data_5918 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5918 _Entry.Title ; Multiple time-scale dynamics of homologous thermophilic and mesophilic ribonuclease HI enzymes ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-08-21 _Entry.Accession_date 2003-08-25 _Entry.Last_release_date 2004-07-23 _Entry.Original_release_date 2004-07-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Joel Butterwick . A. . 5918 2 Loria Patrick . J. . 5918 3 Nathan Astrof . S. . 5918 4 Christopher Kroenke . D. . 5918 5 Roger Cole . . . 5918 6 Mark Rance . . . 5918 7 Arthur Palmer . G. III 5918 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5918 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 439 5918 '15N chemical shifts' 149 5918 '1H chemical shifts' 149 5918 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 . . 2004-07-23 2003-08-21 original author . 5918 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5918 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15165855 _Citation.Full_citation . _Citation.Title ; Multiple time-scale backbone dynamics of homologous thermophilic and mesophilic ribonuclease HI enzymes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 339 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 855 _Citation.Page_last 871 _Citation.Year 2004 _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 Joel Butterwick . A. . 5918 1 2 Loria Patrick . J. . 5918 1 3 Nathan Astrof . S. . 5918 1 4 Christopher Kroenke . D. . 5918 1 5 Roger Cole . . . 5918 1 6 Mark Rance . . . 5918 1 7 Arthur Palmer . G. III 5918 1 stop_ save_ save_Ref._1 _Citation.Sf_category citations _Citation.Sf_framecode Ref._1 _Citation.Entry_ID 5918 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10090773 _Citation.Full_citation ; Hollien J, Marqusee S. A thermodynamic comparison of mesophilic and thermophilic ribonucleases H. Biochemistry. 1999 Mar 23;38(12):3831-6. ; _Citation.Title 'A thermodynamic comparison of mesophilic and thermophilic ribonucleases H.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 38 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 3831 _Citation.Page_last 3836 _Citation.Year 1999 _Citation.Details ; The mechanisms by which thermophilic proteins attain their increased thermostability remain unclear, as usually the sequence and structure of these proteins are very similar to those of their mesophilic homologues. To gain insight into the basis of thermostability, we have determined protein stability curves describing the temperature dependence of the free energy of unfolding for two ribonucleases H, one from the mesophile Escherichia coli and one from the thermophile Thermus thermophilus. The circular dichroism signal was monitored as a function of temperature and guanidinium chloride concentration, and the resulting free energies of unfolding were fit to the Gibbs-Helmholtz equation to obtain a set of thermodynamic parameters for these proteins. Although the maximal stabilities for these proteins occur at similar temperatures, the heat capacity of unfolding for T. thermophilus RNase H is lower, resulting in a smaller temperature dependence of the free energy of unfolding and therefore a higher thermal melting temperature. In addition, the stabilities of these proteins are similar at the optimal growth temperatures for their respective organisms, suggesting that a balance of thermodynamic stability and flexibility is important for function. ; 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 J Hollien J. . . 5918 2 2 S Marqusee S. . . 5918 2 stop_ save_ save_Ref._2 _Citation.Sf_category citations _Citation.Sf_framecode Ref._2 _Citation.Entry_ID 5918 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10570131 _Citation.Full_citation ; Hollien J, Marqusee S. Structural distribution of stability in a thermophilic enzyme. Proc Natl Acad Sci U S A. 1999 Nov 23;96(24):13674-8. ; _Citation.Title 'Structural distribution of stability in a thermophilic enzyme.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 96 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0027-8424 _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 13674 _Citation.Page_last 13678 _Citation.Year 1999 _Citation.Details ; Stability parameters for individual residues in Thermus thermophilus cysteine-free RNase H were determined by native state hydrogen exchange, thus providing a unique comparison of regional thermodynamics between thermophilic and mesophilic homologues. The general distribution of stability in the thermophilic protein is similar to that of its mesophilic homologue, with a proportional increase in stability for almost all residues. As a consequence, the residue-specific stabilities of the two proteins are remarkably similar under conditions where their global stabilities are the same. These results indicate that T. thermophilus RNase H is stabilized in a delocalized fashion, preserving a finely tuned balance of stabilizing interactions throughout the structure. Therefore, although protein stability can be altered by single amino acid substitution, evolution for optimal function may require more subtle and delocalized mechanisms. ; 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 J Hollien J. . . 5918 3 2 S Marqusee S. . . 5918 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ttRNH_RNase_H _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ttRNH_RNase_H _Assembly.Entry_ID 5918 _Assembly.ID 1 _Assembly.Name 'Thermus thermophilus Ribonuclease HI' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.1.26.4 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5918 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ttRNH monomer' 1 $ttRNH . . . native . . . . . 5918 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1RIL . 'T. thermophilus Ribonuclease H' . . . ; Residue numbering is different between PDB file 1RIL and current entry: PDB entry 1ril is based on E. coli ribonuclease HI numbering (ie. first ttRNH residue is Met -4), while this BMRB entry uses an independent numbering system (ie. first ttRNH residue is Met 1). In addition, all Cys residues have been replaced by Ala or Ser in this protein: C17A, C45S, C67A, C154S. ; 5918 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Thermus thermophilus Ribonuclease HI' system 5918 1 'ttRNH, RNase H' abbreviation 5918 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'RNA degradation in RNA-DNA hybrids' 5918 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ttRNH _Entity.Sf_category entity _Entity.Sf_framecode ttRNH _Entity.Entry_ID 5918 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Ribonuclease HI' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MNPSPRKRVALFTDGAALGN PGPGGWAALLRFHAHEKLLS GGEASTTNNRMELKAAIEGL KALKEPAEVDLYTDSHYLKK AFTEGWLEGWRKRGWRTAEG KPVKNRDLWEALLLAMAPHR VRFHFVKGHTGHPENERVDR EARRQAQSQAKTPSPPRAPT LFHEEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 166 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 7277 . dG85_ttRNH . . . . . 100.00 165 99.40 99.40 7.71e-113 . . . . 5918 1 2 no PDB 1RIL . "Crystal Structure Of Ribonuclease H From Thermus Thermophilus Hb8 Refined At 2.8 Angstroms Resolution" . . . . . 