEU 55 55 18006 1 . LEU 56 56 18006 1 . ASN 57 57 18006 1 . LEU 58 58 18006 1 . LYS 59 59 18006 1 . PRO 60 60 18006 1 . VAL 61 61 18006 1 . GLU 62 62 18006 1 . GLU 63 63 18006 1 . GLY 64 64 18006 1 stop_ save_ save_2MR _Entity.Sf_category entity _Entity.Sf_framecode 2MR _Entity.Entry_ID 18006 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 2MR _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 2MR _Entity.Nonpolymer_comp_label $chem_comp_2MR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . 2MR . 18006 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 18006 _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 $A . 9606 organism . 'HOMO SAPIENS' HUMAN . . Eukaryota Metazoa HOMO SAPIENS . . . . . . . . . . . . . . . . . . . . . 18006 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 18006 _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 $A . 'recombinant technology' 'ESCHERICHIA COLI' 'ESCHERICHIA COLI' . 562 ESCHERICHIA COLI . . . . . . . . . . . . . . . . na . . . . . . 18006 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2MR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2MR _Chem_comp.Entry_ID 18006 _Chem_comp.ID 2MR _Chem_comp.Provenance . _Chem_comp.Name 'N3, N4-DIMETHYLARGININE' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 2MR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-11-03 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code 2MR _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 ARG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H18 N4 O2' _Chem_comp.Formula_weight 202.254 _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 1G42 _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 Thu Oct 20 11:39:42 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 CNC(NCCC[C@H](N)C(O)=O)=NC SMILES_CANONICAL CACTVS 3.341 18006 2MR CNC(NCCC[CH](N)C(O)=O)=NC SMILES CACTVS 3.341 18006 2MR CNC(=NC)NCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 18006 2MR CN/C(=N/C)/NCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18006 2MR HVPFXCBJHIIJGS-LURJTMIESA-N InChIKey InChI 1.03 18006 2MR InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 InChI InChI 1.03 18006 2MR O=C(O)C(N)CCCN\C(=N/C)NC SMILES ACDLabs 10.04 18006 2MR 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-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18006 2MR N~5~-(N,N'-dimethylcarbamimidoyl)-L-ornithine 'SYSTEMATIC NAME' ACDLabs 10.04 18006 2MR 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 . . . . 30.562 . 13.507 . 11.581 . 1.598 0.792 -2.992 1 . 18006 2MR CA . CA . . C . . S 0 . . . . no no . . . . 31.865 . 13.171 . 11.001 . 0.547 -0.233 -2.958 2 . 18006 2MR CB . CB . . C . . N 0 . . . . no no . . . . 32.687 . 14.434 . 10.717 . -0.322 -0.030 -1.716 3 . 18006 2MR CG . CG . . C . . N 0 . . . . no no . . . . 32.112 . 15.283 . 9.600 . 0.545 -0.146 -0.461 4 . 18006 2MR CD . CD . . C . . N 0 . . . . no no . . . . 33.084 . 16.340 . 9.098 . -0.324 0.056 0.780 5 . 18006 2MR NE . NE . . N . . N 0 . . . . no no . . . . 32.449 . 17.143 . 8.054 . 0.506 -0.055 1.982 6 . 18006 2MR CZ . CZ . . C . . N 0 . . . . no no . . . . 31.854 . 18.334 . 8.202 . -0.076 -0.010 3.227 7 . 18006 2MR NH1 . NH1 . . N . . N 0 . . . . no no . . . . 31.297 . 18.899 . 7.136 . 0.647 -0.210 4.292 8 . 18006 2MR CQ1 . CQ1 . . C . . N 0 . . . . no no . . . . 31.328 . 18.242 . 5.837 . 2.099 -0.369 4.172 9 . 18006 2MR NH2 . NH2 . . N . . N 0 . . . . no no . . . . 31.833 . 19.019 . 9.348 . -1.421 0.245 3.348 10 . 18006 2MR CQ2 . CQ2 . . C . . N 0 . . . . no no . . . . 32.460 . 18.572 . 10.591 . -2.041 0.293 4.674 11 . 18006 2MR C . C . . C . . N 0 . . . . no no . . . . 32.652 . 12.234 . 11.922 . -0.307 -0.118 -4.194 12 . 18006 2MR O . O . . O . . N 0 . . . . no no . . . . 33.401 . 11.372 . 11.452 . -0.460 0.955 -4.725 13 . 18006 2MR OXT . OXT . . O . . N 0 . . . . no yes . . . . 32.481 . 12.395 . 13.231 . -0.897 -1.210 -4.705 14 . 18006 2MR H . H . . H . . N 0 . . . . no no . . . . 30.015 . 12.666 . 11.769 . 1.131 1.685 -3.024 15 . 18006 2MR H2 . H2 . . H . . N 0 . . . . no yes . . . . 30.048 . 14.164 . 10.994 . 2.077 0.746 -2.105 16 . 18006 2MR HA . HA . . H . . N 0 . . . . no no . . . . 31.674 . 12.646 . 10.035 . 1.005 -1.221 -2.923 17 . 18006 2MR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 32.820 . 15.037 . 11.645 . -1.102 -0.791 -1.690 18 . 18006 2MR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 33.752 . 14.176 . 10.511 . -0.780 0.958 -1.750 19 . 18006 2MR HG2 . HG2 . . H . . N 0 . . . . no no . . . . 31.749 . 14.644 . 8.760 . 1.325 0.614 -0.487 20 . 18006 2MR HG3 . HG3 . . H . . N 0 . . . . no no . . . . 31.145 . 15.745 . 9.908 . 1.003 -1.135 -0.426 21 . 18006 2MR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 33.482 . 16.970 . 9.927 . -1.104 -0.704 0.806 22 . 18006 2MR HD3 . HD3 . . H . . N 0 . . . . no no . . . . 34.047 . 15.894 . 8.756 . -0.782 1.044 0.746 23 . 18006 2MR HE . HE . . H . . N 0 . . . . no no . . . . 31.758 . 16.535 . 7.612 . 1.466 -0.160 1.899 24 . 18006 2MR HQ11 . HQ11 . . H . . N 0 . . . . no no . . . . 30.860 . 18.716 . 4.942 . 2.540 -0.439 5.167 25 . 18006 2MR HQ12 . HQ12 . . H . . N 0 . . . . no no . . . . 32.390 . 18.011 . 5.591 . 2.320 -1.278 3.612 26 . 18006 2MR HQ13 . HQ13 . . H . . N 0 . . . . no no . . . . 30.894 . 17.221 . 5.954 . 2.517 0.490 3.649 27 . 18006 2MR HH2 . HH2 . . H . . N 0 . . . . no no . . . . 30.854 . 19.209 . 9.561 . -1.959 0.394 2.555 28 . 18006 2MR HQ21 . HQ21 . . H . . N 0 . . . . no no . . . . 32.442 . 19.144 . 11.547 . -3.105 0.506 4.570 29 . 18006 2MR HQ22 . HQ22 . . H . . N 0 . . . . no no . . . . 32.054 . 17.557 . 10.812 . -1.910 -0.667 5.171 30 . 18006 2MR HQ23 . HQ23 . . H . . N 0 . . . . no no . . . . 33.530 . 18.363 . 10.357 . -1.570 1.076 5.268 31 . 18006 2MR HXT . HXT . . H . . N 0 . . . . no yes . . . . 32.969 . 11.813 . 13.802 . -1.446 -1.136 -5.498 32 . 18006 2MR 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 . 18006 2MR 2 . SING N H no N 2 . 18006 2MR 3 . SING N H2 no N 3 . 18006 2MR 4 . SING CA CB no N 4 . 18006 2MR 5 . SING CA C no N 5 . 18006 2MR 6 . SING CA HA no N 6 . 18006 2MR 7 . SING CB CG no N 7 . 18006 2MR 8 . SING CB HB2 no N 8 . 18006 2MR 9 . SING CB HB3 no N 9 . 18006 2MR 10 . SING CG CD no N 10 . 18006 2MR 11 . SING CG HG2 no N 11 . 18006 2MR 12 . SING CG HG3 no N 12 . 18006 2MR 13 . SING CD NE no N 13 . 18006 2MR 14 . SING CD HD2 no N 14 . 18006 2MR 15 . SING CD HD3 no N 15 . 18006 2MR 16 . SING NE CZ no N 16 . 18006 2MR 17 . SING NE HE no N 17 . 18006 2MR 18 . DOUB CZ NH1 no N 18 . 18006 2MR 19 . SING CZ NH2 no N 19 . 18006 2MR 20 . SING NH1 CQ1 no N 20 . 18006 2MR 21 . SING CQ1 HQ11 no N 21 . 18006 2MR 22 . SING CQ1 HQ12 no N 22 . 18006 2MR 23 . SING CQ1 HQ13 no N 23 . 18006 2MR 24 . SING NH2 CQ2 no N 24 . 18006 2MR 25 . SING NH2 HH2 no N 25 . 18006 2MR 26 . SING CQ2 HQ21 no N 26 . 18006 2MR 27 . SING CQ2 HQ22 no N 27 . 18006 2MR 28 . SING CQ2 HQ23 no N 28 . 18006 2MR 29 . DOUB C O no N 29 . 18006 2MR 30 . SING C OXT no N 30 . 18006 2MR 31 . SING OXT HXT no N 31 . 18006 2MR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_new_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_new_1 _Sample.Entry_ID 18006 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '4mM SPF30 18mM 2mr' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% WATER/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SPF30 '[U-13C; U-15N]' . . 1 $A . . 4 . . mM . . . . 18006 1 2 2MR 'natural abundance' . . 2 $2MR . . 18 . . mM . . . . 18006 1 3 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18006 1 4 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18006 1 5 Phosphate 'natural abundance' . . . . . . 20 . . mM . . . . 18006 1 6 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 18006 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_new_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_new_1 _Sample_condition_list.Entry_ID 18006 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [0.0], temp [0.0], pressure [1.0], ionStrength [50.0]' 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' 50.000 . mM 18006 1 pH 6.5 . pH 18006 1 pressure 1.000 . atm 18006 1 temperature 298 . K 18006 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 18006 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID AutoDep . . 