data_16846 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16846 _Entry.Title ; Central B domain of Rv0899 from Mycobacterium tuberculosis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-07 _Entry.Accession_date 2010-04-07 _Entry.Last_release_date 2010-05-10 _Entry.Original_release_date 2010-05-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'solution structure of Mycobacterium tuberculosis Rv0899 B domain' _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 Peter Teriete . . . 16846 2 Yong Yao . . . 16846 3 Adrian Kolodzik . . . 16846 4 Michael Niederweis . . . 16846 5 Francesca Marassi . M. . 16846 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16846 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BON domain' . 16846 'Membrane protein' . 16846 'mycobacterium tuberculosis' . 16846 OmpATb . 16846 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16846 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 536 16846 '15N chemical shifts' 126 16846 '1H chemical shifts' 818 16846 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-05-10 2010-04-07 original author . 16846 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16846 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20199110 _Citation.Full_citation . _Citation.Title 'Mycobacterium tuberculosis Rv0899 adopts a mixed alpha/beta-structure and does not form a transmembrane beta-barrel' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue 13 _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 2768 _Citation.Page_last 2777 _Citation.Year 2010 _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 Peter Teriete . . . 16846 1 2 Yong Yao . . . 16846 1 3 Adrian Kolodzik . . . 16846 1 4 Jinghua Yu . . . 16846 1 5 Houhui Song . M. . 16846 1 6 Michael Niederweis . . . 16846 1 7 Francesca Marassi . M. . 16846 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16846 _Assembly.ID 1 _Assembly.Name Rv0899 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 Rv0899 1 $Rv0899 A . yes native no no . . . 16846 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rv0899 _Entity.Sf_category entity _Entity.Sf_framecode Rv0899 _Entity.Entry_ID 16846 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Rv0899 _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 ; GASALSLSLLSISRSGNTVT LIGDFPDEAAKAALMTALNG LLAPGVNVIDQIHVDPVVRS LDFSSAEPVFTASVPIPDFG LKVERDTVTLTGTAPSSEHK DAVKRAATSTWPDMKIVNNI EVTGQAPPGPP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'residues 73 to 203' _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 131 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'central B domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16237 . "amino-terminal domain" . . . . . 100.00 254 100.00 100.00 3.39e-85 . . . . 16846 1 2 no BMRB 17863 . Rv0899 . . . . . 100.00 284 100.00 100.00 2.63e-84 . . . . 16846 1 3 no PDB 2KGS . "Solution Structure Of The Amino-Terminal Domain Of Ompatb, A Pore Forming Protein From Mycobacterium Tuberculosis" . . . . . 100.00 132 100.00 100.00 3.54e-86 . . . . 16846 1 4 no PDB 2KSM . "Central B Domain Of Rv0899 From Mycobacterium Tuberculosis" . . . . . 100.00 131 100.00 100.00 4.71e-86 . . . . 16846 1 5 no PDB 2L26 . "Rv0899 From Mycobacterium Tuberculosis Contains Two Separated Domains" . . . . . 100.00 284 100.00 100.00 2.63e-84 . . . . 16846 1 6 no DBJ BAH25212 . "putative outer membrane protein A [Mycobacterium bovis BCG str. Tokyo 172]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 7 no DBJ BAL64801 . "outer membrane protein A [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" . . . . . 100.00 320 100.00 100.00 1.13e-83 . . . . 16846 1 8 no DBJ BAQ04819 . "outer membrane protein A [Mycobacterium tuberculosis str. Kurono]" . . . . . 100.00 291 100.00 100.00 2.49e-84 . . . . 16846 1 9 no DBJ GAA44658 . "outer membrane protein A [Mycobacterium tuberculosis NCGM2209]" . . . . . 100.00 320 100.00 100.00 1.13e-83 . . . . 16846 1 10 no EMBL CAL70937 . "probable outer membrane protein A ompA [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 11 no EMBL CCC25980 . "outer membrane protein A OMPA [Mycobacterium africanum GM041182]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 12 no EMBL CCC43237 . "OUTER membrane protein A OMPA [Mycobacterium canettii CIPT 140010059]" . . . . . 100.00 326 99.24 100.00 5.24e-83 . . . . 16846 1 13 no EMBL CCC63509 . "probable outer membrane protein A ompA [Mycobacterium bovis BCG str. Moreau RDJ]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 14 no EMBL CCE36433 . "ompA [Mycobacterium tuberculosis UT205]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 15 no GB AAK45169 . "OmpA family protein [Mycobacterium tuberculosis CDC1551]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 16 no GB ABI54278 . "outer membrane protein A [Mycobacterium bovis]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 17 no GB ABQ72638 . "outer membrane protein A [Mycobacterium tuberculosis H37Ra]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 18 no GB ABR05261 . "outer membrane protein A ompA [Mycobacterium tuberculosis F11]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 19 no GB ACT26182 . "outer membrane protein A ompA [Mycobacterium tuberculosis KZN 1435]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 20 no REF NP_215414 . "peptidoglycan-binding protein ArfA [Mycobacterium tuberculosis H37Rv]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 21 no REF NP_854580 . "outer membrane protein OmpA [Mycobacterium bovis AF2122/97]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 22 no REF WP_003404684 . "MULTISPECIES: peptidoglycan-binding protein [Mycobacterium]" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 23 no REF WP_003915129 . "membrane protein [Mycobacterium tuberculosis]" . . . . . 100.00 320 100.00 100.00 1.13e-83 . . . . 16846 1 24 no REF WP_014000491 . "peptidoglycan-binding protein [Mycobacterium canettii]" . . . . . 100.00 326 99.24 100.00 5.24e-83 . . . . 16846 1 25 no SP A1KH31 . "RecName: Full=Peptidoglycan-binding protein ArfA; AltName: Full=Outer membrane protein A; Short=OmpATb; AltName: Full=Outer mem" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 26 no SP P65594 . "RecName: Full=Peptidoglycan-binding protein ArfA; AltName: Full=Outer membrane protein ArfA" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 27 no SP P9WIU4 . "RecName: Full=Peptidoglycan-binding protein ArfA; AltName: Full=Outer membrane porin A; AltName: Full=Outer membrane protein A;" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 1 28 no SP P9WIU5 . "RecName: Full=Peptidoglycan-binding protein ArfA; AltName: Full=Outer membrane porin A; AltName: Full=Outer membrane protein A;" . . . . . 100.00 326 100.00 100.00 8.56e-84 . . . . 16846 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 73 GLY . 16846 1 2 74 ALA . 16846 1 3 75 SER . 16846 1 4 76 ALA . 16846 1 5 77 LEU . 16846 1 6 78 SER . 16846 1 7 79 LEU . 16846 1 8 80 SER . 16846 1 9 81 LEU . 16846 1 10 82 LEU . 16846 1 11 83 SER . 16846 1 12 84 ILE . 16846 1 13 85 SER . 16846 1 14 86 ARG . 16846 1 15 87 SER . 16846 1 16 88 GLY . 16846 1 17 89 ASN . 16846 1 18 90 THR . 16846 1 19 91 VAL . 16846 1 20 92 THR . 16846 1 21 93 LEU . 16846 1 22 94 ILE . 16846 1 23 95 GLY . 16846 1 24 96 ASP . 16846 1 25 97 PHE . 16846 1 26 98 PRO . 16846 1 27 99 ASP . 16846 1 28 100 GLU . 16846 1 29 101 ALA . 16846 1 30 102 ALA . 16846 1 31 103 LYS . 16846 1 32 104 ALA . 16846 1 33 105 ALA . 16846 1 34 106 LEU . 16846 1 35 107 MET . 16846 1 36 108 THR . 16846 1 37 109 ALA . 16846 1 38 110 LEU . 16846 1 39 111 ASN . 16846 1 40 112 GLY . 16846 1 41 113 LEU . 16846 1 42 114 LEU . 16846 1 43 115 ALA . 16846 1 44 116 PRO . 16846 1 45 117 GLY . 16846 1 46 118 VAL . 16846 1 47 119 ASN . 16846 1 48 120 VAL . 16846 1 49 121 ILE . 16846 1 50 122 ASP . 16846 1 51 123 GLN . 16846 1 52 124 ILE . 16846 1 53 125 HIS . 16846 1 54 126 VAL . 16846 1 55 127 ASP . 16846 1 56 128 PRO . 16846 1 57 129 VAL . 16846 1 58 130 VAL . 16846 1 59 131 ARG . 16846 1 60 132 SER . 16846 1 61 133 LEU . 16846 1 62 134 ASP . 16846 1 63 135 PHE . 16846 1 64 136 SER . 16846 1 65 137 SER . 16846 1 66 138 ALA . 16846 1 67 139 GLU . 16846 1 68 140 PRO . 16846 1 69 141 VAL . 16846 1 70 142 PHE . 16846 1 71 143 THR . 16846 1 72 144 ALA . 16846 1 73 145 SER . 16846 1 74 146 VAL . 16846 1 75 147 PRO . 16846 1 76 148 ILE . 16846 1 77 149 PRO . 16846 1 78 150 ASP . 16846 1 79 151 PHE . 16846 1 80 152 GLY . 16846 1 81 153 LEU . 16846 1 82 154 LYS . 16846 1 83 155 VAL . 16846 1 84 156 GLU . 16846 1 85 157 ARG . 16846 1 86 158 ASP . 16846 1 87 159 THR . 16846 1 88 160 VAL . 16846 1 89 161 THR . 16846 1 90 162 LEU . 16846 1 91 163 THR . 16846 1 92 164 GLY . 16846 1 93 165 THR . 16846 1 94 166 ALA . 16846 1 95 167 PRO . 16846 1 96 168 SER . 16846 1 97 169 SER . 16846 1 98 170 GLU . 16846 1 99 171 HIS . 16846 1 100 172 LYS . 16846 1 101 173 ASP . 16846 1 102 174 ALA . 16846 1 103 175 VAL . 16846 1 104 176 LYS . 16846 1 105 177 ARG . 16846 1 106 178 ALA . 16846 1 107 179 ALA . 16846 1 108 180 THR . 16846 1 109 181 SER . 16846 1 110 182 THR . 16846 1 111 183 TRP . 16846 1 112 184 PRO . 16846 1 113 185 ASP . 16846 1 114 186 MET . 16846 1 115 187 LYS . 16846 1 116 188 ILE . 16846 1 117 189 VAL . 16846 1 118 190 ASN . 16846 1 119 191 ASN . 16846 1 120 192 ILE . 16846 1 121 193 GLU . 16846 1 122 194 VAL . 16846 1 123 195 THR . 16846 1 124 196 GLY . 16846 1 125 197 GLN . 16846 1 126 198 ALA . 16846 1 127 199 PRO . 16846 1 128 200 PRO . 16846 1 129 201 GLY . 16846 1 130 202 PRO . 16846 1 131 203 PRO . 16846 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 . GLY 1 1 16846 1 . ALA 2 2 16846 1 . SER 3 3 16846 1 . ALA 4 4 16846 1 . LEU 5 5 16846 1 . SER 6 6 16846 1 . LEU 7 7 16846 1 . SER 8 8 16846 1 . LEU 9 9 16846 1 . LEU 10 10 16846 1 . SER 11 11 16846 1 . ILE 12 12 16846 1 . SER 13 13 16846 1 . ARG 14 14 16846 1 . SER 15 15 16846 1 . GLY 16 16 16846 1 . ASN 17 17 16846 1 . THR 18 18 16846 1 . VAL 19 19 16846 1 . THR 20 20 16846 1 . LEU 21 21 16846 1 . ILE 22 22 16846 1 . GLY 23 23 16846 1 . ASP 24 24 16846 1 . PHE 25 25 16846 1 . PRO 26 26 16846 1 . ASP 27 27 16846 1 . GLU 28 28 16846 1 . ALA 29 29 16846 1 . ALA 30 30 16846 1 . LYS 31 31 16846 1 . ALA 32 32 16846 1 . ALA 33 33 16846 1 . LEU 34 34 16846 1 . MET 35 35 16846 1 . THR 36 36 16846 1 . ALA 37 37 16846 1 . LEU 38 38 16846 1 . ASN 39 39 16846 1 . GLY 40 40 16846 1 . LEU 41 41 16846 1 . LEU 42 42 16846 1 . ALA 43 43 16846 1 . PRO 44 44 16846 1 . GLY 45 45 16846 1 . VAL 46 46 16846 1 . ASN 47 47 16846 1 . VAL 48 48 16846 1 . ILE 49 49 16846 1 . ASP 50 50 16846 1 . GLN 51 51 16846 1 . ILE 52 52 16846 1 . HIS 53 53 16846 1 . VAL 54 54 16846 1 . ASP 55 55 16846 1 . PRO 56 56 16846 1 . VAL 57 57 16846 1 . VAL 58 58 16846 1 . ARG 59 59 16846 1 . SER 60 60 16846 1 . LEU 61 61 16846 1 . ASP 62 62 16846 1 . PHE 63 63 16846 1 . SER 64 64 16846 1 . SER 65 65 16846 1 . ALA 66 66 16846 1 . GLU 67 67 16846 1 . PRO 68 68 16846 1 . VAL 69 69 16846 1 . PHE 70 70 16846 1 . THR 71 71 16846 1 . ALA 72 72 16846 1 . SER 73 73 16846 1 . VAL 74 74 16846 1 . PRO 75 75 16846 1 . ILE 76 76 16846 1 . PRO 77 77 16846 1 . ASP 78 78 16846 1 . PHE 79 79 16846 1 . GLY 80 80 16846 1 . LEU 81 81 16846 1 . LYS 82 82 16846 1 . VAL 83 83 16846 1 . GLU 84 84 16846 1 . ARG 85 85 16846 1 . ASP 86 86 16846 1 . THR 87 87 16846 1 . VAL 88 88 16846 1 . THR 89 89 16846 1 . LEU 90 90 16846 1 . THR 91 91 16846 1 . GLY 92 92 16846 1 . THR 93 93 16846 1 . ALA 94 94 16846 1 . PRO 95 95 16846 1 . SER 96 96 16846 1 . SER 97 97 16846 1 . GLU 98 98 16846 1 . HIS 99 99 16846 1 . LYS 100 100 16846 1 . ASP 101 101 16846 1 . ALA 102 102 16846 1 . VAL 103 103 16846 1 . LYS 104 104 16846 1 . ARG 105 105 16846 1 . ALA 106 106 16846 1 . ALA 107 107 16846 1 . THR 108 108 16846 1 . SER 109 109 16846 1 . THR 110 110 16846 1 . TRP 111 111 16846 1 . PRO 112 112 16846 1 . ASP 113 113 16846 1 . MET 114 114 16846 1 . LYS 115 115 16846 1 . ILE 116 116 16846 1 . VAL 117 117 16846 1 . ASN 118 118 16846 1 . ASN 119 119 16846 1 . ILE 120 120 16846 1 . GLU 121 121 16846 1 . VAL 122 122 16846 1 . THR 123 123 16846 1 . GLY 124 124 16846 1 . GLN 125 125 16846 1 . ALA 126 126 16846 1 . PRO 127 127 16846 1 . PRO 128 128 16846 1 . GLY 129 129 16846 1 . PRO 130 130 16846 1 . PRO 131 131 16846 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16846 _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 $Rv0899 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis 'H37Rv NCTC 7416' . . . . . . . . . . . . . . . rv0899 . . . . 16846 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 16846 _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 $Rv0899 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli C41(DE3) . . . . . . . . . . . . . . . pET28b . . . . . . 16846 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NMR_sample _Sample.Sf_category sample _Sample.Sf_framecode NMR_sample _Sample.Entry_ID 16846 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Rv0899(73-220) in 5 mM phosphate, pH 7.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Rv0899(73-220) '[U-99% 15N]' . . 1 $Rv0899 . . 1.7 . . mM 0.1 . . . 16846 1 2 Rv0899(73-220) '[U-99% 13C; U-99% 15N]' . . 1 $Rv0899 . . 1 . . mM 0.1 . . . 16846 1 3 phosphate 'natural abundance' . . . . . . 5 . . mM . . . . 16846 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16846 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16846 1 stop_ save_ save_D2O_sample _Sample.Sf_category sample _Sample.Sf_framecode D2O_sample _Sample.Entry_ID 16846 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Rv0899(73-220) in 5 mM phosphate, pH 7.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 Rv0899(73-220) '[U-99% 13C; U-99% 15N]' . . 1 $Rv0899 . . 1 . . mM 0.1 . . . 16846 2 2 Rv0899(73-220) '[U-99% 15N]' . . 1 $Rv0899 . . 0.3 . . mM 0.1 . . . 16846 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16846 2 4 phosphate 'natural abundance' . . . . . . 5 . . mM . . . . 16846 2 stop_ save_ save_RDC_Pf1 _Sample.Sf_category sample _Sample.Sf_framecode RDC_Pf1 _Sample.Entry_ID 16846 _Sample.ID 3 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details 'Rv0899(73-220) in 15 mg/ml Pf1 phage, 5 mM phosphate, pH 7.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Rv0899(73-220) '[U-99% 15N]' . . 1 $Rv0899 . . 0.4 . . mM 0.1 . . . 16846 3 2 'Pf1 phage' 'natural abundance' . . . . . . 15 . . mg/ml . . . . 16846 3 3 phosphate 'natural abundance' . . . . . . 5 . . mM . . . . 16846 3 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16846 3 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16846 3 stop_ save_ save_RDC_fd _Sample.Sf_category sample _Sample.Sf_framecode RDC_fd _Sample.Entry_ID 16846 _Sample.ID 4 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details 'Rv0899(73-220) in 10 mg/ml fd phage, 5 mM phosphate, 200 mM KCl, pH 7.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Rv0899(73-220) '[U-99% 15N]' . . 1 $Rv0899 . . 0.4 . . mM 0.1 . . . 16846 4 2 'fd phage' 'natural abundance' . . . . . . 10 . . mg/ml . . . . 16846 4 3 phosphate 'natural abundance' . . . . . . 5 . . mM . . . . 16846 4 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16846 4 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16846 4 6 KCl 'natural abundance' . . . . . . 200 . . mM . . . . 16846 4 stop_ save_ save_RDC_stressed_gel _Sample.Sf_category sample _Sample.Sf_framecode RDC_stressed_gel _Sample.Entry_ID 16846 _Sample.ID 5 _Sample.Type gel _Sample.Sub_type . _Sample.Details 'Rv0899(73-220) in 4.5% compressed polyacrylamide gel, 5 mM phosphate, pH 7.