100.00 166 97.59 97.59 6.05e-114 . . . . 5918 1 3 no DBJ BAD71379 . "ribonuclease H (RNase H) [Thermus thermophilus HB8]" . . . . . 100.00 166 97.59 97.59 6.05e-114 . . . . 5918 1 4 no EMBL CAA43026 . "ribonuclease h [Thermus thermophilus HB8]" . . . . . 100.00 166 97.59 97.59 7.00e-113 . . . . 5918 1 5 no PIR A42673 . "ribonuclease H (EC 3.1.26.4) - Thermus aquaticus" . . . . . 100.00 166 97.59 97.59 6.05e-114 . . . . 5918 1 6 no REF WP_011228761 . "ribonuclease HI [Thermus thermophilus]" . . . . . 100.00 166 97.59 97.59 6.05e-114 . . . . 5918 1 7 no REF YP_144822 . "ribonuclease H [Thermus thermophilus HB8]" . . . . . 100.00 166 97.59 97.59 6.05e-114 . . . . 5918 1 8 no SP P29253 . "RecName: Full=Ribonuclease H; Short=RNase H [Thermus thermophilus HB8]" . . . . . 100.00 166 97.59 97.59 6.05e-114 . . . . 5918 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID C17A/C45S/C67A/C154S variant 5918 1 'Ribonuclease HI' common 5918 1 'RNase H' abbreviation 5918 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 . MET . 5918 1 2 . ASN . 5918 1 3 . PRO . 5918 1 4 . SER . 5918 1 5 . PRO . 5918 1 6 . ARG . 5918 1 7 . LYS . 5918 1 8 . ARG . 5918 1 9 . VAL . 5918 1 10 . ALA . 5918 1 11 . LEU . 5918 1 12 . PHE . 5918 1 13 . THR . 5918 1 14 . ASP . 5918 1 15 . GLY . 5918 1 16 . ALA . 5918 1 17 . ALA . 5918 1 18 . LEU . 5918 1 19 . GLY . 5918 1 20 . ASN . 5918 1 21 . PRO . 5918 1 22 . GLY . 5918 1 23 . PRO . 5918 1 24 . GLY . 5918 1 25 . GLY . 5918 1 26 . TRP . 5918 1 27 . ALA . 5918 1 28 . ALA . 5918 1 29 . LEU . 5918 1 30 . LEU . 5918 1 31 . ARG . 5918 1 32 . PHE . 5918 1 33 . HIS . 5918 1 34 . ALA . 5918 1 35 . HIS . 5918 1 36 . GLU . 5918 1 37 . LYS . 5918 1 38 . LEU . 5918 1 39 . LEU . 5918 1 40 . SER . 5918 1 41 . GLY . 5918 1 42 . GLY . 5918 1 43 . GLU . 5918 1 44 . ALA . 5918 1 45 . SER . 5918 1 46 . THR . 5918 1 47 . THR . 5918 1 48 . ASN . 5918 1 49 . ASN . 5918 1 50 . ARG . 5918 1 51 . MET . 5918 1 52 . GLU . 5918 1 53 . LEU . 5918 1 54 . LYS . 5918 1 55 . ALA . 5918 1 56 . ALA . 5918 1 57 . ILE . 5918 1 58 . GLU . 5918 1 59 . GLY . 5918 1 60 . LEU . 5918 1 61 . LYS . 5918 1 62 . ALA . 5918 1 63 . LEU . 5918 1 64 . LYS . 5918 1 65 . GLU . 5918 1 66 . PRO . 5918 1 67 . ALA . 5918 1 68 . GLU . 5918 1 69 . VAL . 5918 1 70 . ASP . 5918 1 71 . LEU . 5918 1 72 . TYR . 5918 1 73 . THR . 5918 1 74 . ASP . 5918 1 75 . SER . 5918 1 76 . HIS . 5918 1 77 . TYR . 5918 1 78 . LEU . 5918 1 79 . LYS . 5918 1 80 . LYS . 5918 1 81 . ALA . 5918 1 82 . PHE . 5918 1 83 . THR . 5918 1 84 . GLU . 5918 1 85 . GLY . 5918 1 86 . TRP . 5918 1 87 . LEU . 5918 1 88 . GLU . 5918 1 89 . GLY . 5918 1 90 . TRP . 5918 1 91 . ARG . 5918 1 92 . LYS . 5918 1 93 . ARG . 5918 1 94 . GLY . 5918 1 95 . TRP . 5918 1 96 . ARG . 5918 1 97 . THR . 5918 1 98 . ALA . 5918 1 99 . GLU . 5918 1 100 . GLY . 5918 1 101 . LYS . 5918 1 102 . PRO . 5918 1 103 . VAL . 5918 1 104 . LYS . 5918 1 105 . ASN . 5918 1 106 . ARG . 5918 1 107 . ASP . 5918 1 108 . LEU . 5918 1 109 . TRP . 5918 1 110 . GLU . 5918 1 111 . ALA . 5918 1 112 . LEU . 5918 1 113 . LEU . 5918 1 114 . LEU . 5918 1 115 . ALA . 5918 1 116 . MET . 5918 1 117 . ALA . 5918 1 118 . PRO . 5918 1 119 . HIS . 5918 1 120 . ARG . 5918 1 121 . VAL . 5918 1 122 . ARG . 5918 1 123 . PHE . 5918 1 124 . HIS . 5918 1 125 . PHE . 5918 1 126 . VAL . 5918 1 127 . LYS . 5918 1 128 . GLY . 5918 1 129 . HIS . 5918 1 130 . THR . 5918 1 131 . GLY . 5918 1 132 . HIS . 5918 1 133 . PRO . 5918 1 134 . GLU . 5918 1 135 . ASN . 5918 1 136 . GLU . 5918 1 137 . ARG . 5918 1 138 . VAL . 5918 1 139 . ASP . 5918 1 140 . ARG . 5918 1 141 . GLU . 5918 1 142 . ALA . 5918 1 143 . ARG . 5918 1 144 . ARG . 5918 1 145 . GLN . 5918 1 146 . ALA . 5918 1 147 . GLN . 5918 1 148 . SER . 5918 1 149 . GLN . 5918 1 150 . ALA . 5918 1 151 . LYS . 5918 1 152 . THR . 5918 1 153 . PRO . 5918 1 154 . SER . 5918 1 155 . PRO . 5918 1 156 . PRO . 5918 1 157 . ARG . 5918 1 158 . ALA . 5918 1 159 . PRO . 5918 1 160 . THR . 5918 1 161 . LEU . 5918 1 162 . PHE . 5918 1 163 . HIS . 5918 1 164 . GLU . 5918 1 165 . GLU . 5918 1 166 . ALA . 5918 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 . MET 1 1 5918 1 . ASN 2 2 5918 1 . PRO 3 3 5918 1 . SER 4 4 5918 1 . PRO 5 5 5918 1 . ARG 6 6 5918 1 . LYS 7 7 5918 1 . ARG 8 8 5918 1 . VAL 9 9 5918 1 . ALA 10 10 5918 1 . LEU 11 11 5918 1 . PHE 12 12 5918 1 . THR 13 13 5918 1 . ASP 14 14 5918 1 . GLY 15 15 5918 1 . ALA 16 16 5918 1 . ALA 17 17 5918 1 . LEU 18 18 5918 1 . GLY 19 19 5918 1 . ASN 20 20 5918 1 . PRO 21 21 5918 1 . GLY 22 22 5918 1 . PRO 23 23 5918 1 . GLY 24 24 5918 1 . GLY 25 25 5918 1 . TRP 26 26 5918 1 . ALA 27 27 5918 1 . ALA 28 28 5918 1 . LEU 29 29 5918 1 . LEU 30 30 5918 1 . ARG 31 31 5918 1 . PHE 32 32 5918 1 . HIS 33 33 5918 1 . ALA 34 34 5918 1 . HIS 35 35 5918 1 . GLU 36 36 5918 1 . LYS 37 37 5918 1 . LEU 38 38 5918 1 . LEU 39 39 5918 1 . SER 40 40 5918 1 . GLY 41 41 5918 1 . GLY 42 42 5918 1 . GLU 43 43 5918 1 . ALA 44 44 5918 1 . SER 45 45 5918 1 . THR 46 46 5918 1 . THR 47 47 5918 1 . ASN 48 48 5918 1 . ASN 49 49 5918 1 . ARG 50 50 5918 1 . MET 51 51 5918 1 . GLU 52 52 5918 1 . LEU 53 53 5918 1 . LYS 54 54 5918 1 . ALA 55 55 5918 1 . ALA 56 56 5918 1 . ILE 57 57 5918 1 . GLU 58 58 5918 1 . GLY 59 59 5918 1 . LEU 60 60 5918 1 . LYS 61 61 5918 1 . ALA 62 62 5918 1 . LEU 63 63 5918 1 . LYS 64 64 5918 1 . GLU 65 65 5918 1 . PRO 66 66 5918 1 . ALA 67 67 5918 1 . GLU 68 68 5918 1 . VAL 69 69 5918 1 . ASP 70 70 5918 1 . LEU 71 71 5918 1 . TYR 72 72 5918 1 . THR 73 73 5918 1 . ASP 74 74 5918 1 . SER 75 75 5918 1 . HIS 76 76 5918 1 . TYR 77 77 5918 1 . LEU 78 78 5918 1 . LYS 79 79 5918 1 . LYS 80 80 5918 1 . ALA 81 81 5918 1 . PHE 82 82 5918 1 . THR 83 83 5918 1 . GLU 84 84 5918 1 . GLY 85 85 5918 1 . TRP 86 86 5918 1 . LEU 87 87 5918 1 . GLU 88 88 5918 1 . GLY 89 89 5918 1 . TRP 90 90 5918 1 . ARG 91 91 5918 1 . LYS 92 92 5918 1 . ARG 93 93 5918 1 . GLY 94 94 5918 1 . TRP 95 95 5918 1 . ARG 96 96 5918 1 . THR 97 97 5918 1 . ALA 98 98 5918 1 . GLU 99 99 5918 1 . GLY 100 100 5918 1 . LYS 101 101 5918 1 . PRO 102 102 5918 1 . VAL 103 103 5918 1 . LYS 104 104 5918 1 . ASN 105 105 5918 1 . ARG 106 106 5918 1 . ASP 107 107 5918 1 . LEU 108 108 5918 1 . TRP 109 109 5918 1 . GLU 110 110 5918 1 . ALA 111 111 5918 1 . LEU 112 112 5918 1 . LEU 113 113 5918 1 . LEU 114 114 5918 1 . ALA 115 115 5918 1 . MET 116 116 5918 1 . ALA 117 117 5918 1 . PRO 118 118 5918 1 . HIS 119 119 5918 1 . ARG 120 120 5918 1 . VAL 121 121 5918 1 . ARG 122 122 5918 1 . PHE 123 123 5918 1 . HIS 124 124 5918 1 . PHE 125 125 5918 1 . VAL 126 126 5918 1 . LYS 127 127 5918 1 . GLY 128 128 5918 1 . HIS 129 129 5918 1 . THR 130 130 5918 1 . GLY 131 131 5918 1 . HIS 132 132 5918 1 . PRO 133 133 5918 1 . GLU 134 134 5918 1 . ASN 135 135 5918 1 . GLU 136 136 5918 1 . ARG 137 137 5918 1 . VAL 138 138 5918 1 . ASP 139 139 5918 1 . ARG 140 140 5918 1 . GLU 141 141 5918 1 . ALA 142 142 5918 1 . ARG 143 143 5918 1 . ARG 144 144 5918 1 . GLN 145 145 5918 1 . ALA 146 146 5918 1 . GLN 147 147 5918 1 . SER 148 148 5918 1 . GLN 149 149 5918 1 . ALA 150 150 5918 1 . LYS 151 151 5918 1 . THR 152 152 5918 1 . PRO 153 153 5918 1 . SER 154 154 5918 1 . PRO 155 155 5918 1 . PRO 156 156 5918 1 . ARG 157 157 5918 1 . ALA 158 158 5918 1 . PRO 159 159 5918 1 . THR 160 160 5918 1 . LEU 161 161 5918 1 . PHE 162 162 5918 1 . HIS 163 163 5918 1 . GLU 164 164 5918 1 . GLU 165 165 5918 1 . ALA 166 166 5918 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 5918 _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 $ttRNH . 