18006 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18006 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18006 _Software.ID 2 _Software.Name CNS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18006 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18006 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18006 _Software.ID 3 _Software.Name CYANA _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18006 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18006 3 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 18006 _Software.ID 4 _Software.Name ANALYSIS _Software.Version 2.1 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 18006 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18006 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18006 _Software.ID 5 _Software.Name TALOS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18006 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18006 5 stop_ save_ save_SIMULATED_ANNEALING _Method.Sf_category method _Method.Sf_framecode SIMULATED_ANNEALING _Method.Entry_ID 18006 _Method.ID 1 _Method.Derivation_type . _Method.Details 'SIMULATED ANNEALING' _Method.Computer_ID . _Method.Computer_label . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18006 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18006 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 BRUKER AVANCE . 750 . . . 18006 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18006 _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 '15N-EDITED 3D NOESY F1 15N/13C FILTERED' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18006 1 2 '15N-EDITED 3D NOESY' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18006 1 3 '13C-EDITED 3D NOESY (ALIPHATICSS) F1 15N/13C FILTERED' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18006 1 4 '13C-EDITED 3D NOESY (ALIPHATICS)' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18006 1 5 '13C-EDITED 3D NOESY (AROMATICS) F1 15N/13C FILTERED' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18006 1 6 '13C-EDITED 3D NOESY (AROMATICS)' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18006 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18006 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18006 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18006 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18006 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18006 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_new_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Origin xeasy file /home/kostas/structures/PDBeSPFsDMA/SPF30sDMA.prot' _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 '15N-EDITED 3D NOESY F1 15N/13C FILTERED' . . . 18006 1 2 '15N-EDITED 3D NOESY' . . . 18006 1 3 '13C-EDITED 3D NOESY (ALIPHATICSS) F1 15N/13C FILTERED' . . . 18006 1 4 '13C-EDITED 3D NOESY (ALIPHATICS)' . . . 18006 1 5 '13C-EDITED 3D NOESY (AROMATICS) F1 15N/13C FILTERED' . . . 18006 1 6 '13C-EDITED 3D NOESY (AROMATICS)' . . . 18006 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 ALA CA C 13 52.589 0.032 . 1 . 1 . . 65 ALA CA . 18006 1 2 . 1 1 1 1 ALA HA H 1 4.314 0.020 . 1 . 2 . . 65 ALA HA . 18006 1 3 . 1 1 1 1 ALA HB1 H 1 1.381 0.020 . 1 . 3 . . 65 ALA HB1 . 18006 1 4 . 1 1 1 1 ALA HB2 H 1 1.381 0.020 . 1 . 3 . . 65 ALA HB2 . 18006 1 5 . 1 1 1 1 ALA HB3 H 1 1.381 0.020 . 1 . 3 . . 65 ALA HB3 . 18006 1 6 . 1 1 1 1 ALA CB C 13 19.228 0.200 . 1 . 4 . . 65 ALA CB . 18006 1 7 . 1 1 2 2 SER N N 15 115.210 0.017 . 1 . 5 . . 66 SER N . 18006 1 8 . 1 1 2 2 SER H H 1 8.333 0.001 . 1 . 6 . . 66 SER H . 18006 1 9 . 1 1 2 2 SER CA C 13 58.229 0.008 . 1 . 7 . . 66 SER CA . 18006 1 10 . 1 1 2 2 SER HA H 1 4.473 0.005 . 1 . 8 . . 66 SER HA . 18006 1 11 . 1 1 2 2 SER CB C 13 63.806 0.007 . 1 . 9 . . 66 SER CB . 18006 1 12 . 1 1 2 2 SER HB2 H 1 3.869 0.020 . 2 . 10 . . 66 SER HB2 . 18006 1 13 . 1 1 2 2 SER HB3 H 1 3.897 0.020 . 2 . 11 . . 66 SER HB3 . 18006 1 14 . 1 1 3 3 THR N N 15 115.621 0.072 . 1 . 12 . . 67 THR N . 18006 1 15 . 1 1 3 3 THR H H 1 8.151 0.010 . 1 . 13 . . 67 THR H . 18006 1 16 . 1 1 3 3 THR CA C 13 61.767 0.200 . 1 . 14 . . 67 THR CA . 18006 1 17 . 1 1 3 3 THR HA H 1 4.335 0.030 . 1 . 15 . . 67 THR HA . 18006 1 18 . 1 1 3 3 THR CB C 13 69.761 0.013 . 1 . 16 . . 67 THR CB . 18006 1 19 . 1 1 3 3 THR HB H 1 4.220 0.020 . 1 . 17 . . 67 THR HB . 18006 1 20 . 1 1 3 3 THR HG21 H 1 1.176 0.003 . 1 . 18 . . 67 THR HG21 . 18006 1 21 . 1 1 3 3 THR HG22 H 1 1.176 0.003 . 1 . 18 . . 67 THR HG22 . 18006 1 22 . 1 1 3 3 THR HG23 H 1 1.176 0.003 . 1 . 18 . . 67 THR HG23 . 18006 1 23 . 1 1 3 3 THR CG2 C 13 21.687 0.089 . 1 . 19 . . 67 THR CG2 . 18006 1 24 . 1 1 4 4 GLN N N 15 123.613 0.032 . 1 . 20 . . 68 GLN N . 18006 1 25 . 1 1 4 4 GLN H H 1 8.300 0.014 . 1 . 21 . . 68 GLN H . 18006 1 26 . 1 1 4 4 GLN CA C 13 53.636 0.243 . 1 . 22 . . 68 GLN CA . 18006 1 27 . 1 1 4 4 GLN HA H 1 4.625 0.002 . 1 . 23 . . 68 GLN HA . 18006 1 28 . 1 1 4 4 GLN CB C 13 29.038 0.121 . 1 . 24 . . 68 GLN CB . 18006 1 29 . 1 1 4 4 GLN HB2 H 1 1.906 0.034 . 2 . 25 . . 68 GLN HB2 . 18006 1 30 . 1 1 4 4 GLN HB3 H 1 2.074 0.006 . 2 . 26 . . 68 GLN HB3 . 18006 1 31 . 1 1 4 4 GLN CG C 13 33.428 0.052 . 1 . 27 . . 68 GLN CG . 18006 1 32 . 1 1 4 4 GLN HG3 H 1 2.359 0.003 . 1 . 28 . . 68 GLN HG3 . 18006 1 33 . 1 1 4 4 GLN NE2 N 15 112.616 0.029 . 1 . 29 . . 68 GLN NE2 . 18006 1 34 . 1 1 4 4 GLN HE21 H 1 7.497 0.020 . 1 . 30 . . 68 GLN HE21 . 18006 1 35 . 1 1 4 4 GLN HG2 H 1 2.359 0.003 . 1 . 601 . . 68 GLN HG2 . 18006 1 36 . 1 1 4 4 GLN HE22 H 1 6.851 0.003 . 1 . 31 . . 68 GLN HE22 . 18006 1 37 . 1 1 5 5 PRO CD C 13 50.675 0.121 . 1 . 32 . . 69 PRO CD . 18006 1 38 . 1 1 5 5 PRO CA C 13 63.033 0.150 . 1 . 33 . . 69 PRO CA . 18006 1 39 . 1 1 5 5 PRO HA H 1 4.474 0.012 . 1 . 34 . . 69 PRO HA . 18006 1 40 . 1 1 5 5 PRO CB C 13 32.165 0.131 . 1 . 35 . . 69 PRO CB . 18006 1 41 . 1 1 5 5 PRO HB2 H 1 1.862 0.003 . 2 . 36 . . 69 PRO HB2 . 18006 1 42 . 1 1 5 5 PRO HB3 H 1 2.258 0.009 . 2 . 37 . . 69 PRO HB3 . 18006 1 43 . 1 1 5 5 PRO CG C 13 27.399 0.200 . 1 . 38 . . 69 PRO CG . 18006 1 44 . 1 1 5 5 PRO HG3 H 1 1.986 0.018 . 1 . 39 . . 69 PRO HG3 . 18006 1 45 . 1 1 5 5 PRO HD2 H 1 3.650 0.005 . 2 . 40 . . 69 PRO HD2 . 18006 1 46 . 1 1 5 5 PRO HD3 H 1 3.791 0.004 . 2 . 41 . . 69 PRO HD3 . 18006 1 47 . 1 1 5 5 PRO HG2 H 1 1.986 0.018 . 1 . 602 . . 69 PRO HG2 . 18006 1 48 . 1 1 6 6 THR N N 15 114.522 0.069 . 1 . 42 . . 70 THR N . 18006 1 49 . 1 1 6 6 THR H H 1 8.309 0.012 . 1 . 43 . . 70 THR H . 18006 1 50 . 1 1 6 6 THR CA C 13 61.937 0.019 . 1 . 44 . . 70 THR CA . 18006 1 51 . 1 1 6 6 THR HA H 1 4.222 0.020 . 1 . 45 . . 70 THR HA . 18006 1 52 . 1 1 6 6 THR CB C 13 69.915 0.162 . 1 . 46 . . 70 THR CB . 18006 1 53 . 1 1 6 6 THR HB H 1 4.140 0.020 . 1 . 47 . . 70 THR HB . 18006 1 54 . 1 1 6 6 THR HG21 H 1 1.164 0.004 . 1 . 48 . . 70 THR HG21 . 18006 1 55 . 1 1 6 6 THR HG22 H 1 1.164 0.004 . 1 . 48 . . 70 THR HG22 . 18006 1 56 . 1 1 6 6 THR HG23 H 1 1.164 0.004 . 1 . 48 . . 70 THR HG23 . 18006 1 57 . 1 1 6 6 THR CG2 C 13 21.684 0.246 . 1 . 49 . . 70 THR CG2 . 18006 1 58 . 1 1 7 7 HIS N N 15 121.322 0.082 . 1 . 50 . . 71 HIS N . 18006 1 59 . 1 1 7 7 HIS H H 1 8.153 0.004 . 1 . 51 . . 71 HIS H . 18006 1 60 . 1 1 7 7 HIS CA C 13 55.530 0.055 . 1 . 52 . . 71 HIS CA . 18006 1 61 . 1 1 7 7 HIS HA H 1 4.401 0.001 . 1 . 53 . . 71 HIS HA . 18006 1 62 . 1 1 7 7 HIS CB C 13 30.680 0.091 . 1 . 54 . . 71 HIS CB . 18006 1 63 . 1 1 7 7 HIS HB2 H 1 2.648 0.003 . 2 . 55 . . 71 HIS HB2 . 18006 1 64 . 1 1 7 7 HIS HB3 H 1 2.872 0.001 . 2 . 56 . . 71 HIS HB3 . 18006 1 65 . 1 1 7 7 HIS CD2 C 13 119.452 0.002 . 1 . 57 . . 71 HIS CD2 . 18006 1 66 . 1 1 7 7 HIS CE1 C 13 137.084 0.046 . 1 . 58 . . 71 HIS CE1 . 18006 1 67 . 1 1 7 7 HIS HD2 H 1 6.144 0.020 . 1 . 