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'Rv0899 73-220' '[U-99% 15N]' . . 1 $Rv0899 . . 0.4 . . mM 0.1 . . . 16846 5 2 'polyacrylamide gel' 'natural abundance' . . . . . . 4.5 . . % . . . . 16846 5 3 phosphate 'natural abundance' . . . . . . 5 . . mM . . . . 16846 5 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16846 5 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16846 5 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 16846 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.005 0.0005 M 16846 1 pH 7 0.05 pH 16846 1 pressure 1 . atm 16846 1 temperature 313 0.1 K 16846 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16846 _Software.ID 1 _Software.Name NMRPipe _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16846 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16846 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16846 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16846 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16846 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16846 _Software.ID 3 _Software.Name TALOS _Software.Version + _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 16846 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 16846 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16846 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version 2.24 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16846 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16846 4 stop_ save_ save_REDCAT _Software.Sf_category software _Software.Sf_framecode REDCAT _Software.Entry_ID 16846 _Software.ID 5 _Software.Name REDCAT _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Valafar and Prestegard' . . 16846 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'RDC analysis' 16846 5 stop_ save_ save_PyMOL _Software.Sf_category software _Software.Sf_framecode PyMOL _Software.Entry_ID 16846 _Software.ID 6 _Software.Name PyMol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID DeLano . . 16846 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure analysis' 16846 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16846 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16846 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16846 _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 . 600 'with cryoprobe' . . 16846 1 2 spectrometer_2 Bruker Avance . 800 . . . 16846 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 16846 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16846 1 2 IPAP no . . . . . . . . . . 3 $RDC_Pf1 anisotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16846 1 3 IPAP no . . . . . . . . . . 4 $RDC_fd anisotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16846 1 4 IPAP no . . . . . . . . . . 5 $RDC_stressed_gel anisotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16846 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16846 1 6 '3D HNCA' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16846 1 7 '3D HNCACB' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16846 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16846 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $D2O_sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16846 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16846 1 11 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16846 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16846 1 13 '3D HNCO' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16846 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 16846 _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 . . . . . . ppm . . . . . . . . . . . . . 16846 1 H 1 . . . . . . ppm . . . . . . . . . . . . . 16846 1 N 15 . . . . . . ppm . . . . . . . . . . . . . 16846 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16846 _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 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16846 1 2 IPAP . . . 16846 1 3 IPAP . . . 16846 1 4 IPAP . . . 16846 1 5 '2D 1H-13C HSQC' . . . 16846 1 6 '3D HNCA' . . . 16846 1 7 '3D HNCACB' . . . 16846 1 8 '3D C(CO)NH' . . . 16846 1 9 '3D HCCH-TOCSY' . . . 16846 1 10 '3D 1H-15N NOESY' . . . 16846 1 11 '3D 1H-15N TOCSY' . . . 16846 1 12 '3D 1H-13C NOESY' . . . 16846 1 13 '3D HNCO' . . . 16846 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 3 3 SER C C 13 175.213 0.000 1 1 . . . . 75 S C . 16846 1 2 . 1 1 3 3 SER CA C 13 58.403 0.016 3 1 . . . . 75 S CA . 16846 1 3 . 1 1 3 3 SER CB C 13 63.933 0.032 3 1 . . . . 75 S CB . 16846 1 4 . 1 1 4 4 ALA H H 1 8.238 0.002 5 1 . . . . 76 A HN . 16846 1 5 . 1 1 4 4 ALA HA H 1 4.287 0.000 3 1 . . . . 76 A HA . 16846 1 6 . 1 1 4 4 ALA HB1 H 1 1.347 0.009 2 . . . . . 76 A HB# . 16846 1 7 . 1 1 4 4 ALA HB2 H 1 1.347 0.009 2 . . . . . 76 A HB# . 16846 1 8 . 1 1 4 4 ALA HB3 H 1 1.347 0.009 2 . . . . . 76 A HB# . 16846 1 9 . 1 1 4 4 ALA C C 13 177.262 0.000 1 1 . . . . 76 A C . 16846 1 10 . 1 1 4 4 ALA CA C 13 52.463 0.120 8 1 . . . . 76 A CA . 16846 1 11 . 1 1 4 4 ALA CB C 13 19.293 0.127 6 1 . . . . 76 A CB . 16846 1 12 . 1 1 4 4 ALA N N 15 126.010 0.171 5 1 . . . . 76 A N . 16846 1 13 . 1 1 5 5 LEU H H 1 8.014 0.007 11 1 . . . . 77 L HN . 16846 1 14 . 1 1 5 5 LEU CA C 13 55.394 0.200 5 1 . . . . 77 L CA . 16846 1 15 . 1 1 5 5 LEU CB C 13 42.879 0.035 3 1 . . . . 77 L CB . 16846 1 16 . 1 1 5 5 LEU CD1 C 13 24.692 0.000 1 2 . . . . 77 L CD1 . 16846 1 17 . 1 1 5 5 LEU CD2 C 13 20.594 0.000 1 2 . . . . 77 L CD2 . 16846 1 18 . 1 1 5 5 LEU N N 15 121.480 0.114 11 1 . . . . 77 L N . 16846 1 19 . 1 1 6 6 SER H H 1 8.066 0.014 10 1 . . . . 78 S HN . 16846 1 20 . 1 1 6 6 SER HA H 1 4.605 0.000 1 1 . . . . 78 S HA . 16846 1 21 . 1 1 6 6 SER HB2 H 1 3.800 0.000 1 . . . . . 78 S HB# . 16846 1 22 . 1 1 6 6 SER HB3 H 1 3.800 0.000 1 . . . . . 78 S HB# . 16846 1 23 . 1 1 6 6 SER C C 13 173.777 0.000 1 1 . . . . 78 S C . 16846 1 24 . 1 1 6 6 SER CA C 13 57.278 0.107 5 1 . . . . 78 S CA . 16846 1 25 . 1 1 6 6 SER CB C 13 63.783 0.085 3 1 . . . . 78 S CB . 16846 1 26 . 1 1 6 6 SER N N 15 116.890 0.026 10 1 . . . . 78 S N . 16846 1 27 . 1 1 7 7 LEU H H 1 8.377 0.007 29 1 . . . . 79 L HN . 16846 1 28 . 1 1 7 7 LEU HA H 1 4.310 0.024 13 1 . . . . 79 L HA . 16846 1 29 . 1 1 7 7 LEU HB2 H 1 1.581 0.019 4 . . . . . 79 L HB# . 16846 1 30 . 1 1 7 7 LEU HB3 H 1 1.581 0.019 4 . . . . . 79 L HB# . 16846 1 31 . 1 1 7 7 LEU HD11 H 1 0.571 0.019 10 . . . . . 79 L HD1# . 16846 1 32 . 1 1 7 7 LEU HD12 H 1 0.571 0.019 10 . . . . . 79 L HD1# . 16846 1 33 . 1 1 7 7 LEU HD13 H 1 0.571 0.019 10 . . . . . 79 L HD1# . 16846 1 34 . 1 1 7 7 LEU HD21 H 1 0.604 0.038 3 . . . . . 79 L HD2# . 16846 1 35 . 1 1 7 7 LEU HD22 H 1 0.604 0.038 3 . . . . . 79 L HD2# . 16846 1 36 . 1 1 7 7 LEU HD23 H 1 0.604 0.038 3 . . . . . 79 L HD2# . 16846 1 37 . 1 1 7 7 LEU HG H 1 1.363 0.023 6 1 . . . . 79 L HG . 16846 1 38 . 1 1 7 7 LEU C C 13 178.126 0.000 1 1 . . . . 79 L C . 16846 1 39 . 1 1 7 7 LEU CA C 13 54.199 0.720 13 1 . . . . 79 L CA . 16846 1 40 . 1 1 7 7 LEU CB C 13 42.682 0.104 4 1 . . . . 79 L CB . 16846 1 41 . 1 1 7 7 LEU CD1 C 13 22.686 0.036 7 2 . . . . 79 L CD1 . 16846 1 42 . 1 1 7 7 LEU CD2 C 13 23.126 0.000 1 2 . . . . 79 L CD2 . 16846 1 43 . 1 1 7 7 LEU CG C 13 26.228 0.000 1 1 . . . . 79 L CG . 16846 1 44 . 1 1 7 7 LEU N N 15 124.027 0.048 27 1 . . . . 79 L N . 16846 1 45 . 1 1 8 8 SER H H 1 8.641 0.016 37 1 . . . . 80 S HN . 16846 1 46 . 1 1 8 8 SER HA H 1 4.232 0.014 17 1 . . . . 80 S HA . 16846 1 47 . 1 1 8 8 SER HB2 H 1 3.930 0.022 21 . . . . . 80 S HB# . 16846 1 48 . 1 1 8 8 SER HB3 H 1 3.930 0.022 21 . . . . . 80 S HB# . 16846 1 49 . 1 1 8 8 SER C C 13 172.590 0.000 1 1 . . . . 80 S C . 16846 1 50 . 1 1 8 8 SER CA C 13 59.138 0.098 15 1 . . . . 80 S CA . 16846 1 51 . 1 1 8 8 SER CB C 13 64.487 0.067 15 1 . . . . 80 S CB . 16846 1 52 . 1 1 8 8 SER N N 15 118.877 0.068 32 1 . . . . 80 S N . 16846 1 53 . 1 1 9 9 LEU H H 1 7.913 0.013 36 1 . . . . 81 L HN . 16846 1 54 . 1 1 9 9 LEU HA H 1 4.774 0.007 19 1 . . . . 81 L HA . 16846 1 55 . 1 1 9 9 LEU HB2 H 1 1.605 0.009 12 . . . . . 81 L HB# . 16846 1 56 . 1 1 9 9 LEU HB3 H 1 1.605 0.009 12 . . . . . 81 L HB# . 16846 1 57 . 1 1 9 9 LEU HD11 H 1 0.877 0.024 10 . . . . . 81 L HD# . 16846 1 58 . 1 1 9 9 LEU HD12 H 1 0.877 0.024 10 . . . . . 81 L HD# . 16846 1 59 . 1 1 9 9 LEU HD13 H 1 0.877 0.024 10 . . . . . 81 L HD# . 16846 1 60 . 1 1 9 9 LEU HD21 H 1 0.877 0.024 10 . . . . . 81 L HD# . 16846 1 61 . 1 1 9 9 LEU HD22 H 1 0.877 0.024 10 . . . . . 81 L HD# . 16846 1 62 . 1 1 9 9 LEU HD23 H 1 0.877 0.024 10 . . . . . 81 L HD# . 16846 1 63 . 1 1 9 9 LEU HG H 1 1.581 0.016 7 1 . . . . 81 L HG . 16846 1 64 . 1 1 9 9 LEU C C 13 177.475 0.015 2 1 . . . . 81 L C . 16846 1 65 . 1 1 9 9 LEU CA C 13 55.641 0.085 18 1 . . . . 81 L CA . 16846 1 66 . 1 1 9 9 LEU CB C 13 42.658 0.036 10 1 . . . . 81 L CB . 16846 1 67 . 1 1 9 9 LEU CD1 C 13 24.175 0.171 4 2 . . . . 81 L CD1 . 16846 1 68 . 1 1 9 9 LEU CD2 C 13 24.853 0.000 1 2 . . . . 81 L CD2 . 16846 1 69 . 1 1 9 9 LEU CG C 13 27.448 0.045 5 1 . . . . 81 L CG . 16846 1 70 . 1 1 9 9 LEU N N 15 121.816 0.048 28 1 . . . . 81 L N . 16846 1 71 . 1 1 10 10 LEU H H 1 8.210 0.015 38 1 . . . . 82 L HN . 16846 1 72 . 1 1 10 10 LEU HA H 1 5.017 0.016 9 1 . . . . 82 L HA . 16846 1 73 . 1 1 10 10 LEU HB2 H 1 1.797 0.002 4 . . . . . 82 L HB1 . 16846 1 74 . 1 1 10 10 LEU HB3 H 1 1.547 0.014 7 2 . . . . 82 L HB2 . 16846 1 75 . 1 1 10 10 LEU HD11 H 1 0.849 0.017 10 . . . . . 82 L HD1# . 16846 1 76 . 1 1 10 10 LEU HD12 H 1 0.849 0.017 10 . . . . . 82 L HD1# . 16846 1 77 . 1 1 10 10 LEU HD13 H 1 0.849 0.017 10 . . . . . 82 L HD1# . 16846 1 78 . 1 1 10 10 LEU HG H 1 0.751 0.005 7 1 . . . . 82 L HG . 16846 1 79 . 1 1 10 10 LEU C C 13 175.385 0.000 1 1 . . . . 82 L C . 16846 1 80 . 1 1 10 10 LEU CA C 13 54.369 0.099 10 1 . . . . 82 L CA . 16846 1 81 . 1 1 10 10 LEU CB C 13 45.315 0.087 9 1 . . . . 82 L CB . 16846 1 82 . 1 1 10 10 LEU CD1 C 13 24.633 0.336 2 2 . . . . 82 L CD1 . 16846 1 83 . 1 1 10 10 LEU CD2 C 13 23.711 0.000 1 2 . . . . 82 L CD2 . 16846 1 84 . 1 1 10 10 LEU CG C 13 26.437 0.192 6 1 . . . . 82 L CG . 16846 1 85 . 1 1 10 10 LEU N N 15 126.683 0.115 29 1 . . . . 82 L N . 16846 1 86 . 1 1 11 11 SER H H 1 9.371 0.013 37 1 . . . . 83 S HN . 16846 1 87 . 1 1 11 11 SER HA H 1 5.297 0.015 15 1 . . . . 83 S HA . 16846 1 88 . 1 1 11 11 SER HB2 H 1 3.622 0.016 19 . . . . . 83 S HB# . 16846 1 89 . 1 1 11 11 SER HB3 H 1 3.622 0.016 19 . . . . . 83 S HB# . 16846 1 90 . 1 1 11 11 SER C C 13 172.682 0.000 1 1 . . . . 83 S C . 16846 1 91 . 1 1 11 11 SER CA C 13 56.923 0.090 13 1 . . . . 83 S CA . 16846 1 92 . 1 1 11 11 SER CB C 13 65.155 0.051 11 1 . . . . 83 S CB . 16846 1 93 . 1 1 11 11 SER N N 15 119.453 0.045 31 1 . . . . 83 S N . 16846 1 94 . 1 1 12 12 ILE H H 1 9.097 0.014 41 1 . . . . 84 I HN . 16846 1 95 . 1 1 12 12 ILE HA H 1 4.875 0.017 22 1 . . . . 84 I HA . 16846 1 96 . 1 1 12 12 ILE HB H 1 1.918 0.010 24 1 . . . . 84 I HB . 16846 1 97 . 1 1 12 12 ILE HD11 H 1 0.930 0.019 20 . . . . . 84 I HD1# . 16846 1 98 . 1 1 12 12 ILE HD12 H 1 0.930 0.019 20 . . . . . 84 I HD1# . 16846 1 99 . 1 1 12 12 ILE HD13 H 1 0.930 0.019 20 . . . . . 84 I HD1# . 16846 1 100 . 1 1 12 12 ILE HG12 H 1 1.556 0.038 9 . . . . . 84 I HG11 . 16846 1 101 . 1 1 12 12 ILE HG13 H 1 1.012 0.023 6 2 . . . . 84 I HG12 . 16846 1 102 . 1 1 12 12 ILE HG21 H 1 0.743 0.014 25 . . . . . 84 I HG2# . 16846 1 103 . 1 1 12 12 ILE HG22 H 1 0.743 0.014 25 . . . . . 84 I HG2# . 16846 1 104 . 1 1 12 12 ILE HG23 H 1 0.743 0.014 25 . . . . . 84 I HG2# . 16846 1 105 . 1 1 12 12 ILE C C 13 175.683 0.000 1 1 . . . . 84 I C . 16846 1 106 . 1 1 12 12 ILE CA C 13 60.246 0.115 14 1 . . . . 84 I CA . 16846 1 107 . 1 1 12 12 ILE CB C 13 41.190 0.080 17 1 . . . . 84 I CB . 16846 1 108 . 1 1 12 12 ILE CD1 C 13 16.142 0.105 15 1 . . . . 84 I CD1 . 16846 1 109 . 1 1 12 12 ILE CG1 C 13 27.604 0.000 1 1 . . . . 84 I CG1 . 16846 1 110 . 1 1 12 12 ILE CG2 C 13 16.499 0.080 16 1 . . . . 84 I CG2 . 16846 1 111 . 1 1 12 12 ILE N N 15 127.091 0.086 32 1 . . . . 84 I N . 16846 1 112 . 1 1 13 13 SER H H 1 8.576 0.008 41 1 . . . . 85 S HN . 16846 1 113 . 1 1 13 13 SER HA H 1 5.200 0.040 18 1 . . . . 85 S HA . 16846 1 114 . 1 1 13 13 SER HB2 H 1 3.673 0.018 15 . . . . . 85 S HB# . 16846 1 115 . 1 1 13 13 SER HB3 H 1 3.673 0.018 15 . . . . . 85 S HB# . 16846 1 116 . 1 1 13 13 SER C C 13 172.974 0.016 2 1 . . . . 85 S C . 16846 1 117 . 1 1 13 13 SER CA C 13 56.888 0.138 16 1 . . . . 85 S CA . 16846 1 118 . 1 1 13 13 SER CB C 13 65.291 0.142 11 1 . . . . 85 S CB . 16846 1 119 . 1 1 13 13 SER N N 15 119.750 0.077 33 1 . . . . 85 S N . 16846 1 120 . 1 1 14 14 ARG H H 1 9.036 0.008 5 1 . . . . 86 R HN . 16846 1 121 . 1 1 14 14 ARG HA H 1 5.042 0.011 22 1 . . . . 86 R HA . 16846 1 122 . 1 1 14 14 ARG HB2 H 1 1.706 0.022 12 . . . . . 86 R HB1 . 16846 1 123 . 1 1 14 14 ARG HB3 H 1 2.326 0.020 10 2 . . . . 86 R HB2 . 16846 1 124 . 1 1 14 14 ARG HD2 H 1 2.327 0.007 3 . . . . . 86 R HD# . 16846 1 125 . 1 1 14 14 ARG HD3 H 1 2.327 0.007 3 . . . . . 86 R HD# . 16846 1 126 . 1 1 14 14 ARG HG2 H 1 1.707 0.000 2 . . . . . 86 R HG1 . 16846 1 127 . 1 1 14 14 ARG C C 13 175.015 0.033 2 1 . . . . 86 R C . 16846 1 128 . 1 1 14 14 ARG CA C 13 55.109 0.134 20 1 . . . . 86 R CA . 16846 1 129 . 1 1 14 14 ARG CB C 13 33.923 0.187 16 1 . . . . 86 R CB . 16846 1 130 . 1 1 14 14 ARG CD C 13 45.311 0.029 2 1 . . . . 86 R CD . 16846 1 131 . 1 1 14 14 ARG CG C 13 26.842 0.051 4 1 . . . . 86 R CG . 16846 1 132 . 1 1 14 14 ARG N N 15 129.089 0.052 25 1 . . . . 86 R N . 16846 1 133 . 1 1 15 15 SER H H 1 8.455 0.013 3 1 . . . . 87 S HN . 16846 1 134 . 1 1 15 15 SER HA H 1 4.740 0.010 6 1 . . . . 87 S HA . 16846 1 135 . 1 1 15 15 SER HB2 H 1 3.687 0.015 11 . . . . . 87 S HB# . 16846 1 136 . 1 1 15 15 SER HB3 H 1 3.687 0.015 11 . . . . . 87 S HB# . 16846 1 137 . 1 1 15 15 SER CA C 13 56.665 0.158 6 1 . . . . 87 S CA . 16846 1 138 . 1 1 15 15 SER CB C 13 63.642 0.073 7 1 . . . . 87 S CB . 16846 1 139 . 1 1 15 15 SER N N 15 118.677 0.088 26 1 . . . . 87 S N . 16846 1 140 . 1 1 17 17 ASN HA H 1 4.968 0.019 6 1 . . . . 89 N HA . 16846 1 141 . 1 1 17 17 ASN HB2 H 1 2.943 0.034 5 . . . . . 89 N HB# . 16846 1 142 . 1 1 17 17 ASN HB3 H 1 2.943 0.034 5 . . . . . 89 N HB# . 16846 1 143 . 1 1 17 17 ASN HD21 H 1 6.922 0.000 2 2 . . . . 89 N HD21 . 16846 1 144 . 1 1 17 17 ASN HD22 H 1 6.617 0.000 2 2 . . . . 89 N HD22 . 16846 1 145 . 1 1 17 17 ASN C C 13 173.728 0.036 2 1 . . . . 89 N C . 16846 1 146 . 1 1 17 17 ASN CA C 13 53.045 0.275 9 1 . . . . 89 N CA . 16846 1 147 . 1 1 17 17 ASN CB C 13 38.664 0.059 8 1 . . . . 89 N CB . 16846 1 148 . 1 1 17 17 ASN CG C 13 176.334 0.000 1 1 . . . . 89 N CG . 16846 1 149 . 1 1 17 17 ASN ND2 N 15 109.079 0.002 4 1 . . . . 89 N ND2 . 16846 1 150 . 1 1 18 18 THR H H 1 8.005 0.023 32 1 . . . . 90 T HN . 16846 1 151 . 1 1 18 18 THR HA H 1 5.384 0.021 21 1 . . . . 90 T HA . 16846 1 152 . 1 1 18 18 THR HB H 1 4.028 0.009 7 1 . . . . 90 T HB . 16846 1 153 . 1 1 18 18 THR HG21 H 1 1.133 0.014 21 . . . . . 90 T HG2# . 16846 1 154 . 1 1 18 18 THR HG22 H 1 1.133 0.014 21 . . . . . 90 T HG2# . 16846 1 155 . 1 1 18 18 THR HG23 H 1 1.133 0.014 21 . . . . . 90 T HG2# . 16846 1 156 . 1 1 18 18 THR C C 13 176.224 0.007 2 1 . . . . 90 T C . 16846 1 157 . 1 1 18 18 THR CA C 13 61.716 0.250 13 1 . . . . 90 T CA . 16846 1 158 . 1 1 18 18 THR CB C 13 72.067 0.170 17 1 . . . . 