274 . . 'Thermus thermophilus' 'Thermus thermophilus' . . Eubacteria . Thermus thermophilus HB8 . . . . . . . . . . . . . . . rnhA . . . . 5918 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 5918 _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 $ttRNH . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21-Gold (DE3)' . . . . . . . . . . . . . . . . . . . ; Plasmid used for overexpression was obtaind from Dr. Susan Marqusee: a pAED4 vector with synthesized rnhA gene that has codons optimized for expression in E. coli (see Ref. 1). ; . . 5918 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5918 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Ribonuclease HI' '[U-90% 2H; U-96% 13C; U-96% 15N]' . . 1 $ttRNH . . 0.3 . . mM . . . . 5918 1 2 'sodium acetate-d3' . . . . . . . 100 . . mM . . . . 5918 1 3 'sodium azide' . . . . . . . 0.02 . . % . . . . 5918 1 4 D2O . . . . . . . 10 . . % . . . . 5918 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 5918 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 0.1 na 5918 1 temperature 310 1 K 5918 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5918 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5918 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 5918 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 5918 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '[1H,15N]-TROSY Triple-Resonance' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5918 1 2 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5918 1 3 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5918 1 4 HN(COCA)CB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5918 1 5 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5918 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5918 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '[1H,15N]-TROSY Triple-Resonance' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'All 1H and 15N resonances reported are for the TROSY peak at 14.1 T.' save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5918 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'All 1H and 15N resonances reported are for the TROSY peak at 14.1 T.' save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5918 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'All 1H and 15N resonances reported are for the TROSY peak at 14.1 T.' save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5918 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(COCA)CB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'All 1H and 15N resonances reported are for the TROSY peak at 14.1 T.' save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5918 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'All 1H and 15N resonances reported are for the TROSY peak at 14.1 T.' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5918 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5918 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1.000000000 . . . . . . . . . 5918 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5918 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5918 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '[1H,15N]-TROSY Triple-Resonance' 1 $sample_1 . 5918 1 2 HNCA 1 $sample_1 . 5918 1 3 HN(CO)CA 1 $sample_1 . 5918 1 4 HN(COCA)CB 1 $sample_1 . 5918 1 5 HNCO 1 $sample_1 . 5918 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 5 5 PRO C C 13 177.100 0.200 . 1 . . . . . . . . 5918 1 2 . 1 1 5 5 PRO CA C 13 62.900 0.200 . 1 . . . . . . . . 5918 1 3 . 1 1 5 5 PRO CB C 13 31.700 0.200 . 1 . . . . . . . . 5918 1 4 . 1 1 6 6 ARG N N 15 122.700 0.050 . 1 . . . . . . . . 5918 1 5 . 1 1 6 6 ARG H H 1 8.210 0.010 . 1 . . . . . . . . 5918 1 6 . 1 1 6 6 ARG C C 13 176.500 0.200 . 1 . . . . . . . . 5918 1 7 . 1 1 6 6 ARG CA C 13 55.800 0.200 . 1 . . . . . . . . 5918 1 8 . 1 1 6 6 ARG CB C 13 31.400 0.200 . 1 . . . . . . . . 5918 1 9 . 1 1 7 7 LYS N N 15 124.800 0.050 . 1 . . . . . . . . 5918 1 10 . 1 1 7 7 LYS H H 1 8.340 0.010 . 1 . . . . . . . . 5918 1 11 . 1 1 7 7 LYS C C 13 175.300 0.200 . 1 . . . . . . . . 5918 1 12 . 1 1 7 7 LYS CA C 13 55.800 0.200 . 1 . . . . . . . . 5918 1 13 . 1 1 7 7 LYS CB C 13 32.800 0.200 . 1 . . . . . . . . 5918 1 14 . 1 1 8 8 ARG N N 15 124.200 0.050 . 1 . . . . . . . . 5918 1 15 . 1 1 8 8 ARG H H 1 8.140 0.010 . 1 . . . . . . . . 5918 1 16 . 1 1 8 8 ARG C C 13 176.200 0.200 . 1 . . . . . . . . 5918 1 17 . 1 1 8 8 ARG CA C 13 55.200 0.200 . 1 . . . . . . . . 5918 1 18 . 1 1 8 8 ARG CB C 13 30.800 0.200 . 1 . . . . . . . . 5918 1 19 . 1 1 9 9 VAL N N 15 125.500 0.050 . 1 . . . . . . . . 5918 1 20 . 1 1 9 9 VAL H H 1 8.620 0.010 . 1 . . . . . . . . 5918 1 21 . 1 1 9 9 VAL C C 13 173.500 0.200 . 1 . . . . . . . . 5918 1 22 . 1 1 9 9 VAL CA C 13 60.200 0.200 . 1 . . . . . . . . 5918 1 23 . 1 1 9 9 VAL CB C 13 35.500 0.200 . 1 . . . . . . . . 5918 1 24 . 1 1 10 10 ALA N N 15 130.400 0.050 . 1 . . . . . . . . 5918 1 25 . 1 1 10 10 ALA H H 1 8.130 0.010 . 1 . . . . . . . . 5918 1 26 . 1 1 10 10 ALA C C 13 174.300 0.200 . 1 . . . . . . . . 5918 1 27 . 1 1 10 10 ALA CA C 13 50.000 0.200 . 1 . . . . . . . . 5918 1 28 . 1 1 10 10 ALA CB C 13 20.900 0.200 . 1 . . . . . . . . 5918 1 29 . 1 1 11 11 LEU N N 15 126.500 0.050 . 1 . . . . . . . . 5918 1 30 . 1 1 11 11 LEU H H 1 8.730 0.010 . 1 . . . . . . . . 5918 1 31 . 1 1 11 11 LEU C C 13 173.300 0.200 . 1 . . . . . . . . 5918 1 32 . 1 1 11 11 LEU CA C 13 52.500 0.200 . 1 . . . . . . . . 5918 1 33 . 1 1 11 11 LEU CB C 13 45.400 0.200 . 1 . . . . . . . . 5918 1 34 . 1 1 12 12 PHE N N 15 127.900 0.050 . 1 . . . . . . . . 5918 1 35 . 1 1 12 12 PHE H H 1 9.190 0.010 . 1 . . . . . . . . 5918 1 36 . 1 1 12 12 PHE C C 13 176.400 0.200 . 1 . . . . . . . . 5918 1 37 . 1 1 12 12 PHE CA C 13 55.500 0.200 . 1 . . . . . . . . 5918 1 38 . 1 1 12 12 PHE CB C 13 40.300 0.200 . 1 . . . . . . . . 5918 1 39 . 1 1 13 13 THR N N 15 113.000 0.050 . 1 . . . . . . . . 5918 1 40 . 1 1 13 13 THR H H 1 7.900 0.010 . 1 . . . . . . . . 5918 1 41 . 1 1 13 13 THR C C 13 175.000 0.200 . 1 . . . . . . . . 5918 1 42 . 1 1 13 13 THR CA C 13 59.800 0.200 . 1 . . . . . . . . 5918 1 43 . 1 1 13 13 THR CB C 13 70.900 0.200 . 1 . . . . . . . . 5918 1 44 . 1 1 14 14 ASP N N 15 123.000 0.050 . 1 . . . . . . . . 5918 1 45 . 1 1 14 14 ASP H H 1 8.830 0.010 . 1 . . . . . . . . 5918 1 46 . 1 1 14 14 ASP C C 13 173.000 0.200 . 1 . . . . . . . . 5918 1 47 . 1 1 14 14 ASP CA C 13 53.800 0.200 . 1 . . . . . . . . 5918 1 48 . 1 1 14 14 ASP CB C 13 44.100 0.200 . 1 . . . . . . . . 5918 1 49 . 1 1 15 15 GLY N N 15 107.900 0.050 . 1 . . . . . . . . 5918 1 50 . 1 1 15 15 GLY H H 1 8.280 0.010 . 1 . . . . . . . . 5918 1 51 . 1 1 15 15 GLY C C 13 170.400 0.200 . 1 . . . . . . . . 5918 1 52 . 1 1 15 15 GLY CA C 13 44.900 0.200 . 1 . . . . . . . . 5918 1 53 . 1 1 16 16 ALA N N 15 123.700 0.050 . 1 . . . . . . . . 5918 1 54 . 1 1 16 16 ALA H H 1 8.920 0.010 . 