59 . . 71 HIS HD2 . 18006 1 68 . 1 1 7 7 HIS HE1 H 1 7.885 0.011 . 1 . 60 . . 71 HIS HE1 . 18006 1 69 . 1 1 8 8 SER N N 15 119.360 0.052 . 1 . 61 . . 72 SER N . 18006 1 70 . 1 1 8 8 SER H H 1 8.072 0.009 . 1 . 62 . . 72 SER H . 18006 1 71 . 1 1 8 8 SER CA C 13 57.127 0.047 . 1 . 63 . . 72 SER CA . 18006 1 72 . 1 1 8 8 SER HA H 1 4.399 0.007 . 1 . 64 . . 72 SER HA . 18006 1 73 . 1 1 8 8 SER CB C 13 63.334 0.041 . 1 . 65 . . 72 SER CB . 18006 1 74 . 1 1 8 8 SER HB2 H 1 3.564 0.020 . 2 . 66 . . 72 SER HB2 . 18006 1 75 . 1 1 8 8 SER HB3 H 1 3.658 0.020 . 2 . 67 . . 72 SER HB3 . 18006 1 76 . 1 1 9 9 TRP N N 15 125.328 0.125 . 1 . 68 . . 73 TRP N . 18006 1 77 . 1 1 9 9 TRP H H 1 8.453 0.005 . 1 . 69 . . 73 TRP H . 18006 1 78 . 1 1 9 9 TRP CA C 13 56.905 0.200 . 1 . 70 . . 73 TRP CA . 18006 1 79 . 1 1 9 9 TRP HA H 1 4.762 0.020 . 1 . 71 . . 73 TRP HA . 18006 1 80 . 1 1 9 9 TRP CB C 13 32.180 0.155 . 1 . 72 . . 73 TRP CB . 18006 1 81 . 1 1 9 9 TRP HB2 H 1 2.893 0.001 . 2 . 73 . . 73 TRP HB2 . 18006 1 82 . 1 1 9 9 TRP HB3 H 1 3.046 0.020 . 2 . 74 . . 73 TRP HB3 . 18006 1 83 . 1 1 9 9 TRP CD1 C 13 127.492 0.047 . 1 . 75 . . 73 TRP CD1 . 18006 1 84 . 1 1 9 9 TRP CE3 C 13 122.353 0.002 . 1 . 76 . . 73 TRP CE3 . 18006 1 85 . 1 1 9 9 TRP NE1 N 15 128.762 0.193 . 1 . 77 . . 73 TRP NE1 . 18006 1 86 . 1 1 9 9 TRP HD1 H 1 7.175 0.003 . 1 . 78 . . 73 TRP HD1 . 18006 1 87 . 1 1 9 9 TRP HE3 H 1 8.067 0.005 . 1 . 79 . . 73 TRP HE3 . 18006 1 88 . 1 1 9 9 TRP CZ3 C 13 121.213 0.026 . 1 . 80 . . 73 TRP CZ3 . 18006 1 89 . 1 1 9 9 TRP CZ2 C 13 113.716 0.090 . 1 . 81 . . 73 TRP CZ2 . 18006 1 90 . 1 1 9 9 TRP HE1 H 1 10.271 0.016 . 1 . 82 . . 73 TRP HE1 . 18006 1 91 . 1 1 9 9 TRP HZ3 H 1 7.215 0.005 . 1 . 83 . . 73 TRP HZ3 . 18006 1 92 . 1 1 9 9 TRP CH2 C 13 123.545 0.125 . 1 . 84 . . 73 TRP CH2 . 18006 1 93 . 1 1 9 9 TRP HZ2 H 1 6.834 0.002 . 1 . 85 . . 73 TRP HZ2 . 18006 1 94 . 1 1 9 9 TRP HH2 H 1 6.665 0.005 . 1 . 86 . . 73 TRP HH2 . 18006 1 95 . 1 1 10 10 LYS N N 15 120.976 0.076 . 1 . 87 . . 74 LYS N . 18006 1 96 . 1 1 10 10 LYS H H 1 9.004 0.006 . 1 . 88 . . 74 LYS H . 18006 1 97 . 1 1 10 10 LYS CA C 13 54.343 0.014 . 1 . 89 . . 74 LYS CA . 18006 1 98 . 1 1 10 10 LYS HA H 1 4.617 0.004 . 1 . 90 . . 74 LYS HA . 18006 1 99 . 1 1 10 10 LYS CB C 13 35.885 0.016 . 1 . 91 . . 74 LYS CB . 18006 1 100 . 1 1 10 10 LYS HB2 H 1 1.730 0.020 . 2 . 92 . . 74 LYS HB2 . 18006 1 101 . 1 1 10 10 LYS HB3 H 1 1.776 0.020 . 2 . 93 . . 74 LYS HB3 . 18006 1 102 . 1 1 10 10 LYS CG C 13 23.703 0.092 . 1 . 94 . . 74 LYS CG . 18006 1 103 . 1 1 10 10 LYS HG2 H 1 1.318 0.020 . 2 . 95 . . 74 LYS HG2 . 18006 1 104 . 1 1 10 10 LYS HG3 H 1 1.530 0.003 . 2 . 96 . . 74 LYS HG3 . 18006 1 105 . 1 1 10 10 LYS CD C 13 28.988 0.012 . 1 . 97 . . 74 LYS CD . 18006 1 106 . 1 1 10 10 LYS HD3 H 1 1.682 0.020 . 1 . 98 . . 74 LYS HD3 . 18006 1 107 . 1 1 10 10 LYS CE C 13 42.049 0.065 . 1 . 99 . . 74 LYS CE . 18006 1 108 . 1 1 10 10 LYS HE3 H 1 3.012 0.009 . 1 . 100 . . 74 LYS HE3 . 18006 1 109 . 1 1 10 10 LYS HD2 H 1 1.682 0.020 . 1 . 603 . . 74 LYS HD2 . 18006 1 110 . 1 1 10 10 LYS HE2 H 1 3.012 0.009 . 1 . 604 . . 74 LYS HE2 . 18006 1 111 . 1 1 11 11 VAL N N 15 120.708 0.012 . 1 . 101 . . 75 VAL N . 18006 1 112 . 1 1 11 11 VAL H H 1 8.424 0.020 . 1 . 102 . . 75 VAL H . 18006 1 113 . 1 1 11 11 VAL CA C 13 65.871 0.005 . 1 . 103 . . 75 VAL CA . 18006 1 114 . 1 1 11 11 VAL HA H 1 3.221 0.005 . 1 . 104 . . 75 VAL HA . 18006 1 115 . 1 1 11 11 VAL CB C 13 31.517 0.181 . 1 . 105 . . 75 VAL CB . 18006 1 116 . 1 1 11 11 VAL HB H 1 1.879 0.026 . 1 . 106 . . 75 VAL HB . 18006 1 117 . 1 1 11 11 VAL HG11 H 1 0.909 0.004 . 2 . 107 . . 75 VAL HG11 . 18006 1 118 . 1 1 11 11 VAL HG12 H 1 0.909 0.004 . 2 . 107 . . 75 VAL HG12 . 18006 1 119 . 1 1 11 11 VAL HG13 H 1 0.909 0.004 . 2 . 107 . . 75 VAL HG13 . 18006 1 120 . 1 1 11 11 VAL HG21 H 1 0.968 0.020 . 2 . 108 . . 75 VAL HG21 . 18006 1 121 . 1 1 11 11 VAL HG22 H 1 0.968 0.020 . 2 . 108 . . 75 VAL HG22 . 18006 1 122 . 1 1 11 11 VAL HG23 H 1 0.968 0.020 . 2 . 108 . . 75 VAL HG23 . 18006 1 123 . 1 1 11 11 VAL CG1 C 13 21.460 0.040 . 2 . 109 . . 75 VAL CG1 . 18006 1 124 . 1 1 11 11 VAL CG2 C 13 23.038 0.047 . 2 . 110 . . 75 VAL CG2 . 18006 1 125 . 1 1 12 12 GLY N N 15 117.032 0.028 . 1 . 111 . . 76 GLY N . 18006 1 126 . 1 1 12 12 GLY H H 1 8.946 0.005 . 1 . 112 . . 76 GLY H . 18006 1 127 . 1 1 12 12 GLY CA C 13 44.512 0.072 . 1 . 113 . . 76 GLY CA . 18006 1 128 . 1 1 12 12 GLY HA2 H 1 3.716 0.020 . 2 . 114 . . 76 GLY HA2 . 18006 1 129 . 1 1 12 12 GLY HA3 H 1 4.448 0.020 . 2 . 115 . . 76 GLY HA3 . 18006 1 130 . 1 1 13 13 ASP N N 15 121.248 0.013 . 1 . 116 . . 77 ASP N . 18006 1 131 . 1 1 13 13 ASP H H 1 8.073 0.009 . 1 . 117 . . 77 ASP H . 18006 1 132 . 1 1 13 13 ASP CA C 13 55.578 0.167 . 1 . 118 . . 77 ASP CA . 18006 1 133 . 1 1 13 13 ASP HA H 1 4.677 0.015 . 1 . 119 . . 77 ASP HA . 18006 1 134 . 1 1 13 13 ASP CB C 13 41.705 0.159 . 1 . 120 . . 77 ASP CB . 18006 1 135 . 1 1 13 13 ASP HB2 H 1 3.004 0.020 . 2 . 121 . . 77 ASP HB2 . 18006 1 136 . 1 1 13 13 ASP HB3 H 1 3.242 0.012 . 2 . 122 . . 77 ASP HB3 . 18006 1 137 . 1 1 14 14 LYS N N 15 119.008 0.053 . 1 . 123 . . 78 LYS N . 18006 1 138 . 1 1 14 14 LYS H H 1 8.450 0.008 . 1 . 124 . . 78 LYS H . 18006 1 139 . 1 1 14 14 LYS CA C 13 54.580 0.008 . 1 . 125 . . 78 LYS CA . 18006 1 140 . 1 1 14 14 LYS HA H 1 5.237 0.012 . 1 . 126 . . 78 LYS HA . 18006 1 141 . 1 1 14 14 LYS CB C 13 33.758 0.005 . 1 . 127 . . 78 LYS CB . 18006 1 142 . 1 1 14 14 LYS HB3 H 1 1.873 0.008 . 1 . 128 . . 78 LYS HB3 . 18006 1 143 . 1 1 14 14 LYS CG C 13 25.285 0.043 . 1 . 129 . . 78 LYS CG . 18006 1 144 . 1 1 14 14 LYS HG2 H 1 1.594 0.001 . 2 . 130 . . 78 LYS HG2 . 18006 1 145 . 1 1 14 14 LYS HG3 H 1 1.667 0.020 . 2 . 131 . . 78 LYS HG3 . 18006 1 146 . 1 1 14 14 LYS CD C 13 28.896 0.069 . 1 . 132 . . 78 LYS CD . 18006 1 147 . 1 1 14 14 LYS HD3 H 1 1.715 0.003 . 1 . 133 . . 78 LYS HD3 . 18006 1 148 . 1 1 14 14 LYS HB2 H 1 1.873 0.008 . 1 . 605 . . 78 LYS HB2 . 18006 1 149 . 1 1 14 14 LYS HD2 H 1 1.715 0.003 . 1 . 606 . . 78 LYS HD2 . 18006 1 150 . 1 1 15 15 CYS N N 15 115.546 0.047 . 1 . 134 . . 79 CYS N . 18006 1 151 . 1 1 15 15 CYS H H 1 8.877 0.005 . 1 . 135 . . 79 CYS H . 18006 1 152 . 1 1 15 15 CYS CA C 13 55.577 0.043 . 1 . 136 . . 79 CYS CA . 18006 1 153 . 1 1 15 15 CYS HA H 1 5.082 0.004 . 1 . 137 . . 79 CYS HA . 18006 1 154 . 1 1 15 15 CYS CB C 13 32.172 0.049 . 1 . 138 . . 79 CYS CB . 18006 1 155 . 1 1 15 15 CYS HB2 H 1 2.359 0.001 . 2 . 139 . . 79 CYS HB2 . 18006 1 156 . 1 1 15 15 CYS HB3 H 1 2.702 0.006 . 2 . 140 . . 79 CYS HB3 . 18006 1 157 . 1 1 15 15 CYS HG H 1 0.710 0.002 . 1 . 141 . . 79 CYS HG . 18006 1 158 . 1 1 16 16 MET N N 15 116.620 0.024 . 1 . 142 . . 80 MET N . 18006 1 159 . 1 1 16 16 MET H H 1 9.166 0.004 . 1 . 143 . . 80 MET H . 18006 1 160 . 1 1 16 16 MET CA C 13 53.354 0.038 . 1 . 144 . . 80 MET CA . 18006 1 161 . 1 1 16 16 MET HA H 1 5.238 0.004 . 1 . 145 . . 80 MET HA . 18006 1 162 . 1 1 16 16 MET CB C 13 32.874 0.105 . 1 . 146 . . 80 MET CB . 18006 1 163 . 1 1 16 16 MET HB2 H 1 1.715 0.020 . 2 . 147 . . 80 MET HB2 . 18006 1 164 . 1 1 16 16 MET HB3 H 1 1.815 0.010 . 2 . 148 . . 80 MET HB3 . 18006 1 165 . 1 1 16 16 MET CG C 13 32.053 0.072 . 1 . 149 . . 80 MET CG . 18006 1 166 . 1 1 16 16 MET HG2 H 1 2.334 0.020 . 2 . 150 . . 80 MET HG2 . 18006 1 167 . 1 1 16 16 MET HG3 H 1 2.634 0.020 . 2 . 151 . . 80 MET HG3 . 18006 1 168 . 1 1 16 16 MET HE1 H 1 1.982 0.001 . 1 . 152 . . 80 MET HE1 . 18006 1 169 . 1 1 16 16 MET HE2 H 1 1.982 0.001 . 1 . 152 . . 80 MET HE2 . 18006 1 170 . 1 1 16 16 MET HE3 H 1 1.982 0.001 . 1 . 152 . . 80 MET HE3 . 18006 1 171 . 1 1 16 16 MET CE C 13 16.557 0.020 . 1 . 153 . . 80 MET CE . 18006 1 172 . 1 1 17 17 ALA N N 15 125.115 0.095 . 1 . 154 . . 81 ALA N . 18006 1 173 . 1 1 17 17 ALA H H 1 8.921 0.012 . 1 . 155 . . 81 ALA H . 18006 1 174 . 1 1 17 17 ALA CA C 13 50.343 0.095 . 1 . 156 . . 81 ALA CA . 18006 1 175 . 1 1 17 17 ALA HA H 1 4.923 0.020 . 1 . 157 . . 81 ALA HA . 18006 1 176 . 1 1 17 17 ALA HB1 H 1 1.110 0.020 . 1 . 