90 T CB . 16846 1 159 . 1 1 18 18 THR CG2 C 13 21.816 0.214 8 1 . . . . 90 T CG2 . 16846 1 160 . 1 1 18 18 THR N N 15 114.387 0.063 26 1 . . . . 90 T N . 16846 1 161 . 1 1 19 19 VAL H H 1 8.824 0.022 37 1 . . . . 91 V HN . 16846 1 162 . 1 1 19 19 VAL HA H 1 4.798 0.028 24 1 . . . . 91 V HA . 16846 1 163 . 1 1 19 19 VAL HB H 1 1.733 0.010 17 1 . . . . 91 V HB . 16846 1 164 . 1 1 19 19 VAL HG11 H 1 0.743 0.019 19 . . . . . 91 V HG# . 16846 1 165 . 1 1 19 19 VAL HG12 H 1 0.743 0.019 19 . . . . . 91 V HG# . 16846 1 166 . 1 1 19 19 VAL HG13 H 1 0.743 0.019 19 . . . . . 91 V HG# . 16846 1 167 . 1 1 19 19 VAL HG21 H 1 0.743 0.019 19 . . . . . 91 V HG# . 16846 1 168 . 1 1 19 19 VAL HG22 H 1 0.743 0.019 19 . . . . . 91 V HG# . 16846 1 169 . 1 1 19 19 VAL HG23 H 1 0.743 0.019 19 . . . . . 91 V HG# . 16846 1 170 . 1 1 19 19 VAL C C 13 173.834 0.004 2 1 . . . . 91 V C . 16846 1 171 . 1 1 19 19 VAL CA C 13 61.323 0.168 18 1 . . . . 91 V CA . 16846 1 172 . 1 1 19 19 VAL CB C 13 34.553 0.070 14 1 . . . . 91 V CB . 16846 1 173 . 1 1 19 19 VAL CG1 C 13 20.781 0.074 11 2 . . . . 91 V CG1 . 16846 1 174 . 1 1 19 19 VAL CG2 C 13 21.424 0.088 5 2 . . . . 91 V CG2 . 16846 1 175 . 1 1 19 19 VAL N N 15 127.241 0.045 29 1 . . . . 91 V N . 16846 1 176 . 1 1 20 20 THR H H 1 9.008 0.006 2 1 . . . . 92 T HN . 16846 1 177 . 1 1 20 20 THR HA H 1 4.905 0.019 23 1 . . . . 92 T HA . 16846 1 178 . 1 1 20 20 THR HB H 1 3.873 0.015 20 1 . . . . 92 T HB . 16846 1 179 . 1 1 20 20 THR HG21 H 1 1.080 0.021 19 . . . . . 92 T HG2# . 16846 1 180 . 1 1 20 20 THR HG22 H 1 1.080 0.021 19 . . . . . 92 T HG2# . 16846 1 181 . 1 1 20 20 THR HG23 H 1 1.080 0.021 19 . . . . . 92 T HG2# . 16846 1 182 . 1 1 20 20 THR C C 13 173.871 0.000 1 1 . . . . 92 T C . 16846 1 183 . 1 1 20 20 THR CA C 13 62.794 0.107 17 1 . . . . 92 T CA . 16846 1 184 . 1 1 20 20 THR CB C 13 69.630 0.084 13 1 . . . . 92 T CB . 16846 1 185 . 1 1 20 20 THR CG2 C 13 20.894 0.045 10 1 . . . . 92 T CG2 . 16846 1 186 . 1 1 20 20 THR N N 15 124.213 0.051 24 1 . . . . 92 T N . 16846 1 187 . 1 1 21 21 LEU H H 1 8.743 0.013 47 1 . . . . 93 L HN . 16846 1 188 . 1 1 21 21 LEU HA H 1 5.011 0.016 18 1 . . . . 93 L HA . 16846 1 189 . 1 1 21 21 LEU HB2 H 1 1.983 0.015 20 . . . . . 93 L HB1 . 16846 1 190 . 1 1 21 21 LEU HB3 H 1 1.138 0.024 21 2 . . . . 93 L HB2 . 16846 1 191 . 1 1 21 21 LEU HD11 H 1 0.664 0.000 1 . . . . . 93 L HD# . 16846 1 192 . 1 1 21 21 LEU HD12 H 1 0.664 0.000 1 . . . . . 93 L HD# . 16846 1 193 . 1 1 21 21 LEU HD13 H 1 0.664 0.000 1 . . . . . 93 L HD# . 16846 1 194 . 1 1 21 21 LEU HD21 H 1 0.664 0.000 1 . . . . . 93 L HD# . 16846 1 195 . 1 1 21 21 LEU HD22 H 1 0.664 0.000 1 . . . . . 93 L HD# . 16846 1 196 . 1 1 21 21 LEU HD23 H 1 0.664 0.000 1 . . . . . 93 L HD# . 16846 1 197 . 1 1 21 21 LEU HG H 1 1.495 0.009 10 1 . . . . 93 L HG . 16846 1 198 . 1 1 21 21 LEU C C 13 174.134 0.000 1 1 . . . . 93 L C . 16846 1 199 . 1 1 21 21 LEU CA C 13 53.294 0.143 17 1 . . . . 93 L CA . 16846 1 200 . 1 1 21 21 LEU CB C 13 43.926 0.065 27 1 . . . . 93 L CB . 16846 1 201 . 1 1 21 21 LEU CD1 C 13 25.877 0.000 1 2 . . . . 93 L CD1 . 16846 1 202 . 1 1 21 21 LEU CD2 C 13 26.199 0.000 1 2 . . . . 93 L CD2 . 16846 1 203 . 1 1 21 21 LEU CG C 13 26.610 0.000 3 1 . . . . 93 L CG . 16846 1 204 . 1 1 21 21 LEU N N 15 128.422 0.060 37 1 . . . . 93 L N . 16846 1 205 . 1 1 22 22 ILE H H 1 8.705 0.007 46 1 . . . . 94 I HN . 16846 1 206 . 1 1 22 22 ILE HA H 1 4.180 0.015 22 1 . . . . 94 I HA . 16846 1 207 . 1 1 22 22 ILE HB H 1 1.645 0.017 16 1 . . . . 94 I HB . 16846 1 208 . 1 1 22 22 ILE HD11 H 1 0.738 0.022 20 . . . . . 94 I HD1# . 16846 1 209 . 1 1 22 22 ILE HD12 H 1 0.738 0.022 20 . . . . . 94 I HD1# . 16846 1 210 . 1 1 22 22 ILE HD13 H 1 0.738 0.022 20 . . . . . 94 I HD1# . 16846 1 211 . 1 1 22 22 ILE HG12 H 1 1.347 0.020 7 . . . . . 94 I HG11 . 16846 1 212 . 1 1 22 22 ILE HG13 H 1 0.938 0.002 3 2 . . . . 94 I HG12 . 16846 1 213 . 1 1 22 22 ILE HG21 H 1 0.839 0.018 17 . . . . . 94 I HG2# . 16846 1 214 . 1 1 22 22 ILE HG22 H 1 0.839 0.018 17 . . . . . 94 I HG2# . 16846 1 215 . 1 1 22 22 ILE HG23 H 1 0.839 0.018 17 . . . . . 94 I HG2# . 16846 1 216 . 1 1 22 22 ILE C C 13 174.504 0.000 1 1 . . . . 94 I C . 16846 1 217 . 1 1 22 22 ILE CA C 13 60.514 0.111 17 1 . . . . 94 I CA . 16846 1 218 . 1 1 22 22 ILE CB C 13 42.149 0.055 9 1 . . . . 94 I CB . 16846 1 219 . 1 1 22 22 ILE CD1 C 13 13.776 0.024 13 1 . . . . 94 I CD1 . 16846 1 220 . 1 1 22 22 ILE CG1 C 13 27.633 0.000 1 1 . . . . 94 I CG1 . 16846 1 221 . 1 1 22 22 ILE CG2 C 13 17.062 0.002 8 1 . . . . 94 I CG2 . 16846 1 222 . 1 1 22 22 ILE N N 15 122.046 0.039 38 1 . . . . 94 I N . 16846 1 223 . 1 1 23 23 GLY H H 1 7.603 0.012 31 1 . . . . 95 G HN . 16846 1 224 . 1 1 23 23 GLY HA2 H 1 4.604 0.014 9 . . . . . 95 G HA1 . 16846 1 225 . 1 1 23 23 GLY HA3 H 1 3.829 0.016 11 2 . . . . 95 G HA2 . 16846 1 226 . 1 1 23 23 GLY C C 13 171.029 0.000 1 1 . . . . 95 G C . 16846 1 227 . 1 1 23 23 GLY CA C 13 44.854 0.113 13 1 . . . . 95 G CA . 16846 1 228 . 1 1 23 23 GLY N N 15 113.360 0.126 27 1 . . . . 95 G N . 16846 1 229 . 1 1 24 24 ASP H H 1 7.619 0.019 23 1 . . . . 96 D HN . 16846 1 230 . 1 1 24 24 ASP HA H 1 5.987 0.023 21 1 . . . . 96 D HA . 16846 1 231 . 1 1 24 24 ASP HB2 H 1 2.398 0.014 14 . . . . . 96 D HB# . 16846 1 232 . 1 1 24 24 ASP HB3 H 1 2.398 0.014 14 . . . . . 96 D HB# . 16846 1 233 . 1 1 24 24 ASP C C 13 174.645 0.000 1 1 . . . . 96 D C . 16846 1 234 . 1 1 24 24 ASP CA C 13 53.072 0.096 14 1 . . . . 96 D CA . 16846 1 235 . 1 1 24 24 ASP CB C 13 44.863 0.124 9 1 . . . . 96 D CB . 16846 1 236 . 1 1 24 24 ASP N N 15 117.475 0.046 20 1 . . . . 96 D N . 16846 1 237 . 1 1 25 25 PHE H H 1 8.796 0.020 39 1 . . . . 97 F HN . 16846 1 238 . 1 1 25 25 PHE HA H 1 5.090 0.024 12 1 . . . . 97 F HA . 16846 1 239 . 1 1 25 25 PHE HB2 H 1 3.115 0.012 21 . . . . . 97 F HB1 . 16846 1 240 . 1 1 25 25 PHE HB3 H 1 2.516 0.010 19 2 . . . . 97 F HB2 . 16846 1 241 . 1 1 25 25 PHE HD1 H 1 6.911 0.009 5 . . . . . 97 F HD# . 16846 1 242 . 1 1 25 25 PHE HD2 H 1 6.911 0.009 5 . . . . . 97 F HD# . 16846 1 243 . 1 1 25 25 PHE HE1 H 1 7.249 0.005 5 . . . . . 97 F HE# . 16846 1 244 . 1 1 25 25 PHE HE2 H 1 7.249 0.005 5 . . . . . 97 F HE# . 16846 1 245 . 1 1 25 25 PHE CA C 13 54.508 0.136 7 1 . . . . 97 F CA . 16846 1 246 . 1 1 25 25 PHE CB C 13 44.043 0.089 23 1 . . . . 97 F CB . 16846 1 247 . 1 1 25 25 PHE CE1 C 13 132.490 0.000 2 . . . . . 97 F CE# . 16846 1 248 . 1 1 25 25 PHE CE2 C 13 132.490 0.000 2 . . . . . 97 F CE# . 16846 1 249 . 1 1 25 25 PHE N N 15 119.553 0.105 29 1 . . . . 97 F N . 16846 1 250 . 1 1 26 26 PRO HA H 1 5.034 0.013 11 1 . . . . 98 P HA . 16846 1 251 . 1 1 26 26 PRO HB2 H 1 2.284 0.244 4 . . . . . 98 P HB# . 16846 1 252 . 1 1 26 26 PRO HB3 H 1 2.284 0.244 4 . . . . . 98 P HB# . 16846 1 253 . 1 1 26 26 PRO HD2 H 1 3.649 0.021 8 . . . . . 98 P HD# . 16846 1 254 . 1 1 26 26 PRO HD3 H 1 3.649 0.021 8 . . . . . 98 P HD# . 16846 1 255 . 1 1 26 26 PRO C C 13 176.204 0.000 1 1 . . . . 98 P C . 16846 1 256 . 1 1 26 26 PRO CA C 13 63.543 0.187 8 1 . . . . 98 P CA . 16846 1 257 . 1 1 26 26 PRO CB C 13 31.894 0.269 3 1 . . . . 98 P CB . 16846 1 258 . 1 1 26 26 PRO CD C 13 50.709 0.005 2 1 . . . . 98 P CD . 16846 1 259 . 1 1 26 26 PRO CG C 13 27.285 0.125 2 1 . . . . 98 P CG . 16846 1 260 . 1 1 27 27 ASP H H 1 6.936 0.007 38 1 . . . . 99 D HN . 16846 1 261 . 1 1 27 27 ASP HA H 1 4.449 0.035 17 1 . . . . 99 D HA . 16846 1 262 . 1 1 27 27 ASP HB2 H 1 2.969 0.016 14 . . . . . 99 D HB# . 16846 1 263 . 1 1 27 27 ASP HB3 H 1 2.969 0.016 14 . . . . . 99 D HB# . 16846 1 264 . 1 1 27 27 ASP C C 13 175.280 0.000 1 1 . . . . 99 D C . 16846 1 265 . 1 1 27 27 ASP CA C 13 52.767 0.089 12 1 . . . . 99 D CA . 16846 1 266 . 1 1 27 27 ASP CB C 13 42.357 0.113 11 1 . . . . 99 D CB . 16846 1 267 . 1 1 27 27 ASP N N 15 109.820 0.044 34 1 . . . . 99 D N . 16846 1 268 . 1 1 28 28 GLU H H 1 8.645 0.009 35 1 . . . . 100 E HN . 16846 1 269 . 1 1 28 28 GLU HA H 1 3.904 0.017 23 1 . . . . 100 E HA . 16846 1 270 . 1 1 28 28 GLU HB2 H 1 2.013 0.000 1 . . . . . 100 E HB# . 16846 1 271 . 1 1 28 28 GLU HB3 H 1 2.013 0.000 1 . . . . . 100 E HB# . 16846 1 272 . 1 1 28 28 GLU HG2 H 1 2.359 0.011 13 . . . . . 100 E HG1 . 16846 1 273 . 1 1 28 28 GLU HG3 H 1 2.293 0.008 17 2 . . . . 100 E HG2 . 16846 1 274 . 1 1 28 28 GLU C C 13 179.019 0.000 1 1 . . . . 100 E C . 16846 1 275 . 1 1 28 28 GLU CA C 13 59.096 0.114 17 1 . . . . 100 E CA . 16846 1 276 . 1 1 28 28 GLU CB C 13 29.207 0.207 19 1 . . . . 100 E CB . 16846 1 277 . 1 1 28 28 GLU CG C 13 36.289 0.030 14 1 . . . . 100 E CG . 16846 1 278 . 1 1 28 28 GLU N N 15 117.759 0.049 30 1 . . . . 100 E N . 16846 1 279 . 1 1 29 29 ALA H H 1 8.273 0.009 39 1 . . . . 101 A HN . 16846 1 280 . 1 1 29 29 ALA HA H 1 4.129 0.013 12 1 . . . . 101 A HA . 16846 1 281 . 1 1 29 29 ALA HB1 H 1 1.438 0.024 12 . . . . . 101 A HB# . 16846 1 282 . 1 1 29 29 ALA HB2 H 1 1.438 0.024 12 . . . . . 101 A HB# . 16846 1 283 . 1 1 29 29 ALA HB3 H 1 1.438 0.024 12 . . . . . 101 A HB# . 16846 1 284 . 1 1 29 29 ALA C C 13 180.665 0.000 1 1 . . . . 101 A C . 16846 1 285 . 1 1 29 29 ALA CA C 13 55.176 0.106 9 1 . . . . 101 A CA . 16846 1 286 . 1 1 29 29 ALA CB C 13 17.659 0.169 8 1 . . . . 101 A CB . 16846 1 287 . 1 1 29 29 ALA N N 15 125.357 0.050 33 1 . . . . 101 A N . 16846 1 288 . 1 1 30 30 ALA H H 1 8.564 0.013 33 1 . . . . 102 A HN . 16846 1 289 . 1 1 30 30 ALA HA H 1 4.122 0.011 5 1 . . . . 102 A HA . 16846 1 290 . 1 1 30 30 ALA HB1 H 1 1.482 0.014 16 . . . . . 102 A HB# . 16846 1 291 . 1 1 30 30 ALA HB2 H 1 1.482 0.014 16 . . . . . 102 A HB# . 16846 1 292 . 1 1 30 30 ALA HB3 H 1 1.482 0.014 16 . . . . . 102 A HB# . 16846 1 293 . 1 1 30 30 ALA C C 13 180.161 0.000 1 1 . . . . 102 A C . 16846 1 294 . 1 1 30 30 ALA CA C 13 54.807 0.094 6 1 . . . . 102 A CA . 16846 1 295 . 1 1 30 30 ALA CB C 13 18.172 0.087 12 1 . . . . 102 A CB . 16846 1 296 . 1 1 30 30 ALA N N 15 123.545 0.116 26 1 . . . . 102 A N . 16846 1 297 . 1 1 31 31 LYS H H 1 6.972 0.013 39 1 . . . . 103 K HN . 16846 1 298 . 1 1 31 31 LYS HA H 1 3.283 0.014 27 1 . . . . 103 K HA . 16846 1 299 . 1 1 31 31 LYS HB2 H 1 1.859 0.008 21 . . . . . 103 K HB1 . 16846 1 300 . 1 1 31 31 LYS HB3 H 1 1.427 0.002 6 2 . . . . 103 K HB2 . 16846 1 301 . 1 1 31 31 LYS HD2 H 1 1.451 0.029 6 . . . . . 103 K HD# . 16846 1 302 . 1 1 31 31 LYS HD3 H 1 1.451 0.029 6 . . . . . 103 K HD# . 16846 1 303 . 1 1 31 31 LYS HE2 H 1 2.668 0.035 10 . . . . . 103 K HE# . 16846 1 304 . 1 1 31 31 LYS HE3 H 1 2.668 0.035 10 . . . . . 103 K HE# . 16846 1 305 . 1 1 31 31 LYS HG2 H 1 1.431 0.000 1 . . . . . 103 K HG# . 16846 1 306 . 1 1 31 31 LYS HG3 H 1 1.431 0.000 1 . . . . . 103 K HG# . 16846 1 307 . 1 1 31 31 LYS C C 13 177.600 0.016 2 1 . . . . 103 K C . 16846 1 308 . 1 1 31 31 LYS CA C 13 59.350 0.153 22 1 . . . . 103 K CA . 16846 1 309 . 1 1 31 31 LYS CB C 13 32.300 0.104 19 1 . . . . 103 K CB . 16846 1 310 . 1 1 31 31 LYS CD C 13 29.740 0.000 2 1 . . . . 103 K CD . 16846 1 311 . 1 1 31 31 LYS CE C 13 41.751 0.220 10 1 . . . . 103 K CE . 16846 1 312 . 1 1 31 31 LYS CG C 13 25.951 0.063 18 1 . . . . 103 K CG . 16846 1 313 . 1 1 31 31 LYS N N 15 117.868 0.055 28 1 . . . . 103 K N . 16846 1 314 . 1 1 32 32 ALA H H 1 8.284 0.025 43 1 . . . . 104 A HN . 16846 1 315 . 1 1 32 32 ALA HA H 1 3.942 0.023 20 1 . . . . 104 A HA . 16846 1 316 . 1 1 32 32 ALA HB1 H 1 1.432 0.012 10 . . . . . 104 A HB# . 16846 1 317 . 1 1 32 32 ALA HB2 H 1 1.432 0.012 10 . . . . . 104 A HB# . 16846 1 318 . 1 1 32 32 ALA HB3 H 1 1.432 0.012 10 . . . . . 104 A HB# . 16846 1 319 . 1 1 32 32 ALA C C 13 180.193 0.000 1 1 . . . . 104 A C . 16846 1 320 . 1 1 32 32 ALA CA C 13 55.044 0.165 17 1 . . . . 104 A CA . 16846 1 321 . 1 1 32 32 ALA CB C 13 17.769 0.097 9 1 . . . . 104 A CB . 16846 1 322 . 1 1 32 32 ALA N N 15 122.237 0.067 32 1 . . . . 104 A N . 16846 1 323 . 1 1 33 33 ALA H H 1 7.780 0.009 33 1 . . . . 105 A HN . 16846 1 324 . 1 1 33 33 ALA HA H 1 4.135 0.012 6 1 . . . . 105 A HA . 16846 1 325 . 1 1 33 33 ALA HB1 H 1 1.450 0.008 14 . . . . . 105 A HB# . 16846 1 326 . 1 1 33 33 ALA HB2 H 1 1.450 0.008 14 . . . . . 105 A HB# . 16846 1 327 . 1 1 33 33 ALA HB3 H 1 1.450 0.008 14 . . . . . 105 A HB# . 16846 1 328 . 1 1 33 33 ALA C C 13 180.588 0.000 1 1 . . . . 105 A C . 16846 1 329 . 1 1 33 33 ALA CA C 13 54.797 0.101 7 1 . . . . 105 A CA . 16846 1 330 . 1 1 33 33 ALA CB C 13 18.186 0.122 10 1 . . . . 105 A CB . 16846 1 331 . 1 1 33 33 ALA N N 15 120.355 0.102 26 1 . . . . 105 A N . 16846 1 332 . 1 1 34 34 LEU H H 1 7.143 0.013 37 1 . . . . 106 L HN . 16846 1 333 . 1 1 34 34 LEU HA H 1 3.914 0.025 20 1 . . . . 106 L HA . 16846 1 334 . 1 1 34 34 LEU HB2 H 1 1.920 0.006 9 . . . . . 106 L HB1 . 16846 1 335 . 1 1 34 34 LEU HB3 H 1 1.093 0.023 13 2 . . . . 106 L HB2 . 16846 1 336 . 1 1 34 34 LEU HD11 H 1 0.102 0.008 25 . . . . . 106 L HD1# . 16846 1 337 . 1 1 34 34 LEU HD12 H 1 0.102 0.008 25 . . . . . 106 L HD1# . 16846 1 338 . 1 1 34 34 LEU HD13 H 1 0.102 0.008 25 . . . . . 106 L HD1# . 16846 1 339 . 1 1 34 34 LEU HD21 H 1 0.567 0.012 12 . . . . . 106 L HD2# . 16846 1 340 . 1 1 34 34 LEU HD22 H 1 0.567 0.012 12 . . . . . 106 L HD2# . 16846 1 341 . 1 1 34 34 LEU HD23 H 1 0.567 0.012 12 . . . . . 106 L HD2# . 16846 1 342 . 1 1 34 34 LEU HG H 1 1.126 0.015 5 1 . . . . 106 L HG . 16846 1 343 . 1 1 34 34 LEU C C 13 176.938 0.000 1 1 . . . . 106 L C . 16846 1 344 . 1 1 34 34 LEU CA C 13 58.399 0.193 17 1 . . . . 106 L CA . 16846 1 345 . 1 1 34 34 LEU CB C 13 39.908 0.077 17 1 . . . . 106 L CB . 16846 1 346 . 1 1 34 34 LEU CD1 C 13 22.576 0.114 15 2 . . . . 106 L CD1 . 16846 1 347 . 1 1 34 34 LEU CD2 C 13 26.659 0.086 8 2 . . . . 106 L CD2 . 16846 1 348 . 1 1 34 34 LEU CG C 13 27.076 0.181 3 1 . . . . 106 L CG . 16846 1 349 . 1 1 34 34 LEU N N 15 119.307 0.087 27 1 . . . . 106 L N . 16846 1 350 . 1 1 35 35 MET H H 1 7.839 0.019 37 1 . . . . 107 M HN . 16846 1 351 . 1 1 35 35 MET HA H 1 3.973 0.021 23 1 . . . . 107 M HA . 16846 1 352 . 1 1 35 35 MET HB2 H 1 2.114 0.023 11 . . . . . 107 M HB1 . 16846 1 353 . 1 1 35 35 MET HB3 H 1 1.899 0.020 11 2 . . . . 107 M HB2 . 16846 1 354 . 1 1 35 35 MET HG2 H 1 2.575 0.012 11 . . . . . 107 M HG# . 16846 1 355 . 1 1 35 35 MET HG3 H 1 2.575 0.012 11 . . . . . 107 M HG# . 16846 1 356 . 1 1 35 35 MET C C 13 180.051 0.000 1 1 . . . . 107 M C . 16846 1 357 . 1 1 35 35 MET CA C 13 57.170 0.076 17 1 . . . . 107 M CA . 16846 1 358 . 1 1 35 35 MET CB C 13 29.208 0.122 13 1 . . . . 107 M CB . 16846 1 359 . 1 1 35 35 MET CG C 13 32.008 0.061 13 1 . . . . 107 M CG . 16846 1 360 . 1 1 35 35 MET N N 15 115.231 0.155 28 1 . . . . 107 M N . 16846 1 361 . 1 1 36 36 THR H H 1 8.308 0.014 34 1 . . . . 108 T HN . 16846 1 362 . 1 1 36 36 THR HA H 1 3.927 0.025 14 1 . . . . 108 T HA . 16846 1 363 . 1 1 36 36 THR HB H 1 4.177 0.012 13 1 . . . . 108 T HB . 16846 1 364 . 1 1 36 36 THR HG21 H 1 1.253 0.035 14 . . . . . 108 T HG2# . 16846 1 365 . 1 1 36 36 THR HG22 H 1 1.253 0.035 14 . . . . . 108 T HG2# . 16846 1 366 . 1 1 36 36 THR HG23 H 1 1.253 0.035 14 . . . . . 108 T HG2# . 16846 1 367 . 1 1 36 36 THR C C 13 176.820 0.074 2 1 . . . . 108 T C . 16846 1 368 . 1 1 36 36 THR CA C 13 66.408 0.192 14 1 . . . . 108 T CA . 16846 1 369 . 1 1 36 36 THR CB C 13 68.831 0.236 9 1 . . . . 108 T CB . 16846 1 370 . 1 1 36 36 THR CG2 C 13 22.008 0.099 8 1 . . . . 108 T CG2 . 16846 1 371 . 1 1 36 36 THR N N 15 116.053 0.045 28 1 . . . . 108 T N . 16846 1 372 . 1 1 37 37 ALA H H 1 7.921 0.020 37 1 . . . . 109 A HN . 16846 1 373 . 