1 . . . . . . . . 5918 1 55 . 1 1 16 16 ALA C C 13 175.400 0.200 . 1 . . . . . . . . 5918 1 56 . 1 1 16 16 ALA CA C 13 51.400 0.200 . 1 . . . . . . . . 5918 1 57 . 1 1 16 16 ALA CB C 13 22.700 0.200 . 1 . . . . . . . . 5918 1 58 . 1 1 17 17 ALA N N 15 121.700 0.050 . 1 . . . . . . . . 5918 1 59 . 1 1 17 17 ALA H H 1 8.380 0.010 . 1 . . . . . . . . 5918 1 60 . 1 1 17 17 ALA C C 13 177.300 0.200 . 1 . . . . . . . . 5918 1 61 . 1 1 17 17 ALA CA C 13 51.000 0.200 . 1 . . . . . . . . 5918 1 62 . 1 1 17 17 ALA CB C 13 22.000 0.200 . 1 . . . . . . . . 5918 1 63 . 1 1 18 18 LEU N N 15 122.400 0.050 . 1 . . . . . . . . 5918 1 64 . 1 1 18 18 LEU H H 1 8.870 0.010 . 1 . . . . . . . . 5918 1 65 . 1 1 18 18 LEU C C 13 176.600 0.200 . 1 . . . . . . . . 5918 1 66 . 1 1 18 18 LEU CA C 13 53.500 0.200 . 1 . . . . . . . . 5918 1 67 . 1 1 18 18 LEU CB C 13 40.300 0.200 . 1 . . . . . . . . 5918 1 68 . 1 1 19 19 GLY N N 15 106.600 0.050 . 1 . . . . . . . . 5918 1 69 . 1 1 19 19 GLY H H 1 7.030 0.010 . 1 . . . . . . . . 5918 1 70 . 1 1 19 19 GLY C C 13 171.000 0.200 . 1 . . . . . . . . 5918 1 71 . 1 1 19 19 GLY CA C 13 44.000 0.200 . 1 . . . . . . . . 5918 1 72 . 1 1 20 20 ASN N N 15 118.200 0.050 . 1 . . . . . . . . 5918 1 73 . 1 1 20 20 ASN H H 1 8.240 0.010 . 1 . . . . . . . . 5918 1 74 . 1 1 20 20 ASN CA C 13 50.400 0.200 . 1 . . . . . . . . 5918 1 75 . 1 1 20 20 ASN CB C 13 36.800 0.200 . 1 . . . . . . . . 5918 1 76 . 1 1 21 21 PRO C C 13 177.100 0.200 . 1 . . . . . . . . 5918 1 77 . 1 1 21 21 PRO CA C 13 62.700 0.200 . 1 . . . . . . . . 5918 1 78 . 1 1 21 21 PRO CB C 13 35.000 0.200 . 1 . . . . . . . . 5918 1 79 . 1 1 22 22 GLY N N 15 108.100 0.050 . 1 . . . . . . . . 5918 1 80 . 1 1 22 22 GLY H H 1 8.860 0.010 . 1 . . . . . . . . 5918 1 81 . 1 1 22 22 GLY CA C 13 45.300 0.200 . 1 . . . . . . . . 5918 1 82 . 1 1 23 23 PRO C C 13 176.400 0.010 . 1 . . . . . . . . 5918 1 83 . 1 1 23 23 PRO CA C 13 63.200 0.200 . 1 . . . . . . . . 5918 1 84 . 1 1 23 23 PRO CB C 13 31.700 0.200 . 1 . . . . . . . . 5918 1 85 . 1 1 24 24 GLY N N 15 110.300 0.050 . 1 . . . . . . . . 5918 1 86 . 1 1 24 24 GLY H H 1 8.820 0.010 . 1 . . . . . . . . 5918 1 87 . 1 1 24 24 GLY C C 13 171.500 0.200 . 1 . . . . . . . . 5918 1 88 . 1 1 24 24 GLY CA C 13 44.900 0.200 . 1 . . . . . . . . 5918 1 89 . 1 1 25 25 GLY N N 15 107.300 0.050 . 1 . . . . . . . . 5918 1 90 . 1 1 25 25 GLY H H 1 8.880 0.010 . 1 . . . . . . . . 5918 1 91 . 1 1 25 25 GLY C C 13 170.800 0.200 . 1 . . . . . . . . 5918 1 92 . 1 1 25 25 GLY CA C 13 45.100 0.200 . 1 . . . . . . . . 5918 1 93 . 1 1 26 26 TRP N N 15 119.100 0.050 . 1 . . . . . . . . 5918 1 94 . 1 1 26 26 TRP H H 1 8.430 0.010 . 1 . . . . . . . . 5918 1 95 . 1 1 26 26 TRP C C 13 174.000 0.200 . 1 . . . . . . . . 5918 1 96 . 1 1 26 26 TRP CA C 13 54.200 0.200 . 1 . . . . . . . . 5918 1 97 . 1 1 26 26 TRP CB C 13 32.700 0.200 . 1 . . . . . . . . 5918 1 98 . 1 1 27 27 ALA N N 15 120.500 0.050 . 1 . . . . . . . . 5918 1 99 . 1 1 27 27 ALA H H 1 8.870 0.010 . 1 . . . . . . . . 5918 1 100 . 1 1 27 27 ALA C C 13 174.200 0.200 . 1 . . . . . . . . 5918 1 101 . 1 1 27 27 ALA CA C 13 51.800 0.200 . 1 . . . . . . . . 5918 1 102 . 1 1 27 27 ALA CB C 13 22.800 0.200 . 1 . . . . . . . . 5918 1 103 . 1 1 28 28 ALA N N 15 125.200 0.050 . 1 . . . . . . . . 5918 1 104 . 1 1 28 28 ALA H H 1 9.450 0.010 . 1 . . . . . . . . 5918 1 105 . 1 1 28 28 ALA C C 13 174.000 0.200 . 1 . . . . . . . . 5918 1 106 . 1 1 28 28 ALA CA C 13 50.000 0.200 . 1 . . . . . . . . 5918 1 107 . 1 1 28 28 ALA CB C 13 22.000 0.200 . 1 . . . . . . . . 5918 1 108 . 1 1 29 29 LEU N N 15 126.700 0.050 . 1 . . . . . . . . 5918 1 109 . 1 1 29 29 LEU H H 1 9.300 0.010 . 1 . . . . . . . . 5918 1 110 . 1 1 29 29 LEU C C 13 174.800 0.200 . 1 . . . . . . . . 5918 1 111 . 1 1 29 29 LEU CA C 13 53.000 0.200 . 1 . . . . . . . . 5918 1 112 . 1 1 29 29 LEU CB C 13 45.500 0.200 . 1 . . . . . . . . 5918 1 113 . 1 1 30 30 LEU N N 15 130.400 0.050 . 1 . . . . . . . . 5918 1 114 . 1 1 30 30 LEU H H 1 9.150 0.010 . 1 . . . . . . . . 5918 1 115 . 1 1 30 30 LEU C C 13 175.600 0.200 . 1 . . . . . . . . 5918 1 116 . 1 1 30 30 LEU CA C 13 53.800 0.200 . 1 . . . . . . . . 5918 1 117 . 1 1 30 30 LEU CB C 13 44.100 0.200 . 1 . . . . . . . . 5918 1 118 . 1 1 31 31 ARG N N 15 125.000 0.050 . 1 . . . . . . . . 5918 1 119 . 1 1 31 31 ARG H H 1 9.340 0.010 . 1 . . . . . . . . 5918 1 120 . 1 1 31 31 ARG C C 13 175.400 0.200 . 1 . . . . . . . . 5918 1 121 . 1 1 31 31 ARG CA C 13 55.300 0.200 . 1 . . . . . . . . 5918 1 122 . 1 1 31 31 ARG CB C 13 32.400 0.200 . 1 . . . . . . . . 5918 1 123 . 1 1 32 32 PHE N N 15 127.600 0.050 . 1 . . . . . . . . 5918 1 124 . 1 1 32 32 PHE H H 1 8.390 0.010 . 1 . . . . . . . . 5918 1 125 . 1 1 32 32 PHE C C 13 175.000 0.200 . 1 . . . . . . . . 5918 1 126 . 1 1 32 32 PHE CA C 13 56.000 0.200 . 1 . . . . . . . . 5918 1 127 . 1 1 32 32 PHE CB C 13 39.800 0.200 . 1 . . . . . . . . 5918 1 128 . 1 1 33 33 HIS N N 15 123.000 0.050 . 1 . . . . . . . . 5918 1 129 . 1 1 33 33 HIS H H 1 9.050 0.010 . 1 . . . . . . . . 5918 1 130 . 1 1 33 33 HIS C C 13 175.600 0.200 . 1 . . . . . . . . 5918 1 131 . 1 1 33 33 HIS CA C 13 58.200 0.200 . 1 . . . . . . . . 5918 1 132 . 1 1 33 33 HIS CB C 13 28.600 0.200 . 1 . . . . . . . . 5918 1 133 . 1 1 34 34 ALA N N 15 121.700 0.050 . 1 . . . . . . . . 5918 1 134 . 1 1 34 34 ALA H H 1 8.480 0.010 . 1 . . . . . . . . 5918 1 135 . 1 1 34 34 ALA C C 13 176.500 0.200 . 1 . . . . . . . . 5918 1 136 . 1 1 34 34 ALA CA C 13 52.100 0.200 . 1 . . . . . . . . 5918 1 137 . 1 1 34 34 ALA CB C 13 18.700 0.200 . 1 . . . . . . . . 5918 1 138 . 1 1 35 35 HIS N N 15 117.500 0.050 . 1 . . . . . . . . 5918 1 139 . 1 1 35 35 HIS H H 1 7.530 0.010 . 1 . . . . . . . . 5918 1 140 . 1 1 35 35 HIS C C 13 172.800 0.200 . 1 . . . . . . . . 5918 1 141 . 1 1 35 35 HIS CA C 13 55.300 0.200 . 1 . . . . . . . . 5918 1 142 . 1 1 35 35 HIS CB C 13 31.100 0.200 . 1 . . . . . . . . 5918 1 143 . 1 1 36 36 GLU N N 15 121.800 0.050 . 1 . . . . . . . . 5918 1 144 . 1 1 36 36 GLU H H 1 8.420 0.010 . 1 . . . . . . . . 5918 1 145 . 1 1 36 36 GLU C C 13 175.300 0.200 . 1 . . . . . . . . 5918 1 146 . 1 1 36 36 GLU CA C 13 54.100 0.200 . 1 . . . . . . . . 5918 1 147 . 1 1 36 36 GLU CB C 13 33.300 0.200 . 1 . . . . . . . . 5918 1 148 . 1 1 37 37 LYS N N 15 123.700 0.050 . 1 . . . . . . . . 5918 1 149 . 1 1 37 37 LYS H H 1 8.830 0.010 . 1 . . . . . . . . 5918 1 150 . 1 1 37 37 LYS C C 13 173.000 0.200 . 1 . . . . . . . . 5918 1 151 . 1 1 37 37 LYS CA C 13 55.400 0.200 . 1 . . . . . . . . 5918 1 152 . 1 1 37 37 LYS CB C 13 36.100 0.200 . 1 . . . . . . . . 5918 1 153 . 1 1 38 38 LEU N N 15 130.500 0.050 . 1 . . . . . . . . 5918 1 154 . 1 1 38 38 LEU H H 1 8.620 0.010 . 1 . . . . . . . . 5918 1 155 . 1 1 38 38 LEU C C 13 175.200 0.200 . 1 . . . . . . . . 5918 1 156 . 1 1 38 38 LEU CA C 13 53.600 0.200 . 1 . . . . . . . . 5918 1 157 . 1 1 38 38 LEU CB C 13 43.200 0.200 . 1 . . . . . . . . 5918 1 158 . 1 1 39 39 LEU N N 15 131.300 0.050 . 1 . . . . . . . . 5918 1 159 . 1 1 39 39 LEU H H 1 9.510 0.010 . 1 . . . . . . . . 5918 1 160 . 1 1 39 39 LEU C C 13 175.100 0.200 . 1 . . . . . . . . 5918 1 161 . 1 1 39 39 LEU CA C 13 53.400 0.200 . 