158 . . 81 ALA HB1 . 18006 1 177 . 1 1 17 17 ALA HB2 H 1 1.110 0.020 . 1 . 158 . . 81 ALA HB2 . 18006 1 178 . 1 1 17 17 ALA HB3 H 1 1.110 0.020 . 1 . 158 . . 81 ALA HB3 . 18006 1 179 . 1 1 17 17 ALA CB C 13 23.848 0.036 . 1 . 159 . . 81 ALA CB . 18006 1 180 . 1 1 18 18 VAL N N 15 121.936 0.036 . 1 . 160 . . 82 VAL N . 18006 1 181 . 1 1 18 18 VAL H H 1 8.455 0.002 . 1 . 161 . . 82 VAL H . 18006 1 182 . 1 1 18 18 VAL CA C 13 62.202 0.058 . 1 . 162 . . 82 VAL CA . 18006 1 183 . 1 1 18 18 VAL HA H 1 4.312 0.006 . 1 . 163 . . 82 VAL HA . 18006 1 184 . 1 1 18 18 VAL CB C 13 32.723 0.200 . 1 . 164 . . 82 VAL CB . 18006 1 185 . 1 1 18 18 VAL HB H 1 1.907 0.009 . 1 . 165 . . 82 VAL HB . 18006 1 186 . 1 1 18 18 VAL HG11 H 1 0.674 0.020 . 2 . 166 . . 82 VAL HG11 . 18006 1 187 . 1 1 18 18 VAL HG12 H 1 0.674 0.020 . 2 . 166 . . 82 VAL HG12 . 18006 1 188 . 1 1 18 18 VAL HG13 H 1 0.674 0.020 . 2 . 166 . . 82 VAL HG13 . 18006 1 189 . 1 1 18 18 VAL HG21 H 1 0.917 0.020 . 2 . 167 . . 82 VAL HG21 . 18006 1 190 . 1 1 18 18 VAL HG22 H 1 0.917 0.020 . 2 . 167 . . 82 VAL HG22 . 18006 1 191 . 1 1 18 18 VAL HG23 H 1 0.917 0.020 . 2 . 167 . . 82 VAL HG23 . 18006 1 192 . 1 1 18 18 VAL CG1 C 13 21.078 0.088 . 2 . 168 . . 82 VAL CG1 . 18006 1 193 . 1 1 18 18 VAL CG2 C 13 22.395 0.137 . 2 . 169 . . 82 VAL CG2 . 18006 1 194 . 1 1 19 19 TRP N N 15 130.954 0.137 . 1 . 170 . . 83 TRP N . 18006 1 195 . 1 1 19 19 TRP H H 1 9.264 0.002 . 1 . 171 . . 83 TRP H . 18006 1 196 . 1 1 19 19 TRP CA C 13 54.483 0.065 . 1 . 172 . . 83 TRP CA . 18006 1 197 . 1 1 19 19 TRP HA H 1 5.231 0.002 . 1 . 173 . . 83 TRP HA . 18006 1 198 . 1 1 19 19 TRP CB C 13 29.261 0.001 . 1 . 174 . . 83 TRP CB . 18006 1 199 . 1 1 19 19 TRP HB2 H 1 2.341 0.020 . 2 . 175 . . 83 TRP HB2 . 18006 1 200 . 1 1 19 19 TRP HB3 H 1 3.890 0.020 . 2 . 176 . . 83 TRP HB3 . 18006 1 201 . 1 1 19 19 TRP CD1 C 13 125.509 0.074 . 1 . 177 . . 83 TRP CD1 . 18006 1 202 . 1 1 19 19 TRP CE3 C 13 121.700 0.054 . 1 . 178 . . 83 TRP CE3 . 18006 1 203 . 1 1 19 19 TRP NE1 N 15 128.898 0.060 . 1 . 179 . . 83 TRP NE1 . 18006 1 204 . 1 1 19 19 TRP HD1 H 1 7.552 0.011 . 1 . 180 . . 83 TRP HD1 . 18006 1 205 . 1 1 19 19 TRP HE3 H 1 7.529 0.004 . 1 . 181 . . 83 TRP HE3 . 18006 1 206 . 1 1 19 19 TRP CZ3 C 13 121.362 0.237 . 1 . 182 . . 83 TRP CZ3 . 18006 1 207 . 1 1 19 19 TRP CZ2 C 13 114.600 0.047 . 1 . 183 . . 83 TRP CZ2 . 18006 1 208 . 1 1 19 19 TRP HE1 H 1 10.107 0.009 . 1 . 184 . . 83 TRP HE1 . 18006 1 209 . 1 1 19 19 TRP HZ3 H 1 6.640 0.004 . 1 . 185 . . 83 TRP HZ3 . 18006 1 210 . 1 1 19 19 TRP CH2 C 13 125.207 0.185 . 1 . 186 . . 83 TRP CH2 . 18006 1 211 . 1 1 19 19 TRP HZ2 H 1 7.139 0.005 . 1 . 187 . . 83 TRP HZ2 . 18006 1 212 . 1 1 19 19 TRP HH2 H 1 6.884 0.011 . 1 . 188 . . 83 TRP HH2 . 18006 1 213 . 1 1 20 20 SER N N 15 126.957 0.015 . 1 . 189 . . 84 SER N . 18006 1 214 . 1 1 20 20 SER H H 1 9.571 0.014 . 1 . 190 . . 84 SER H . 18006 1 215 . 1 1 20 20 SER CA C 13 61.606 0.013 . 1 . 191 . . 84 SER CA . 18006 1 216 . 1 1 20 20 SER HA H 1 3.888 0.020 . 1 . 192 . . 84 SER HA . 18006 1 217 . 1 1 20 20 SER CB C 13 62.215 0.028 . 1 . 193 . . 84 SER CB . 18006 1 218 . 1 1 20 20 SER HB2 H 1 3.736 0.001 . 2 . 194 . . 84 SER HB2 . 18006 1 219 . 1 1 20 20 SER HB3 H 1 3.964 0.020 . 2 . 195 . . 84 SER HB3 . 18006 1 220 . 1 1 21 21 GLU N N 15 117.163 0.046 . 1 . 196 . . 85 GLU N . 18006 1 221 . 1 1 21 21 GLU H H 1 5.068 0.020 . 1 . 197 . . 85 GLU H . 18006 1 222 . 1 1 21 21 GLU CA C 13 58.204 0.197 . 1 . 198 . . 85 GLU CA . 18006 1 223 . 1 1 21 21 GLU HA H 1 3.533 0.001 . 1 . 199 . . 85 GLU HA . 18006 1 224 . 1 1 21 21 GLU CB C 13 27.856 0.025 . 1 . 200 . . 85 GLU CB . 18006 1 225 . 1 1 21 21 GLU HB2 H 1 -0.254 0.002 . 2 . 201 . . 85 GLU HB2 . 18006 1 226 . 1 1 21 21 GLU HB3 H 1 0.073 0.001 . 2 . 202 . . 85 GLU HB3 . 18006 1 227 . 1 1 21 21 GLU CG C 13 35.963 0.037 . 1 . 203 . . 85 GLU CG . 18006 1 228 . 1 1 21 21 GLU HG2 H 1 1.517 0.003 . 2 . 204 . . 85 GLU HG2 . 18006 1 229 . 1 1 21 21 GLU HG3 H 1 1.622 0.015 . 2 . 205 . . 85 GLU HG3 . 18006 1 230 . 1 1 22 22 ASP N N 15 112.871 0.009 . 1 . 206 . . 86 ASP N . 18006 1 231 . 1 1 22 22 ASP H H 1 6.399 0.013 . 1 . 207 . . 86 ASP H . 18006 1 232 . 1 1 22 22 ASP CA C 13 52.529 0.084 . 1 . 208 . . 86 ASP CA . 18006 1 233 . 1 1 22 22 ASP HA H 1 4.671 0.002 . 1 . 209 . . 86 ASP HA . 18006 1 234 . 1 1 22 22 ASP CB C 13 42.323 0.101 . 1 . 210 . . 86 ASP CB . 18006 1 235 . 1 1 22 22 ASP HB2 H 1 2.261 0.003 . 2 . 211 . . 86 ASP HB2 . 18006 1 236 . 1 1 22 22 ASP HB3 H 1 3.042 0.004 . 2 . 212 . . 86 ASP HB3 . 18006 1 237 . 1 1 23 23 GLY N N 15 110.177 0.024 . 1 . 213 . . 87 GLY N . 18006 1 238 . 1 1 23 23 GLY H H 1 8.576 0.001 . 1 . 214 . . 87 GLY H . 18006 1 239 . 1 1 23 23 GLY CA C 13 46.481 0.077 . 1 . 215 . . 87 GLY CA . 18006 1 240 . 1 1 23 23 GLY HA2 H 1 3.570 0.020 . 2 . 216 . . 87 GLY HA2 . 18006 1 241 . 1 1 23 23 GLY HA3 H 1 3.995 0.020 . 2 . 217 . . 87 GLY HA3 . 18006 1 242 . 1 1 24 24 GLN N N 15 120.900 0.013 . 1 . 218 . . 88 GLN N . 18006 1 243 . 1 1 24 24 GLN H H 1 8.898 0.003 . 1 . 219 . . 88 GLN H . 18006 1 244 . 1 1 24 24 GLN CA C 13 53.927 0.017 . 1 . 220 . . 88 GLN CA . 18006 1 245 . 1 1 24 24 GLN HA H 1 4.483 0.010 . 1 . 221 . . 88 GLN HA . 18006 1 246 . 1 1 24 24 GLN CB C 13 29.321 0.096 . 1 . 222 . . 88 GLN CB . 18006 1 247 . 1 1 24 24 GLN HB2 H 1 1.885 0.020 . 2 . 223 . . 88 GLN HB2 . 18006 1 248 . 1 1 24 24 GLN HB3 H 1 2.229 0.020 . 2 . 224 . . 88 GLN HB3 . 18006 1 249 . 1 1 24 24 GLN CG C 13 33.994 0.119 . 1 . 225 . . 88 GLN CG . 18006 1 250 . 1 1 24 24 GLN HG2 H 1 2.100 0.020 . 2 . 226 . . 88 GLN HG2 . 18006 1 251 . 1 1 24 24 GLN HG3 H 1 2.246 0.001 . 2 . 227 . . 88 GLN HG3 . 18006 1 252 . 1 1 24 24 GLN NE2 N 15 113.264 0.136 . 1 . 228 . . 88 GLN NE2 . 18006 1 253 . 1 1 24 24 GLN HE21 H 1 7.317 0.001 . 1 . 229 . . 88 GLN HE21 . 18006 1 254 . 1 1 24 24 GLN HE22 H 1 6.845 0.007 . 1 . 230 . . 88 GLN HE22 . 18006 1 255 . 1 1 25 25 CYS N N 15 117.736 0.027 . 1 . 231 . . 89 CYS N . 18006 1 256 . 1 1 25 25 CYS H H 1 8.191 0.005 . 1 . 232 . . 89 CYS H . 18006 1 257 . 1 1 25 25 CYS CA C 13 58.103 0.021 . 1 . 233 . . 89 CYS CA . 18006 1 258 . 1 1 25 25 CYS HA H 1 5.105 0.002 . 1 . 234 . . 89 CYS HA . 18006 1 259 . 1 1 25 25 CYS CB C 13 28.922 0.021 . 1 . 235 . . 89 CYS CB . 18006 1 260 . 1 1 25 25 CYS HB2 H 1 2.513 0.020 . 2 . 236 . . 89 CYS HB2 . 18006 1 261 . 1 1 25 25 CYS HB3 H 1 2.699 0.003 . 2 . 237 . . 89 CYS HB3 . 18006 1 262 . 1 1 26 26 TYR N N 15 121.902 0.075 . 1 . 238 . . 90 TYR N . 18006 1 263 . 1 1 26 26 TYR H H 1 9.161 0.003 . 1 . 239 . . 90 TYR H . 18006 1 264 . 1 1 26 26 TYR CA C 13 57.024 0.082 . 1 . 240 . . 90 TYR CA . 18006 1 265 . 1 1 26 26 TYR HA H 1 4.826 0.001 . 1 . 241 . . 90 TYR HA . 18006 1 266 . 1 1 26 26 TYR CB C 13 43.787 0.040 . 1 . 242 . . 90 TYR CB . 18006 1 267 . 1 1 26 26 TYR HB2 H 1 2.807 0.020 . 2 . 243 . . 90 TYR HB2 . 18006 1 268 . 1 1 26 26 TYR HB3 H 1 3.563 0.013 . 2 . 244 . . 90 TYR HB3 . 18006 1 269 . 1 1 26 26 TYR HD1 H 1 7.103 0.017 . 3 . 245 . . 90 TYR HD1 . 18006 1 270 . 1 1 26 26 TYR HD2 H 1 7.103 0.017 . 3 . 245 . . 90 TYR HD2 . 18006 1 271 . 1 1 26 26 TYR HE1 H 1 7.305 0.006 . 3 . 246 . . 90 TYR HE1 . 18006 1 272 . 1 1 26 26 TYR HE2 H 1 7.305 0.006 . 3 . 246 . . 90 TYR HE2 . 18006 1 273 . 1 1 26 26 TYR CE1 C 13 118.517 0.096 . 3 . 247 . . 90 TYR CE1 . 18006 1 274 . 1 1 26 26 TYR CE2 C 13 118.517 0.096 . 3 . 247 . . 90 TYR CE2 . 18006 1 275 . 1 1 26 26 TYR CD1 C 13 134.301 0.213 . 3 . 248 . . 90 TYR CD1 . 18006 1 276 . 1 1 26 26 TYR CD2 C 13 134.301 0.213 . 3 . 248 . . 90 TYR CD2 . 18006 1 277 . 1 1 27 27 GLU N N 15 122.378 0.029 . 1 . 249 . . 91 GLU N . 18006 1 278 . 1 1 27 27 GLU H H 1 8.834 0.017 . 1 . 250 . . 91 GLU H . 18006 1 279 . 1 1 27 27 GLU CA C 13 57.583 0.090 . 1 . 251 . . 91 GLU CA . 18006 1 280 . 1 1 27 27 GLU HA H 1 5.012 0.001 . 1 . 252 . . 91 GLU HA . 18006 1 281 . 1 1 27 27 GLU CB C 13 30.446 0.103 . 1 . 253 . . 91 GLU CB . 18006 1 282 . 1 1 27 27 GLU HB2 H 1 2.026 0.020 . 2 . 254 . . 91 GLU HB2 . 18006 1 283 . 1 1 27 27 GLU HB3 H 1 2.158 0.020 . 2 . 