1 1 37 37 ALA HA H 1 4.017 0.041 5 1 . . . . 109 A HA . 16846 1 374 . 1 1 37 37 ALA HB1 H 1 1.835 0.058 23 . . . . . 109 A HB# . 16846 1 375 . 1 1 37 37 ALA HB2 H 1 1.835 0.058 23 . . . . . 109 A HB# . 16846 1 376 . 1 1 37 37 ALA HB3 H 1 1.835 0.058 23 . . . . . 109 A HB# . 16846 1 377 . 1 1 37 37 ALA C C 13 178.036 0.000 1 1 . . . . 109 A C . 16846 1 378 . 1 1 37 37 ALA CA C 13 55.527 0.069 12 1 . . . . 109 A CA . 16846 1 379 . 1 1 37 37 ALA CB C 13 18.182 0.245 8 1 . . . . 109 A CB . 16846 1 380 . 1 1 37 37 ALA N N 15 126.139 0.116 28 1 . . . . 109 A N . 16846 1 381 . 1 1 38 38 LEU H H 1 7.620 0.016 41 1 . . . . 110 L HN . 16846 1 382 . 1 1 38 38 LEU HA H 1 3.599 0.020 17 1 . . . . 110 L HA . 16846 1 383 . 1 1 38 38 LEU HB2 H 1 1.569 0.006 8 . . . . . 110 L HB1 . 16846 1 384 . 1 1 38 38 LEU HB3 H 1 1.145 0.012 17 2 . . . . 110 L HB2 . 16846 1 385 . 1 1 38 38 LEU HD11 H 1 -0.008 0.008 12 . . . . . 110 L HD1# . 16846 1 386 . 1 1 38 38 LEU HD12 H 1 -0.008 0.008 12 . . . . . 110 L HD1# . 16846 1 387 . 1 1 38 38 LEU HD13 H 1 -0.008 0.008 12 . . . . . 110 L HD1# . 16846 1 388 . 1 1 38 38 LEU HD21 H 1 -0.027 0.003 2 . . . . . 110 L HD2# . 16846 1 389 . 1 1 38 38 LEU HD22 H 1 -0.027 0.003 2 . . . . . 110 L HD2# . 16846 1 390 . 1 1 38 38 LEU HD23 H 1 -0.027 0.003 2 . . . . . 110 L HD2# . 16846 1 391 . 1 1 38 38 LEU HG H 1 0.424 0.015 16 1 . . . . 110 L HG . 16846 1 392 . 1 1 38 38 LEU C C 13 177.435 0.000 1 1 . . . . 110 L C . 16846 1 393 . 1 1 38 38 LEU CA C 13 54.881 0.097 13 1 . . . . 110 L CA . 16846 1 394 . 1 1 38 38 LEU CB C 13 42.523 0.072 15 1 . . . . 110 L CB . 16846 1 395 . 1 1 38 38 LEU CD1 C 13 23.886 0.002 7 2 . . . . 110 L CD1 . 16846 1 396 . 1 1 38 38 LEU CG C 13 26.258 0.100 10 1 . . . . 110 L CG . 16846 1 397 . 1 1 38 38 LEU N N 15 114.262 0.048 30 1 . . . . 110 L N . 16846 1 398 . 1 1 39 39 ASN H H 1 7.395 0.000 2 1 . . . . 111 N HN . 16846 1 399 . 1 1 39 39 ASN HA H 1 4.153 0.000 1 1 . . . . 111 N HA . 16846 1 400 . 1 1 39 39 ASN HB2 H 1 2.991 0.015 2 . . . . . 111 N HB1 . 16846 1 401 . 1 1 39 39 ASN HB3 H 1 2.750 0.000 1 2 . . . . 111 N HB2 . 16846 1 402 . 1 1 39 39 ASN C C 13 176.722 0.000 1 1 . . . . 111 N C . 16846 1 403 . 1 1 39 39 ASN CA C 13 58.101 0.074 5 1 . . . . 111 N CA . 16846 1 404 . 1 1 39 39 ASN CB C 13 39.986 0.034 3 1 . . . . 111 N CB . 16846 1 405 . 1 1 39 39 ASN N N 15 117.523 0.000 2 1 . . . . 111 N N . 16846 1 406 . 1 1 40 40 GLY H H 1 9.016 0.021 28 1 . . . . 112 G HN . 16846 1 407 . 1 1 40 40 GLY HA2 H 1 3.842 0.006 8 . . . . . 112 G HA1 . 16846 1 408 . 1 1 40 40 GLY HA3 H 1 3.605 0.016 7 2 . . . . 112 G HA2 . 16846 1 409 . 1 1 40 40 GLY C C 13 174.719 0.233 2 1 . . . . 112 G C . 16846 1 410 . 1 1 40 40 GLY CA C 13 46.608 0.064 14 1 . . . . 112 G CA . 16846 1 411 . 1 1 40 40 GLY N N 15 106.360 0.056 21 1 . . . . 112 G N . 16846 1 412 . 1 1 41 41 LEU H H 1 7.939 0.012 35 1 . . . . 113 L HN . 16846 1 413 . 1 1 41 41 LEU HA H 1 4.324 0.015 11 1 . . . . 113 L HA . 16846 1 414 . 1 1 41 41 LEU HB2 H 1 1.596 0.003 7 . . . . . 113 L HB# . 16846 1 415 . 1 1 41 41 LEU HB3 H 1 1.596 0.003 7 . . . . . 113 L HB# . 16846 1 416 . 1 1 41 41 LEU HD11 H 1 0.850 0.028 5 . . . . . 113 L HD1# . 16846 1 417 . 1 1 41 41 LEU HD12 H 1 0.850 0.028 5 . . . . . 113 L HD1# . 16846 1 418 . 1 1 41 41 LEU HD13 H 1 0.850 0.028 5 . . . . . 113 L HD1# . 16846 1 419 . 1 1 41 41 LEU HD21 H 1 0.539 0.001 11 . . . . . 113 L HD2# . 16846 1 420 . 1 1 41 41 LEU HD22 H 1 0.539 0.001 11 . . . . . 113 L HD2# . 16846 1 421 . 1 1 41 41 LEU HD23 H 1 0.539 0.001 11 . . . . . 113 L HD2# . 16846 1 422 . 1 1 41 41 LEU C C 13 177.274 0.059 2 1 . . . . 113 L C . 16846 1 423 . 1 1 41 41 LEU CA C 13 55.375 0.118 15 1 . . . . 113 L CA . 16846 1 424 . 1 1 41 41 LEU CB C 13 42.770 0.289 9 1 . . . . 113 L CB . 16846 1 425 . 1 1 41 41 LEU CD1 C 13 24.633 0.257 3 2 . . . . 113 L CD1 . 16846 1 426 . 1 1 41 41 LEU CD2 C 13 22.971 0.324 11 2 . . . . 113 L CD2 . 16846 1 427 . 1 1 41 41 LEU CG C 13 26.333 0.000 1 1 . . . . 113 L CG . 16846 1 428 . 1 1 41 41 LEU N N 15 117.320 0.061 29 1 . . . . 113 L N . 16846 1 429 . 1 1 42 42 LEU H H 1 7.334 0.052 35 1 . . . . 114 L HN . 16846 1 430 . 1 1 42 42 LEU HA H 1 4.156 0.019 7 1 . . . . 114 L HA . 16846 1 431 . 1 1 42 42 LEU HB2 H 1 1.674 0.000 1 . . . . . 114 L HB# . 16846 1 432 . 1 1 42 42 LEU HB3 H 1 1.674 0.000 1 . . . . . 114 L HB# . 16846 1 433 . 1 1 42 42 LEU HD11 H 1 0.736 0.004 4 . . . . . 114 L HD1# . 16846 1 434 . 1 1 42 42 LEU HD12 H 1 0.736 0.004 4 . . . . . 114 L HD1# . 16846 1 435 . 1 1 42 42 LEU HD13 H 1 0.736 0.004 4 . . . . . 114 L HD1# . 16846 1 436 . 1 1 42 42 LEU HD21 H 1 0.530 0.018 5 . . . . . 114 L HD2# . 16846 1 437 . 1 1 42 42 LEU HD22 H 1 0.530 0.018 5 . . . . . 114 L HD2# . 16846 1 438 . 1 1 42 42 LEU HD23 H 1 0.530 0.018 5 . . . . . 114 L HD2# . 16846 1 439 . 1 1 42 42 LEU HG H 1 1.430 0.000 1 1 . . . . 114 L HG . 16846 1 440 . 1 1 42 42 LEU C C 13 176.184 0.000 1 1 . . . . 114 L C . 16846 1 441 . 1 1 42 42 LEU CA C 13 53.859 0.397 11 1 . . . . 114 L CA . 16846 1 442 . 1 1 42 42 LEU CB C 13 39.567 0.214 5 1 . . . . 114 L CB . 16846 1 443 . 1 1 42 42 LEU CD1 C 13 22.735 0.111 3 2 . . . . 114 L CD1 . 16846 1 444 . 1 1 42 42 LEU CD2 C 13 22.429 0.070 6 2 . . . . 114 L CD2 . 16846 1 445 . 1 1 42 42 LEU CG C 13 25.643 0.029 2 1 . . . . 114 L CG . 16846 1 446 . 1 1 42 42 LEU N N 15 120.000 0.423 30 1 . . . . 114 L N . 16846 1 447 . 1 1 43 43 ALA H H 1 7.029 0.019 41 1 . . . . 115 A HN . 16846 1 448 . 1 1 43 43 ALA HA H 1 4.456 0.010 9 1 . . . . 115 A HA . 16846 1 449 . 1 1 43 43 ALA HB1 H 1 1.310 0.006 7 . . . . . 115 A HB# . 16846 1 450 . 1 1 43 43 ALA HB2 H 1 1.310 0.006 7 . . . . . 115 A HB# . 16846 1 451 . 1 1 43 43 ALA HB3 H 1 1.310 0.006 7 . . . . . 115 A HB# . 16846 1 452 . 1 1 43 43 ALA CA C 13 51.261 0.043 7 1 . . . . 115 A CA . 16846 1 453 . 1 1 43 43 ALA CB C 13 18.069 0.058 6 1 . . . . 115 A CB . 16846 1 454 . 1 1 43 43 ALA N N 15 124.559 0.066 32 1 . . . . 115 A N . 16846 1 455 . 1 1 44 44 PRO HD2 H 1 3.462 0.000 1 . . . . . 116 P HD# . 16846 1 456 . 1 1 44 44 PRO HD3 H 1 3.462 0.000 1 . . . . . 116 P HD# . 16846 1 457 . 1 1 44 44 PRO CA C 13 65.977 0.110 5 1 . . . . 116 P CA . 16846 1 458 . 1 1 44 44 PRO CB C 13 26.727 0.227 2 1 . . . . 116 P CB . 16846 1 459 . 1 1 44 44 PRO CD C 13 50.351 0.130 5 1 . . . . 116 P CD . 16846 1 460 . 1 1 45 45 GLY H H 1 7.455 0.007 13 1 . . . . 117 G HN . 16846 1 461 . 1 1 45 45 GLY HA2 H 1 4.186 0.018 6 . . . . . 117 G HA1 . 16846 1 462 . 1 1 45 45 GLY HA3 H 1 3.631 0.015 7 2 . . . . 117 G HA2 . 16846 1 463 . 1 1 45 45 GLY C C 13 174.461 0.000 1 1 . . . . 117 G C . 16846 1 464 . 1 1 45 45 GLY CA C 13 45.174 0.063 13 1 . . . . 117 G CA . 16846 1 465 . 1 1 45 45 GLY N N 15 116.372 0.241 12 1 . . . . 117 G N . 16846 1 466 . 1 1 46 46 VAL H H 1 7.750 0.013 32 1 . . . . 118 V HN . 16846 1 467 . 1 1 46 46 VAL HA H 1 4.323 0.009 13 1 . . . . 118 V HA . 16846 1 468 . 1 1 46 46 VAL HB H 1 2.157 0.008 7 1 . . . . 118 V HB . 16846 1 469 . 1 1 46 46 VAL HG11 H 1 0.923 0.015 18 . . . . . 118 V HG1# . 16846 1 470 . 1 1 46 46 VAL HG12 H 1 0.923 0.015 18 . . . . . 118 V HG1# . 16846 1 471 . 1 1 46 46 VAL HG13 H 1 0.923 0.015 18 . . . . . 118 V HG1# . 16846 1 472 . 1 1 46 46 VAL HG21 H 1 0.781 0.023 10 . . . . . 118 V HG2# . 16846 1 473 . 1 1 46 46 VAL HG22 H 1 0.781 0.023 10 . . . . . 118 V HG2# . 16846 1 474 . 1 1 46 46 VAL HG23 H 1 0.781 0.023 10 . . . . . 118 V HG2# . 16846 1 475 . 1 1 46 46 VAL C C 13 175.818 0.108 2 1 . . . . 118 V C . 16846 1 476 . 1 1 46 46 VAL CA C 13 62.342 0.099 12 1 . . . . 118 V CA . 16846 1 477 . 1 1 46 46 VAL CB C 13 32.307 0.137 6 1 . . . . 118 V CB . 16846 1 478 . 1 1 46 46 VAL CG1 C 13 22.588 0.062 13 2 . . . . 118 V CG1 . 16846 1 479 . 1 1 46 46 VAL CG2 C 13 20.900 0.253 5 2 . . . . 118 V CG2 . 16846 1 480 . 1 1 46 46 VAL N N 15 121.694 0.030 24 1 . . . . 118 V N . 16846 1 481 . 1 1 47 47 ASN H H 1 8.775 0.015 39 1 . . . . 119 N HN . 16846 1 482 . 1 1 47 47 ASN HA H 1 4.893 0.007 12 1 . . . . 119 N HA . 16846 1 483 . 1 1 47 47 ASN HB2 H 1 2.724 0.014 21 . . . . . 119 N HB# . 16846 1 484 . 1 1 47 47 ASN HB3 H 1 2.724 0.014 21 . . . . . 119 N HB# . 16846 1 485 . 1 1 47 47 ASN HD21 H 1 7.238 0.018 5 2 . . . . 119 N HD21 . 16846 1 486 . 1 1 47 47 ASN HD22 H 1 6.789 0.000 1 2 . . . . 119 N HD22 . 16846 1 487 . 1 1 47 47 ASN C C 13 173.438 0.037 2 1 . . . . 119 N C . 16846 1 488 . 1 1 47 47 ASN CA C 13 52.336 0.154 14 1 . . . . 119 N CA . 16846 1 489 . 1 1 47 47 ASN CB C 13 40.512 0.111 13 1 . . . . 119 N CB . 16846 1 490 . 1 1 47 47 ASN N N 15 126.191 0.208 33 1 . . . . 119 N N . 16846 1 491 . 1 1 47 47 ASN ND2 N 15 112.500 0.000 4 1 . . . . 119 N ND2 . 16846 1 492 . 1 1 48 48 VAL H H 1 8.431 0.011 36 1 . . . . 120 V HN . 16846 1 493 . 1 1 48 48 VAL HA H 1 4.706 0.016 12 1 . . . . 120 V HA . 16846 1 494 . 1 1 48 48 VAL HB H 1 1.922 0.027 16 1 . . . . 120 V HB . 16846 1 495 . 1 1 48 48 VAL HG11 H 1 0.748 0.000 1 . . . . . 120 V HG# . 16846 1 496 . 1 1 48 48 VAL HG12 H 1 0.748 0.000 1 . . . . . 120 V HG# . 16846 1 497 . 1 1 48 48 VAL HG13 H 1 0.748 0.000 1 . . . . . 120 V HG# . 16846 1 498 . 1 1 48 48 VAL HG21 H 1 0.748 0.000 1 . . . . . 120 V HG# . 16846 1 499 . 1 1 48 48 VAL HG22 H 1 0.748 0.000 1 . . . . . 120 V HG# . 16846 1 500 . 1 1 48 48 VAL HG23 H 1 0.748 0.000 1 . . . . . 120 V HG# . 16846 1 501 . 1 1 48 48 VAL C C 13 175.928 0.004 2 1 . . . . 120 V C . 16846 1 502 . 1 1 48 48 VAL CA C 13 61.324 0.119 11 1 . . . . 120 V CA . 16846 1 503 . 1 1 48 48 VAL CB C 13 33.281 0.235 13 1 . . . . 120 V CB . 16846 1 504 . 1 1 48 48 VAL CG1 C 13 22.558 0.065 13 2 . . . . 120 V CG1 . 16846 1 505 . 1 1 48 48 VAL CG2 C 13 20.852 0.080 10 2 . . . . 120 V CG2 . 16846 1 506 . 1 1 48 48 VAL N N 15 123.541 0.029 31 1 . . . . 120 V N . 16846 1 507 . 1 1 49 49 ILE H H 1 9.180 0.013 40 1 . . . . 121 I HN . 16846 1 508 . 1 1 49 49 ILE HA H 1 4.144 0.017 19 1 . . . . 121 I HA . 16846 1 509 . 1 1 49 49 ILE HB H 1 2.066 0.013 16 1 . . . . 121 I HB . 16846 1 510 . 1 1 49 49 ILE HD11 H 1 0.753 0.030 18 . . . . . 121 I HD1# . 16846 1 511 . 1 1 49 49 ILE HD12 H 1 0.753 0.030 18 . . . . . 121 I HD1# . 16846 1 512 . 1 1 49 49 ILE HD13 H 1 0.753 0.030 18 . . . . . 121 I HD1# . 16846 1 513 . 1 1 49 49 ILE HG12 H 1 1.365 0.049 7 . . . . . 121 I HG11 . 16846 1 514 . 1 1 49 49 ILE HG13 H 1 1.100 0.028 5 2 . . . . 121 I HG12 . 16846 1 515 . 1 1 49 49 ILE HG21 H 1 0.837 0.011 11 . . . . . 121 I HG2# . 16846 1 516 . 1 1 49 49 ILE HG22 H 1 0.837 0.011 11 . . . . . 121 I HG2# . 16846 1 517 . 1 1 49 49 ILE HG23 H 1 0.837 0.011 11 . . . . . 121 I HG2# . 16846 1 518 . 1 1 49 49 ILE C C 13 173.802 0.037 2 1 . . . . 121 I C . 16846 1 519 . 1 1 49 49 ILE CA C 13 60.759 0.122 14 1 . . . . 121 I CA . 16846 1 520 . 1 1 49 49 ILE CB C 13 36.524 0.278 13 1 . . . . 121 I CB . 16846 1 521 . 1 1 49 49 ILE CD1 C 13 12.427 0.182 13 1 . . . . 121 I CD1 . 16846 1 522 . 1 1 49 49 ILE CG1 C 13 27.206 0.056 5 1 . . . . 121 I CG1 . 16846 1 523 . 1 1 49 49 ILE CG2 C 13 17.292 0.141 9 1 . . . . 121 I CG2 . 16846 1 524 . 1 1 49 49 ILE N N 15 131.235 0.109 34 1 . . . . 121 I N . 16846 1 525 . 1 1 50 50 ASP H H 1 8.524 0.023 38 1 . . . . 122 D HN . 16846 1 526 . 1 1 50 50 ASP HA H 1 4.600 0.020 13 1 . . . . 122 D HA . 16846 1 527 . 1 1 50 50 ASP HB2 H 1 2.937 0.019 11 . . . . . 122 D HB1 . 16846 1 528 . 1 1 50 50 ASP HB3 H 1 2.257 0.010 14 2 . . . . 122 D HB2 . 16846 1 529 . 1 1 50 50 ASP C C 13 174.370 0.000 1 1 . . . . 122 D C . 16846 1 530 . 1 1 50 50 ASP CA C 13 53.292 0.121 10 1 . . . . 122 D CA . 16846 1 531 . 1 1 50 50 ASP CB C 13 41.099 0.079 14 1 . . . . 122 D CB . 16846 1 532 . 1 1 50 50 ASP N N 15 126.849 0.047 32 1 . . . . 122 D N . 16846 1 533 . 1 1 51 51 GLN H H 1 8.752 0.010 28 1 . . . . 123 Q HN . 16846 1 534 . 1 1 51 51 GLN HA H 1 4.557 0.006 7 1 . . . . 123 Q HA . 16846 1 535 . 1 1 51 51 GLN HB2 H 1 2.364 0.010 9 . . . . . 123 Q HB1 . 16846 1 536 . 1 1 51 51 GLN HB3 H 1 2.018 0.003 6 2 . . . . 123 Q HB2 . 16846 1 537 . 1 1 51 51 GLN HE21 H 1 6.800 0.009 12 2 . . . . 123 Q HE21 . 16846 1 538 . 1 1 51 51 GLN HE22 H 1 6.621 0.018 8 2 . . . . 123 Q HE22 . 16846 1 539 . 1 1 51 51 GLN HG2 H 1 2.218 0.001 3 . . . . . 123 Q HG1 . 16846 1 540 . 1 1 51 51 GLN HG3 H 1 2.090 0.001 3 2 . . . . 123 Q HG2 . 16846 1 541 . 1 1 51 51 GLN C C 13 176.039 0.000 1 1 . . . . 123 Q C . 16846 1 542 . 1 1 51 51 GLN CA C 13 54.344 0.141 7 1 . . . . 123 Q CA . 16846 1 543 . 1 1 51 51 GLN CB C 13 28.152 0.091 13 1 . . . . 123 Q CB . 16846 1 544 . 1 1 51 51 GLN CD C 13 180.313 0.012 2 1 . . . . 123 Q CD . 16846 1 545 . 1 1 51 51 GLN CG C 13 34.125 0.083 11 1 . . . . 123 Q CG . 16846 1 546 . 1 1 51 51 GLN N N 15 127.186 0.119 23 1 . . . . 123 Q N . 16846 1 547 . 1 1 51 51 GLN NE2 N 15 108.891 0.236 18 1 . . . . 123 Q NE2 . 16846 1 548 . 1 1 52 52 ILE H H 1 8.231 0.014 44 1 . . . . 124 I HN . 16846 1 549 . 1 1 52 52 ILE HA H 1 4.655 0.037 13 1 . . . . 124 I HA . 16846 1 550 . 1 1 52 52 ILE HB H 1 1.884 0.015 23 1 . . . . 124 I HB . 16846 1 551 . 1 1 52 52 ILE HD11 H 1 0.415 0.019 36 . . . . . 124 I HD1# . 16846 1 552 . 1 1 52 52 ILE HD12 H 1 0.415 0.019 36 . . . . . 124 I HD1# . 16846 1 553 . 1 1 52 52 ILE HD13 H 1 0.415 0.019 36 . . . . . 124 I HD1# . 16846 1 554 . 1 1 52 52 ILE HG12 H 1 1.168 0.011 18 . . . . . 124 I HG11 . 16846 1 555 . 1 1 52 52 ILE HG13 H 1 0.884 0.023 15 2 . . . . 124 I HG12 . 16846 1 556 . 1 1 52 52 ILE HG21 H 1 0.734 0.015 24 . . . . . 124 I HG2# . 16846 1 557 . 1 1 52 52 ILE HG22 H 1 0.734 0.015 24 . . . . . 124 I HG2# . 16846 1 558 . 1 1 52 52 ILE HG23 H 1 0.734 0.015 24 . . . . . 124 I HG2# . 16846 1 559 . 1 1 52 52 ILE C C 13 176.873 0.000 1 1 . . . . 124 I C . 16846 1 560 . 1 1 52 52 ILE CA C 13 59.858 0.134 10 1 . . . . 124 I CA . 16846 1 561 . 1 1 52 52 ILE CB C 13 36.607 0.045 15 1 . . . . 124 I CB . 16846 1 562 . 1 1 52 52 ILE CD1 C 13 12.810 0.093 19 1 . . . . 124 I CD1 . 16846 1 563 . 1 1 52 52 ILE CG1 C 13 27.350 0.059 17 1 . . . . 124 I CG1 . 16846 1 564 . 1 1 52 52 ILE CG2 C 13 18.453 0.103 12 1 . . . . 124 I CG2 . 16846 1 565 . 1 1 52 52 ILE N N 15 121.388 0.057 37 1 . . . . 124 I N . 16846 1 566 . 1 1 53 53 HIS H H 1 8.841 0.011 45 1 . . . . 125 H HN . 16846 1 567 . 1 1 53 53 HIS HA H 1 4.950 0.014 16 1 . . . . 125 H HA . 16846 1 568 . 1 1 53 53 HIS HB2 H 1 3.312 0.020 3 . . . . . 125 H HB# . 16846 1 569 . 1 1 53 53 HIS HB3 H 1 3.312 0.020 3 . . . . . 125 H HB# . 16846 1 570 . 1 1 53 53 HIS C C 13 173.432 0.000 1 1 . . . . 125 H C . 16846 1 571 . 1 1 53 53 HIS CA C 13 54.428 0.161 13 1 . . . . 125 H CA . 16846 1 572 . 1 1 53 53 HIS CB C 13 31.403 0.242 14 1 . . . . 125 H CB . 16846 1 573 . 1 1 53 53 HIS N N 15 129.160 0.313 38 1 . . . . 125 H N . 16846 1 574 . 1 1 54 54 VAL H H 1 8.090 0.062 35 1 . . . . 126 V HN . 16846 1 575 . 1 1 54 54 VAL HA H 1 4.924 0.014 20 1 . . . . 126 V HA . 16846 1 576 . 1 1 54 54 VAL HB H 1 1.787 0.017 17 1 . . . . 126 V HB . 16846 1 577 . 1 1 54 54 VAL HG11 H 1 0.639 0.016 20 . . . . . 126 V HG1# . 16846 1 578 . 1 1 54 54 VAL HG12 H 1 0.639 0.016 20 . . . . . 126 V HG1# . 16846 1 579 . 1 1 54 54 VAL HG13 H 1 0.639 0.016 20 . . . . . 126 V HG1# . 16846 1 580 . 1 1 54 54 VAL HG21 H 1 0.688 0.019 25 . . . . . 126 V HG2# . 16846 1 581 . 1 1 54 54 VAL HG22 H 1 0.688 0.019 25 . . . . . 126 V HG2# . 16846 1 582 . 1 1 54 54 VAL HG23 H 1 0.688 0.019 25 . . . . . 126 V HG2# . 16846 1 583 . 1 1 54 54 VAL C C 13 175.743 0.000 1 1 . . . . 126 V C . 16846 1 584 . 1 1 54 54 VAL CA C 13 60.979 0.148 15 1 . . . . 126 V CA . 16846 1 585 . 1 1 54 54 VAL CB C 13 32.225 0.087 13 1 . . . . 