1 . . . . . . . . 5918 1 162 . 1 1 39 39 LEU CB C 13 44.000 0.200 . 1 . . . . . . . . 5918 1 163 . 1 1 40 40 SER N N 15 114.900 0.050 . 1 . . . . . . . . 5918 1 164 . 1 1 40 40 SER H H 1 7.850 0.010 . 1 . . . . . . . . 5918 1 165 . 1 1 40 40 SER C C 13 172.300 0.200 . 1 . . . . . . . . 5918 1 166 . 1 1 40 40 SER CA C 13 56.400 0.200 . 1 . . . . . . . . 5918 1 167 . 1 1 40 40 SER CB C 13 65.800 0.200 . 1 . . . . . . . . 5918 1 168 . 1 1 41 41 GLY N N 15 107.000 0.050 . 1 . . . . . . . . 5918 1 169 . 1 1 41 41 GLY H H 1 6.390 0.010 . 1 . . . . . . . . 5918 1 170 . 1 1 41 41 GLY C C 13 170.300 0.200 . 1 . . . . . . . . 5918 1 171 . 1 1 41 41 GLY CA C 13 45.000 0.200 . 1 . . . . . . . . 5918 1 172 . 1 1 42 42 GLY N N 15 105.900 0.050 . 1 . . . . . . . . 5918 1 173 . 1 1 42 42 GLY H H 1 7.960 0.010 . 1 . . . . . . . . 5918 1 174 . 1 1 42 42 GLY C C 13 172.400 0.200 . 1 . . . . . . . . 5918 1 175 . 1 1 42 42 GLY CA C 13 46.200 0.200 . 1 . . . . . . . . 5918 1 176 . 1 1 43 43 GLU N N 15 119.600 0.050 . 1 . . . . . . . . 5918 1 177 . 1 1 43 43 GLU H H 1 8.210 0.010 . 1 . . . . . . . . 5918 1 178 . 1 1 43 43 GLU C C 13 175.100 0.200 . 1 . . . . . . . . 5918 1 179 . 1 1 43 43 GLU CA C 13 55.200 0.200 . 1 . . . . . . . . 5918 1 180 . 1 1 43 43 GLU CB C 13 34.400 0.200 . 1 . . . . . . . . 5918 1 181 . 1 1 44 44 ALA N N 15 125.300 0.050 . 1 . . . . . . . . 5918 1 182 . 1 1 44 44 ALA H H 1 8.280 0.010 . 1 . . . . . . . . 5918 1 183 . 1 1 44 44 ALA C C 13 178.000 0.200 . 1 . . . . . . . . 5918 1 184 . 1 1 44 44 ALA CA C 13 54.700 0.200 . 1 . . . . . . . . 5918 1 185 . 1 1 44 44 ALA CB C 13 19.200 0.200 . 1 . . . . . . . . 5918 1 186 . 1 1 45 45 SER N N 15 111.700 0.050 . 1 . . . . . . . . 5918 1 187 . 1 1 45 45 SER H H 1 7.700 0.010 . 1 . . . . . . . . 5918 1 188 . 1 1 45 45 SER C C 13 172.900 0.200 . 1 . . . . . . . . 5918 1 189 . 1 1 45 45 SER CA C 13 56.700 0.200 . 1 . . . . . . . . 5918 1 190 . 1 1 45 45 SER CB C 13 62.000 0.200 . 1 . . . . . . . . 5918 1 191 . 1 1 46 46 THR N N 15 126.900 0.050 . 1 . . . . . . . . 5918 1 192 . 1 1 46 46 THR H H 1 9.290 0.010 . 1 . . . . . . . . 5918 1 193 . 1 1 46 46 THR C C 13 172.000 0.200 . 1 . . . . . . . . 5918 1 194 . 1 1 46 46 THR CA C 13 59.500 0.200 . 1 . . . . . . . . 5918 1 195 . 1 1 46 46 THR CB C 13 68.300 0.200 . 1 . . . . . . . . 5918 1 196 . 1 1 47 47 THR N N 15 108.700 0.050 . 1 . . . . . . . . 5918 1 197 . 1 1 47 47 THR H H 1 8.340 0.010 . 1 . . . . . . . . 5918 1 198 . 1 1 47 47 THR C C 13 175.300 0.200 . 1 . . . . . . . . 5918 1 199 . 1 1 47 47 THR CA C 13 57.700 0.200 . 1 . . . . . . . . 5918 1 200 . 1 1 47 47 THR CB C 13 72.700 0.200 . 1 . . . . . . . . 5918 1 201 . 1 1 48 48 ASN N N 15 123.200 0.050 . 1 . . . . . . . . 5918 1 202 . 1 1 48 48 ASN H H 1 9.140 0.010 . 1 . . . . . . . . 5918 1 203 . 1 1 48 48 ASN C C 13 177.000 0.200 . 1 . . . . . . . . 5918 1 204 . 1 1 48 48 ASN CA C 13 57.600 0.200 . 1 . . . . . . . . 5918 1 205 . 1 1 48 48 ASN CB C 13 38.700 0.200 . 1 . . . . . . . . 5918 1 206 . 1 1 49 49 ASN N N 15 117.500 0.050 . 1 . . . . . . . . 5918 1 207 . 1 1 49 49 ASN H H 1 8.270 0.010 . 1 . . . . . . . . 5918 1 208 . 1 1 49 49 ASN C C 13 177.000 0.200 . 1 . . . . . . . . 5918 1 209 . 1 1 49 49 ASN CA C 13 55.600 0.200 . 1 . . . . . . . . 5918 1 210 . 1 1 49 49 ASN CB C 13 36.800 0.200 . 1 . . . . . . . . 5918 1 211 . 1 1 50 50 ARG N N 15 118.200 0.050 . 1 . . . . . . . . 5918 1 212 . 1 1 50 50 ARG H H 1 7.250 0.010 . 1 . . . . . . . . 5918 1 213 . 1 1 50 50 ARG C C 13 178.200 0.200 . 1 . . . . . . . . 5918 1 214 . 1 1 50 50 ARG CA C 13 60.600 0.200 . 1 . . . . . . . . 5918 1 215 . 1 1 50 50 ARG CB C 13 29.100 0.200 . 1 . . . . . . . . 5918 1 216 . 1 1 51 51 MET N N 15 119.100 0.050 . 1 . . . . . . . . 5918 1 217 . 1 1 51 51 MET H H 1 7.650 0.010 . 1 . . . . . . . . 5918 1 218 . 1 1 51 51 MET C C 13 178.300 0.200 . 1 . . . . . . . . 5918 1 219 . 1 1 51 51 MET CA C 13 57.500 0.200 . 1 . . . . . . . . 5918 1 220 . 1 1 51 51 MET CB C 13 36.100 0.200 . 1 . . . . . . . . 5918 1 221 . 1 1 52 52 GLU N N 15 121.300 0.050 . 1 . . . . . . . . 5918 1 222 . 1 1 52 52 GLU H H 1 8.320 0.010 . 1 . . . . . . . . 5918 1 223 . 1 1 52 52 GLU CA C 13 59.400 0.200 . 1 . . . . . . . . 5918 1 224 . 1 1 52 52 GLU CB C 13 29.000 0.200 . 1 . . . . . . . . 5918 1 225 . 1 1 53 53 LEU N N 15 118.400 0.050 . 1 . . . . . . . . 5918 1 226 . 1 1 53 53 LEU H H 1 7.210 0.010 . 1 . . . . . . . . 5918 1 227 . 1 1 53 53 LEU CA C 13 57.500 0.200 . 1 . . . . . . . . 5918 1 228 . 1 1 53 53 LEU CB C 13 41.800 0.200 . 1 . . . . . . . . 5918 1 229 . 1 1 54 54 LYS N N 15 121.700 0.050 . 1 . . . . . . . . 5918 1 230 . 1 1 54 54 LYS H H 1 8.570 0.010 . 1 . . . . . . . . 5918 1 231 . 1 1 54 54 LYS CA C 13 58.700 0.200 . 1 . . . . . . . . 5918 1 232 . 1 1 54 54 LYS CB C 13 32.000 0.200 . 1 . . . . . . . . 5918 1 233 . 1 1 55 55 ALA N N 15 119.200 0.050 . 1 . . . . . . . . 5918 1 234 . 1 1 55 55 ALA H H 1 7.770 0.010 . 1 . . . . . . . . 5918 1 235 . 1 1 55 55 ALA CA C 13 55.300 0.200 . 1 . . . . . . . . 5918 1 236 . 1 1 55 55 ALA CB C 13 19.000 0.200 . 1 . . . . . . . . 5918 1 237 . 1 1 56 56 ALA N N 15 117.800 0.050 . 1 . . . . . . . . 5918 1 238 . 1 1 56 56 ALA H H 1 6.570 0.010 . 1 . . . . . . . . 5918 1 239 . 1 1 56 56 ALA CA C 13 55.200 0.200 . 1 . . . . . . . . 5918 1 240 . 1 1 56 56 ALA CB C 13 16.400 0.200 . 1 . . . . . . . . 5918 1 241 . 1 1 57 57 ILE N N 15 118.400 0.050 . 1 . . . . . . . . 5918 1 242 . 1 1 57 57 ILE H H 1 7.900 0.010 . 1 . . . . . . . . 5918 1 243 . 1 1 57 57 ILE CA C 13 66.200 0.200 . 1 . . . . . . . . 5918 1 244 . 1 1 57 57 ILE CB C 13 38.700 0.200 . 1 . . . . . . . . 5918 1 245 . 1 1 58 58 GLU N N 15 117.000 0.050 . 1 . . . . . . . . 5918 1 246 . 1 1 58 58 GLU H H 1 8.180 0.010 . 1 . . . . . . . . 5918 1 247 . 1 1 58 58 GLU CA C 13 58.900 0.200 . 1 . . . . . . . . 5918 1 248 . 1 1 58 58 GLU CB C 13 28.700 0.200 . 1 . . . . . . . . 5918 1 249 . 1 1 59 59 GLY N N 15 106.900 0.050 . 1 . . . . . . . . 5918 1 250 . 1 1 59 59 GLY H H 1 7.840 0.010 . 1 . . . . . . . . 5918 1 251 . 1 1 59 59 GLY CA C 13 47.600 0.200 . 1 . . . . . . . . 5918 1 252 . 1 1 60 60 LEU N N 15 119.200 0.050 . 1 . . . . . . . . 5918 1 253 . 1 1 60 60 LEU H H 1 7.440 0.010 . 1 . . . . . . . . 5918 1 254 . 1 1 60 60 LEU C C 13 175.900 0.200 . 1 . . . . . . . . 5918 1 255 . 1 1 60 60 LEU CA C 13 57.300 0.200 . 1 . . . . . . . . 5918 1 256 . 1 1 60 60 LEU CB C 13 42.600 0.200 . 1 . . . . . . . . 5918 1 257 . 1 1 61 61 LYS N N 15 121.000 0.050 . 1 . . . . . . . . 5918 1 258 . 1 1 61 61 LYS H H 1 8.630 0.010 . 1 . . . . . . . . 5918 1 259 . 1 1 61 61 LYS C C 13 177.600 0.200 . 1 . . . . . . . . 5918 1 260 . 1 1 61 61 LYS CA C 13 58.500 0.200 . 1 . . . . . . . . 5918 1 261 . 1 1 61 61 LYS CB C 13 32.000 0.200 . 1 . . . . . . . . 5918 1 262 . 1 1 62 62 ALA N N 15 120.000 0.050 . 1 . . . . . . . . 5918 1 263 . 1 1 62 62 ALA H H 1 6.980 0.010 . 1 . . . . . . . . 5918 1 264 . 1 1 62 62 ALA C C 13 177.800 0.200 . 1 . . . . . . . . 5918 1 265 . 1 1 62 62 ALA CA C 13 52.700 0.200 . 1 . . . . . . . . 5918 1 266 . 1 1 62 62 ALA CB C 13 18.700 0.200 . 1 . . . . . . . . 5918 1 267 . 1 1 63 63 LEU N N 15 121.200 0.050 . 1 . . . . . . . . 5918 1 268 . 1 1 63 63 LEU H H 1 7.060 0.010 . 