255 . . 91 GLU HB3 . 18006 1 284 . 1 1 27 27 GLU CG C 13 37.151 0.050 . 1 . 256 . . 91 GLU CG . 18006 1 285 . 1 1 27 27 GLU HG2 H 1 2.308 0.020 . 2 . 257 . . 91 GLU HG2 . 18006 1 286 . 1 1 27 27 GLU HG3 H 1 2.401 0.015 . 2 . 258 . . 91 GLU HG3 . 18006 1 287 . 1 1 28 28 ALA N N 15 129.929 0.038 . 1 . 259 . . 92 ALA N . 18006 1 288 . 1 1 28 28 ALA H H 1 9.765 0.004 . 1 . 260 . . 92 ALA H . 18006 1 289 . 1 1 28 28 ALA CA C 13 51.035 0.087 . 1 . 261 . . 92 ALA CA . 18006 1 290 . 1 1 28 28 ALA HA H 1 5.019 0.020 . 1 . 262 . . 92 ALA HA . 18006 1 291 . 1 1 28 28 ALA HB1 H 1 0.791 0.020 . 1 . 263 . . 92 ALA HB1 . 18006 1 292 . 1 1 28 28 ALA HB2 H 1 0.791 0.020 . 1 . 263 . . 92 ALA HB2 . 18006 1 293 . 1 1 28 28 ALA HB3 H 1 0.791 0.020 . 1 . 263 . . 92 ALA HB3 . 18006 1 294 . 1 1 28 28 ALA CB C 13 24.309 0.004 . 1 . 264 . . 92 ALA CB . 18006 1 295 . 1 1 29 29 GLU N N 15 118.276 0.067 . 1 . 265 . . 93 GLU N . 18006 1 296 . 1 1 29 29 GLU H H 1 8.175 0.003 . 1 . 266 . . 93 GLU H . 18006 1 297 . 1 1 29 29 GLU CA C 13 54.225 0.012 . 1 . 267 . . 93 GLU CA . 18006 1 298 . 1 1 29 29 GLU HA H 1 5.147 0.001 . 1 . 268 . . 93 GLU HA . 18006 1 299 . 1 1 29 29 GLU CB C 13 33.774 0.034 . 1 . 269 . . 93 GLU CB . 18006 1 300 . 1 1 29 29 GLU HB3 H 1 1.804 0.006 . 1 . 270 . . 93 GLU HB3 . 18006 1 301 . 1 1 29 29 GLU CG C 13 36.654 0.005 . 1 . 271 . . 93 GLU CG . 18006 1 302 . 1 1 29 29 GLU HG3 H 1 1.939 0.010 . 1 . 272 . . 93 GLU HG3 . 18006 1 303 . 1 1 29 29 GLU HB2 H 1 1.804 0.006 . 1 . 607 . . 93 GLU HB2 . 18006 1 304 . 1 1 29 29 GLU HG2 H 1 1.939 0.010 . 1 . 608 . . 93 GLU HG2 . 18006 1 305 . 1 1 30 30 ILE N N 15 122.820 0.022 . 1 . 273 . . 94 ILE N . 18006 1 306 . 1 1 30 30 ILE H H 1 8.372 0.019 . 1 . 274 . . 94 ILE H . 18006 1 307 . 1 1 30 30 ILE CA C 13 63.164 0.200 . 1 . 275 . . 94 ILE CA . 18006 1 308 . 1 1 30 30 ILE HA H 1 3.874 0.020 . 1 . 276 . . 94 ILE HA . 18006 1 309 . 1 1 30 30 ILE CB C 13 38.290 0.017 . 1 . 277 . . 94 ILE CB . 18006 1 310 . 1 1 30 30 ILE HB H 1 1.918 0.001 . 1 . 278 . . 94 ILE HB . 18006 1 311 . 1 1 30 30 ILE HG21 H 1 0.654 0.020 . 1 . 279 . . 94 ILE HG21 . 18006 1 312 . 1 1 30 30 ILE HG22 H 1 0.654 0.020 . 1 . 279 . . 94 ILE HG22 . 18006 1 313 . 1 1 30 30 ILE HG23 H 1 0.654 0.020 . 1 . 279 . . 94 ILE HG23 . 18006 1 314 . 1 1 30 30 ILE CG2 C 13 18.594 0.200 . 1 . 280 . . 94 ILE CG2 . 18006 1 315 . 1 1 30 30 ILE CG1 C 13 28.084 0.030 . 1 . 281 . . 94 ILE CG1 . 18006 1 316 . 1 1 30 30 ILE HG12 H 1 0.387 0.007 . 2 . 282 . . 94 ILE HG12 . 18006 1 317 . 1 1 30 30 ILE HG13 H 1 1.543 0.020 . 2 . 283 . . 94 ILE HG13 . 18006 1 318 . 1 1 30 30 ILE HD11 H 1 0.506 0.001 . 1 . 284 . . 94 ILE HD11 . 18006 1 319 . 1 1 30 30 ILE HD12 H 1 0.506 0.001 . 1 . 284 . . 94 ILE HD12 . 18006 1 320 . 1 1 30 30 ILE HD13 H 1 0.506 0.001 . 1 . 284 . . 94 ILE HD13 . 18006 1 321 . 1 1 30 30 ILE CD1 C 13 14.853 0.022 . 1 . 285 . . 94 ILE CD1 . 18006 1 322 . 1 1 31 31 GLU N N 15 129.962 0.013 . 1 . 286 . . 95 GLU N . 18006 1 323 . 1 1 31 31 GLU H H 1 9.564 0.005 . 1 . 287 . . 95 GLU H . 18006 1 324 . 1 1 31 31 GLU CA C 13 57.236 0.100 . 1 . 288 . . 95 GLU CA . 18006 1 325 . 1 1 31 31 GLU HA H 1 4.546 0.001 . 1 . 289 . . 95 GLU HA . 18006 1 326 . 1 1 31 31 GLU CB C 13 30.849 0.057 . 1 . 290 . . 95 GLU CB . 18006 1 327 . 1 1 31 31 GLU HB2 H 1 1.728 0.020 . 2 . 291 . . 95 GLU HB2 . 18006 1 328 . 1 1 31 31 GLU HB3 H 1 2.041 0.002 . 2 . 292 . . 95 GLU HB3 . 18006 1 329 . 1 1 31 31 GLU CG C 13 35.073 0.064 . 1 . 293 . . 95 GLU CG . 18006 1 330 . 1 1 31 31 GLU HG2 H 1 2.132 0.005 . 2 . 294 . . 95 GLU HG2 . 18006 1 331 . 1 1 31 31 GLU HG3 H 1 2.236 0.020 . 2 . 295 . . 95 GLU HG3 . 18006 1 332 . 1 1 32 32 GLU N N 15 116.652 0.012 . 1 . 296 . . 96 GLU N . 18006 1 333 . 1 1 32 32 GLU H H 1 7.726 0.004 . 1 . 297 . . 96 GLU H . 18006 1 334 . 1 1 32 32 GLU CA C 13 55.992 0.017 . 1 . 298 . . 96 GLU CA . 18006 1 335 . 1 1 32 32 GLU HA H 1 4.446 0.002 . 1 . 299 . . 96 GLU HA . 18006 1 336 . 1 1 32 32 GLU CB C 13 33.809 0.003 . 1 . 300 . . 96 GLU CB . 18006 1 337 . 1 1 32 32 GLU HB3 H 1 1.930 0.020 . 1 . 301 . . 96 GLU HB3 . 18006 1 338 . 1 1 32 32 GLU CG C 13 36.246 0.051 . 1 . 302 . . 96 GLU CG . 18006 1 339 . 1 1 32 32 GLU HG3 H 1 2.169 0.020 . 1 . 303 . . 96 GLU HG3 . 18006 1 340 . 1 1 32 32 GLU HB2 H 1 1.930 0.020 . 1 . 609 . . 96 GLU HB2 . 18006 1 341 . 1 1 32 32 GLU HG2 H 1 2.169 0.020 . 1 . 610 . . 96 GLU HG2 . 18006 1 342 . 1 1 33 33 ILE N N 15 123.735 0.026 . 1 . 304 . . 97 ILE N . 18006 1 343 . 1 1 33 33 ILE H H 1 8.829 0.004 . 1 . 305 . . 97 ILE H . 18006 1 344 . 1 1 33 33 ILE CA C 13 61.079 0.108 . 1 . 306 . . 97 ILE CA . 18006 1 345 . 1 1 33 33 ILE HA H 1 4.481 0.006 . 1 . 307 . . 97 ILE HA . 18006 1 346 . 1 1 33 33 ILE CB C 13 41.718 0.122 . 1 . 308 . . 97 ILE CB . 18006 1 347 . 1 1 33 33 ILE HB H 1 1.629 0.017 . 1 . 309 . . 97 ILE HB . 18006 1 348 . 1 1 33 33 ILE HG21 H 1 0.858 0.020 . 1 . 310 . . 97 ILE HG21 . 18006 1 349 . 1 1 33 33 ILE HG22 H 1 0.858 0.020 . 1 . 310 . . 97 ILE HG22 . 18006 1 350 . 1 1 33 33 ILE HG23 H 1 0.858 0.020 . 1 . 310 . . 97 ILE HG23 . 18006 1 351 . 1 1 33 33 ILE CG2 C 13 17.235 0.012 . 1 . 311 . . 97 ILE CG2 . 18006 1 352 . 1 1 33 33 ILE CG1 C 13 28.867 0.083 . 1 . 312 . . 97 ILE CG1 . 18006 1 353 . 1 1 33 33 ILE HG12 H 1 0.762 0.004 . 2 . 313 . . 97 ILE HG12 . 18006 1 354 . 1 1 33 33 ILE HG13 H 1 1.389 0.022 . 2 . 314 . . 97 ILE HG13 . 18006 1 355 . 1 1 33 33 ILE HD11 H 1 0.770 0.020 . 1 . 315 . . 97 ILE HD11 . 18006 1 356 . 1 1 33 33 ILE HD12 H 1 0.770 0.020 . 1 . 315 . . 97 ILE HD12 . 18006 1 357 . 1 1 33 33 ILE HD13 H 1 0.770 0.020 . 1 . 315 . . 97 ILE HD13 . 18006 1 358 . 1 1 33 33 ILE CD1 C 13 14.023 0.023 . 1 . 316 . . 97 ILE CD1 . 18006 1 359 . 1 1 34 34 ASP N N 15 127.933 0.009 . 1 . 317 . . 98 ASP N . 18006 1 360 . 1 1 34 34 ASP H H 1 8.841 0.005 . 1 . 318 . . 98 ASP H . 18006 1 361 . 1 1 34 34 ASP CA C 13 51.914 0.059 . 1 . 319 . . 98 ASP CA . 18006 1 362 . 1 1 34 34 ASP HA H 1 4.864 0.008 . 1 . 320 . . 98 ASP HA . 18006 1 363 . 1 1 34 34 ASP CB C 13 40.645 0.018 . 1 . 321 . . 98 ASP CB . 18006 1 364 . 1 1 34 34 ASP HB2 H 1 2.365 0.015 . 2 . 322 . . 98 ASP HB2 . 18006 1 365 . 1 1 34 34 ASP HB3 H 1 3.242 0.006 . 2 . 323 . . 98 ASP HB3 . 18006 1 366 . 1 1 35 35 GLU N N 15 124.193 0.008 . 1 . 324 . . 99 GLU N . 18006 1 367 . 1 1 35 35 GLU H H 1 8.989 0.002 . 1 . 325 . . 99 GLU H . 18006 1 368 . 1 1 35 35 GLU CA C 13 59.022 0.029 . 1 . 326 . . 99 GLU CA . 18006 1 369 . 1 1 35 35 GLU HA H 1 3.981 0.005 . 1 . 327 . . 99 GLU HA . 18006 1 370 . 1 1 35 35 GLU CB C 13 29.805 0.160 . 1 . 328 . . 99 GLU CB . 18006 1 371 . 1 1 35 35 GLU HB2 H 1 2.002 0.016 . 2 . 329 . . 99 GLU HB2 . 18006 1 372 . 1 1 35 35 GLU HB3 H 1 2.112 0.020 . 2 . 330 . . 99 GLU HB3 . 18006 1 373 . 1 1 35 35 GLU CG C 13 36.576 0.096 . 1 . 331 . . 99 GLU CG . 18006 1 374 . 1 1 35 35 GLU HG2 H 1 2.252 0.020 . 2 . 332 . . 99 GLU HG2 . 18006 1 375 . 1 1 35 35 GLU HG3 H 1 2.370 0.020 . 2 . 333 . . 99 GLU HG3 . 18006 1 376 . 1 1 36 36 GLU N N 15 119.504 0.083 . 1 . 334 . . 100 GLU N . 18006 1 377 . 1 1 36 36 GLU H H 1 8.366 0.001 . 1 . 335 . . 100 GLU H . 18006 1 378 . 1 1 36 36 GLU CA C 13 59.211 0.020 . 1 . 336 . . 100 GLU CA . 18006 1 379 . 1 1 36 36 GLU HA H 1 4.075 0.005 . 1 . 337 . . 100 GLU HA . 18006 1 380 . 1 1 36 36 GLU CB C 13 29.436 0.074 . 1 . 338 . . 100 GLU CB . 18006 1 381 . 1 1 36 36 GLU HB2 H 1 2.032 0.002 . 2 . 339 . . 100 GLU HB2 . 18006 1 382 . 1 1 36 36 GLU HB3 H 1 2.103 0.020 . 2 . 340 . . 100 GLU HB3 . 18006 1 383 . 1 1 36 36 GLU CG C 13 36.312 0.055 . 1 . 341 . . 100 GLU CG . 18006 1 384 . 1 1 36 36 GLU HG3 H 1 2.244 0.020 . 1 . 342 . . 100 GLU HG3 . 18006 1 385 . 1 1 36 36 GLU HG2 H 1 2.244 0.020 . 1 . 611 . . 100 GLU HG2 . 18006 1 386 . 1 1 37 37 ASN N N 15 113.850 0.018 . 1 . 343 . . 101 ASN N . 18006 1 387 . 1 1 37 37 ASN H H 1 7.649 0.010 . 1 . 344 . . 101 ASN H . 18006 1 388 . 1 1 37 37 ASN CA C 13 53.108 0.200 . 1 . 345 . . 101 ASN CA . 18006 1 389 . 1 1 37 37 ASN HA H 1 4.784 0.001 . 1 . 346 . . 101 ASN HA . 18006 1 390 . 1 1 37 37 ASN CB C 13 39.674 0.050 . 1 . 