126 V CB . 16846 1 586 . 1 1 54 54 VAL CG1 C 13 20.875 0.056 12 2 . . . . 126 V CG1 . 16846 1 587 . 1 1 54 54 VAL CG2 C 13 20.655 0.093 16 2 . . . . 126 V CG2 . 16846 1 588 . 1 1 54 54 VAL N N 15 122.944 0.072 29 1 . . . . 126 V N . 16846 1 589 . 1 1 55 55 ASP H H 1 8.614 0.018 42 1 . . . . 127 D HN . 16846 1 590 . 1 1 55 55 ASP HA H 1 4.925 0.008 10 1 . . . . 127 D HA . 16846 1 591 . 1 1 55 55 ASP HB2 H 1 2.675 0.011 12 . . . . . 127 D HB1 . 16846 1 592 . 1 1 55 55 ASP HB3 H 1 2.384 0.010 15 2 . . . . 127 D HB2 . 16846 1 593 . 1 1 55 55 ASP CA C 13 50.903 0.030 5 1 . . . . 127 D CA . 16846 1 594 . 1 1 55 55 ASP CB C 13 43.822 0.031 16 1 . . . . 127 D CB . 16846 1 595 . 1 1 55 55 ASP N N 15 127.650 0.073 33 1 . . . . 127 D N . 16846 1 596 . 1 1 56 56 PRO HA H 1 5.010 0.015 13 1 . . . . 128 P HA . 16846 1 597 . 1 1 56 56 PRO HB2 H 1 2.456 0.013 5 . . . . . 128 P HB1 . 16846 1 598 . 1 1 56 56 PRO HB3 H 1 2.040 0.007 5 2 . . . . 128 P HB2 . 16846 1 599 . 1 1 56 56 PRO HD2 H 1 3.630 0.020 10 . . . . . 128 P HD# . 16846 1 600 . 1 1 56 56 PRO HD3 H 1 3.630 0.020 10 . . . . . 128 P HD# . 16846 1 601 . 1 1 56 56 PRO HG2 H 1 2.216 0.001 2 . . . . . 128 P HG1 . 16846 1 602 . 1 1 56 56 PRO HG3 H 1 2.073 0.000 1 2 . . . . 128 P HG2 . 16846 1 603 . 1 1 56 56 PRO C C 13 177.935 0.000 1 1 . . . . 128 P C . 16846 1 604 . 1 1 56 56 PRO CA C 13 64.190 0.139 9 1 . . . . 128 P CA . 16846 1 605 . 1 1 56 56 PRO CB C 13 32.853 0.045 7 1 . . . . 128 P CB . 16846 1 606 . 1 1 56 56 PRO CD C 13 51.655 0.089 6 1 . . . . 128 P CD . 16846 1 607 . 1 1 56 56 PRO CG C 13 27.152 0.111 4 1 . . . . 128 P CG . 16846 1 608 . 1 1 57 57 VAL H H 1 7.597 0.011 39 1 . . . . 129 V HN . 16846 1 609 . 1 1 57 57 VAL HA H 1 4.256 0.022 6 1 . . . . 129 V HA . 16846 1 610 . 1 1 57 57 VAL HB H 1 2.275 0.008 5 1 . . . . 129 V HB . 16846 1 611 . 1 1 57 57 VAL HG11 H 1 0.910 0.013 6 . . . . . 129 V HG# . 16846 1 612 . 1 1 57 57 VAL HG12 H 1 0.910 0.013 6 . . . . . 129 V HG# . 16846 1 613 . 1 1 57 57 VAL HG13 H 1 0.910 0.013 6 . . . . . 129 V HG# . 16846 1 614 . 1 1 57 57 VAL HG21 H 1 0.910 0.013 6 . . . . . 129 V HG# . 16846 1 615 . 1 1 57 57 VAL HG22 H 1 0.910 0.013 6 . . . . . 129 V HG# . 16846 1 616 . 1 1 57 57 VAL HG23 H 1 0.910 0.013 6 . . . . . 129 V HG# . 16846 1 617 . 1 1 57 57 VAL C C 13 177.324 0.000 1 1 . . . . 129 V C . 16846 1 618 . 1 1 57 57 VAL CA C 13 62.329 0.222 7 1 . . . . 129 V CA . 16846 1 619 . 1 1 57 57 VAL CB C 13 31.968 0.042 4 1 . . . . 129 V CB . 16846 1 620 . 1 1 57 57 VAL CG1 C 13 20.709 0.106 2 2 . . . . 129 V CG1 . 16846 1 621 . 1 1 57 57 VAL CG2 C 13 20.242 0.263 3 2 . . . . 129 V CG2 . 16846 1 622 . 1 1 57 57 VAL N N 15 113.087 0.055 30 1 . . . . 129 V N . 16846 1 623 . 1 1 58 58 VAL H H 1 7.389 0.012 42 1 . . . . 130 V HN . 16846 1 624 . 1 1 58 58 VAL HA H 1 4.128 0.013 12 1 . . . . 130 V HA . 16846 1 625 . 1 1 58 58 VAL HB H 1 2.154 0.019 9 1 . . . . 130 V HB . 16846 1 626 . 1 1 58 58 VAL HG11 H 1 0.825 0.033 13 . . . . . 130 V HG1# . 16846 1 627 . 1 1 58 58 VAL HG12 H 1 0.825 0.033 13 . . . . . 130 V HG1# . 16846 1 628 . 1 1 58 58 VAL HG13 H 1 0.825 0.033 13 . . . . . 130 V HG1# . 16846 1 629 . 1 1 58 58 VAL HG21 H 1 0.738 0.017 18 . . . . . 130 V HG2# . 16846 1 630 . 1 1 58 58 VAL HG22 H 1 0.738 0.017 18 . . . . . 130 V HG2# . 16846 1 631 . 1 1 58 58 VAL HG23 H 1 0.738 0.017 18 . . . . . 130 V HG2# . 16846 1 632 . 1 1 58 58 VAL C C 13 174.632 0.000 1 1 . . . . 130 V C . 16846 1 633 . 1 1 58 58 VAL CA C 13 61.841 0.187 13 1 . . . . 130 V CA . 16846 1 634 . 1 1 58 58 VAL CB C 13 32.554 0.128 4 1 . . . . 130 V CB . 16846 1 635 . 1 1 58 58 VAL CG1 C 13 21.433 0.049 9 2 . . . . 130 V CG1 . 16846 1 636 . 1 1 58 58 VAL CG2 C 13 18.457 0.093 10 2 . . . . 130 V CG2 . 16846 1 637 . 1 1 58 58 VAL N N 15 116.471 0.061 35 1 . . . . 130 V N . 16846 1 638 . 1 1 59 59 ARG H H 1 8.114 0.028 31 1 . . . . 131 R HN . 16846 1 639 . 1 1 59 59 ARG HB2 H 1 2.535 0.000 1 . . . . . 131 R HB# . 16846 1 640 . 1 1 59 59 ARG HB3 H 1 2.535 0.000 1 . . . . . 131 R HB# . 16846 1 641 . 1 1 59 59 ARG HG2 H 1 1.596 0.000 1 . . . . . 131 R HG# . 16846 1 642 . 1 1 59 59 ARG HG3 H 1 1.596 0.000 1 . . . . . 131 R HG# . 16846 1 643 . 1 1 59 59 ARG C C 13 175.139 0.000 1 1 . . . . 131 R C . 16846 1 644 . 1 1 59 59 ARG CA C 13 54.819 0.112 5 1 . . . . 131 R CA . 16846 1 645 . 1 1 59 59 ARG CB C 13 32.038 0.072 3 1 . . . . 131 R CB . 16846 1 646 . 1 1 59 59 ARG CD C 13 43.496 0.000 1 1 . . . . 131 R CD . 16846 1 647 . 1 1 59 59 ARG CG C 13 27.399 0.000 1 1 . . . . 131 R CG . 16846 1 648 . 1 1 59 59 ARG N N 15 120.245 0.112 24 1 . . . . 131 R N . 16846 1 649 . 1 1 60 60 SER H H 1 8.365 0.009 34 1 . . . . 132 S HN . 16846 1 650 . 1 1 60 60 SER HA H 1 5.039 0.019 12 1 . . . . 132 S HA . 16846 1 651 . 1 1 60 60 SER HB2 H 1 3.734 0.007 4 . . . . . 132 S HB1 . 16846 1 652 . 1 1 60 60 SER HB3 H 1 3.597 0.020 4 2 . . . . 132 S HB2 . 16846 1 653 . 1 1 60 60 SER C C 13 173.828 0.000 1 1 . . . . 132 S C . 16846 1 654 . 1 1 60 60 SER CA C 13 56.788 0.147 11 1 . . . . 132 S CA . 16846 1 655 . 1 1 60 60 SER CB C 13 66.996 0.154 5 1 . . . . 132 S CB . 16846 1 656 . 1 1 60 60 SER N N 15 117.526 0.052 31 1 . . . . 132 S N . 16846 1 657 . 1 1 61 61 LEU H H 1 8.394 0.011 36 1 . . . . 133 L HN . 16846 1 658 . 1 1 61 61 LEU HA H 1 3.849 0.005 27 1 . . . . 133 L HA . 16846 1 659 . 1 1 61 61 LEU HB2 H 1 1.327 0.016 18 . . . . . 133 L HB1 . 16846 1 660 . 1 1 61 61 LEU HB3 H 1 0.935 0.008 17 2 . . . . 133 L HB2 . 16846 1 661 . 1 1 61 61 LEU HD11 H 1 -0.570 0.008 43 . . . . . 133 L HD1# . 16846 1 662 . 1 1 61 61 LEU HD12 H 1 -0.570 0.008 43 . . . . . 133 L HD1# . 16846 1 663 . 1 1 61 61 LEU HD13 H 1 -0.570 0.008 43 . . . . . 133 L HD1# . 16846 1 664 . 1 1 61 61 LEU HD21 H 1 0.030 0.010 37 . . . . . 133 L HD2# . 16846 1 665 . 1 1 61 61 LEU HD22 H 1 0.030 0.010 37 . . . . . 133 L HD2# . 16846 1 666 . 1 1 61 61 LEU HD23 H 1 0.030 0.010 37 . . . . . 133 L HD2# . 16846 1 667 . 1 1 61 61 LEU HG H 1 0.763 0.019 14 1 . . . . 133 L HG . 16846 1 668 . 1 1 61 61 LEU C C 13 175.063 0.000 1 1 . . . . 133 L C . 16846 1 669 . 1 1 61 61 LEU CA C 13 54.947 0.136 19 1 . . . . 133 L CA . 16846 1 670 . 1 1 61 61 LEU CB C 13 43.102 0.070 22 1 . . . . 133 L CB . 16846 1 671 . 1 1 61 61 LEU CD1 C 13 25.062 0.079 22 2 . . . . 133 L CD1 . 16846 1 672 . 1 1 61 61 LEU CD2 C 13 23.397 0.085 22 2 . . . . 133 L CD2 . 16846 1 673 . 1 1 61 61 LEU CG C 13 26.015 0.289 7 1 . . . . 133 L CG . 16846 1 674 . 1 1 61 61 LEU N N 15 125.231 0.026 31 1 . . . . 133 L N . 16846 1 675 . 1 1 62 62 ASP H H 1 7.998 0.016 41 1 . . . . 134 D HN . 16846 1 676 . 1 1 62 62 ASP HA H 1 4.771 0.006 9 1 . . . . 134 D HA . 16846 1 677 . 1 1 62 62 ASP HB2 H 1 2.988 0.016 6 . . . . . 134 D HB1 . 16846 1 678 . 1 1 62 62 ASP HB3 H 1 2.840 0.023 6 2 . . . . 134 D HB2 . 16846 1 679 . 1 1 62 62 ASP C C 13 178.167 0.000 1 1 . . . . 134 D C . 16846 1 680 . 1 1 62 62 ASP CA C 13 54.324 0.150 7 1 . . . . 134 D CA . 16846 1 681 . 1 1 62 62 ASP CB C 13 41.891 0.064 9 1 . . . . 134 D CB . 16846 1 682 . 1 1 62 62 ASP N N 15 122.836 0.042 32 1 . . . . 134 D N . 16846 1 683 . 1 1 63 63 PHE H H 1 8.965 0.010 32 1 . . . . 135 F HN . 16846 1 684 . 1 1 63 63 PHE HA H 1 4.736 0.020 14 1 . . . . 135 F HA . 16846 1 685 . 1 1 63 63 PHE HB2 H 1 3.578 0.017 17 . . . . . 135 F HB1 . 16846 1 686 . 1 1 63 63 PHE HB3 H 1 2.754 0.009 22 2 . . . . 135 F HB2 . 16846 1 687 . 1 1 63 63 PHE HD1 H 1 7.601 0.008 15 . . . . . 135 F HD# . 16846 1 688 . 1 1 63 63 PHE HD2 H 1 7.601 0.008 15 . . . . . 135 F HD# . 16846 1 689 . 1 1 63 63 PHE HE1 H 1 7.373 0.023 6 . . . . . 135 F HE# . 16846 1 690 . 1 1 63 63 PHE HE2 H 1 7.373 0.023 6 . . . . . 135 F HE# . 16846 1 691 . 1 1 63 63 PHE C C 13 176.366 0.000 1 1 . . . . 135 F C . 16846 1 692 . 1 1 63 63 PHE CA C 13 59.641 0.164 8 1 . . . . 135 F CA . 16846 1 693 . 1 1 63 63 PHE CB C 13 39.131 0.045 23 1 . . . . 135 F CB . 16846 1 694 . 1 1 63 63 PHE CD1 C 13 123.410 23.200 8 . . . . . 135 F CD# . 16846 1 695 . 1 1 63 63 PHE CD2 C 13 123.410 23.200 8 . . . . . 135 F CD# . 16846 1 696 . 1 1 63 63 PHE CE1 C 13 131.491 0.000 2 . . . . . 135 F CE# . 16846 1 697 . 1 1 63 63 PHE CE2 C 13 131.491 0.000 2 . . . . . 135 F CE# . 16846 1 698 . 1 1 63 63 PHE N N 15 125.955 0.036 27 1 . . . . 135 F N . 16846 1 699 . 1 1 64 64 SER H H 1 8.973 0.008 25 1 . . . . 136 S HN . 16846 1 700 . 1 1 64 64 SER HA H 1 4.147 0.014 9 1 . . . . 136 S HA . 16846 1 701 . 1 1 64 64 SER HB2 H 1 4.038 0.036 4 . . . . . 136 S HB# . 16846 1 702 . 1 1 64 64 SER HB3 H 1 4.038 0.036 4 . . . . . 136 S HB# . 16846 1 703 . 1 1 64 64 SER C C 13 175.831 0.000 1 1 . . . . 136 S C . 16846 1 704 . 1 1 64 64 SER CA C 13 63.314 0.118 8 1 . . . . 136 S CA . 16846 1 705 . 1 1 64 64 SER CB C 13 65.531 0.000 1 1 . . . . 136 S CB . 16846 1 706 . 1 1 64 64 SER N N 15 118.595 0.065 22 1 . . . . 136 S N . 16846 1 707 . 1 1 65 65 SER H H 1 8.951 0.014 26 1 . . . . 137 S HN . 16846 1 708 . 1 1 65 65 SER HA H 1 4.931 0.016 14 1 . . . . 137 S HA . 16846 1 709 . 1 1 65 65 SER HB2 H 1 3.943 0.008 6 . . . . . 137 S HB1 . 16846 1 710 . 1 1 65 65 SER HB3 H 1 3.679 0.012 9 2 . . . . 137 S HB2 . 16846 1 711 . 1 1 65 65 SER C C 13 174.524 0.007 2 1 . . . . 137 S C . 16846 1 712 . 1 1 65 65 SER CA C 13 57.100 0.168 15 1 . . . . 137 S CA . 16846 1 713 . 1 1 65 65 SER CB C 13 63.095 0.225 12 1 . . . . 137 S CB . 16846 1 714 . 1 1 65 65 SER N N 15 117.281 0.059 21 1 . . . . 137 S N . 16846 1 715 . 1 1 66 66 ALA H H 1 7.221 0.012 37 1 . . . . 138 A HN . 16846 1 716 . 1 1 66 66 ALA HA H 1 4.159 0.019 17 1 . . . . 138 A HA . 16846 1 717 . 1 1 66 66 ALA HB1 H 1 1.641 0.016 36 . . . . . 138 A HB# . 16846 1 718 . 1 1 66 66 ALA HB2 H 1 1.641 0.016 36 . . . . . 138 A HB# . 16846 1 719 . 1 1 66 66 ALA HB3 H 1 1.641 0.016 36 . . . . . 138 A HB# . 16846 1 720 . 1 1 66 66 ALA C C 13 176.973 0.000 2 1 . . . . 138 A C . 16846 1 721 . 1 1 66 66 ALA CA C 13 52.228 0.147 15 1 . . . . 138 A CA . 16846 1 722 . 1 1 66 66 ALA CB C 13 21.380 0.157 24 1 . . . . 138 A CB . 16846 1 723 . 1 1 66 66 ALA N N 15 118.807 0.056 32 1 . . . . 138 A N . 16846 1 724 . 1 1 67 67 GLU H H 1 8.786 0.014 34 1 . . . . 139 E HN . 16846 1 725 . 1 1 67 67 GLU HA H 1 4.878 0.017 11 1 . . . . 139 E HA . 16846 1 726 . 1 1 67 67 GLU HB2 H 1 2.281 0.005 6 . . . . . 139 E HB1 . 16846 1 727 . 1 1 67 67 GLU HB3 H 1 2.199 0.001 3 2 . . . . 139 E HB2 . 16846 1 728 . 1 1 67 67 GLU HG2 H 1 2.477 0.051 11 . . . . . 139 E HG1 . 16846 1 729 . 1 1 67 67 GLU HG3 H 1 2.287 0.028 9 2 . . . . 139 E HG2 . 16846 1 730 . 1 1 67 67 GLU CA C 13 61.520 0.092 3 1 . . . . 139 E CA . 16846 1 731 . 1 1 67 67 GLU CB C 13 27.470 0.196 6 1 . . . . 139 E CB . 16846 1 732 . 1 1 67 67 GLU CG C 13 36.249 0.351 8 1 . . . . 139 E CG . 16846 1 733 . 1 1 67 67 GLU N N 15 123.856 0.056 27 1 . . . . 139 E N . 16846 1 734 . 1 1 68 68 PRO HA H 1 4.141 0.020 6 1 . . . . 140 P HA . 16846 1 735 . 1 1 68 68 PRO HB2 H 1 1.449 0.006 8 . . . . . 140 P HB# . 16846 1 736 . 1 1 68 68 PRO HB3 H 1 1.449 0.006 8 . . . . . 140 P HB# . 16846 1 737 . 1 1 68 68 PRO HD2 H 1 3.617 0.008 5 . . . . . 140 P HD# . 16846 1 738 . 1 1 68 68 PRO HD3 H 1 3.617 0.008 5 . . . . . 140 P HD# . 16846 1 739 . 1 1 68 68 PRO HG2 H 1 1.739 0.212 3 . . . . . 140 P HG# . 16846 1 740 . 1 1 68 68 PRO HG3 H 1 1.739 0.212 3 . . . . . 140 P HG# . 16846 1 741 . 1 1 68 68 PRO C C 13 179.731 0.115 2 1 . . . . 140 P C . 16846 1 742 . 1 1 68 68 PRO CA C 13 66.172 0.072 9 1 . . . . 140 P CA . 16846 1 743 . 1 1 68 68 PRO CB C 13 31.695 0.090 8 1 . . . . 140 P CB . 16846 1 744 . 1 1 68 68 PRO CD C 13 50.648 0.036 2 1 . . . . 140 P CD . 16846 1 745 . 1 1 68 68 PRO CG C 13 28.331 0.103 3 1 . . . . 140 P CG . 16846 1 746 . 1 1 69 69 VAL H H 1 7.451 0.007 38 1 . . . . 141 V HN . 16846 1 747 . 1 1 69 69 VAL HA H 1 3.141 0.012 27 1 . . . . 141 V HA . 16846 1 748 . 1 1 69 69 VAL HB H 1 1.690 0.016 25 1 . . . . 141 V HB . 16846 1 749 . 1 1 69 69 VAL HG11 H 1 0.415 0.002 2 . . . . . 141 V HG# . 16846 1 750 . 1 1 69 69 VAL HG12 H 1 0.415 0.002 2 . . . . . 141 V HG# . 16846 1 751 . 1 1 69 69 VAL HG13 H 1 0.415 0.002 2 . . . . . 141 V HG# . 16846 1 752 . 1 1 69 69 VAL HG21 H 1 0.415 0.002 2 . . . . . 141 V HG# . 16846 1 753 . 1 1 69 69 VAL HG22 H 1 0.415 0.002 2 . . . . . 141 V HG# . 16846 1 754 . 1 1 69 69 VAL HG23 H 1 0.415 0.002 2 . . . . . 141 V HG# . 16846 1 755 . 1 1 69 69 VAL C C 13 176.154 0.051 2 1 . . . . 141 V C . 16846 1 756 . 1 1 69 69 VAL CA C 13 65.881 0.096 23 1 . . . . 141 V CA . 16846 1 757 . 1 1 69 69 VAL CB C 13 31.588 0.108 17 1 . . . . 141 V CB . 16846 1 758 . 1 1 69 69 VAL CG1 C 13 21.237 0.072 19 2 . . . . 141 V CG1 . 16846 1 759 . 1 1 69 69 VAL CG2 C 13 19.815 0.194 15 2 . . . . 141 V CG2 . 16846 1 760 . 1 1 69 69 VAL N N 15 115.872 0.069 32 1 . . . . 141 V N . 16846 1 761 . 1 1 70 70 PHE H H 1 6.806 0.005 34 1 . . . . 142 F HN . 16846 1 762 . 1 1 70 70 PHE HA H 1 4.201 0.016 14 1 . . . . 142 F HA . 16846 1 763 . 1 1 70 70 PHE HB2 H 1 3.405 0.007 7 . . . . . 142 F HB1 . 16846 1 764 . 1 1 70 70 PHE HB3 H 1 3.053 0.026 7 2 . . . . 142 F HB2 . 16846 1 765 . 1 1 70 70 PHE HD1 H 1 7.274 0.015 15 . . . . . 142 F HD# . 16846 1 766 . 1 1 70 70 PHE HD2 H 1 7.274 0.015 15 . . . . . 142 F HD# . 16846 1 767 . 1 1 70 70 PHE HE1 H 1 6.847 0.006 4 . . . . . 142 F HE# . 16846 1 768 . 1 1 70 70 PHE HE2 H 1 6.847 0.006 4 . . . . . 142 F HE# . 16846 1 769 . 1 1 70 70 PHE C C 13 180.220 0.030 2 1 . . . . 142 F C . 16846 1 770 . 1 1 70 70 PHE CA C 13 60.841 0.217 14 1 . . . . 142 F CA . 16846 1 771 . 1 1 70 70 PHE CB C 13 37.835 0.126 17 1 . . . . 142 F CB . 16846 1 772 . 1 1 70 70 PHE CD1 C 13 132.983 0.000 6 . . . . . 142 F CD# . 16846 1 773 . 1 1 70 70 PHE CD2 C 13 132.983 0.000 6 . . . . . 142 F CD# . 16846 1 774 . 1 1 70 70 PHE N N 15 115.862 0.072 30 1 . . . . 142 F N . 16846 1 775 . 1 1 71 71 THR H H 1 9.197 0.018 33 1 . . . . 143 T HN . 16846 1 776 . 1 1 71 71 THR HA H 1 3.861 0.012 7 1 . . . . 143 T HA . 16846 1 777 . 1 1 71 71 THR HB H 1 3.971 0.023 8 1 . . . . 143 T HB . 16846 1 778 . 1 1 71 71 THR HG21 H 1 1.161 0.003 7 . . . . . 143 T HG2# . 16846 1 779 . 1 1 71 71 THR HG22 H 1 1.161 0.003 7 . . . . . 143 T HG2# . 16846 1 780 . 1 1 71 71 THR HG23 H 1 1.161 0.003 7 . . . . . 143 T HG2# . 16846 1 781 . 1 1 71 71 THR C C 13 177.482 0.378 2 1 . . . . 143 T C . 16846 1 782 . 1 1 71 71 THR CA C 13 66.635 0.212 13 1 . . . . 143 T CA . 16846 1 783 . 1 1 71 71 THR CB C 13 68.452 0.421 6 1 . . . . 143 T CB . 16846 1 784 . 1 1 71 71 THR CG2 C 13 22.425 0.404 3 1 . . . . 143 T CG2 . 16846 1 785 . 1 1 71 71 THR N N 15 120.805 0.090 26 1 . . . . 143 T N . 16846 1 786 . 1 1 72 72 ALA H H 1 7.486 0.011 35 1 . . . . 144 A HN . 16846 1 787 . 1 1 72 72 ALA HA H 1 4.084 0.017 10 1 . . . . 144 A HA . 16846 1 788 . 1 1 72 72 ALA HB1 H 1 1.266 0.015 16 . . . . . 144 A HB# . 16846 1 789 . 1 1 72 72 ALA HB2 H 1 1.266 0.015 16 . . . . . 144 A HB# . 16846 1 790 . 1 1 72 72 ALA HB3 H 1 1.266 0.015 16 . . . . . 144 A HB# . 16846 1 791 . 1 1 72 72 ALA C C 13 177.213 0.052 2 1 . . . . 144 A C . 16846 1 792 . 1 1 72 72 ALA CA C 13 53.995 0.149 14 1 . . . . 144 A CA . 16846 1 793 . 1 1 72 72 ALA CB C 13 17.305 0.105 12 1 . . . . 144 A CB . 16846 1 794 . 1 1 72 72 ALA N N 15 122.527 0.055 26 1 . . . . 144 A N . 16846 1 795 . 1 1 73 73 SER H H 1 7.188 0.013 43 1 . . . . 145 S HN . 16846 1 796 . 1 1 73 73 SER HA H 1 3.761 0.016 18 1 . . . . 145 S HA . 16846 1 797 . 1 1 73 73 SER HB2 H 1 2.844 0.012 12 . . . . . 145 S HB1 . 16846 1 798 . 1 1 73 73 SER HB3 H 1 2.642 0.013 11 2 . . . . 145 S HB2 . 