1 . . . . . . . . 5918 1 269 . 1 1 63 63 LEU C C 13 176.300 0.200 . 1 . . . . . . . . 5918 1 270 . 1 1 63 63 LEU CA C 13 53.900 0.200 . 1 . . . . . . . . 5918 1 271 . 1 1 63 63 LEU CB C 13 40.800 0.200 . 1 . . . . . . . . 5918 1 272 . 1 1 64 64 LYS N N 15 124.100 0.050 . 1 . . . . . . . . 5918 1 273 . 1 1 64 64 LYS H H 1 8.240 0.010 . 1 . . . . . . . . 5918 1 274 . 1 1 64 64 LYS C C 13 176.700 0.200 . 1 . . . . . . . . 5918 1 275 . 1 1 64 64 LYS CA C 13 56.500 0.200 . 1 . . . . . . . . 5918 1 276 . 1 1 64 64 LYS CB C 13 32.200 0.200 . 1 . . . . . . . . 5918 1 277 . 1 1 65 65 GLU N N 15 119.600 0.050 . 1 . . . . . . . . 5918 1 278 . 1 1 65 65 GLU H H 1 7.510 0.010 . 1 . . . . . . . . 5918 1 279 . 1 1 65 65 GLU CA C 13 53.000 0.200 . 1 . . . . . . . . 5918 1 280 . 1 1 65 65 GLU CB C 13 30.100 0.200 . 1 . . . . . . . . 5918 1 281 . 1 1 66 66 PRO C C 13 177.100 0.200 . 1 . . . . . . . . 5918 1 282 . 1 1 67 67 ALA N N 15 132.900 0.050 . 1 . . . . . . . . 5918 1 283 . 1 1 67 67 ALA H H 1 11.250 0.010 . 1 . . . . . . . . 5918 1 284 . 1 1 67 67 ALA C C 13 177.100 0.200 . 1 . . . . . . . . 5918 1 285 . 1 1 67 67 ALA CB C 13 22.200 0.200 . 1 . . . . . . . . 5918 1 286 . 1 1 68 68 GLU N N 15 124.300 0.050 . 1 . . . . . . . . 5918 1 287 . 1 1 68 68 GLU H H 1 8.510 0.010 . 1 . . . . . . . . 5918 1 288 . 1 1 68 68 GLU C C 13 174.700 0.200 . 1 . . . . . . . . 5918 1 289 . 1 1 68 68 GLU CA C 13 55.400 0.200 . 1 . . . . . . . . 5918 1 290 . 1 1 68 68 GLU CB C 13 30.000 0.200 . 1 . . . . . . . . 5918 1 291 . 1 1 69 69 VAL N N 15 127.200 0.050 . 1 . . . . . . . . 5918 1 292 . 1 1 69 69 VAL H H 1 8.930 0.010 . 1 . . . . . . . . 5918 1 293 . 1 1 69 69 VAL C C 13 175.100 0.200 . 1 . . . . . . . . 5918 1 294 . 1 1 69 69 VAL CA C 13 59.900 0.200 . 1 . . . . . . . . 5918 1 295 . 1 1 69 69 VAL CB C 13 34.600 0.200 . 1 . . . . . . . . 5918 1 296 . 1 1 70 70 ASP N N 15 128.800 0.050 . 1 . . . . . . . . 5918 1 297 . 1 1 70 70 ASP H H 1 8.310 0.010 . 1 . . . . . . . . 5918 1 298 . 1 1 70 70 ASP C C 13 177.600 0.200 . 1 . . . . . . . . 5918 1 299 . 1 1 70 70 ASP CA C 13 53.600 0.200 . 1 . . . . . . . . 5918 1 300 . 1 1 70 70 ASP CB C 13 43.700 0.200 . 1 . . . . . . . . 5918 1 301 . 1 1 71 71 LEU N N 15 130.600 0.050 . 1 . . . . . . . . 5918 1 302 . 1 1 71 71 LEU H H 1 8.410 0.010 . 1 . . . . . . . . 5918 1 303 . 1 1 71 71 LEU C C 13 174.000 0.200 . 1 . . . . . . . . 5918 1 304 . 1 1 71 71 LEU CA C 13 53.700 0.200 . 1 . . . . . . . . 5918 1 305 . 1 1 71 71 LEU CB C 13 43.700 0.200 . 1 . . . . . . . . 5918 1 306 . 1 1 72 72 TYR N N 15 128.000 0.050 . 1 . . . . . . . . 5918 1 307 . 1 1 72 72 TYR H H 1 9.190 0.010 . 1 . . . . . . . . 5918 1 308 . 1 1 72 72 TYR C C 13 175.500 0.200 . 1 . . . . . . . . 5918 1 309 . 1 1 72 72 TYR CA C 13 55.800 0.200 . 1 . . . . . . . . 5918 1 310 . 1 1 72 72 TYR CB C 13 40.400 0.200 . 1 . . . . . . . . 5918 1 311 . 1 1 73 73 THR N N 15 118.500 0.050 . 1 . . . . . . . . 5918 1 312 . 1 1 73 73 THR H H 1 8.100 0.010 . 1 . . . . . . . . 5918 1 313 . 1 1 73 73 THR C C 13 171.800 0.200 . 1 . . . . . . . . 5918 1 314 . 1 1 73 73 THR CA C 13 59.900 0.200 . 1 . . . . . . . . 5918 1 315 . 1 1 73 73 THR CB C 13 69.000 0.200 . 1 . . . . . . . . 5918 1 316 . 1 1 74 74 ASP N N 15 129.100 0.050 . 1 . . . . . . . . 5918 1 317 . 1 1 74 74 ASP H H 1 8.650 0.010 . 1 . . . . . . . . 5918 1 318 . 1 1 74 74 ASP C C 13 175.400 0.200 . 1 . . . . . . . . 5918 1 319 . 1 1 74 74 ASP CA C 13 52.600 0.200 . 1 . . . . . . . . 5918 1 320 . 1 1 74 74 ASP CB C 13 40.400 0.200 . 1 . . . . . . . . 5918 1 321 . 1 1 75 75 SER N N 15 116.100 0.050 . 1 . . . . . . . . 5918 1 322 . 1 1 75 75 SER H H 1 7.840 0.010 . 1 . . . . . . . . 5918 1 323 . 1 1 75 75 SER C C 13 176.500 0.200 . 1 . . . . . . . . 5918 1 324 . 1 1 75 75 SER CA C 13 58.000 0.200 . 1 . . . . . . . . 5918 1 325 . 1 1 75 75 SER CB C 13 64.100 0.200 . 1 . . . . . . . . 5918 1 326 . 1 1 76 76 HIS N N 15 133.500 0.050 . 1 . . . . . . . . 5918 1 327 . 1 1 76 76 HIS H H 1 9.290 0.010 . 1 . . . . . . . . 5918 1 328 . 1 1 76 76 HIS C C 13 176.800 0.200 . 1 . . . . . . . . 5918 1 329 . 1 1 76 76 HIS CA C 13 58.600 0.200 . 1 . . . . . . . . 5918 1 330 . 1 1 76 76 HIS CB C 13 29.400 0.200 . 1 . . . . . . . . 5918 1 331 . 1 1 77 77 TYR N N 15 124.700 0.050 . 1 . . . . . . . . 5918 1 332 . 1 1 77 77 TYR H H 1 8.400 0.010 . 1 . . . . . . . . 5918 1 333 . 1 1 77 77 TYR C C 13 177.500 0.200 . 1 . . . . . . . . 5918 1 334 . 1 1 77 77 TYR CA C 13 59.700 0.200 . 1 . . . . . . . . 5918 1 335 . 1 1 77 77 TYR CB C 13 39.700 0.200 . 1 . . . . . . . . 5918 1 336 . 1 1 78 78 LEU N N 15 118.100 0.050 . 1 . . . . . . . . 5918 1 337 . 1 1 78 78 LEU H H 1 8.070 0.010 . 1 . . . . . . . . 5918 1 338 . 1 1 78 78 LEU C C 13 177.800 0.200 . 1 . . . . . . . . 5918 1 339 . 1 1 78 78 LEU CA C 13 57.700 0.200 . 1 . . . . . . . . 5918 1 340 . 1 1 78 78 LEU CB C 13 41.700 0.200 . 1 . . . . . . . . 5918 1 341 . 1 1 79 79 LYS N N 15 120.000 0.050 . 1 . . . . . . . . 5918 1 342 . 1 1 79 79 LYS H H 1 7.320 0.010 . 1 . . . . . . . . 5918 1 343 . 1 1 79 79 LYS C C 13 179.900 0.200 . 1 . . . . . . . . 5918 1 344 . 1 1 79 79 LYS CA C 13 59.100 0.200 . 1 . . . . . . . . 5918 1 345 . 1 1 79 79 LYS CB C 13 31.800 0.200 . 1 . . . . . . . . 5918 1 346 . 1 1 80 80 LYS N N 15 122.600 0.050 . 1 . . . . . . . . 5918 1 347 . 1 1 80 80 LYS H H 1 7.790 0.010 . 1 . . . . . . . . 5918 1 348 . 1 1 80 80 LYS C C 13 177.300 0.200 . 1 . . . . . . . . 5918 1 349 . 1 1 80 80 LYS CA C 13 59.000 0.200 . 1 . . . . . . . . 5918 1 350 . 1 1 80 80 LYS CB C 13 31.300 0.200 . 1 . . . . . . . . 5918 1 351 . 1 1 81 81 ALA N N 15 120.200 0.050 . 1 . . . . . . . . 5918 1 352 . 1 1 81 81 ALA H H 1 6.890 0.010 . 1 . . . . . . . . 5918 1 353 . 1 1 81 81 ALA C C 13 179.800 0.200 . 1 . . . . . . . . 5918 1 354 . 1 1 81 81 ALA CA C 13 54.300 0.200 . 1 . . . . . . . . 5918 1 355 . 1 1 81 81 ALA CB C 13 19.700 0.200 . 1 . . . . . . . . 5918 1 356 . 1 1 82 82 PHE N N 15 114.600 0.050 . 1 . . . . . . . . 5918 1 357 . 1 1 82 82 PHE H H 1 7.600 0.010 . 1 . . . . . . . . 5918 1 358 . 1 1 82 82 PHE C C 13 178.000 0.200 . 1 . . . . . . . . 5918 1 359 . 1 1 82 82 PHE CA C 13 60.900 0.200 . 1 . . . . . . . . 5918 1 360 . 1 1 82 82 PHE CB C 13 38.800 0.200 . 1 . . . . . . . . 5918 1 361 . 1 1 83 83 THR N N 15 114.100 0.050 . 1 . . . . . . . . 5918 1 362 . 1 1 83 83 THR H H 1 7.810 0.010 . 1 . . . . . . . . 5918 1 363 . 1 1 83 83 THR C C 13 176.600 0.200 . 1 . . . . . . . . 5918 1 364 . 1 1 83 83 THR CA C 13 64.200 0.200 . 1 . . . . . . . . 5918 1 365 . 1 1 83 83 THR CB C 13 70.000 0.200 . 1 . . . . . . . . 5918 1 366 . 1 1 84 84 GLU N N 15 121.100 0.050 . 1 . . . . . . . . 5918 1 367 . 1 1 84 84 GLU H H 1 7.620 0.010 . 1 . . . . . . . . 5918 1 368 . 1 1 84 84 GLU C C 13 177.400 0.200 . 1 . . . . . . . . 5918 1 369 . 1 1 84 84 GLU CA C 13 55.800 0.200 . 1 . . . . . . . . 5918 1 370 . 1 1 84 84 GLU CB C 13 28.600 0.200 . 1 . . . . . . . . 5918 1 371 . 1 1 85 85 GLY N N 15 108.200 0.050 . 1 . . . . . . . . 5918 1 372 . 1 1 85 85 GLY H H 1 7.190 0.010 . 1 . . . . . . . . 5918 1 373 . 1 1 85 85 GLY C C 13 176.100 0.200 . 1 . . . . . . . . 5918 1 374 . 1 1 85 85 GLY CA C 13 46.500 0.200 . 1 . . . . . . . . 5918 1 375 . 