347 . . 101 ASN CB . 18006 1 391 . 1 1 37 37 ASN HB2 H 1 2.393 0.020 . 2 . 348 . . 101 ASN HB2 . 18006 1 392 . 1 1 37 37 ASN HB3 H 1 2.688 0.020 . 2 . 349 . . 101 ASN HB3 . 18006 1 393 . 1 1 37 37 ASN ND2 N 15 117.186 0.048 . 1 . 350 . . 101 ASN ND2 . 18006 1 394 . 1 1 37 37 ASN HD21 H 1 8.614 0.001 . 1 . 351 . . 101 ASN HD21 . 18006 1 395 . 1 1 37 37 ASN HD22 H 1 6.918 0.001 . 1 . 352 . . 101 ASN HD22 . 18006 1 396 . 1 1 38 38 GLY N N 15 110.321 0.011 . 1 . 353 . . 102 GLY N . 18006 1 397 . 1 1 38 38 GLY H H 1 8.083 0.003 . 1 . 354 . . 102 GLY H . 18006 1 398 . 1 1 38 38 GLY CA C 13 47.076 0.198 . 1 . 355 . . 102 GLY CA . 18006 1 399 . 1 1 38 38 GLY HA3 H 1 4.008 0.021 . 1 . 356 . . 102 GLY HA3 . 18006 1 400 . 1 1 38 38 GLY HA2 H 1 4.008 0.021 . 1 . 612 . . 102 GLY HA2 . 18006 1 401 . 1 1 39 39 THR N N 15 110.409 0.035 . 1 . 357 . . 103 THR N . 18006 1 402 . 1 1 39 39 THR H H 1 8.100 0.020 . 1 . 358 . . 103 THR H . 18006 1 403 . 1 1 39 39 THR CA C 13 59.697 0.062 . 1 . 359 . . 103 THR CA . 18006 1 404 . 1 1 39 39 THR HA H 1 4.922 0.004 . 1 . 360 . . 103 THR HA . 18006 1 405 . 1 1 39 39 THR CB C 13 72.671 0.003 . 1 . 361 . . 103 THR CB . 18006 1 406 . 1 1 39 39 THR HB H 1 3.902 0.003 . 1 . 362 . . 103 THR HB . 18006 1 407 . 1 1 39 39 THR HG21 H 1 0.827 0.019 . 1 . 363 . . 103 THR HG21 . 18006 1 408 . 1 1 39 39 THR HG22 H 1 0.827 0.019 . 1 . 363 . . 103 THR HG22 . 18006 1 409 . 1 1 39 39 THR HG23 H 1 0.827 0.019 . 1 . 363 . . 103 THR HG23 . 18006 1 410 . 1 1 39 39 THR CG2 C 13 21.025 0.040 . 1 . 364 . . 103 THR CG2 . 18006 1 411 . 1 1 40 40 ALA N N 15 120.445 0.154 . 1 . 365 . . 104 ALA N . 18006 1 412 . 1 1 40 40 ALA H H 1 9.090 0.005 . 1 . 366 . . 104 ALA H . 18006 1 413 . 1 1 40 40 ALA CA C 13 50.047 0.011 . 1 . 367 . . 104 ALA CA . 18006 1 414 . 1 1 40 40 ALA HA H 1 5.046 0.020 . 1 . 368 . . 104 ALA HA . 18006 1 415 . 1 1 40 40 ALA HB1 H 1 1.021 0.020 . 1 . 369 . . 104 ALA HB1 . 18006 1 416 . 1 1 40 40 ALA HB2 H 1 1.021 0.020 . 1 . 369 . . 104 ALA HB2 . 18006 1 417 . 1 1 40 40 ALA HB3 H 1 1.021 0.020 . 1 . 369 . . 104 ALA HB3 . 18006 1 418 . 1 1 40 40 ALA CB C 13 22.697 0.001 . 1 . 370 . . 104 ALA CB . 18006 1 419 . 1 1 41 41 ALA N N 15 124.923 0.037 . 1 . 371 . . 105 ALA N . 18006 1 420 . 1 1 41 41 ALA H H 1 8.643 0.020 . 1 . 372 . . 105 ALA H . 18006 1 421 . 1 1 41 41 ALA CA C 13 50.997 0.200 . 1 . 373 . . 105 ALA CA . 18006 1 422 . 1 1 41 41 ALA HA H 1 4.988 0.020 . 1 . 374 . . 105 ALA HA . 18006 1 423 . 1 1 41 41 ALA HB1 H 1 1.313 0.020 . 1 . 375 . . 105 ALA HB1 . 18006 1 424 . 1 1 41 41 ALA HB2 H 1 1.313 0.020 . 1 . 375 . . 105 ALA HB2 . 18006 1 425 . 1 1 41 41 ALA HB3 H 1 1.313 0.020 . 1 . 375 . . 105 ALA HB3 . 18006 1 426 . 1 1 41 41 ALA CB C 13 19.349 0.013 . 1 . 376 . . 105 ALA CB . 18006 1 427 . 1 1 42 42 ILE N N 15 117.776 0.085 . 1 . 377 . . 106 ILE N . 18006 1 428 . 1 1 42 42 ILE H H 1 8.844 0.006 . 1 . 378 . . 106 ILE H . 18006 1 429 . 1 1 42 42 ILE CA C 13 58.169 0.044 . 1 . 379 . . 106 ILE CA . 18006 1 430 . 1 1 42 42 ILE HA H 1 5.219 0.011 . 1 . 380 . . 106 ILE HA . 18006 1 431 . 1 1 42 42 ILE CB C 13 41.461 0.024 . 1 . 381 . . 106 ILE CB . 18006 1 432 . 1 1 42 42 ILE HB H 1 1.143 0.009 . 1 . 382 . . 106 ILE HB . 18006 1 433 . 1 1 42 42 ILE HG21 H 1 0.397 0.011 . 1 . 383 . . 106 ILE HG21 . 18006 1 434 . 1 1 42 42 ILE HG22 H 1 0.397 0.011 . 1 . 383 . . 106 ILE HG22 . 18006 1 435 . 1 1 42 42 ILE HG23 H 1 0.397 0.011 . 1 . 383 . . 106 ILE HG23 . 18006 1 436 . 1 1 42 42 ILE CG2 C 13 18.572 0.072 . 1 . 384 . . 106 ILE CG2 . 18006 1 437 . 1 1 42 42 ILE CG1 C 13 24.975 0.169 . 1 . 385 . . 106 ILE CG1 . 18006 1 438 . 1 1 42 42 ILE HG12 H 1 0.673 0.013 . 2 . 386 . . 106 ILE HG12 . 18006 1 439 . 1 1 42 42 ILE HG13 H 1 0.796 0.012 . 2 . 387 . . 106 ILE HG13 . 18006 1 440 . 1 1 42 42 ILE HD11 H 1 -0.012 0.002 . 1 . 388 . . 106 ILE HD11 . 18006 1 441 . 1 1 42 42 ILE HD12 H 1 -0.012 0.002 . 1 . 388 . . 106 ILE HD12 . 18006 1 442 . 1 1 42 42 ILE HD13 H 1 -0.012 0.002 . 1 . 388 . . 106 ILE HD13 . 18006 1 443 . 1 1 42 42 ILE CD1 C 13 14.428 0.074 . 1 . 389 . . 106 ILE CD1 . 18006 1 444 . 1 1 43 43 THR N N 15 115.169 0.031 . 1 . 390 . . 107 THR N . 18006 1 445 . 1 1 43 43 THR H H 1 8.221 0.008 . 1 . 391 . . 107 THR H . 18006 1 446 . 1 1 43 43 THR CA C 13 60.263 0.200 . 1 . 392 . . 107 THR CA . 18006 1 447 . 1 1 43 43 THR HA H 1 4.755 0.005 . 1 . 393 . . 107 THR HA . 18006 1 448 . 1 1 43 43 THR CB C 13 70.546 0.031 . 1 . 394 . . 107 THR CB . 18006 1 449 . 1 1 43 43 THR HB H 1 3.732 0.020 . 1 . 395 . . 107 THR HB . 18006 1 450 . 1 1 43 43 THR HG21 H 1 0.961 0.020 . 1 . 396 . . 107 THR HG21 . 18006 1 451 . 1 1 43 43 THR HG22 H 1 0.961 0.020 . 1 . 396 . . 107 THR HG22 . 18006 1 452 . 1 1 43 43 THR HG23 H 1 0.961 0.020 . 1 . 396 . . 107 THR HG23 . 18006 1 453 . 1 1 43 43 THR CG2 C 13 22.050 0.012 . 1 . 397 . . 107 THR CG2 . 18006 1 454 . 1 1 44 44 PHE N N 15 126.285 0.094 . 1 . 398 . . 108 PHE N . 18006 1 455 . 1 1 44 44 PHE H H 1 8.784 0.014 . 1 . 399 . . 108 PHE H . 18006 1 456 . 1 1 44 44 PHE CA C 13 59.638 0.019 . 1 . 400 . . 108 PHE CA . 18006 1 457 . 1 1 44 44 PHE HA H 1 4.521 0.001 . 1 . 401 . . 108 PHE HA . 18006 1 458 . 1 1 44 44 PHE CB C 13 39.194 0.079 . 1 . 402 . . 108 PHE CB . 18006 1 459 . 1 1 44 44 PHE HB2 H 1 2.742 0.006 . 2 . 403 . . 108 PHE HB2 . 18006 1 460 . 1 1 44 44 PHE HB3 H 1 2.969 0.006 . 2 . 404 . . 108 PHE HB3 . 18006 1 461 . 1 1 44 44 PHE HD1 H 1 7.057 0.020 . 3 . 405 . . 108 PHE HD1 . 18006 1 462 . 1 1 44 44 PHE HD2 H 1 7.057 0.020 . 3 . 405 . . 108 PHE HD2 . 18006 1 463 . 1 1 44 44 PHE HE1 H 1 7.269 0.010 . 3 . 406 . . 108 PHE HE1 . 18006 1 464 . 1 1 44 44 PHE HE2 H 1 7.269 0.010 . 3 . 406 . . 108 PHE HE2 . 18006 1 465 . 1 1 44 44 PHE CZ C 13 130.084 0.110 . 1 . 407 . . 108 PHE CZ . 18006 1 466 . 1 1 44 44 PHE HZ H 1 7.162 0.005 . 1 . 408 . . 108 PHE HZ . 18006 1 467 . 1 1 44 44 PHE CE1 C 13 130.982 0.116 . 3 . 409 . . 108 PHE CE1 . 18006 1 468 . 1 1 44 44 PHE CE2 C 13 130.982 0.116 . 3 . 409 . . 108 PHE CE2 . 18006 1 469 . 1 1 44 44 PHE CD1 C 13 132.347 0.086 . 3 . 410 . . 108 PHE CD1 . 18006 1 470 . 1 1 44 44 PHE CD2 C 13 132.347 0.086 . 3 . 410 . . 108 PHE CD2 . 18006 1 471 . 1 1 45 45 ALA N N 15 129.736 0.068 . 1 . 411 . . 109 ALA N . 18006 1 472 . 1 1 45 45 ALA H H 1 8.730 0.005 . 1 . 412 . . 109 ALA H . 18006 1 473 . 1 1 45 45 ALA CA C 13 53.191 0.200 . 1 . 413 . . 109 ALA CA . 18006 1 474 . 1 1 45 45 ALA HA H 1 4.161 0.020 . 1 . 414 . . 109 ALA HA . 18006 1 475 . 1 1 45 45 ALA HB1 H 1 1.326 0.009 . 1 . 415 . . 109 ALA HB1 . 18006 1 476 . 1 1 45 45 ALA HB2 H 1 1.326 0.009 . 1 . 415 . . 109 ALA HB2 . 18006 1 477 . 1 1 45 45 ALA HB3 H 1 1.326 0.009 . 1 . 415 . . 109 ALA HB3 . 18006 1 478 . 1 1 45 45 ALA CB C 13 18.520 0.018 . 1 . 416 . . 109 ALA CB . 18006 1 479 . 1 1 46 46 GLY N N 15 113.678 0.092 . 1 . 417 . . 110 GLY N . 18006 1 480 . 1 1 46 46 GLY H H 1 9.067 0.001 . 1 . 418 . . 110 GLY H . 18006 1 481 . 1 1 46 46 GLY CA C 13 46.389 0.044 . 1 . 419 . . 110 GLY CA . 18006 1 482 . 1 1 46 46 GLY HA2 H 1 3.307 0.020 . 2 . 420 . . 110 GLY HA2 . 18006 1 483 . 1 1 46 46 GLY HA3 H 1 4.005 0.020 . 2 . 421 . . 110 GLY HA3 . 18006 1 484 . 1 1 47 47 TYR N N 15 120.842 0.179 . 1 . 422 . . 111 TYR N . 18006 1 485 . 1 1 47 47 TYR H H 1 7.804 0.001 . 1 . 423 . . 111 TYR H . 18006 1 486 . 1 1 47 47 TYR CA C 13 59.707 0.030 . 1 . 424 . . 111 TYR CA . 18006 1 487 . 1 1 47 47 TYR HA H 1 4.129 0.002 . 1 . 425 . . 111 TYR HA . 18006 1 488 . 1 1 47 47 TYR CB C 13 40.774 0.035 . 1 . 426 . . 111 TYR CB . 18006 1 489 . 1 1 47 47 TYR HB2 H 1 2.240 0.001 . 2 . 427 . . 111 TYR HB2 . 18006 1 490 . 1 1 47 47 TYR HB3 H 1 2.897 0.003 . 2 . 428 . . 111 TYR HB3 . 18006 1 491 . 1 1 47 47 TYR HD1 H 1 6.857 0.001 . 3 . 429 . . 111 TYR HD1 . 18006 1 492 . 1 1 47 47 TYR HD2 H 1 6.857 0.001 . 3 . 429 . . 111 TYR HD2 . 18006 1 493 . 1 1 47 47 TYR HE1 H 1 6.731 0.013 . 3 . 430 . . 111 TYR HE1 . 18006 1 494 . 1 1 47 47 TYR HE2 H 1 6.731 0.013 . 3 . 430 . . 111 TYR HE2 . 18006 1 495 . 1 1 47 47 TYR CE1 C 13 118.334 0.126 . 3 . 431 . . 111 TYR CE1 . 18006 1 496 . 