16846 1 799 . 1 1 73 73 SER C C 13 174.546 0.000 1 1 . . . . 145 S C . 16846 1 800 . 1 1 73 73 SER CA C 13 59.687 0.127 16 1 . . . . 145 S CA . 16846 1 801 . 1 1 73 73 SER CB C 13 62.836 0.076 19 1 . . . . 145 S CB . 16846 1 802 . 1 1 73 73 SER N N 15 111.500 0.052 35 1 . . . . 145 S N . 16846 1 803 . 1 1 74 74 VAL H H 1 6.943 0.010 36 1 . . . . 146 V HN . 16846 1 804 . 1 1 74 74 VAL HA H 1 3.527 0.018 21 1 . . . . 146 V HA . 16846 1 805 . 1 1 74 74 VAL HB H 1 2.179 0.018 18 1 . . . . 146 V HB . 16846 1 806 . 1 1 74 74 VAL HG11 H 1 1.144 0.010 20 . . . . . 146 V HG1# . 16846 1 807 . 1 1 74 74 VAL HG12 H 1 1.144 0.010 20 . . . . . 146 V HG1# . 16846 1 808 . 1 1 74 74 VAL HG13 H 1 1.144 0.010 20 . . . . . 146 V HG1# . 16846 1 809 . 1 1 74 74 VAL HG21 H 1 0.917 0.016 13 . . . . . 146 V HG2# . 16846 1 810 . 1 1 74 74 VAL HG22 H 1 0.917 0.016 13 . . . . . 146 V HG2# . 16846 1 811 . 1 1 74 74 VAL HG23 H 1 0.917 0.016 13 . . . . . 146 V HG2# . 16846 1 812 . 1 1 74 74 VAL CA C 13 68.339 0.064 13 1 . . . . 146 V CA . 16846 1 813 . 1 1 74 74 VAL CB C 13 30.263 0.102 10 1 . . . . 146 V CB . 16846 1 814 . 1 1 74 74 VAL CG1 C 13 23.994 0.083 12 2 . . . . 146 V CG1 . 16846 1 815 . 1 1 74 74 VAL CG2 C 13 21.279 0.080 6 2 . . . . 146 V CG2 . 16846 1 816 . 1 1 74 74 VAL N N 15 123.338 0.056 28 1 . . . . 146 V N . 16846 1 817 . 1 1 75 75 PRO C C 13 174.450 0.000 1 1 . . . . 147 P C . 16846 1 818 . 1 1 75 75 PRO CA C 13 64.290 0.142 3 1 . . . . 147 P CA . 16846 1 819 . 1 1 75 75 PRO CB C 13 31.849 0.117 2 1 . . . . 147 P CB . 16846 1 820 . 1 1 75 75 PRO CD C 13 50.578 0.000 1 1 . . . . 147 P CD . 16846 1 821 . 1 1 75 75 PRO CG C 13 27.759 0.000 1 1 . . . . 147 P CG . 16846 1 822 . 1 1 76 76 ILE H H 1 8.194 0.029 30 1 . . . . 148 I HN . 16846 1 823 . 1 1 76 76 ILE HB H 1 2.494 0.004 8 1 . . . . 148 I HB . 16846 1 824 . 1 1 76 76 ILE HD11 H 1 0.903 0.010 17 . . . . . 148 I HD1# . 16846 1 825 . 1 1 76 76 ILE HD12 H 1 0.903 0.010 17 . . . . . 148 I HD1# . 16846 1 826 . 1 1 76 76 ILE HD13 H 1 0.903 0.010 17 . . . . . 148 I HD1# . 16846 1 827 . 1 1 76 76 ILE HG21 H 1 1.141 0.013 18 . . . . . 148 I HG2# . 16846 1 828 . 1 1 76 76 ILE HG22 H 1 1.141 0.013 18 . . . . . 148 I HG2# . 16846 1 829 . 1 1 76 76 ILE HG23 H 1 1.141 0.013 18 . . . . . 148 I HG2# . 16846 1 830 . 1 1 76 76 ILE CA C 13 58.615 0.099 2 1 . . . . 148 I CA . 16846 1 831 . 1 1 76 76 ILE CB C 13 37.104 0.005 7 1 . . . . 148 I CB . 16846 1 832 . 1 1 76 76 ILE CD1 C 13 14.411 0.000 10 1 . . . . 148 I CD1 . 16846 1 833 . 1 1 76 76 ILE CG2 C 13 17.186 0.000 11 1 . . . . 148 I CG2 . 16846 1 834 . 1 1 76 76 ILE N N 15 120.524 0.100 26 1 . . . . 148 I N . 16846 1 835 . 1 1 77 77 PRO HA H 1 4.215 0.015 2 1 . . . . 149 P HA . 16846 1 836 . 1 1 77 77 PRO HB2 H 1 1.974 0.005 2 . . . . . 149 P HB# . 16846 1 837 . 1 1 77 77 PRO HB3 H 1 1.974 0.005 2 . . . . . 149 P HB# . 16846 1 838 . 1 1 77 77 PRO C C 13 175.850 0.142 2 1 . . . . 149 P C . 16846 1 839 . 1 1 77 77 PRO CA C 13 65.698 0.182 6 1 . . . . 149 P CA . 16846 1 840 . 1 1 77 77 PRO CB C 13 32.334 0.072 4 1 . . . . 149 P CB . 16846 1 841 . 1 1 77 77 PRO CD C 13 51.255 0.069 2 1 . . . . 149 P CD . 16846 1 842 . 1 1 77 77 PRO CG C 13 27.084 0.019 2 1 . . . . 149 P CG . 16846 1 843 . 1 1 78 78 ASP H H 1 8.976 0.012 32 1 . . . . 150 D HN . 16846 1 844 . 1 1 78 78 ASP HA H 1 5.141 0.015 19 1 . . . . 150 D HA . 16846 1 845 . 1 1 78 78 ASP HB2 H 1 3.118 0.012 11 . . . . . 150 D HB1 . 16846 1 846 . 1 1 78 78 ASP HB3 H 1 2.441 0.012 12 2 . . . . 150 D HB2 . 16846 1 847 . 1 1 78 78 ASP C C 13 175.514 0.000 1 1 . . . . 150 D C . 16846 1 848 . 1 1 78 78 ASP CA C 13 51.624 0.142 17 1 . . . . 150 D CA . 16846 1 849 . 1 1 78 78 ASP CB C 13 39.194 0.121 14 1 . . . . 150 D CB . 16846 1 850 . 1 1 78 78 ASP N N 15 119.601 0.048 28 1 . . . . 150 D N . 16846 1 851 . 1 1 79 79 PHE H H 1 6.981 0.014 36 1 . . . . 151 F HN . 16846 1 852 . 1 1 79 79 PHE HA H 1 4.745 0.018 14 1 . . . . 151 F HA . 16846 1 853 . 1 1 79 79 PHE HB2 H 1 3.593 0.023 20 . . . . . 151 F HB1 . 16846 1 854 . 1 1 79 79 PHE HB3 H 1 2.709 0.015 9 2 . . . . 151 F HB2 . 16846 1 855 . 1 1 79 79 PHE HD1 H 1 7.196 0.014 9 . . . . . 151 F HD# . 16846 1 856 . 1 1 79 79 PHE HD2 H 1 7.196 0.014 9 . . . . . 151 F HD# . 16846 1 857 . 1 1 79 79 PHE C C 13 172.786 0.005 2 1 . . . . 151 F C . 16846 1 858 . 1 1 79 79 PHE CA C 13 58.851 0.145 13 1 . . . . 151 F CA . 16846 1 859 . 1 1 79 79 PHE CB C 13 41.325 0.074 18 1 . . . . 151 F CB . 16846 1 860 . 1 1 79 79 PHE CD1 C 13 131.469 0.000 3 . . . . . 151 F CD# . 16846 1 861 . 1 1 79 79 PHE CD2 C 13 131.469 0.000 3 . . . . . 151 F CD# . 16846 1 862 . 1 1 79 79 PHE N N 15 119.389 0.051 28 1 . . . . 151 F N . 16846 1 863 . 1 1 80 80 GLY H H 1 7.873 0.007 32 1 . . . . 152 G HN . 16846 1 864 . 1 1 80 80 GLY HA2 H 1 3.196 0.014 13 . . . . . 152 G HA1 . 16846 1 865 . 1 1 80 80 GLY HA3 H 1 4.627 0.009 4 2 . . . . 152 G HA2 . 16846 1 866 . 1 1 80 80 GLY C C 13 170.020 0.000 1 1 . . . . 152 G C . 16846 1 867 . 1 1 80 80 GLY CA C 13 44.152 0.091 13 1 . . . . 152 G CA . 16846 1 868 . 1 1 80 80 GLY N N 15 114.440 0.050 29 1 . . . . 152 G N . 16846 1 869 . 1 1 81 81 LEU H H 1 8.324 0.009 39 1 . . . . 153 L HN . 16846 1 870 . 1 1 81 81 LEU HA H 1 4.881 0.033 22 1 . . . . 153 L HA . 16846 1 871 . 1 1 81 81 LEU HB2 H 1 1.529 0.016 21 . . . . . 153 L HB# . 16846 1 872 . 1 1 81 81 LEU HB3 H 1 1.529 0.016 21 . . . . . 153 L HB# . 16846 1 873 . 1 1 81 81 LEU HD11 H 1 0.805 0.014 9 . . . . . 153 L HD1# . 16846 1 874 . 1 1 81 81 LEU HD12 H 1 0.805 0.014 9 . . . . . 153 L HD1# . 16846 1 875 . 1 1 81 81 LEU HD13 H 1 0.805 0.014 9 . . . . . 153 L HD1# . 16846 1 876 . 1 1 81 81 LEU HD21 H 1 0.776 0.019 9 . . . . . 153 L HD2# . 16846 1 877 . 1 1 81 81 LEU HD22 H 1 0.776 0.019 9 . . . . . 153 L HD2# . 16846 1 878 . 1 1 81 81 LEU HD23 H 1 0.776 0.019 9 . . . . . 153 L HD2# . 16846 1 879 . 1 1 81 81 LEU HG H 1 0.999 0.013 14 1 . . . . 153 L HG . 16846 1 880 . 1 1 81 81 LEU C C 13 174.530 0.000 1 1 . . . . 153 L C . 16846 1 881 . 1 1 81 81 LEU CA C 13 54.758 0.123 14 1 . . . . 153 L CA . 16846 1 882 . 1 1 81 81 LEU CB C 13 46.188 0.141 16 1 . . . . 153 L CB . 16846 1 883 . 1 1 81 81 LEU CD1 C 13 25.222 0.086 9 2 . . . . 153 L CD1 . 16846 1 884 . 1 1 81 81 LEU CD2 C 13 21.272 0.000 4 2 . . . . 153 L CD2 . 16846 1 885 . 1 1 81 81 LEU CG C 13 27.600 0.048 8 1 . . . . 153 L CG . 16846 1 886 . 1 1 81 81 LEU N N 15 121.361 0.092 29 1 . . . . 153 L N . 16846 1 887 . 1 1 82 82 LYS H H 1 8.781 0.008 41 1 . . . . 154 K HN . 16846 1 888 . 1 1 82 82 LYS HA H 1 5.415 0.017 26 1 . . . . 154 K HA . 16846 1 889 . 1 1 82 82 LYS HB2 H 1 1.680 0.039 25 . . . . . 154 K HB# . 16846 1 890 . 1 1 82 82 LYS HB3 H 1 1.680 0.039 25 . . . . . 154 K HB# . 16846 1 891 . 1 1 82 82 LYS HD2 H 1 1.601 0.022 13 . . . . . 154 K HD# . 16846 1 892 . 1 1 82 82 LYS HD3 H 1 1.601 0.022 13 . . . . . 154 K HD# . 16846 1 893 . 1 1 82 82 LYS HE2 H 1 2.822 0.007 12 . . . . . 154 K HE# . 16846 1 894 . 1 1 82 82 LYS HE3 H 1 2.822 0.007 12 . . . . . 154 K HE# . 16846 1 895 . 1 1 82 82 LYS HG2 H 1 0.798 0.012 3 . . . . . 154 K HG# . 16846 1 896 . 1 1 82 82 LYS HG3 H 1 0.798 0.012 3 . . . . . 154 K HG# . 16846 1 897 . 1 1 82 82 LYS C C 13 174.943 0.000 1 1 . . . . 154 K C . 16846 1 898 . 1 1 82 82 LYS CA C 13 54.417 0.164 17 1 . . . . 154 K CA . 16846 1 899 . 1 1 82 82 LYS CB C 13 36.128 0.076 16 1 . . . . 154 K CB . 16846 1 900 . 1 1 82 82 LYS CD C 13 29.581 0.059 6 1 . . . . 154 K CD . 16846 1 901 . 1 1 82 82 LYS CE C 13 42.051 0.083 6 1 . . . . 154 K CE . 16846 1 902 . 1 1 82 82 LYS CG C 13 25.207 0.020 11 1 . . . . 154 K CG . 16846 1 903 . 1 1 82 82 LYS N N 15 126.874 0.044 32 1 . . . . 154 K N . 16846 1 904 . 1 1 83 83 VAL H H 1 9.356 0.009 47 1 . . . . 155 V HN . 16846 1 905 . 1 1 83 83 VAL HA H 1 4.757 0.018 9 1 . . . . 155 V HA . 16846 1 906 . 1 1 83 83 VAL HB H 1 2.029 0.015 15 1 . . . . 155 V HB . 16846 1 907 . 1 1 83 83 VAL HG11 H 1 0.755 0.024 11 . . . . . 155 V HG1# . 16846 1 908 . 1 1 83 83 VAL HG12 H 1 0.755 0.024 11 . . . . . 155 V HG1# . 16846 1 909 . 1 1 83 83 VAL HG13 H 1 0.755 0.024 11 . . . . . 155 V HG1# . 16846 1 910 . 1 1 83 83 VAL HG21 H 1 0.764 0.025 11 . . . . . 155 V HG2# . 16846 1 911 . 1 1 83 83 VAL HG22 H 1 0.764 0.025 11 . . . . . 155 V HG2# . 16846 1 912 . 1 1 83 83 VAL HG23 H 1 0.764 0.025 11 . . . . . 155 V HG2# . 16846 1 913 . 1 1 83 83 VAL C C 13 174.337 0.000 1 1 . . . . 155 V C . 16846 1 914 . 1 1 83 83 VAL CA C 13 60.700 0.097 8 1 . . . . 155 V CA . 16846 1 915 . 1 1 83 83 VAL CB C 13 33.868 0.014 9 1 . . . . 155 V CB . 16846 1 916 . 1 1 83 83 VAL CG1 C 13 22.651 0.042 9 2 . . . . 155 V CG1 . 16846 1 917 . 1 1 83 83 VAL CG2 C 13 21.298 0.113 6 2 . . . . 155 V CG2 . 16846 1 918 . 1 1 83 83 VAL N N 15 127.385 0.045 37 1 . . . . 155 V N . 16846 1 919 . 1 1 84 84 GLU H H 1 8.183 0.011 33 1 . . . . 156 E HN . 16846 1 920 . 1 1 84 84 GLU HA H 1 4.142 0.010 10 1 . . . . 156 E HA . 16846 1 921 . 1 1 84 84 GLU HB2 H 1 1.968 0.045 6 . . . . . 156 E HB# . 16846 1 922 . 1 1 84 84 GLU HB3 H 1 1.968 0.045 6 . . . . . 156 E HB# . 16846 1 923 . 1 1 84 84 GLU HG2 H 1 0.929 0.000 1 . . . . . 156 E HG# . 16846 1 924 . 1 1 84 84 GLU HG3 H 1 0.929 0.000 1 . . . . . 156 E HG# . 16846 1 925 . 1 1 84 84 GLU C C 13 175.847 0.000 1 1 . . . . 156 E C . 16846 1 926 . 1 1 84 84 GLU CA C 13 56.771 0.128 10 1 . . . . 156 E CA . 16846 1 927 . 1 1 84 84 GLU CB C 13 32.381 0.090 3 1 . . . . 156 E CB . 16846 1 928 . 1 1 84 84 GLU CG C 13 36.421 0.000 1 1 . . . . 156 E CG . 16846 1 929 . 1 1 84 84 GLU N N 15 123.004 0.048 27 1 . . . . 156 E N . 16846 1 930 . 1 1 85 85 ARG H H 1 8.923 0.015 35 1 . . . . 157 R HN . 16846 1 931 . 1 1 85 85 ARG HA H 1 3.783 0.010 15 1 . . . . 157 R HA . 16846 1 932 . 1 1 85 85 ARG HB2 H 1 2.121 0.018 6 . . . . . 157 R HB1 . 16846 1 933 . 1 1 85 85 ARG HB3 H 1 1.947 0.004 6 2 . . . . 157 R HB2 . 16846 1 934 . 1 1 85 85 ARG HD2 H 1 3.237 0.002 3 . . . . . 157 R HD# . 16846 1 935 . 1 1 85 85 ARG HD3 H 1 3.237 0.002 3 . . . . . 157 R HD# . 16846 1 936 . 1 1 85 85 ARG HG2 H 1 1.637 0.005 5 . . . . . 157 R HG# . 16846 1 937 . 1 1 85 85 ARG HG3 H 1 1.637 0.005 5 . . . . . 157 R HG# . 16846 1 938 . 1 1 85 85 ARG C C 13 173.199 0.000 1 1 . . . . 157 R C . 16846 1 939 . 1 1 85 85 ARG CA C 13 60.087 0.233 14 1 . . . . 157 R CA . 16846 1 940 . 1 1 85 85 ARG CB C 13 28.175 0.354 3 1 . . . . 157 R CB . 16846 1 941 . 1 1 85 85 ARG CD C 13 43.398 0.057 4 1 . . . . 157 R CD . 16846 1 942 . 1 1 85 85 ARG CG C 13 28.361 0.167 4 1 . . . . 157 R CG . 16846 1 943 . 1 1 85 85 ARG N N 15 122.920 0.042 31 1 . . . . 157 R N . 16846 1 944 . 1 1 86 86 ASP H H 1 8.324 0.004 34 1 . . . . 158 D HN . 16846 1 945 . 1 1 86 86 ASP HA H 1 4.543 0.016 3 1 . . . . 158 D HA . 16846 1 946 . 1 1 86 86 ASP HB2 H 1 3.205 0.000 1 . . . . . 158 D HB# . 16846 1 947 . 1 1 86 86 ASP HB3 H 1 3.205 0.000 1 . . . . . 158 D HB# . 16846 1 948 . 1 1 86 86 ASP C C 13 175.512 0.000 1 1 . . . . 158 D C . 16846 1 949 . 1 1 86 86 ASP CA C 13 53.066 0.096 5 1 . . . . 158 D CA . 16846 1 950 . 1 1 86 86 ASP CB C 13 41.710 0.045 3 1 . . . . 158 D CB . 16846 1 951 . 1 1 86 86 ASP N N 15 120.439 0.094 30 1 . . . . 158 D N . 16846 1 952 . 1 1 87 87 THR H H 1 8.041 0.006 32 1 . . . . 159 T HN . 16846 1 953 . 1 1 87 87 THR HA H 1 5.236 0.017 24 1 . . . . 159 T HA . 16846 1 954 . 1 1 87 87 THR HB H 1 3.998 0.012 10 1 . . . . 159 T HB . 16846 1 955 . 1 1 87 87 THR HG21 H 1 1.057 0.019 12 . . . . . 159 T HG2# . 16846 1 956 . 1 1 87 87 THR HG22 H 1 1.057 0.019 12 . . . . . 159 T HG2# . 16846 1 957 . 1 1 87 87 THR HG23 H 1 1.057 0.019 12 . . . . . 159 T HG2# . 16846 1 958 . 1 1 87 87 THR C C 13 173.269 0.000 1 1 . . . . 159 T C . 16846 1 959 . 1 1 87 87 THR CA C 13 62.050 0.174 16 1 . . . . 159 T CA . 16846 1 960 . 1 1 87 87 THR CB C 13 73.213 0.142 9 1 . . . . 159 T CB . 16846 1 961 . 1 1 87 87 THR CG2 C 13 21.535 0.211 5 1 . . . . 159 T CG2 . 16846 1 962 . 1 1 87 87 THR N N 15 115.109 0.038 28 1 . . . . 159 T N . 16846 1 963 . 1 1 88 88 VAL H H 1 9.078 0.013 39 1 . . . . 160 V HN . 16846 1 964 . 1 1 88 88 VAL HA H 1 4.716 0.009 8 1 . . . . 160 V HA . 16846 1 965 . 1 1 88 88 VAL HB H 1 2.006 0.017 11 1 . . . . 160 V HB . 16846 1 966 . 1 1 88 88 VAL HG11 H 1 0.409 0.012 27 . . . . . 160 V HG1# . 16846 1 967 . 1 1 88 88 VAL HG12 H 1 0.409 0.012 27 . . . . . 160 V HG1# . 16846 1 968 . 1 1 88 88 VAL HG13 H 1 0.409 0.012 27 . . . . . 160 V HG1# . 16846 1 969 . 1 1 88 88 VAL HG21 H 1 0.712 0.018 10 . . . . . 160 V HG2# . 16846 1 970 . 1 1 88 88 VAL HG22 H 1 0.712 0.018 10 . . . . . 160 V HG2# . 16846 1 971 . 1 1 88 88 VAL HG23 H 1 0.712 0.018 10 . . . . . 160 V HG2# . 16846 1 972 . 1 1 88 88 VAL C C 13 174.536 0.000 1 1 . . . . 160 V C . 16846 1 973 . 1 1 88 88 VAL CA C 13 61.098 0.105 6 1 . . . . 160 V CA . 16846 1 974 . 1 1 88 88 VAL CB C 13 33.337 0.392 7 1 . . . . 160 V CB . 16846 1 975 . 1 1 88 88 VAL CG1 C 13 21.241 0.046 14 2 . . . . 160 V CG1 . 16846 1 976 . 1 1 88 88 VAL CG2 C 13 20.755 0.062 3 2 . . . . 160 V CG2 . 16846 1 977 . 1 1 88 88 VAL N N 15 127.929 0.061 31 1 . . . . 160 V N . 16846 1 978 . 1 1 89 89 THR H H 1 9.461 0.007 38 1 . . . . 161 T HN . 16846 1 979 . 1 1 89 89 THR HA H 1 5.216 0.017 17 1 . . . . 161 T HA . 16846 1 980 . 1 1 89 89 THR HB H 1 3.849 0.011 15 1 . . . . 161 T HB . 16846 1 981 . 1 1 89 89 THR HG21 H 1 1.096 0.010 19 . . . . . 161 T HG2# . 16846 1 982 . 1 1 89 89 THR HG22 H 1 1.096 0.010 19 . . . . . 161 T HG2# . 16846 1 983 . 1 1 89 89 THR HG23 H 1 1.096 0.010 19 . . . . . 161 T HG2# . 16846 1 984 . 1 1 89 89 THR C C 13 174.336 0.000 1 1 . . . . 161 T C . 16846 1 985 . 1 1 89 89 THR CA C 13 62.172 0.154 14 1 . . . . 161 T CA . 16846 1 986 . 1 1 89 89 THR CB C 13 69.708 0.178 10 1 . . . . 161 T CB . 16846 1 987 . 1 1 89 89 THR CG2 C 13 21.425 0.045 11 1 . . . . 161 T CG2 . 16846 1 988 . 1 1 89 89 THR N N 15 124.266 0.031 34 1 . . . . 161 T N . 16846 1 989 . 1 1 90 90 LEU H H 1 8.907 0.019 44 1 . . . . 162 L HN . 16846 1 990 . 1 1 90 90 LEU HA H 1 5.217 0.015 26 1 . . . . 162 L HA . 16846 1 991 . 1 1 90 90 LEU HB2 H 1 2.137 0.013 20 . . . . . 162 L HB1 . 16846 1 992 . 1 1 90 90 LEU HB3 H 1 1.524 0.016 15 2 . . . . 162 L HB2 . 16846 1 993 . 1 1 90 90 LEU HD11 H 1 0.739 0.008 12 . . . . . 162 L HD1# . 16846 1 994 . 1 1 90 90 LEU HD12 H 1 0.739 0.008 12 . . . . . 162 L HD1# . 16846 1 995 . 1 1 90 90 LEU HD13 H 1 0.739 0.008 12 . . . . . 162 L HD1# . 16846 1 996 . 1 1 90 90 LEU HD21 H 1 0.912 0.006 13 . . . . . 162 L HD2# . 16846 1 997 . 1 1 90 90 LEU HD22 H 1 0.912 0.006 13 . . . . . 162 L HD2# . 16846 1 998 . 1 1 90 90 LEU HD23 H 1 0.912 0.006 13 . . . . . 162 L HD2# . 16846 1 999 . 1 1 90 90 LEU HG H 1 1.737 0.027 4 1 . . . . 162 L HG . 16846 1 1000 . 1 1 90 90 LEU C C 13 175.612 0.000 1 1 . . . . 162 L C . 16846 1 1001 . 1 1 90 90 LEU CA C 13 52.771 0.103 18 1 . . . . 162 L CA . 16846 1 1002 . 1 1 90 90 LEU CB C 13 43.760 0.054 22 1 . . . . 162 L CB . 16846 1 1003 . 1 1 90 90 LEU CD1 C 13 25.345 0.112 8 2 . . . . 162 L CD1 . 16846 1 1004 . 1 1 90 90 LEU CD2 C 13 23.528 0.069 7 2 . . . . 162 L CD2 . 16846 1 1005 . 1 1 90 90 LEU CG C 13 25.614 0.000 1 1 . . . . 162 L CG . 16846 1 1006 . 1 1 90 90 LEU N N 15 128.603 0.063 34 1 . . . . 162 L N . 16846 1 1007 . 1 1 91 91 THR H H 1 9.055 0.010 40 1 . . . . 163 T HN . 16846 1 1008 . 1 1 91 91 THR HA H 1 4.322 0.009 8 1 . . . . 163 T HA . 16846 1 1009 . 1 1 91 91 THR HB H 1 4.241 0.017 7 1 . . . . 163 T HB . 16846 1 1010 . 1 1 91 91 THR HG21 H 1 1.041 0.012 20 . . . . . 163 T HG2# . 16846 1 1011 . 1 1 91 91 THR HG22 H 1 1.041 0.012 20 . . . . . 