1 1 86 86 TRP N N 15 121.200 0.050 . 1 . . . . . . . . 5918 1 376 . 1 1 86 86 TRP H H 1 7.010 0.010 . 1 . . . . . . . . 5918 1 377 . 1 1 86 86 TRP C C 13 176.900 0.200 . 1 . . . . . . . . 5918 1 378 . 1 1 86 86 TRP CA C 13 57.800 0.200 . 1 . . . . . . . . 5918 1 379 . 1 1 86 86 TRP CB C 13 28.300 0.200 . 1 . . . . . . . . 5918 1 380 . 1 1 87 87 LEU N N 15 118.400 0.050 . 1 . . . . . . . . 5918 1 381 . 1 1 87 87 LEU H H 1 7.200 0.010 . 1 . . . . . . . . 5918 1 382 . 1 1 87 87 LEU C C 13 178.500 0.200 . 1 . . . . . . . . 5918 1 383 . 1 1 87 87 LEU CA C 13 57.700 0.200 . 1 . . . . . . . . 5918 1 384 . 1 1 87 87 LEU CB C 13 40.600 0.200 . 1 . . . . . . . . 5918 1 385 . 1 1 88 88 GLU N N 15 119.200 0.050 . 1 . . . . . . . . 5918 1 386 . 1 1 88 88 GLU H H 1 7.630 0.010 . 1 . . . . . . . . 5918 1 387 . 1 1 88 88 GLU C C 13 179.000 0.200 . 1 . . . . . . . . 5918 1 388 . 1 1 88 88 GLU CA C 13 58.400 0.200 . 1 . . . . . . . . 5918 1 389 . 1 1 88 88 GLU CB C 13 28.600 0.200 . 1 . . . . . . . . 5918 1 390 . 1 1 89 89 GLY N N 15 107.700 0.050 . 1 . . . . . . . . 5918 1 391 . 1 1 89 89 GLY H H 1 7.260 0.010 . 1 . . . . . . . . 5918 1 392 . 1 1 89 89 GLY C C 13 176.300 0.200 . 1 . . . . . . . . 5918 1 393 . 1 1 89 89 GLY CA C 13 47.000 0.200 . 1 . . . . . . . . 5918 1 394 . 1 1 90 90 TRP N N 15 123.500 0.050 . 1 . . . . . . . . 5918 1 395 . 1 1 90 90 TRP H H 1 7.800 0.010 . 1 . . . . . . . . 5918 1 396 . 1 1 90 90 TRP CA C 13 57.500 0.200 . 1 . . . . . . . . 5918 1 397 . 1 1 90 90 TRP CB C 13 28.600 0.200 . 1 . . . . . . . . 5918 1 398 . 1 1 91 91 ARG N N 15 120.400 0.050 . 1 . . . . . . . . 5918 1 399 . 1 1 91 91 ARG H H 1 7.580 0.010 . 1 . . . . . . . . 5918 1 400 . 1 1 91 91 ARG CA C 13 59.100 0.200 . 1 . . . . . . . . 5918 1 401 . 1 1 91 91 ARG CB C 13 29.400 0.200 . 1 . . . . . . . . 5918 1 402 . 1 1 92 92 LYS N N 15 120.400 0.050 . 1 . . . . . . . . 5918 1 403 . 1 1 92 92 LYS H H 1 7.560 0.010 . 1 . . . . . . . . 5918 1 404 . 1 1 92 92 LYS C C 13 177.900 0.200 . 1 . . . . . . . . 5918 1 405 . 1 1 92 92 LYS CA C 13 58.300 0.200 . 1 . . . . . . . . 5918 1 406 . 1 1 92 92 LYS CB C 13 32.100 0.200 . 1 . . . . . . . . 5918 1 407 . 1 1 93 93 ARG N N 15 118.300 0.050 . 1 . . . . . . . . 5918 1 408 . 1 1 93 93 ARG H H 1 7.310 0.010 . 1 . . . . . . . . 5918 1 409 . 1 1 93 93 ARG C C 13 176.800 0.200 . 1 . . . . . . . . 5918 1 410 . 1 1 93 93 ARG CA C 13 55.200 0.200 . 1 . . . . . . . . 5918 1 411 . 1 1 93 93 ARG CB C 13 30.700 0.200 . 1 . . . . . . . . 5918 1 412 . 1 1 94 94 GLY N N 15 110.700 0.050 . 1 . . . . . . . . 5918 1 413 . 1 1 94 94 GLY H H 1 7.560 0.010 . 1 . . . . . . . . 5918 1 414 . 1 1 94 94 GLY C C 13 174.900 0.200 . 1 . . . . . . . . 5918 1 415 . 1 1 94 94 GLY CA C 13 46.900 0.200 . 1 . . . . . . . . 5918 1 416 . 1 1 95 95 TRP N N 15 115.800 0.050 . 1 . . . . . . . . 5918 1 417 . 1 1 95 95 TRP H H 1 8.330 0.010 . 1 . . . . . . . . 5918 1 418 . 1 1 95 95 TRP C C 13 175.000 0.200 . 1 . . . . . . . . 5918 1 419 . 1 1 95 95 TRP CA C 13 57.800 0.200 . 1 . . . . . . . . 5918 1 420 . 1 1 95 95 TRP CB C 13 25.500 0.200 . 1 . . . . . . . . 5918 1 421 . 1 1 96 96 ARG N N 15 119.700 0.050 . 1 . . . . . . . . 5918 1 422 . 1 1 96 96 ARG H H 1 6.840 0.010 . 1 . . . . . . . . 5918 1 423 . 1 1 96 96 ARG C C 13 176.400 0.200 . 1 . . . . . . . . 5918 1 424 . 1 1 96 96 ARG CA C 13 53.600 0.200 . 1 . . . . . . . . 5918 1 425 . 1 1 96 96 ARG CB C 13 33.700 0.200 . 1 . . . . . . . . 5918 1 426 . 1 1 97 97 THR N N 15 113.100 0.050 . 1 . . . . . . . . 5918 1 427 . 1 1 97 97 THR H H 1 8.970 0.010 . 1 . . . . . . . . 5918 1 428 . 1 1 97 97 THR C C 13 177.000 0.200 . 1 . . . . . . . . 5918 1 429 . 1 1 97 97 THR CA C 13 60.300 0.200 . 1 . . . . . . . . 5918 1 430 . 1 1 97 97 THR CB C 13 71.700 0.200 . 1 . . . . . . . . 5918 1 431 . 1 1 98 98 ALA N N 15 125.900 0.050 . 1 . . . . . . . . 5918 1 432 . 1 1 98 98 ALA H H 1 8.970 0.010 . 1 . . . . . . . . 5918 1 433 . 1 1 98 98 ALA C C 13 178.700 0.200 . 1 . . . . . . . . 5918 1 434 . 1 1 98 98 ALA CA C 13 54.600 0.200 . 1 . . . . . . . . 5918 1 435 . 1 1 98 98 ALA CB C 13 17.700 0.200 . 1 . . . . . . . . 5918 1 436 . 1 1 99 99 GLU N N 15 115.400 0.050 . 1 . . . . . . . . 5918 1 437 . 1 1 99 99 GLU H H 1 7.630 0.010 . 1 . . . . . . . . 5918 1 438 . 1 1 99 99 GLU C C 13 176.700 0.200 . 1 . . . . . . . . 5918 1 439 . 1 1 99 99 GLU CA C 13 56.100 0.200 . 1 . . . . . . . . 5918 1 440 . 1 1 99 99 GLU CB C 13 29.300 0.200 . 1 . . . . . . . . 5918 1 441 . 1 1 100 100 GLY N N 15 109.800 0.050 . 1 . . . . . . . . 5918 1 442 . 1 1 100 100 GLY H H 1 7.950 0.010 . 1 . . . . . . . . 5918 1 443 . 1 1 100 100 GLY C C 13 173.800 0.200 . 1 . . . . . . . . 5918 1 444 . 1 1 100 100 GLY CA C 13 45.400 0.200 . 1 . . . . . . . . 5918 1 445 . 1 1 101 101 LYS N N 15 122.100 0.050 . 1 . . . . . . . . 5918 1 446 . 1 1 101 101 LYS H H 1 7.090 0.010 . 1 . . . . . . . . 5918 1 447 . 1 1 101 101 LYS CA C 13 53.400 0.200 . 1 . . . . . . . . 5918 1 448 . 1 1 101 101 LYS CB C 13 31.400 0.200 . 1 . . . . . . . . 5918 1 449 . 1 1 102 102 PRO C C 13 177.100 0.200 . 1 . . . . . . . . 5918 1 450 . 1 1 102 102 PRO CA C 13 62.800 0.200 . 1 . . . . . . . . 5918 1 451 . 1 1 102 102 PRO CB C 13 31.600 0.200 . 1 . . . . . . . . 5918 1 452 . 1 1 103 103 VAL N N 15 124.900 0.050 . 1 . . . . . . . . 5918 1 453 . 1 1 103 103 VAL H H 1 7.620 0.010 . 1 . . . . . . . . 5918 1 454 . 1 1 103 103 VAL C C 13 176.600 0.200 . 1 . . . . . . . . 5918 1 455 . 1 1 103 103 VAL CA C 13 62.200 0.200 . 1 . . . . . . . . 5918 1 456 . 1 1 103 103 VAL CB C 13 32.400 0.200 . 1 . . . . . . . . 5918 1 457 . 1 1 104 104 LYS N N 15 130.600 0.050 . 1 . . . . . . . . 5918 1 458 . 1 1 104 104 LYS H H 1 8.240 0.010 . 1 . . . . . . . . 5918 1 459 . 1 1 104 104 LYS C C 13 177.200 0.200 . 1 . . . . . . . . 5918 1 460 . 1 1 104 104 LYS CA C 13 56.700 0.200 . 1 . . . . . . . . 5918 1 461 . 1 1 104 104 LYS CB C 13 32.100 0.200 . 1 . . . . . . . . 5918 1 462 . 1 1 105 105 ASN N N 15 115.100 0.050 . 1 . . . . . . . . 5918 1 463 . 1 1 105 105 ASN H H 1 8.890 0.010 . 1 . . . . . . . . 5918 1 464 . 1 1 105 105 ASN C C 13 175.100 0.200 . 1 . . . . . . . . 5918 1 465 . 1 1 105 105 ASN CA C 13 54.300 0.200 . 1 . . . . . . . . 5918 1 466 . 1 1 105 105 ASN CB C 13 36.600 0.200 . 1 . . . . . . . . 5918 1 467 . 1 1 106 106 ARG N N 15 120.900 0.050 . 1 . . . . . . . . 5918 1 468 . 1 1 106 106 ARG H H 1 7.670 0.010 . 1 . . . . . . . . 5918 1 469 . 1 1 106 106 ARG C C 13 175.300 0.200 . 1 . . . . . . . . 5918 1 470 . 1 1 106 106 ARG CA C 13 59.700 0.200 . 1 . . . . . . . . 5918 1 471 . 1 1 106 106 ARG CB C 13 29.300 0.200 . 1 . . . . . . . . 5918 1 472 . 1 1 107 107 ASP N N 15 117.000 0.050 . 1 . . . . . . . . 5918 1 473 . 1 1 107 107 ASP H H 1 8.410 0.010 . 1 . . . . . . . . 5918 1 474 . 1 1 107 107 ASP C C 13 175.300 0.200 . 1 . . . . . . . . 5918 1 475 . 1 1 107 107 ASP CA C 13 56.000 0.200 . 1 . . . . . . . . 5918 1 476 . 1 1 107 107 ASP CB C 13 38.200 0.200 . 1 . . . . . . . . 5918 1 477 . 1 1 108 108 LEU N N 15 122.800 0.050 . 1 . . . . . . . . 5918 1 478 . 1 1 108 108 LEU H H 1 7.250 0.010 . 1 . . . . . . . . 5918 1 479 . 1 1 108 108 LEU C C 13 178.700 0.200 . 1 . . . . . . . . 5918 1 480 . 1 1 108 108 LEU CA C 13 55.300 0.200 . 