1 1 47 47 TYR CE2 C 13 118.334 0.126 . 3 . 431 . . 111 TYR CE2 . 18006 1 497 . 1 1 47 47 TYR CD1 C 13 132.545 0.056 . 3 . 432 . . 111 TYR CD1 . 18006 1 498 . 1 1 47 47 TYR CD2 C 13 132.545 0.056 . 3 . 432 . . 111 TYR CD2 . 18006 1 499 . 1 1 48 48 GLY N N 15 103.150 0.131 . 1 . 433 . . 112 GLY N . 18006 1 500 . 1 1 48 48 GLY H H 1 8.025 0.020 . 1 . 434 . . 112 GLY H . 18006 1 501 . 1 1 48 48 GLY CA C 13 45.841 0.027 . 1 . 435 . . 112 GLY CA . 18006 1 502 . 1 1 48 48 GLY HA2 H 1 3.730 0.020 . 2 . 436 . . 112 GLY HA2 . 18006 1 503 . 1 1 48 48 GLY HA3 H 1 4.033 0.020 . 2 . 437 . . 112 GLY HA3 . 18006 1 504 . 1 1 49 49 ASN N N 15 115.584 0.056 . 1 . 438 . . 113 ASN N . 18006 1 505 . 1 1 49 49 ASN H H 1 7.965 0.020 . 1 . 439 . . 113 ASN H . 18006 1 506 . 1 1 49 49 ASN CA C 13 53.278 0.037 . 1 . 440 . . 113 ASN CA . 18006 1 507 . 1 1 49 49 ASN HA H 1 4.781 0.020 . 1 . 441 . . 113 ASN HA . 18006 1 508 . 1 1 49 49 ASN CB C 13 38.109 0.030 . 1 . 442 . . 113 ASN CB . 18006 1 509 . 1 1 49 49 ASN HB2 H 1 2.673 0.006 . 2 . 443 . . 113 ASN HB2 . 18006 1 510 . 1 1 49 49 ASN HB3 H 1 2.902 0.020 . 2 . 444 . . 113 ASN HB3 . 18006 1 511 . 1 1 49 49 ASN ND2 N 15 115.235 0.051 . 1 . 445 . . 113 ASN ND2 . 18006 1 512 . 1 1 49 49 ASN HD21 H 1 8.371 0.020 . 1 . 446 . . 113 ASN HD21 . 18006 1 513 . 1 1 49 49 ASN HD22 H 1 4.474 0.001 . 1 . 447 . . 113 ASN HD22 . 18006 1 514 . 1 1 50 50 ALA N N 15 124.256 0.110 . 1 . 448 . . 114 ALA N . 18006 1 515 . 1 1 50 50 ALA H H 1 8.658 0.020 . 1 . 449 . . 114 ALA H . 18006 1 516 . 1 1 50 50 ALA CA C 13 51.103 0.200 . 1 . 450 . . 114 ALA CA . 18006 1 517 . 1 1 50 50 ALA HA H 1 5.481 0.020 . 1 . 451 . . 114 ALA HA . 18006 1 518 . 1 1 50 50 ALA HB1 H 1 1.386 0.020 . 1 . 452 . . 114 ALA HB1 . 18006 1 519 . 1 1 50 50 ALA HB2 H 1 1.386 0.020 . 1 . 452 . . 114 ALA HB2 . 18006 1 520 . 1 1 50 50 ALA HB3 H 1 1.386 0.020 . 1 . 452 . . 114 ALA HB3 . 18006 1 521 . 1 1 50 50 ALA CB C 13 22.718 0.200 . 1 . 453 . . 114 ALA CB . 18006 1 522 . 1 1 51 51 GLU N N 15 118.590 0.002 . 1 . 454 . . 115 GLU N . 18006 1 523 . 1 1 51 51 GLU H H 1 8.501 0.001 . 1 . 455 . . 115 GLU H . 18006 1 524 . 1 1 51 51 GLU CA C 13 55.607 0.200 . 1 . 456 . . 115 GLU CA . 18006 1 525 . 1 1 51 51 GLU HA H 1 4.744 0.009 . 1 . 457 . . 115 GLU HA . 18006 1 526 . 1 1 51 51 GLU CB C 13 33.992 0.007 . 1 . 458 . . 115 GLU CB . 18006 1 527 . 1 1 51 51 GLU HB3 H 1 2.148 0.020 . 1 . 459 . . 115 GLU HB3 . 18006 1 528 . 1 1 51 51 GLU CG C 13 35.773 0.087 . 1 . 460 . . 115 GLU CG . 18006 1 529 . 1 1 51 51 GLU HG2 H 1 2.393 0.020 . 2 . 461 . . 115 GLU HG2 . 18006 1 530 . 1 1 51 51 GLU HG3 H 1 2.434 0.020 . 2 . 462 . . 115 GLU HG3 . 18006 1 531 . 1 1 51 51 GLU HB2 H 1 2.148 0.020 . 1 . 613 . . 115 GLU HB2 . 18006 1 532 . 1 1 52 52 VAL N N 15 123.137 0.053 . 1 . 463 . . 116 VAL N . 18006 1 533 . 1 1 52 52 VAL H H 1 8.478 0.020 . 1 . 464 . . 116 VAL H . 18006 1 534 . 1 1 52 52 VAL CA C 13 61.973 0.084 . 1 . 465 . . 116 VAL CA . 18006 1 535 . 1 1 52 52 VAL HA H 1 4.934 0.016 . 1 . 466 . . 116 VAL HA . 18006 1 536 . 1 1 52 52 VAL CB C 13 32.555 0.230 . 1 . 467 . . 116 VAL CB . 18006 1 537 . 1 1 52 52 VAL HB H 1 1.876 0.005 . 1 . 468 . . 116 VAL HB . 18006 1 538 . 1 1 52 52 VAL HG11 H 1 0.797 0.020 . 2 . 469 . . 116 VAL HG11 . 18006 1 539 . 1 1 52 52 VAL HG12 H 1 0.797 0.020 . 2 . 469 . . 116 VAL HG12 . 18006 1 540 . 1 1 52 52 VAL HG13 H 1 0.797 0.020 . 2 . 469 . . 116 VAL HG13 . 18006 1 541 . 1 1 52 52 VAL HG21 H 1 0.903 0.016 . 2 . 470 . . 116 VAL HG21 . 18006 1 542 . 1 1 52 52 VAL HG22 H 1 0.903 0.016 . 2 . 470 . . 116 VAL HG22 . 18006 1 543 . 1 1 52 52 VAL HG23 H 1 0.903 0.016 . 2 . 470 . . 116 VAL HG23 . 18006 1 544 . 1 1 52 52 VAL CG1 C 13 21.026 0.031 . 2 . 471 . . 116 VAL CG1 . 18006 1 545 . 1 1 52 52 VAL CG2 C 13 21.408 0.006 . 2 . 472 . . 116 VAL CG2 . 18006 1 546 . 1 1 53 53 THR N N 15 125.051 0.018 . 1 . 473 . . 117 THR N . 18006 1 547 . 1 1 53 53 THR H H 1 9.182 0.003 . 1 . 474 . . 117 THR H . 18006 1 548 . 1 1 53 53 THR CA C 13 58.287 0.025 . 1 . 475 . . 117 THR CA . 18006 1 549 . 1 1 53 53 THR HA H 1 5.200 0.001 . 1 . 476 . . 117 THR HA . 18006 1 550 . 1 1 53 53 THR CB C 13 73.631 0.010 . 1 . 477 . . 117 THR CB . 18006 1 551 . 1 1 53 53 THR HB H 1 3.797 0.004 . 1 . 478 . . 117 THR HB . 18006 1 552 . 1 1 53 53 THR HG21 H 1 1.048 0.020 . 1 . 479 . . 117 THR HG21 . 18006 1 553 . 1 1 53 53 THR HG22 H 1 1.048 0.020 . 1 . 479 . . 117 THR HG22 . 18006 1 554 . 1 1 53 53 THR HG23 H 1 1.048 0.020 . 1 . 479 . . 117 THR HG23 . 18006 1 555 . 1 1 53 53 THR CG2 C 13 20.118 0.055 . 1 . 480 . . 117 THR CG2 . 18006 1 556 . 1 1 54 54 PRO CD C 13 52.330 0.045 . 1 . 481 . . 118 PRO CD . 18006 1 557 . 1 1 54 54 PRO CA C 13 63.343 0.200 . 1 . 482 . . 118 PRO CA . 18006 1 558 . 1 1 54 54 PRO HA H 1 4.604 0.020 . 1 . 483 . . 118 PRO HA . 18006 1 559 . 1 1 54 54 PRO CB C 13 32.260 0.075 . 1 . 484 . . 118 PRO CB . 18006 1 560 . 1 1 54 54 PRO HB2 H 1 1.766 0.009 . 2 . 485 . . 118 PRO HB2 . 18006 1 561 . 1 1 54 54 PRO HB3 H 1 2.511 0.003 . 2 . 486 . . 118 PRO HB3 . 18006 1 562 . 1 1 54 54 PRO CG C 13 28.049 0.039 . 1 . 487 . . 118 PRO CG . 18006 1 563 . 1 1 54 54 PRO HG2 H 1 1.933 0.003 . 2 . 488 . . 118 PRO HG2 . 18006 1 564 . 1 1 54 54 PRO HG3 H 1 2.083 0.002 . 2 . 489 . . 118 PRO HG3 . 18006 1 565 . 1 1 54 54 PRO HD2 H 1 3.796 0.005 . 2 . 490 . . 118 PRO HD2 . 18006 1 566 . 1 1 54 54 PRO HD3 H 1 3.954 0.010 . 2 . 491 . . 118 PRO HD3 . 18006 1 567 . 1 1 55 55 LEU N N 15 125.952 0.028 . 1 . 492 . . 119 LEU N . 18006 1 568 . 1 1 55 55 LEU H H 1 8.598 0.009 . 1 . 493 . . 119 LEU H . 18006 1 569 . 1 1 55 55 LEU CA C 13 57.749 0.024 . 1 . 494 . . 119 LEU CA . 18006 1 570 . 1 1 55 55 LEU HA H 1 3.661 0.005 . 1 . 495 . . 119 LEU HA . 18006 1 571 . 1 1 55 55 LEU CB C 13 42.411 0.033 . 1 . 496 . . 119 LEU CB . 18006 1 572 . 1 1 55 55 LEU HB2 H 1 1.473 0.020 . 2 . 497 . . 119 LEU HB2 . 18006 1 573 . 1 1 55 55 LEU HB3 H 1 1.552 0.005 . 2 . 498 . . 119 LEU HB3 . 18006 1 574 . 1 1 55 55 LEU CG C 13 27.505 0.044 . 1 . 499 . . 119 LEU CG . 18006 1 575 . 1 1 55 55 LEU HG H 1 1.211 0.008 . 1 . 500 . . 119 LEU HG . 18006 1 576 . 1 1 55 55 LEU HD11 H 1 0.798 0.008 . 2 . 501 . . 119 LEU HD11 . 18006 1 577 . 1 1 55 55 LEU HD12 H 1 0.798 0.008 . 2 . 501 . . 119 LEU HD12 . 18006 1 578 . 1 1 55 55 LEU HD13 H 1 0.798 0.008 . 2 . 501 . . 119 LEU HD13 . 18006 1 579 . 1 1 55 55 LEU HD21 H 1 0.663 0.001 . 2 . 502 . . 119 LEU HD21 . 18006 1 580 . 1 1 55 55 LEU HD22 H 1 0.663 0.001 . 2 . 502 . . 119 LEU HD22 . 18006 1 581 . 1 1 55 55 LEU HD23 H 1 0.663 0.001 . 2 . 502 . . 119 LEU HD23 . 18006 1 582 . 1 1 55 55 LEU CD1 C 13 25.354 0.077 . 2 . 503 . . 119 LEU CD1 . 18006 1 583 . 1 1 55 55 LEU CD2 C 13 23.772 0.048 . 2 . 504 . . 119 LEU CD2 . 18006 1 584 . 1 1 56 56 LEU N N 15 115.309 0.014 . 1 . 505 . . 120 LEU N . 18006 1 585 . 1 1 56 56 LEU H H 1 7.940 0.003 . 1 . 506 . . 120 LEU H . 18006 1 586 . 1 1 56 56 LEU CA C 13 56.821 0.011 . 1 . 507 . . 120 LEU CA . 18006 1 587 . 1 1 56 56 LEU HA H 1 4.222 0.001 . 1 . 508 . . 120 LEU HA . 18006 1 588 . 1 1 56 56 LEU CB C 13 42.152 0.040 . 1 . 509 . . 120 LEU CB . 18006 1 589 . 1 1 56 56 LEU HB3 H 1 1.638 0.020 . 1 . 510 . . 120 LEU HB3 . 18006 1 590 . 1 1 56 56 LEU CG C 13 27.057 0.271 . 1 . 511 . . 120 LEU CG . 18006 1 591 . 1 1 56 56 LEU HG H 1 1.767 0.005 . 1 . 512 . . 120 LEU HG . 18006 1 592 . 1 1 56 56 LEU HD11 H 1 0.955 0.006 . 2 . 513 . . 120 LEU HD11 . 18006 1 593 . 1 1 56 56 LEU HD12 H 1 0.955 0.006 . 2 . 513 . . 120 LEU HD12 . 18006 1 594 . 1 1 56 56 LEU HD13 H 1 0.955 0.006 . 2 . 513 . . 120 LEU HD13 . 18006 1 595 . 1 1 56 56 LEU HD21 H 1 0.953 0.020 . 2 . 514 . . 120 LEU HD21 . 18006 1 596 . 1 1 56 56 LEU HD22 H 1 0.953 0.020 . 2 . 514 . . 120 LEU HD22 . 18006 1 597 . 1 1 56 56 LEU HD23 H 1 0.953 0.020 . 2 . 514 . . 120 LEU HD23 . 18006 1 598 . 1 1 56 56 LEU CD1 C 13 24.695 0.200 . 2 . 515 . . 120 LEU CD1 . 18006 1 599 . 1 1 56 56 LEU CD2 C 13 24.035 0.078 . 2 . 516 . . 120 LEU CD2 . 18006 1 600 . 1 1 56 56 LEU HB2 H 1 1.638 0.020 . 1 . 614 . . 120 LEU HB2 . 18006 1 601 . 1 1 57 57 ASN N N 15 115.219 0.018 . 