163 T HG2# . 16846 1 1012 . 1 1 91 91 THR HG23 H 1 1.041 0.012 20 . . . . . 163 T HG2# . 16846 1 1013 . 1 1 91 91 THR C C 13 172.755 0.000 1 1 . . . . 163 T C . 16846 1 1014 . 1 1 91 91 THR CA C 13 60.273 0.154 9 1 . . . . 163 T CA . 16846 1 1015 . 1 1 91 91 THR CB C 13 72.202 0.170 7 1 . . . . 163 T CB . 16846 1 1016 . 1 1 91 91 THR CG2 C 13 23.005 0.088 10 1 . . . . 163 T CG2 . 16846 1 1017 . 1 1 91 91 THR N N 15 113.541 0.047 33 1 . . . . 163 T N . 16846 1 1018 . 1 1 92 92 GLY H H 1 8.355 0.020 38 1 . . . . 164 G HN . 16846 1 1019 . 1 1 92 92 GLY HA2 H 1 4.435 0.014 8 . . . . . 164 G HA1 . 16846 1 1020 . 1 1 92 92 GLY HA3 H 1 3.504 0.005 15 2 . . . . 164 G HA2 . 16846 1 1021 . 1 1 92 92 GLY C C 13 172.242 0.000 1 1 . . . . 164 G C . 16846 1 1022 . 1 1 92 92 GLY CA C 13 43.833 0.084 16 1 . . . . 164 G CA . 16846 1 1023 . 1 1 92 92 GLY N N 15 107.400 0.054 27 1 . . . . 164 G N . 16846 1 1024 . 1 1 93 93 THR H H 1 10.904 0.020 30 1 . . . . 165 T HN . 16846 1 1025 . 1 1 93 93 THR HA H 1 4.767 0.014 9 1 . . . . 165 T HA . 16846 1 1026 . 1 1 93 93 THR HB H 1 4.127 0.016 15 1 . . . . 165 T HB . 16846 1 1027 . 1 1 93 93 THR HG21 H 1 1.024 0.006 10 . . . . . 165 T HG2# . 16846 1 1028 . 1 1 93 93 THR HG22 H 1 1.024 0.006 10 . . . . . 165 T HG2# . 16846 1 1029 . 1 1 93 93 THR HG23 H 1 1.024 0.006 10 . . . . . 165 T HG2# . 16846 1 1030 . 1 1 93 93 THR C C 13 174.414 0.000 1 1 . . . . 165 T C . 16846 1 1031 . 1 1 93 93 THR CA C 13 61.850 0.143 7 1 . . . . 165 T CA . 16846 1 1032 . 1 1 93 93 THR CB C 13 68.099 0.141 11 1 . . . . 165 T CB . 16846 1 1033 . 1 1 93 93 THR CG2 C 13 21.490 0.134 5 1 . . . . 165 T CG2 . 16846 1 1034 . 1 1 93 93 THR N N 15 121.879 0.041 24 1 . . . . 165 T N . 16846 1 1035 . 1 1 94 94 ALA H H 1 9.431 0.013 40 1 . . . . 166 A HN . 16846 1 1036 . 1 1 94 94 ALA HA H 1 4.859 0.011 15 1 . . . . 166 A HA . 16846 1 1037 . 1 1 94 94 ALA HB1 H 1 1.382 0.010 22 . . . . . 166 A HB# . 16846 1 1038 . 1 1 94 94 ALA HB2 H 1 1.382 0.010 22 . . . . . 166 A HB# . 16846 1 1039 . 1 1 94 94 ALA HB3 H 1 1.382 0.010 22 . . . . . 166 A HB# . 16846 1 1040 . 1 1 94 94 ALA CA C 13 48.536 0.100 10 1 . . . . 166 A CA . 16846 1 1041 . 1 1 94 94 ALA CB C 13 20.779 0.117 14 1 . . . . 166 A CB . 16846 1 1042 . 1 1 94 94 ALA N N 15 128.698 0.051 34 1 . . . . 166 A N . 16846 1 1043 . 1 1 95 95 PRO HD2 H 1 3.300 0.008 3 . . . . . 167 P HD# . 16846 1 1044 . 1 1 95 95 PRO HD3 H 1 3.300 0.008 3 . . . . . 167 P HD# . 16846 1 1045 . 1 1 95 95 PRO C C 13 176.117 0.000 1 1 . . . . 167 P C . 16846 1 1046 . 1 1 95 95 PRO CA C 13 64.010 0.122 3 1 . . . . 167 P CA . 16846 1 1047 . 1 1 95 95 PRO CB C 13 32.103 0.059 2 1 . . . . 167 P CB . 16846 1 1048 . 1 1 95 95 PRO CD C 13 51.172 0.000 1 1 . . . . 167 P CD . 16846 1 1049 . 1 1 95 95 PRO CG C 13 27.188 0.000 1 1 . . . . 167 P CG . 16846 1 1050 . 1 1 96 96 SER H H 1 7.207 0.017 32 1 . . . . 168 S HN . 16846 1 1051 . 1 1 96 96 SER HA H 1 4.745 0.017 6 1 . . . . 168 S HA . 16846 1 1052 . 1 1 96 96 SER HB2 H 1 3.020 0.000 1 . . . . . 168 S HB# . 16846 1 1053 . 1 1 96 96 SER HB3 H 1 3.020 0.000 1 . . . . . 168 S HB# . 16846 1 1054 . 1 1 96 96 SER CA C 13 57.463 0.101 3 1 . . . . 168 S CA . 16846 1 1055 . 1 1 96 96 SER CB C 13 66.301 0.065 5 1 . . . . 168 S CB . 16846 1 1056 . 1 1 96 96 SER N N 15 107.408 0.062 28 1 . . . . 168 S N . 16846 1 1057 . 1 1 98 98 GLU HA H 1 4.061 0.003 7 1 . . . . 170 E HA . 16846 1 1058 . 1 1 98 98 GLU HB2 H 1 1.874 0.002 3 . . . . . 170 E HB1 . 16846 1 1059 . 1 1 98 98 GLU HB3 H 1 1.685 0.000 3 2 . . . . 170 E HB2 . 16846 1 1060 . 1 1 98 98 GLU HG2 H 1 2.576 0.000 1 . . . . . 170 E HG1 . 16846 1 1061 . 1 1 98 98 GLU HG3 H 1 2.117 0.008 2 2 . . . . 170 E HG2 . 16846 1 1062 . 1 1 98 98 GLU C C 13 179.354 0.001 2 1 . . . . 170 E C . 16846 1 1063 . 1 1 98 98 GLU CA C 13 59.988 0.233 10 1 . . . . 170 E CA . 16846 1 1064 . 1 1 98 98 GLU CB C 13 28.505 0.064 6 1 . . . . 170 E CB . 16846 1 1065 . 1 1 98 98 GLU CG C 13 36.340 0.005 3 1 . . . . 170 E CG . 16846 1 1066 . 1 1 99 99 HIS H H 1 7.525 0.008 28 1 . . . . 171 H HN . 16846 1 1067 . 1 1 99 99 HIS HA H 1 4.330 0.007 5 1 . . . . 171 H HA . 16846 1 1068 . 1 1 99 99 HIS HB2 H 1 3.079 0.011 12 . . . . . 171 H HB1 . 16846 1 1069 . 1 1 99 99 HIS HB3 H 1 2.998 0.015 12 2 . . . . 171 H HB2 . 16846 1 1070 . 1 1 99 99 HIS HD2 H 1 7.138 0.006 2 1 . . . . 171 H HD2 . 16846 1 1071 . 1 1 99 99 HIS HE1 H 1 7.500 0.000 1 1 . . . . 171 H HE1 . 16846 1 1072 . 1 1 99 99 HIS C C 13 177.983 0.000 1 1 . . . . 171 H C . 16846 1 1073 . 1 1 99 99 HIS CA C 13 60.551 0.255 9 1 . . . . 171 H CA . 16846 1 1074 . 1 1 99 99 HIS CB C 13 31.903 0.066 15 1 . . . . 171 H CB . 16846 1 1075 . 1 1 99 99 HIS N N 15 117.997 0.070 24 1 . . . . 171 H N . 16846 1 1076 . 1 1 100 100 LYS H H 1 7.143 0.009 29 1 . . . . 172 K HN . 16846 1 1077 . 1 1 100 100 LYS HA H 1 3.815 0.010 16 1 . . . . 172 K HA . 16846 1 1078 . 1 1 100 100 LYS HB2 H 1 1.468 0.023 10 . . . . . 172 K HB# . 16846 1 1079 . 1 1 100 100 LYS HB3 H 1 1.468 0.023 10 . . . . . 172 K HB# . 16846 1 1080 . 1 1 100 100 LYS HD2 H 1 1.593 0.003 2 . . . . . 172 K HD# . 16846 1 1081 . 1 1 100 100 LYS HD3 H 1 1.593 0.003 2 . . . . . 172 K HD# . 16846 1 1082 . 1 1 100 100 LYS HE2 H 1 2.897 0.002 2 . . . . . 172 K HE# . 16846 1 1083 . 1 1 100 100 LYS HE3 H 1 2.897 0.002 2 . . . . . 172 K HE# . 16846 1 1084 . 1 1 100 100 LYS HG2 H 1 1.279 0.003 4 . . . . . 172 K HG# . 16846 1 1085 . 1 1 100 100 LYS HG3 H 1 1.279 0.003 4 . . . . . 172 K HG# . 16846 1 1086 . 1 1 100 100 LYS C C 13 177.516 0.000 1 1 . . . . 172 K C . 16846 1 1087 . 1 1 100 100 LYS CA C 13 59.961 0.126 12 1 . . . . 172 K CA . 16846 1 1088 . 1 1 100 100 LYS CB C 13 32.959 0.106 9 1 . . . . 172 K CB . 16846 1 1089 . 1 1 100 100 LYS CD C 13 30.407 0.008 2 1 . . . . 172 K CD . 16846 1 1090 . 1 1 100 100 LYS CE C 13 42.478 0.000 1 1 . . . . 172 K CE . 16846 1 1091 . 1 1 100 100 LYS CG C 13 25.741 0.074 10 1 . . . . 172 K CG . 16846 1 1092 . 1 1 100 100 LYS N N 15 119.287 0.093 22 1 . . . . 172 K N . 16846 1 1093 . 1 1 101 101 ASP H H 1 8.222 0.008 39 1 . . . . 173 D HN . 16846 1 1094 . 1 1 101 101 ASP HA H 1 4.376 0.013 17 1 . . . . 173 D HA . 16846 1 1095 . 1 1 101 101 ASP HB2 H 1 2.627 0.000 1 . . . . . 173 D HB# . 16846 1 1096 . 1 1 101 101 ASP HB3 H 1 2.627 0.000 1 . . . . . 173 D HB# . 16846 1 1097 . 1 1 101 101 ASP C C 13 178.575 0.000 1 1 . . . . 173 D C . 16846 1 1098 . 1 1 101 101 ASP CA C 13 56.992 0.082 15 1 . . . . 173 D CA . 16846 1 1099 . 1 1 101 101 ASP CB C 13 40.854 0.079 7 1 . . . . 173 D CB . 16846 1 1100 . 1 1 101 101 ASP N N 15 118.440 0.042 32 1 . . . . 173 D N . 16846 1 1101 . 1 1 102 102 ALA H H 1 8.185 0.007 33 1 . . . . 174 A HN . 16846 1 1102 . 1 1 102 102 ALA HA H 1 3.982 0.009 6 1 . . . . 174 A HA . 16846 1 1103 . 1 1 102 102 ALA HB1 H 1 1.546 0.007 7 . . . . . 174 A HB# . 16846 1 1104 . 1 1 102 102 ALA HB2 H 1 1.546 0.007 7 . . . . . 174 A HB# . 16846 1 1105 . 1 1 102 102 ALA HB3 H 1 1.546 0.007 7 . . . . . 174 A HB# . 16846 1 1106 . 1 1 102 102 ALA C C 13 181.174 0.000 1 1 . . . . 174 A C . 16846 1 1107 . 1 1 102 102 ALA CA C 13 55.472 0.085 7 1 . . . . 174 A CA . 16846 1 1108 . 1 1 102 102 ALA CB C 13 18.483 0.183 5 1 . . . . 174 A CB . 16846 1 1109 . 1 1 102 102 ALA N N 15 121.965 0.045 29 1 . . . . 174 A N . 16846 1 1110 . 1 1 103 103 VAL H H 1 7.335 0.008 40 1 . . . . 175 V HN . 16846 1 1111 . 1 1 103 103 VAL HA H 1 3.541 0.017 26 1 . . . . 175 V HA . 16846 1 1112 . 1 1 103 103 VAL HB H 1 1.906 0.012 18 1 . . . . 175 V HB . 16846 1 1113 . 1 1 103 103 VAL HG11 H 1 1.005 0.015 16 . . . . . 175 V HG1# . 16846 1 1114 . 1 1 103 103 VAL HG12 H 1 1.005 0.015 16 . . . . . 175 V HG1# . 16846 1 1115 . 1 1 103 103 VAL HG13 H 1 1.005 0.015 16 . . . . . 175 V HG1# . 16846 1 1116 . 1 1 103 103 VAL HG21 H 1 0.872 0.016 21 . . . . . 175 V HG2# . 16846 1 1117 . 1 1 103 103 VAL HG22 H 1 0.872 0.016 21 . . . . . 175 V HG2# . 16846 1 1118 . 1 1 103 103 VAL HG23 H 1 0.872 0.016 21 . . . . . 175 V HG2# . 16846 1 1119 . 1 1 103 103 VAL C C 13 177.110 0.000 2 1 . . . . 175 V C . 16846 1 1120 . 1 1 103 103 VAL CA C 13 66.046 0.075 17 1 . . . . 175 V CA . 16846 1 1121 . 1 1 103 103 VAL CB C 13 31.495 0.040 13 1 . . . . 175 V CB . 16846 1 1122 . 1 1 103 103 VAL CG1 C 13 22.580 0.101 9 2 . . . . 175 V CG1 . 16846 1 1123 . 1 1 103 103 VAL CG2 C 13 22.628 0.252 12 2 . . . . 175 V CG2 . 16846 1 1124 . 1 1 103 103 VAL N N 15 116.364 0.052 32 1 . . . . 175 V N . 16846 1 1125 . 1 1 104 104 LYS H H 1 7.060 0.010 37 1 . . . . 176 K HN . 16846 1 1126 . 1 1 104 104 LYS HA H 1 3.741 0.014 11 1 . . . . 176 K HA . 16846 1 1127 . 1 1 104 104 LYS HB2 H 1 2.081 0.006 4 . . . . . 176 K HB# . 16846 1 1128 . 1 1 104 104 LYS HB3 H 1 2.081 0.006 4 . . . . . 176 K HB# . 16846 1 1129 . 1 1 104 104 LYS HE2 H 1 3.043 0.095 3 . . . . . 176 K HE# . 16846 1 1130 . 1 1 104 104 LYS HE3 H 1 3.043 0.095 3 . . . . . 176 K HE# . 16846 1 1131 . 1 1 104 104 LYS C C 13 178.886 0.000 1 1 . . . . 176 K C . 16846 1 1132 . 1 1 104 104 LYS CA C 13 60.503 0.079 10 1 . . . . 176 K CA . 16846 1 1133 . 1 1 104 104 LYS CB C 13 31.961 0.029 9 1 . . . . 176 K CB . 16846 1 1134 . 1 1 104 104 LYS CD C 13 29.755 0.000 1 1 . . . . 176 K CD . 16846 1 1135 . 1 1 104 104 LYS CE C 13 42.417 0.000 1 1 . . . . 176 K CE . 16846 1 1136 . 1 1 104 104 LYS CG C 13 25.122 0.000 1 1 . . . . 176 K CG . 16846 1 1137 . 1 1 104 104 LYS N N 15 120.314 0.048 32 1 . . . . 176 K N . 16846 1 1138 . 1 1 105 105 ARG H H 1 8.713 0.005 40 1 . . . . 177 R HN . 16846 1 1139 . 1 1 105 105 ARG HA H 1 3.963 0.004 8 1 . . . . 177 R HA . 16846 1 1140 . 1 1 105 105 ARG HB2 H 1 1.812 0.009 4 . . . . . 177 R HB# . 16846 1 1141 . 1 1 105 105 ARG HB3 H 1 1.812 0.009 4 . . . . . 177 R HB# . 16846 1 1142 . 1 1 105 105 ARG HD2 H 1 3.171 0.027 4 . . . . . 177 R HD# . 16846 1 1143 . 1 1 105 105 ARG HD3 H 1 3.171 0.027 4 . . . . . 177 R HD# . 16846 1 1144 . 1 1 105 105 ARG HG2 H 1 1.369 0.176 3 . . . . . 177 R HG# . 16846 1 1145 . 1 1 105 105 ARG HG3 H 1 1.369 0.176 3 . . . . . 177 R HG# . 16846 1 1146 . 1 1 105 105 ARG C C 13 178.949 0.000 1 1 . . . . 177 R C . 16846 1 1147 . 1 1 105 105 ARG CA C 13 59.913 0.163 6 1 . . . . 177 R CA . 16846 1 1148 . 1 1 105 105 ARG CB C 13 30.306 0.092 4 1 . . . . 177 R CB . 16846 1 1149 . 1 1 105 105 ARG CD C 13 43.624 0.077 2 1 . . . . 177 R CD . 16846 1 1150 . 1 1 105 105 ARG CG C 13 27.956 0.065 2 1 . . . . 177 R CG . 16846 1 1151 . 1 1 105 105 ARG N N 15 120.410 0.060 35 1 . . . . 177 R N . 16846 1 1152 . 1 1 106 106 ALA H H 1 7.648 0.005 39 1 . . . . 178 A HN . 16846 1 1153 . 1 1 106 106 ALA HA H 1 4.041 0.009 6 1 . . . . 178 A HA . 16846 1 1154 . 1 1 106 106 ALA HB1 H 1 1.183 0.015 17 . . . . . 178 A HB# . 16846 1 1155 . 1 1 106 106 ALA HB2 H 1 1.183 0.015 17 . . . . . 178 A HB# . 16846 1 1156 . 1 1 106 106 ALA HB3 H 1 1.183 0.015 17 . . . . . 178 A HB# . 16846 1 1157 . 1 1 106 106 ALA C C 13 180.105 0.000 1 1 . . . . 178 A C . 16846 1 1158 . 1 1 106 106 ALA CA C 13 54.655 0.051 6 1 . . . . 178 A CA . 16846 1 1159 . 1 1 106 106 ALA CB C 13 17.548 0.240 12 1 . . . . 178 A CB . 16846 1 1160 . 1 1 106 106 ALA N N 15 120.878 0.038 34 1 . . . . 178 A N . 16846 1 1161 . 1 1 107 107 ALA H H 1 8.549 0.016 38 1 . . . . 179 A HN . 16846 1 1162 . 1 1 107 107 ALA HA H 1 3.758 0.010 19 1 . . . . 179 A HA . 16846 1 1163 . 1 1 107 107 ALA HB1 H 1 1.622 0.024 15 . . . . . 179 A HB# . 16846 1 1164 . 1 1 107 107 ALA HB2 H 1 1.622 0.024 15 . . . . . 179 A HB# . 16846 1 1165 . 1 1 107 107 ALA HB3 H 1 1.622 0.024 15 . . . . . 179 A HB# . 16846 1 1166 . 1 1 107 107 ALA C C 13 178.179 0.000 1 1 . . . . 179 A C . 16846 1 1167 . 1 1 107 107 ALA CA C 13 55.404 0.081 14 1 . . . . 179 A CA . 16846 1 1168 . 1 1 107 107 ALA CB C 13 18.045 0.079 9 1 . . . . 179 A CB . 16846 1 1169 . 1 1 107 107 ALA N N 15 122.737 0.036 30 1 . . . . 179 A N . 16846 1 1170 . 1 1 108 108 THR H H 1 8.482 0.010 19 1 . . . . 180 T HN . 16846 1 1171 . 1 1 108 108 THR HA H 1 4.000 0.015 14 1 . . . . 180 T HA . 16846 1 1172 . 1 1 108 108 THR HB H 1 4.213 0.019 13 1 . . . . 180 T HB . 16846 1 1173 . 1 1 108 108 THR HG21 H 1 1.305 0.017 20 . . . . . 180 T HG2# . 16846 1 1174 . 1 1 108 108 THR HG22 H 1 1.305 0.017 20 . . . . . 180 T HG2# . 16846 1 1175 . 1 1 108 108 THR HG23 H 1 1.305 0.017 20 . . . . . 180 T HG2# . 16846 1 1176 . 1 1 108 108 THR C C 13 175.958 0.000 1 1 . . . . 180 T C . 16846 1 1177 . 1 1 108 108 THR CA C 13 65.700 0.143 11 1 . . . . 180 T CA . 16846 1 1178 . 1 1 108 108 THR CB C 13 69.196 0.062 11 1 . . . . 180 T CB . 16846 1 1179 . 1 1 108 108 THR CG2 C 13 21.455 0.023 10 1 . . . . 180 T CG2 . 16846 1 1180 . 1 1 108 108 THR N N 15 112.967 0.091 13 1 . . . . 180 T N . 16846 1 1181 . 1 1 109 109 SER H H 1 7.455 0.018 33 1 . . . . 181 S HN . 16846 1 1182 . 1 1 109 109 SER HA H 1 4.128 0.011 9 1 . . . . 181 S HA . 16846 1 1183 . 1 1 109 109 SER HB2 H 1 3.797 0.015 9 . . . . . 181 S HB# . 16846 1 1184 . 1 1 109 109 SER HB3 H 1 3.797 0.015 9 . . . . . 181 S HB# . 16846 1 1185 . 1 1 109 109 SER C C 13 175.577 0.000 1 1 . . . . 181 S C . 16846 1 1186 . 1 1 109 109 SER CA C 13 60.864 0.137 9 1 . . . . 181 S CA . 16846 1 1187 . 1 1 109 109 SER CB C 13 63.209 0.174 7 1 . . . . 181 S CB . 16846 1 1188 . 1 1 109 109 SER N N 15 113.677 0.041 25 1 . . . . 181 S N . 16846 1 1189 . 1 1 110 110 THR H H 1 7.282 0.006 29 1 . . . . 182 T HN . 16846 1 1190 . 1 1 110 110 THR HA H 1 3.485 0.011 17 1 . . . . 182 T HA . 16846 1 1191 . 1 1 110 110 THR HB H 1 2.754 0.011 23 1 . . . . 182 T HB . 16846 1 1192 . 1 1 110 110 THR HG21 H 1 -0.463 0.014 29 . . . . . 182 T HG2# . 16846 1 1193 . 1 1 110 110 THR HG22 H 1 -0.463 0.014 29 . . . . . 182 T HG2# . 16846 1 1194 . 1 1 110 110 THR HG23 H 1 -0.463 0.014 29 . . . . . 182 T HG2# . 16846 1 1195 . 1 1 110 110 THR C C 13 173.957 0.000 1 1 . . . . 182 T C . 16846 1 1196 . 1 1 110 110 THR CA C 13 66.289 0.128 14 1 . . . . 182 T CA . 16846 1 1197 . 1 1 110 110 THR CB C 13 68.719 0.115 15 1 . . . . 182 T CB . 16846 1 1198 . 1 1 110 110 THR CG2 C 13 19.481 0.067 14 1 . . . . 182 T CG2 . 16846 1 1199 . 1 1 110 110 THR N N 15 118.237 0.042 25 1 . . . . 182 T N . 16846 1 1200 . 1 1 111 111 TRP H H 1 7.615 0.012 40 1 . . . . 183 W HN . 16846 1 1201 . 1 1 111 111 TRP HA H 1 5.317 0.015 20 1 . . . . 183 W HA . 16846 1 1202 . 1 1 111 111 TRP HB2 H 1 2.802 0.010 14 . . . . . 183 W HB1 . 16846 1 1203 . 1 1 111 111 TRP HB3 H 1 3.197 0.019 15 2 . . . . 183 W HB2 . 16846 1 1204 . 1 1 111 111 TRP HD1 H 1 7.236 0.020 8 1 . . . . 183 W HD1 . 16846 1 1205 . 1 1 111 111 TRP HE1 H 1 9.795 0.024 26 1 . . . . 183 W HE1 . 16846 1 1206 . 1 1 111 111 TRP HE3 H 1 7.423 0.012 17 1 . . . . 183 W HE3 . 16846 1 1207 . 1 1 111 111 TRP HH2 H 1 6.658 0.009 14 1 . . . . 183 W HH2 . 16846 1 1208 . 1 1 111 111 TRP HZ2 H 1 6.429 0.021 9 1 . . . . 183 W HZ2 . 16846 1 1209 . 1 1 111 111 TRP HZ3 H 1 6.650 0.043 10 1 . . . . 183 W HZ3 . 16846 1 1210 . 1 1 111 111 TRP CA C 13 54.813 0.064 11 1 . . . . 183 W CA . 16846 1 1211 . 1 1 111 111 TRP CB C 13 27.308 0.019 14 1 . . . . 183 W CB . 16846 1 1212 . 1 1 111 111 TRP CD1 C 13 126.877 0.000 2 1 . . . . 183 W CD1 . 16846 1 1213 . 1 1 111 111 TRP CE3 C 13 120.048 0.000 8 1 . . . . 183 W CE3 . 16846 1 1214 . 1 1 111 111 TRP CH2 C 13 121.551 0.000 5 1 . . . . 183 W CH2 . 16846 1 1215 . 1 1 111 111 TRP CZ2 C 13 114.778 0.079 5 1 . . . . 183 W CZ2 . 16846 1 1216 . 1 1 111 111 TRP CZ3 C 13 120.324 0.000 5 1 . . . . 183 W CZ3 . 16846 1 1217 . 1 1 111 111 TRP N N 15 118.707 0.045 31 1 . . . . 183 W N . 16846 1 1218 . 