1 . 517 . . 121 ASN N . 18006 1 602 . 1 1 57 57 ASN H H 1 7.627 0.001 . 1 . 518 . . 121 ASN H . 18006 1 603 . 1 1 57 57 ASN HA H 1 4.800 0.004 . 1 . 519 . . 121 ASN HA . 18006 1 604 . 1 1 57 57 ASN CB C 13 38.505 0.140 . 1 . 520 . . 121 ASN CB . 18006 1 605 . 1 1 57 57 ASN HB2 H 1 2.809 0.020 . 2 . 521 . . 121 ASN HB2 . 18006 1 606 . 1 1 57 57 ASN HB3 H 1 3.069 0.020 . 2 . 522 . . 121 ASN HB3 . 18006 1 607 . 1 1 57 57 ASN ND2 N 15 110.465 0.034 . 1 . 523 . . 121 ASN ND2 . 18006 1 608 . 1 1 57 57 ASN HD21 H 1 7.392 0.001 . 1 . 524 . . 121 ASN HD21 . 18006 1 609 . 1 1 57 57 ASN HD22 H 1 7.007 0.020 . 1 . 525 . . 121 ASN HD22 . 18006 1 610 . 1 1 58 58 LEU N N 15 120.177 0.061 . 1 . 526 . . 122 LEU N . 18006 1 611 . 1 1 58 58 LEU H H 1 7.332 0.004 . 1 . 527 . . 122 LEU H . 18006 1 612 . 1 1 58 58 LEU CA C 13 54.726 0.116 . 1 . 528 . . 122 LEU CA . 18006 1 613 . 1 1 58 58 LEU HA H 1 4.507 0.006 . 1 . 529 . . 122 LEU HA . 18006 1 614 . 1 1 58 58 LEU CB C 13 42.317 0.018 . 1 . 530 . . 122 LEU CB . 18006 1 615 . 1 1 58 58 LEU HB2 H 1 0.429 0.020 . 2 . 531 . . 122 LEU HB2 . 18006 1 616 . 1 1 58 58 LEU HB3 H 1 1.539 0.005 . 2 . 532 . . 122 LEU HB3 . 18006 1 617 . 1 1 58 58 LEU CG C 13 25.903 0.037 . 1 . 533 . . 122 LEU CG . 18006 1 618 . 1 1 58 58 LEU HG H 1 1.510 0.019 . 1 . 534 . . 122 LEU HG . 18006 1 619 . 1 1 58 58 LEU HD11 H 1 -0.173 0.024 . 2 . 535 . . 122 LEU HD11 . 18006 1 620 . 1 1 58 58 LEU HD12 H 1 -0.173 0.024 . 2 . 535 . . 122 LEU HD12 . 18006 1 621 . 1 1 58 58 LEU HD13 H 1 -0.173 0.024 . 2 . 535 . . 122 LEU HD13 . 18006 1 622 . 1 1 58 58 LEU HD21 H 1 0.447 0.006 . 2 . 536 . . 122 LEU HD21 . 18006 1 623 . 1 1 58 58 LEU HD22 H 1 0.447 0.006 . 2 . 536 . . 122 LEU HD22 . 18006 1 624 . 1 1 58 58 LEU HD23 H 1 0.447 0.006 . 2 . 536 . . 122 LEU HD23 . 18006 1 625 . 1 1 58 58 LEU CD1 C 13 24.707 0.070 . 2 . 537 . . 122 LEU CD1 . 18006 1 626 . 1 1 58 58 LEU CD2 C 13 23.165 0.039 . 2 . 538 . . 122 LEU CD2 . 18006 1 627 . 1 1 59 59 LYS N N 15 120.913 0.041 . 1 . 539 . . 123 LYS N . 18006 1 628 . 1 1 59 59 LYS H H 1 8.529 0.007 . 1 . 540 . . 123 LYS H . 18006 1 629 . 1 1 59 59 LYS CA C 13 53.142 0.037 . 1 . 541 . . 123 LYS CA . 18006 1 630 . 1 1 59 59 LYS HA H 1 5.193 0.003 . 1 . 542 . . 123 LYS HA . 18006 1 631 . 1 1 59 59 LYS CB C 13 34.567 0.037 . 1 . 543 . . 123 LYS CB . 18006 1 632 . 1 1 59 59 LYS HB2 H 1 1.659 0.020 . 2 . 544 . . 123 LYS HB2 . 18006 1 633 . 1 1 59 59 LYS HB3 H 1 1.959 0.006 . 2 . 545 . . 123 LYS HB3 . 18006 1 634 . 1 1 59 59 LYS CG C 13 24.734 0.040 . 1 . 546 . . 123 LYS CG . 18006 1 635 . 1 1 59 59 LYS HG3 H 1 1.479 0.010 . 1 . 547 . . 123 LYS HG3 . 18006 1 636 . 1 1 59 59 LYS CD C 13 28.930 0.200 . 1 . 548 . . 123 LYS CD . 18006 1 637 . 1 1 59 59 LYS HD3 H 1 1.683 0.020 . 1 . 549 . . 123 LYS HD3 . 18006 1 638 . 1 1 59 59 LYS CE C 13 42.287 0.031 . 1 . 550 . . 123 LYS CE . 18006 1 639 . 1 1 59 59 LYS HE3 H 1 2.966 0.004 . 1 . 551 . . 123 LYS HE3 . 18006 1 640 . 1 1 59 59 LYS HD2 H 1 1.683 0.020 . 1 . 615 . . 123 LYS HD2 . 18006 1 641 . 1 1 59 59 LYS HE2 H 1 2.966 0.004 . 1 . 616 . . 123 LYS HE2 . 18006 1 642 . 1 1 59 59 LYS HG2 H 1 1.479 0.010 . 1 . 617 . . 123 LYS HG2 . 18006 1 643 . 1 1 60 60 PRO CD C 13 50.764 0.019 . 1 . 552 . . 124 PRO CD . 18006 1 644 . 1 1 60 60 PRO CA C 13 62.710 0.008 . 1 . 553 . . 124 PRO CA . 18006 1 645 . 1 1 60 60 PRO HA H 1 4.899 0.006 . 1 . 554 . . 124 PRO HA . 18006 1 646 . 1 1 60 60 PRO CB C 13 32.318 0.040 . 1 . 555 . . 124 PRO CB . 18006 1 647 . 1 1 60 60 PRO HB2 H 1 1.827 0.008 . 2 . 556 . . 124 PRO HB2 . 18006 1 648 . 1 1 60 60 PRO HB3 H 1 2.202 0.001 . 2 . 557 . . 124 PRO HB3 . 18006 1 649 . 1 1 60 60 PRO CG C 13 27.548 0.077 . 1 . 558 . . 124 PRO CG . 18006 1 650 . 1 1 60 60 PRO HG2 H 1 1.660 0.006 . 2 . 559 . . 124 PRO HG2 . 18006 1 651 . 1 1 60 60 PRO HG3 H 1 1.952 0.020 . 2 . 560 . . 124 PRO HG3 . 18006 1 652 . 1 1 60 60 PRO HD2 H 1 3.691 0.001 . 2 . 561 . . 124 PRO HD2 . 18006 1 653 . 1 1 60 60 PRO HD3 H 1 3.760 0.008 . 2 . 562 . . 124 PRO HD3 . 18006 1 654 . 1 1 61 61 VAL N N 15 118.654 0.005 . 1 . 563 . . 125 VAL N . 18006 1 655 . 1 1 61 61 VAL H H 1 8.518 0.020 . 1 . 564 . . 125 VAL H . 18006 1 656 . 1 1 61 61 VAL CA C 13 62.923 0.200 . 1 . 565 . . 125 VAL CA . 18006 1 657 . 1 1 61 61 VAL HA H 1 3.912 0.020 . 1 . 566 . . 125 VAL HA . 18006 1 658 . 1 1 61 61 VAL CB C 13 32.267 0.013 . 1 . 567 . . 125 VAL CB . 18006 1 659 . 1 1 61 61 VAL HB H 1 2.014 0.001 . 1 . 568 . . 125 VAL HB . 18006 1 660 . 1 1 61 61 VAL HG11 H 1 0.883 0.020 . 2 . 569 . . 125 VAL HG11 . 18006 1 661 . 1 1 61 61 VAL HG12 H 1 0.883 0.020 . 2 . 569 . . 125 VAL HG12 . 18006 1 662 . 1 1 61 61 VAL HG13 H 1 0.883 0.020 . 2 . 569 . . 125 VAL HG13 . 18006 1 663 . 1 1 61 61 VAL HG21 H 1 0.891 0.001 . 2 . 570 . . 125 VAL HG21 . 18006 1 664 . 1 1 61 61 VAL HG22 H 1 0.891 0.001 . 2 . 570 . . 125 VAL HG22 . 18006 1 665 . 1 1 61 61 VAL HG23 H 1 0.891 0.001 . 2 . 570 . . 125 VAL HG23 . 18006 1 666 . 1 1 61 61 VAL CG1 C 13 21.123 0.200 . 2 . 571 . . 125 VAL CG1 . 18006 1 667 . 1 1 61 61 VAL CG2 C 13 21.383 0.200 . 2 . 572 . . 125 VAL CG2 . 18006 1 668 . 1 1 62 62 GLU N N 15 124.334 0.016 . 1 . 573 . . 126 GLU N . 18006 1 669 . 1 1 62 62 GLU H H 1 8.390 0.020 . 1 . 574 . . 126 GLU H . 18006 1 670 . 1 1 62 62 GLU CA C 13 56.251 0.002 . 1 . 575 . . 126 GLU CA . 18006 1 671 . 1 1 62 62 GLU HA H 1 4.315 0.010 . 1 . 576 . . 126 GLU HA . 18006 1 672 . 1 1 62 62 GLU CB C 13 30.557 0.088 . 1 . 577 . . 126 GLU CB . 18006 1 673 . 1 1 62 62 GLU HB2 H 1 1.895 0.020 . 2 . 578 . . 126 GLU HB2 . 18006 1 674 . 1 1 62 62 GLU HB3 H 1 2.024 0.002 . 2 . 579 . . 126 GLU HB3 . 18006 1 675 . 1 1 62 62 GLU CG C 13 36.266 0.014 . 1 . 580 . . 126 GLU CG . 18006 1 676 . 1 1 62 62 GLU HG3 H 1 2.221 0.008 . 1 . 581 . . 126 GLU HG3 . 18006 1 677 . 1 1 62 62 GLU HG2 H 1 2.221 0.008 . 1 . 618 . . 126 GLU HG2 . 18006 1 678 . 1 1 63 63 GLU N N 15 122.895 0.007 . 1 . 582 . . 127 GLU N . 18006 1 679 . 1 1 63 63 GLU H H 1 8.430 0.020 . 1 . 583 . . 127 GLU H . 18006 1 680 . 1 1 63 63 GLU CA C 13 56.445 0.087 . 1 . 584 . . 127 GLU CA . 18006 1 681 . 1 1 63 63 GLU HA H 1 4.298 0.003 . 1 . 585 . . 127 GLU HA . 18006 1 682 . 1 1 63 63 GLU HB3 H 1 2.052 0.020 . 1 . 586 . . 127 GLU HB3 . 18006 1 683 . 1 1 63 63 GLU HG3 H 1 2.227 0.020 . 1 . 587 . . 127 GLU HG3 . 18006 1 684 . 1 1 63 63 GLU HB2 H 1 2.052 0.020 . 1 . 619 . . 127 GLU HB2 . 18006 1 685 . 1 1 63 63 GLU HG2 H 1 2.227 0.020 . 1 . 620 . . 127 GLU HG2 . 18006 1 686 . 1 1 64 64 GLY N N 15 116.411 0.034 . 1 . 588 . . 128 GLY N . 18006 1 687 . 1 1 64 64 GLY H H 1 8.052 0.016 . 1 . 589 . . 128 GLY H . 18006 1 688 . 1 1 64 64 GLY CA C 13 46.020 0.200 . 1 . 590 . . 128 GLY CA . 18006 1 689 . 1 1 64 64 GLY HA3 H 1 3.743 0.020 . 1 . 591 . . 128 GLY HA3 . 18006 1 690 . 1 1 64 64 GLY HA2 H 1 3.743 0.020 . 1 . 621 . . 128 GLY HA2 . 18006 1 691 . 2 2 1 1 2MR HA H 1 3.727 0.007 . 1 . 592 . . 1129 2MR HA . 18006 1 692 . 2 2 1 1 2MR HB2 H 1 1.872 0.017 . 1 . 593 . . 1129 2MR HB2 . 18006 1 693 . 2 2 1 1 2MR HG2 H 1 1.625 0.024 . 1 . 594 . . 1129 2MR HG2 . 18006 1 694 . 2 2 1 1 2MR HD2 H 1 3.034 0.021 . 1 . 595 . . 1129 2MR HD2 . 18006 1 695 . 2 2 1 1 2MR HE H 1 6.505 0.021 . 1 . 596 . . 1129 2MR HE . 18006 1 696 . 2 2 1 1 2MR HH1 H 1 6.277 0.002 . 1 . 597 . . 1129 2MR HH1 . 18006 1 697 . 2 2 1 1 2MR HQ11 H 1 2.515 0.020 . 1 . 598 . . 1129 2MR HQ11 . 18006 1 698 . 2 2 1 1 2MR HQ12 H 1 2.515 0.020 . 1 . 598 . . 1129 2MR HQ12 . 18006 1 699 . 2 2 1 1 2MR HQ13 H 1 2.515 0.020 . 1 . 598 . . 1129 2MR HQ13 . 18006 1 700 . 2 2 1 1 2MR HH2 H 1 6.281 0.020 . 1 . 599 . . 1129 2MR HH2 . 18006 1 701 . 2 2 1 1 2MR HQ21 H 1 2.515 0.020 . 1 . 600 . . 1129 2MR HQ21 . 18006 1 702 . 2 2 1 1 2MR HQ22 H 1 2.515 0.020 . 1 . 600 . . 1129 2MR HQ22 . 18006 1 703 . 2 2 1 1 2MR HQ23 H 1 2.515 0.020 . 1 . 600 . . 1129 2MR HQ23 . 18006 1 704 . 2 2 1 1 2MR HB3 H 1 1.872 0.017 . 1 . 622 . . 1129 2MR HB1 . 18006 1 705 . 2 2 1 1 2MR HD3 H 1 3.034 0.021 . 1 . 623 . . 1129 2MR HD1 . 18006 1 706 . 2 2 1 1 2MR HG3 H 1 1.625 0.024 . 1 . 624 . . 1129 2MR HG1 . 18006 1 stop_ save_