1 1 111 111 TRP NE1 N 15 129.365 0.018 16 1 . . . . 183 W NE1 . 16846 1 1219 . 1 1 112 112 PRO HA H 1 4.639 0.009 6 1 . . . . 184 P HA . 16846 1 1220 . 1 1 112 112 PRO HB2 H 1 2.374 0.006 6 . . . . . 184 P HB1 . 16846 1 1221 . 1 1 112 112 PRO HB3 H 1 1.957 0.003 3 2 . . . . 184 P HB2 . 16846 1 1222 . 1 1 112 112 PRO HD2 H 1 3.678 0.022 9 . . . . . 184 P HD1 . 16846 1 1223 . 1 1 112 112 PRO HD3 H 1 3.279 0.005 13 2 . . . . 184 P HD2 . 16846 1 1224 . 1 1 112 112 PRO HG2 H 1 1.951 0.011 5 . . . . . 184 P HG# . 16846 1 1225 . 1 1 112 112 PRO HG3 H 1 1.951 0.011 5 . . . . . 184 P HG# . 16846 1 1226 . 1 1 112 112 PRO C C 13 177.287 0.000 1 1 . . . . 184 P C . 16846 1 1227 . 1 1 112 112 PRO CA C 13 64.715 0.185 6 1 . . . . 184 P CA . 16846 1 1228 . 1 1 112 112 PRO CB C 13 32.193 0.085 8 1 . . . . 184 P CB . 16846 1 1229 . 1 1 112 112 PRO CD C 13 50.454 0.068 10 1 . . . . 184 P CD . 16846 1 1230 . 1 1 112 112 PRO CG C 13 27.221 0.088 2 1 . . . . 184 P CG . 16846 1 1231 . 1 1 113 113 ASP H H 1 8.530 0.007 33 1 . . . . 185 D HN . 16846 1 1232 . 1 1 113 113 ASP HA H 1 4.659 0.015 6 1 . . . . 185 D HA . 16846 1 1233 . 1 1 113 113 ASP HB2 H 1 2.651 0.026 9 . . . . . 185 D HB# . 16846 1 1234 . 1 1 113 113 ASP HB3 H 1 2.651 0.026 9 . . . . . 185 D HB# . 16846 1 1235 . 1 1 113 113 ASP C C 13 176.270 0.000 1 1 . . . . 185 D C . 16846 1 1236 . 1 1 113 113 ASP CA C 13 53.900 0.127 5 1 . . . . 185 D CA . 16846 1 1237 . 1 1 113 113 ASP CB C 13 40.767 0.020 9 1 . . . . 185 D CB . 16846 1 1238 . 1 1 113 113 ASP N N 15 115.030 0.042 29 1 . . . . 185 D N . 16846 1 1239 . 1 1 114 114 MET H H 1 7.337 0.014 36 1 . . . . 186 M HN . 16846 1 1240 . 1 1 114 114 MET HA H 1 4.813 0.014 14 1 . . . . 186 M HA . 16846 1 1241 . 1 1 114 114 MET HB2 H 1 1.983 0.006 4 . . . . . 186 M HB1 . 16846 1 1242 . 1 1 114 114 MET HB3 H 1 1.713 0.013 5 2 . . . . 186 M HB2 . 16846 1 1243 . 1 1 114 114 MET HE1 H 1 1.603 0.010 14 . . . . . 186 M HE# . 16846 1 1244 . 1 1 114 114 MET HE2 H 1 1.603 0.010 14 . . . . . 186 M HE# . 16846 1 1245 . 1 1 114 114 MET HE3 H 1 1.603 0.010 14 . . . . . 186 M HE# . 16846 1 1246 . 1 1 114 114 MET HG2 H 1 2.346 0.011 14 . . . . . 186 M HG1 . 16846 1 1247 . 1 1 114 114 MET HG3 H 1 2.020 0.005 5 2 . . . . 186 M HG2 . 16846 1 1248 . 1 1 114 114 MET C C 13 176.429 0.005 2 1 . . . . 186 M C . 16846 1 1249 . 1 1 114 114 MET CA C 13 52.922 0.081 13 1 . . . . 186 M CA . 16846 1 1250 . 1 1 114 114 MET CB C 13 32.861 0.220 8 1 . . . . 186 M CB . 16846 1 1251 . 1 1 114 114 MET CE C 13 17.626 0.085 10 1 . . . . 186 M CE . 16846 1 1252 . 1 1 114 114 MET CG C 13 32.941 0.105 8 1 . . . . 186 M CG . 16846 1 1253 . 1 1 114 114 MET N N 15 117.316 0.039 30 1 . . . . 186 M N . 16846 1 1254 . 1 1 115 115 LYS H H 1 8.346 0.005 31 1 . . . . 187 K HN . 16846 1 1255 . 1 1 115 115 LYS HA H 1 4.375 0.013 8 1 . . . . 187 K HA . 16846 1 1256 . 1 1 115 115 LYS HB2 H 1 1.761 0.052 5 . . . . . 187 K HB# . 16846 1 1257 . 1 1 115 115 LYS HB3 H 1 1.761 0.052 5 . . . . . 187 K HB# . 16846 1 1258 . 1 1 115 115 LYS HE2 H 1 2.950 0.000 1 . . . . . 187 K HE# . 16846 1 1259 . 1 1 115 115 LYS HE3 H 1 2.950 0.000 1 . . . . . 187 K HE# . 16846 1 1260 . 1 1 115 115 LYS HG2 H 1 1.498 0.001 2 . . . . . 187 K HG1 . 16846 1 1261 . 1 1 115 115 LYS HG3 H 1 1.309 0.000 1 2 . . . . 187 K HG2 . 16846 1 1262 . 1 1 115 115 LYS C C 13 175.286 0.000 1 1 . . . . 187 K C . 16846 1 1263 . 1 1 115 115 LYS CA C 13 56.542 0.099 11 1 . . . . 187 K CA . 16846 1 1264 . 1 1 115 115 LYS CB C 13 32.555 0.213 5 1 . . . . 187 K CB . 16846 1 1265 . 1 1 115 115 LYS CD C 13 29.382 0.000 1 1 . . . . 187 K CD . 16846 1 1266 . 1 1 115 115 LYS CE C 13 42.629 0.000 1 1 . . . . 187 K CE . 16846 1 1267 . 1 1 115 115 LYS CG C 13 25.304 0.000 1 1 . . . . 187 K CG . 16846 1 1268 . 1 1 115 115 LYS N N 15 122.284 0.049 28 1 . . . . 187 K N . 16846 1 1269 . 1 1 116 116 ILE H H 1 8.489 0.005 39 1 . . . . 188 I HN . 16846 1 1270 . 1 1 116 116 ILE HA H 1 4.972 0.014 26 1 . . . . 188 I HA . 16846 1 1271 . 1 1 116 116 ILE HB H 1 2.020 0.018 14 1 . . . . 188 I HB . 16846 1 1272 . 1 1 116 116 ILE HD11 H 1 0.837 0.009 23 . . . . . 188 I HD1# . 16846 1 1273 . 1 1 116 116 ILE HD12 H 1 0.837 0.009 23 . . . . . 188 I HD1# . 16846 1 1274 . 1 1 116 116 ILE HD13 H 1 0.837 0.009 23 . . . . . 188 I HD1# . 16846 1 1275 . 1 1 116 116 ILE HG12 H 1 1.644 0.010 10 . . . . . 188 I HG11 . 16846 1 1276 . 1 1 116 116 ILE HG13 H 1 1.361 0.071 10 2 . . . . 188 I HG12 . 16846 1 1277 . 1 1 116 116 ILE HG21 H 1 0.788 0.028 17 . . . . . 188 I HG2# . 16846 1 1278 . 1 1 116 116 ILE HG22 H 1 0.788 0.028 17 . . . . . 188 I HG2# . 16846 1 1279 . 1 1 116 116 ILE HG23 H 1 0.788 0.028 17 . . . . . 188 I HG2# . 16846 1 1280 . 1 1 116 116 ILE C C 13 176.247 0.000 1 1 . . . . 188 I C . 16846 1 1281 . 1 1 116 116 ILE CA C 13 58.608 0.081 19 1 . . . . 188 I CA . 16846 1 1282 . 1 1 116 116 ILE CB C 13 36.954 0.092 8 1 . . . . 188 I CB . 16846 1 1283 . 1 1 116 116 ILE CD1 C 13 11.306 0.046 17 1 . . . . 188 I CD1 . 16846 1 1284 . 1 1 116 116 ILE CG1 C 13 27.685 0.072 4 1 . . . . 188 I CG1 . 16846 1 1285 . 1 1 116 116 ILE CG2 C 13 17.819 0.079 9 1 . . . . 188 I CG2 . 16846 1 1286 . 1 1 116 116 ILE N N 15 125.033 0.054 36 1 . . . . 188 I N . 16846 1 1287 . 1 1 117 117 VAL H H 1 9.438 0.012 41 1 . . . . 189 V HN . 16846 1 1288 . 1 1 117 117 VAL HA H 1 4.043 0.003 4 1 . . . . 189 V HA . 16846 1 1289 . 1 1 117 117 VAL HB H 1 2.108 0.006 8 1 . . . . 189 V HB . 16846 1 1290 . 1 1 117 117 VAL HG11 H 1 0.798 0.012 3 . . . . . 189 V HG1# . 16846 1 1291 . 1 1 117 117 VAL HG12 H 1 0.798 0.012 3 . . . . . 189 V HG1# . 16846 1 1292 . 1 1 117 117 VAL HG13 H 1 0.798 0.012 3 . . . . . 189 V HG1# . 16846 1 1293 . 1 1 117 117 VAL HG21 H 1 0.818 0.007 6 . . . . . 189 V HG2# . 16846 1 1294 . 1 1 117 117 VAL HG22 H 1 0.818 0.007 6 . . . . . 189 V HG2# . 16846 1 1295 . 1 1 117 117 VAL HG23 H 1 0.818 0.007 6 . . . . . 189 V HG2# . 16846 1 1296 . 1 1 117 117 VAL CA C 13 62.149 0.130 3 1 . . . . 189 V CA . 16846 1 1297 . 1 1 117 117 VAL CB C 13 32.520 0.027 4 1 . . . . 189 V CB . 16846 1 1298 . 1 1 117 117 VAL CG1 C 13 21.408 0.000 1 2 . . . . 189 V CG1 . 16846 1 1299 . 1 1 117 117 VAL N N 15 131.801 0.050 31 1 . . . . 189 V N . 16846 1 1300 . 1 1 118 118 ASN H H 1 7.311 0.000 1 1 . . . . 190 N HN . 16846 1 1301 . 1 1 118 118 ASN HA H 1 4.985 0.013 17 1 . . . . 190 N HA . 16846 1 1302 . 1 1 118 118 ASN HB2 H 1 3.420 0.008 8 . . . . . 190 N HB1 . 16846 1 1303 . 1 1 118 118 ASN HB3 H 1 2.167 0.009 10 2 . . . . 190 N HB2 . 16846 1 1304 . 1 1 118 118 ASN HD21 H 1 7.330 0.007 13 2 . . . . 190 N HD21 . 16846 1 1305 . 1 1 118 118 ASN HD22 H 1 5.432 0.008 7 2 . . . . 190 N HD22 . 16846 1 1306 . 1 1 118 118 ASN C C 13 173.904 0.000 1 1 . . . . 190 N C . 16846 1 1307 . 1 1 118 118 ASN CA C 13 51.567 0.179 12 1 . . . . 190 N CA . 16846 1 1308 . 1 1 118 118 ASN CB C 13 38.428 0.139 11 1 . . . . 190 N CB . 16846 1 1309 . 1 1 118 118 ASN ND2 N 15 106.193 0.009 13 1 . . . . 190 N ND2 . 16846 1 1310 . 1 1 119 119 ASN H H 1 8.847 0.013 38 1 . . . . 191 N HN . 16846 1 1311 . 1 1 119 119 ASN HA H 1 5.115 0.014 18 1 . . . . 191 N HA . 16846 1 1312 . 1 1 119 119 ASN HB2 H 1 3.251 0.014 17 . . . . . 191 N HB1 . 16846 1 1313 . 1 1 119 119 ASN HB3 H 1 2.652 0.016 18 2 . . . . 191 N HB2 . 16846 1 1314 . 1 1 119 119 ASN HD21 H 1 6.912 0.013 21 2 . . . . 191 N HD21 . 16846 1 1315 . 1 1 119 119 ASN HD22 H 1 6.620 0.015 21 2 . . . . 191 N HD22 . 16846 1 1316 . 1 1 119 119 ASN C C 13 175.911 0.000 1 1 . . . . 191 N C . 16846 1 1317 . 1 1 119 119 ASN CA C 13 52.017 0.145 15 1 . . . . 191 N CA . 16846 1 1318 . 1 1 119 119 ASN CB C 13 38.525 0.065 21 1 . . . . 191 N CB . 16846 1 1319 . 1 1 119 119 ASN CG C 13 176.387 0.000 1 1 . . . . 191 N CG . 16846 1 1320 . 1 1 119 119 ASN N N 15 125.006 0.041 29 1 . . . . 191 N N . 16846 1 1321 . 1 1 119 119 ASN ND2 N 15 108.915 0.176 28 1 . . . . 191 N ND2 . 16846 1 1322 . 1 1 120 120 ILE H H 1 7.391 0.013 47 1 . . . . 192 I HN . 16846 1 1323 . 1 1 120 120 ILE HA H 1 4.299 0.014 19 1 . . . . 192 I HA . 16846 1 1324 . 1 1 120 120 ILE HB H 1 1.784 0.013 17 1 . . . . 192 I HB . 16846 1 1325 . 1 1 120 120 ILE HD11 H 1 1.027 0.046 23 . . . . . 192 I HD1# . 16846 1 1326 . 1 1 120 120 ILE HD12 H 1 1.027 0.046 23 . . . . . 192 I HD1# . 16846 1 1327 . 1 1 120 120 ILE HD13 H 1 1.027 0.046 23 . . . . . 192 I HD1# . 16846 1 1328 . 1 1 120 120 ILE HG12 H 1 1.551 0.046 13 . . . . . 192 I HG11 . 16846 1 1329 . 1 1 120 120 ILE HG13 H 1 0.664 0.032 17 2 . . . . 192 I HG12 . 16846 1 1330 . 1 1 120 120 ILE HG21 H 1 0.838 0.014 25 . . . . . 192 I HG2# . 16846 1 1331 . 1 1 120 120 ILE HG22 H 1 0.838 0.014 25 . . . . . 192 I HG2# . 16846 1 1332 . 1 1 120 120 ILE HG23 H 1 0.838 0.014 25 . . . . . 192 I HG2# . 16846 1 1333 . 1 1 120 120 ILE C C 13 175.221 0.000 1 1 . . . . 192 I C . 16846 1 1334 . 1 1 120 120 ILE CA C 13 62.730 0.142 13 1 . . . . 192 I CA . 16846 1 1335 . 1 1 120 120 ILE CB C 13 38.378 0.070 12 1 . . . . 192 I CB . 16846 1 1336 . 1 1 120 120 ILE CD1 C 13 14.135 0.069 14 1 . . . . 192 I CD1 . 16846 1 1337 . 1 1 120 120 ILE CG1 C 13 29.484 0.018 16 1 . . . . 192 I CG1 . 16846 1 1338 . 1 1 120 120 ILE CG2 C 13 18.305 0.304 15 1 . . . . 192 I CG2 . 16846 1 1339 . 1 1 120 120 ILE N N 15 123.029 0.043 38 1 . . . . 192 I N . 16846 1 1340 . 1 1 121 121 GLU H H 1 9.082 0.020 41 1 . . . . 193 E HN . 16846 1 1341 . 1 1 121 121 GLU HA H 1 4.709 0.007 6 1 . . . . 193 E HA . 16846 1 1342 . 1 1 121 121 GLU HB2 H 1 1.909 0.009 5 . . . . . 193 E HB# . 16846 1 1343 . 1 1 121 121 GLU HB3 H 1 1.909 0.009 5 . . . . . 193 E HB# . 16846 1 1344 . 1 1 121 121 GLU C C 13 175.246 0.000 1 1 . . . . 193 E C . 16846 1 1345 . 1 1 121 121 GLU CA C 13 54.655 0.100 6 1 . . . . 193 E CA . 16846 1 1346 . 1 1 121 121 GLU CB C 13 32.779 0.130 4 1 . . . . 193 E CB . 16846 1 1347 . 1 1 121 121 GLU CG C 13 36.384 0.000 1 1 . . . . 193 E CG . 16846 1 1348 . 1 1 121 121 GLU N N 15 128.486 0.058 30 1 . . . . 193 E N . 16846 1 1349 . 1 1 122 122 VAL H H 1 8.572 0.005 26 1 . . . . 194 V HN . 16846 1 1350 . 1 1 122 122 VAL HA H 1 4.639 0.009 6 1 . . . . 194 V HA . 16846 1 1351 . 1 1 122 122 VAL HB H 1 1.873 0.008 7 1 . . . . 194 V HB . 16846 1 1352 . 1 1 122 122 VAL HG11 H 1 0.786 0.005 4 . . . . . 194 V HG# . 16846 1 1353 . 1 1 122 122 VAL HG12 H 1 0.786 0.005 4 . . . . . 194 V HG# . 16846 1 1354 . 1 1 122 122 VAL HG13 H 1 0.786 0.005 4 . . . . . 194 V HG# . 16846 1 1355 . 1 1 122 122 VAL HG21 H 1 0.786 0.005 4 . . . . . 194 V HG# . 16846 1 1356 . 1 1 122 122 VAL HG22 H 1 0.786 0.005 4 . . . . . 194 V HG# . 16846 1 1357 . 1 1 122 122 VAL HG23 H 1 0.786 0.005 4 . . . . . 194 V HG# . 16846 1 1358 . 1 1 122 122 VAL C C 13 176.715 0.000 1 1 . . . . 194 V C . 16846 1 1359 . 1 1 122 122 VAL CA C 13 61.372 0.144 6 1 . . . . 194 V CA . 16846 1 1360 . 1 1 122 122 VAL CB C 13 33.088 0.149 4 1 . . . . 194 V CB . 16846 1 1361 . 1 1 122 122 VAL CG1 C 13 22.026 0.105 2 2 . . . . 194 V CG1 . 16846 1 1362 . 1 1 122 122 VAL CG2 C 13 21.134 0.031 2 2 . . . . 194 V CG2 . 16846 1 1363 . 1 1 122 122 VAL N N 15 121.638 0.051 24 1 . . . . 194 V N . 16846 1 1364 . 1 1 123 123 THR H H 1 8.291 0.006 26 1 . . . . 195 T HN . 16846 1 1365 . 1 1 123 123 THR HA H 1 4.154 0.022 4 1 . . . . 195 T HA . 16846 1 1366 . 1 1 123 123 THR HB H 1 4.053 0.001 2 1 . . . . 195 T HB . 16846 1 1367 . 1 1 123 123 THR HG21 H 1 1.183 0.002 5 . . . . . 195 T HG2# . 16846 1 1368 . 1 1 123 123 THR HG22 H 1 1.183 0.002 5 . . . . . 195 T HG2# . 16846 1 1369 . 1 1 123 123 THR HG23 H 1 1.183 0.002 5 . . . . . 195 T HG2# . 16846 1 1370 . 1 1 123 123 THR CA C 13 63.095 0.165 6 1 . . . . 195 T CA . 16846 1 1371 . 1 1 123 123 THR CB C 13 69.463 0.004 4 1 . . . . 195 T CB . 16846 1 1372 . 1 1 123 123 THR CG2 C 13 21.368 0.026 3 1 . . . . 195 T CG2 . 16846 1 1373 . 1 1 123 123 THR N N 15 121.841 0.051 24 1 . . . . 195 T N . 16846 1 1374 . 1 1 124 124 GLY H H 1 8.331 0.015 16 1 . . . . 196 G HN . 16846 1 1375 . 1 1 124 124 GLY HA2 H 1 4.287 0.169 4 . . . . . 196 G HA1 . 16846 1 1376 . 1 1 124 124 GLY HA3 H 1 3.946 0.019 4 2 . . . . 196 G HA2 . 16846 1 1377 . 1 1 124 124 GLY C C 13 177.152 0.000 1 1 . . . . 196 G C . 16846 1 1378 . 1 1 124 124 GLY CA C 13 45.385 0.154 7 1 . . . . 196 G CA . 16846 1 1379 . 1 1 124 124 GLY N N 15 112.369 0.190 14 1 . . . . 196 G N . 16846 1 1380 . 1 1 125 125 GLN H H 1 8.088 0.023 27 1 . . . . 197 Q HN . 16846 1 1381 . 1 1 125 125 GLN HA H 1 4.596 0.013 7 1 . . . . 197 Q HA . 16846 1 1382 . 1 1 125 125 GLN HB2 H 1 1.704 0.010 2 . . . . . 197 Q HB# . 16846 1 1383 . 1 1 125 125 GLN HB3 H 1 1.704 0.010 2 . . . . . 197 Q HB# . 16846 1 1384 . 1 1 125 125 GLN HE21 H 1 7.478 0.020 16 2 . . . . 197 Q HE21 . 16846 1 1385 . 1 1 125 125 GLN HE22 H 1 6.792 0.006 13 2 . . . . 197 Q HE22 . 16846 1 1386 . 1 1 125 125 GLN HG2 H 1 2.138 0.021 2 . . . . . 197 Q HG# . 16846 1 1387 . 1 1 125 125 GLN HG3 H 1 2.138 0.021 2 . . . . . 197 Q HG# . 16846 1 1388 . 1 1 125 125 GLN C C 13 175.365 0.000 1 1 . . . . 197 Q C . 16846 1 1389 . 1 1 125 125 GLN CA C 13 55.665 0.200 7 1 . . . . 197 Q CA . 16846 1 1390 . 1 1 125 125 GLN CB C 13 29.972 0.028 3 1 . . . . 197 Q CB . 16846 1 1391 . 1 1 125 125 GLN CD C 13 180.647 0.016 2 1 . . . . 197 Q CD . 16846 1 1392 . 1 1 125 125 GLN CG C 13 33.842 0.027 3 1 . . . . 197 Q CG . 16846 1 1393 . 1 1 125 125 GLN N N 15 120.133 0.152 25 1 . . . . 197 Q N . 16846 1 1394 . 1 1 125 125 GLN NE2 N 15 112.036 0.190 23 1 . . . . 197 Q NE2 . 16846 1 1395 . 1 1 126 126 ALA H H 1 8.271 0.009 19 1 . . . . 198 A HN . 16846 1 1396 . 1 1 126 126 ALA HA H 1 4.449 0.093 3 1 . . . . 198 A HA . 16846 1 1397 . 1 1 126 126 ALA HB1 H 1 1.312 0.028 2 . . . . . 198 A HB# . 16846 1 1398 . 1 1 126 126 ALA HB2 H 1 1.312 0.028 2 . . . . . 198 A HB# . 16846 1 1399 . 1 1 126 126 ALA HB3 H 1 1.312 0.028 2 . . . . . 198 A HB# . 16846 1 1400 . 1 1 126 126 ALA CA C 13 50.612 0.039 3 1 . . . . 198 A CA . 16846 1 1401 . 1 1 126 126 ALA CB C 13 18.267 0.000 1 1 . . . . 198 A CB . 16846 1 1402 . 1 1 126 126 ALA N N 15 127.138 0.045 17 1 . . . . 198 A N . 16846 1 1403 . 1 1 128 128 PRO HA H 1 4.423 0.009 10 1 . . . . 200 P HA . 16846 1 1404 . 1 1 128 128 PRO HB2 H 1 2.268 0.009 7 . . . . . 200 P HB1 . 16846 1 1405 . 1 1 128 128 PRO HB3 H 1 1.926 0.003 6 2 . . . . 200 P HB2 . 16846 1 1406 . 1 1 128 128 PRO HD2 H 1 3.784 0.008 4 . . . . . 200 P HD1 . 16846 1 1407 . 1 1 128 128 PRO HD3 H 1 3.621 0.010 6 2 . . . . 200 P HD2 . 16846 1 1408 . 1 1 128 128 PRO HG2 H 1 2.013 0.011 5 . . . . . 200 P HG# . 16846 1 1409 . 1 1 128 128 PRO HG3 H 1 2.013 0.011 5 . . . . . 200 P HG# . 16846 1 1410 . 1 1 128 128 PRO C C 13 177.245 0.000 1 1 . . . . 200 P C . 16846 1 1411 . 1 1 128 128 PRO CA C 13 63.373 0.146 7 1 . . . . 200 P CA . 16846 1 1412 . 1 1 128 128 PRO CB C 13 32.210 0.023 9 1 . . . . 200 P CB . 16846 1 1413 . 1 1 128 128 PRO CD C 13 50.626 0.010 4 1 . . . . 200 P CD . 16846 1 1414 . 1 1 128 128 PRO CG C 13 27.378 0.029 6 1 . . . . 200 P CG . 16846 1 1415 . 1 1 129 129 GLY H H 1 8.064 0.006 24 1 . . . . 201 G HN . 16846 1 1416 . 1 1 129 129 GLY HA2 H 1 4.251 0.082 2 . . . . . 201 G HA1 . 16846 1 1417 . 1 1 129 129 GLY HA3 H 1 4.001 0.096 4 2 . . . . 201 G HA2 . 16846 1 1418 . 1 1 129 129 GLY CA C 13 44.452 0.037 3 1 . . . . 201 G CA . 16846 1 1419 . 1 1 129 129 GLY N N 15 108.770 0.036 22 1 . . . . 201 G N . 16846 1 1420 . 1 1 131 131 PRO C C 13 176.088 0.000 1 1 . . . . 203 P C . 16846 1 1421 . 1 1 131 131 PRO CA C 13 62.895 0.000 2 1 . . . . 203 P CA . 16846 1 1422 . 1 1 131 131 PRO CB C 13 31.964 0.000 2 1 . . . . 203 P CB . 16846 1 stop_ save_