1 . . . . . . . . 5918 1 481 . 1 1 108 108 LEU CB C 13 41.800 0.200 . 1 . . . . . . . . 5918 1 482 . 1 1 109 109 TRP N N 15 122.900 0.050 . 1 . . . . . . . . 5918 1 483 . 1 1 109 109 TRP H H 1 8.130 0.010 . 1 . . . . . . . . 5918 1 484 . 1 1 109 109 TRP C C 13 179.100 0.200 . 1 . . . . . . . . 5918 1 485 . 1 1 109 109 TRP CA C 13 60.700 0.200 . 1 . . . . . . . . 5918 1 486 . 1 1 109 109 TRP CB C 13 30.500 0.200 . 1 . . . . . . . . 5918 1 487 . 1 1 110 110 GLU N N 15 118.300 0.050 . 1 . . . . . . . . 5918 1 488 . 1 1 110 110 GLU H H 1 8.330 0.010 . 1 . . . . . . . . 5918 1 489 . 1 1 110 110 GLU C C 13 179.500 0.200 . 1 . . . . . . . . 5918 1 490 . 1 1 110 110 GLU CA C 13 59.900 0.200 . 1 . . . . . . . . 5918 1 491 . 1 1 110 110 GLU CB C 13 28.800 0.200 . 1 . . . . . . . . 5918 1 492 . 1 1 111 111 ALA N N 15 122.600 0.050 . 1 . . . . . . . . 5918 1 493 . 1 1 111 111 ALA H H 1 7.080 0.010 . 1 . . . . . . . . 5918 1 494 . 1 1 111 111 ALA CA C 13 54.600 0.200 . 1 . . . . . . . . 5918 1 495 . 1 1 111 111 ALA CB C 13 16.200 0.200 . 1 . . . . . . . . 5918 1 496 . 1 1 112 112 LEU N N 15 123.700 0.050 . 1 . . . . . . . . 5918 1 497 . 1 1 112 112 LEU H H 1 8.600 0.010 . 1 . . . . . . . . 5918 1 498 . 1 1 112 112 LEU C C 13 178.100 0.200 . 1 . . . . . . . . 5918 1 499 . 1 1 112 112 LEU CA C 13 58.300 0.200 . 1 . . . . . . . . 5918 1 500 . 1 1 112 112 LEU CB C 13 39.800 0.200 . 1 . . . . . . . . 5918 1 501 . 1 1 113 113 LEU N N 15 121.200 0.050 . 1 . . . . . . . . 5918 1 502 . 1 1 113 113 LEU H H 1 8.120 0.010 . 1 . . . . . . . . 5918 1 503 . 1 1 113 113 LEU C C 13 180.900 0.200 . 1 . . . . . . . . 5918 1 504 . 1 1 113 113 LEU CA C 13 58.400 0.200 . 1 . . . . . . . . 5918 1 505 . 1 1 113 113 LEU CB C 13 41.000 0.200 . 1 . . . . . . . . 5918 1 506 . 1 1 114 114 LEU N N 15 120.600 0.050 . 1 . . . . . . . . 5918 1 507 . 1 1 114 114 LEU H H 1 7.630 0.010 . 1 . . . . . . . . 5918 1 508 . 1 1 114 114 LEU C C 13 179.800 0.200 . 1 . . . . . . . . 5918 1 509 . 1 1 114 114 LEU CA C 13 57.500 0.200 . 1 . . . . . . . . 5918 1 510 . 1 1 114 114 LEU CB C 13 41.500 0.200 . 1 . . . . . . . . 5918 1 511 . 1 1 115 115 ALA N N 15 123.500 0.050 . 1 . . . . . . . . 5918 1 512 . 1 1 115 115 ALA H H 1 8.070 0.010 . 1 . . . . . . . . 5918 1 513 . 1 1 115 115 ALA C C 13 179.500 0.200 . 1 . . . . . . . . 5918 1 514 . 1 1 115 115 ALA CA C 13 53.600 0.200 . 1 . . . . . . . . 5918 1 515 . 1 1 115 115 ALA CB C 13 18.400 0.200 . 1 . . . . . . . . 5918 1 516 . 1 1 116 116 MET N N 15 115.000 0.050 . 1 . . . . . . . . 5918 1 517 . 1 1 116 116 MET H H 1 8.270 0.010 . 1 . . . . . . . . 5918 1 518 . 1 1 116 116 MET C C 13 177.100 0.200 . 1 . . . . . . . . 5918 1 519 . 1 1 116 116 MET CA C 13 57.700 0.200 . 1 . . . . . . . . 5918 1 520 . 1 1 116 116 MET CB C 13 34.800 0.200 . 1 . . . . . . . . 5918 1 521 . 1 1 117 117 ALA N N 15 123.100 0.050 . 1 . . . . . . . . 5918 1 522 . 1 1 117 117 ALA H H 1 7.020 0.010 . 1 . . . . . . . . 5918 1 523 . 1 1 117 117 ALA CA C 13 56.400 0.200 . 1 . . . . . . . . 5918 1 524 . 1 1 117 117 ALA CB C 13 16.200 0.200 . 1 . . . . . . . . 5918 1 525 . 1 1 118 118 PRO C C 13 176.600 0.200 . 1 . . . . . . . . 5918 1 526 . 1 1 118 118 PRO CA C 13 63.900 0.200 . 1 . . . . . . . . 5918 1 527 . 1 1 118 118 PRO CB C 13 31.200 0.200 . 1 . . . . . . . . 5918 1 528 . 1 1 119 119 HIS N N 15 117.400 0.050 . 1 . . . . . . . . 5918 1 529 . 1 1 119 119 HIS H H 1 7.570 0.010 . 1 . . . . . . . . 5918 1 530 . 1 1 119 119 HIS C C 13 175.200 0.200 . 1 . . . . . . . . 5918 1 531 . 1 1 119 119 HIS CA C 13 55.000 0.200 . 1 . . . . . . . . 5918 1 532 . 1 1 119 119 HIS CB C 13 34.900 0.200 . 1 . . . . . . . . 5918 1 533 . 1 1 120 120 ARG N N 15 122.600 0.050 . 1 . . . . . . . . 5918 1 534 . 1 1 120 120 ARG H H 1 8.160 0.010 . 1 . . . . . . . . 5918 1 535 . 1 1 120 120 ARG C C 13 175.200 0.200 . 1 . . . . . . . . 5918 1 536 . 1 1 120 120 ARG CA C 13 54.800 0.200 . 1 . . . . . . . . 5918 1 537 . 1 1 120 120 ARG CB C 13 30.500 0.200 . 1 . . . . . . . . 5918 1 538 . 1 1 121 121 VAL N N 15 127.800 0.050 . 1 . . . . . . . . 5918 1 539 . 1 1 121 121 VAL H H 1 8.680 0.010 . 1 . . . . . . . . 5918 1 540 . 1 1 121 121 VAL C C 13 175.000 0.200 . 1 . . . . . . . . 5918 1 541 . 1 1 121 121 VAL CA C 13 61.300 0.200 . 1 . . . . . . . . 5918 1 542 . 1 1 121 121 VAL CB C 13 32.700 0.200 . 1 . . . . . . . . 5918 1 543 . 1 1 122 122 ARG N N 15 130.500 0.050 . 1 . . . . . . . . 5918 1 544 . 1 1 122 122 ARG H H 1 8.780 0.010 . 1 . . . . . . . . 5918 1 545 . 1 1 122 122 ARG C C 13 174.300 0.200 . 1 . . . . . . . . 5918 1 546 . 1 1 122 122 ARG CA C 13 54.100 0.200 . 1 . . . . . . . . 5918 1 547 . 1 1 122 122 ARG CB C 13 31.100 0.200 . 1 . . . . . . . . 5918 1 548 . 1 1 123 123 PHE N N 15 125.900 0.050 . 1 . . . . . . . . 5918 1 549 . 1 1 123 123 PHE H H 1 8.390 0.010 . 1 . . . . . . . . 5918 1 550 . 1 1 123 123 PHE C C 13 176.000 0.200 . 1 . . . . . . . . 5918 1 551 . 1 1 123 123 PHE CA C 13 58.200 0.200 . 1 . . . . . . . . 5918 1 552 . 1 1 123 123 PHE CB C 13 40.700 0.200 . 1 . . . . . . . . 5918 1 553 . 1 1 124 124 HIS N N 15 125.000 0.050 . 1 . . . . . . . . 5918 1 554 . 1 1 124 124 HIS H H 1 8.520 0.010 . 1 . . . . . . . . 5918 1 555 . 1 1 124 124 HIS C C 13 172.500 0.200 . 1 . . . . . . . . 5918 1 556 . 1 1 124 124 HIS CA C 13 53.200 0.200 . 1 . . . . . . . . 5918 1 557 . 1 1 124 124 HIS CB C 13 29.800 0.200 . 1 . . . . . . . . 5918 1 558 . 1 1 125 125 PHE N N 15 125.800 0.050 . 1 . . . . . . . . 5918 1 559 . 1 1 125 125 PHE H H 1 8.450 0.010 . 1 . . . . . . . . 5918 1 560 . 1 1 125 125 PHE C C 13 176.400 0.200 . 1 . . . . . . . . 5918 1 561 . 1 1 125 125 PHE CA C 13 56.900 0.200 . 1 . . . . . . . . 5918 1 562 . 1 1 125 125 PHE CB C 13 38.300 0.200 . 1 . . . . . . . . 5918 1 563 . 1 1 126 126 VAL N N 15 126.000 0.050 . 1 . . . . . . . . 5918 1 564 . 1 1 126 126 VAL H H 1 7.790 0.010 . 1 . . . . . . . . 5918 1 565 . 1 1 126 126 VAL C C 13 174.400 0.200 . 1 . . . . . . . . 5918 1 566 . 1 1 126 126 VAL CA C 13 60.400 0.200 . 1 . . . . . . . . 5918 1 567 . 1 1 126 126 VAL CB C 13 33.000 0.200 . 1 . . . . . . . . 5918 1 568 . 1 1 127 127 LYS N N 15 124.600 0.050 . 1 . . . . . . . . 5918 1 569 . 1 1 127 127 LYS H H 1 8.080 0.010 . 1 . . . . . . . . 5918 1 570 . 1 1 127 127 LYS C C 13 177.000 0.200 . 1 . . . . . . . . 5918 1 571 . 1 1 127 127 LYS CA C 13 55.800 0.200 . 1 . . . . . . . . 5918 1 572 . 1 1 127 127 LYS CB C 13 32.900 0.200 . 1 . . . . . . . . 5918 1 573 . 1 1 128 128 GLY N N 15 113.000 0.050 . 1 . . . . . . . . 5918 1 574 . 1 1 128 128 GLY H H 1 8.200 0.010 . 1 . . . . . . . . 5918 1 575 . 1 1 128 128 GLY CA C 13 44.700 0.200 . 1 . . . . . . . . 5918 1 576 . 1 1 129 129 HIS C C 13 179.000 0.200 . 1 . . . . . . . . 5918 1 577 . 1 1 129 129 HIS CA C 13 55.500 0.200 . 1 . . . . . . . . 5918 1 578 . 1 1 129 129 HIS CB C 13 29.000 0.200 . 1 . . . . . . . . 5918 1 579 . 1 1 130 130 THR N N 15 115.900 0.050 . 1 . . . . . . . . 5918 1 580 . 1 1 130 130 THR H H 1 7.820 0.010 . 1 . . . . . . . . 5918 1 581 . 1 1 130 130 THR C C 13 175.400 0.200 . 1 . . . . . . . . 5918 1 582 . 1 1 130 130 THR CA C 13 62.500 0.200 . 1 . . . . . . . . 5918 1 583 . 1 1 130 130 THR CB C 13 69.300 0.200 . 1 . . . . . . . . 5918 1 584 . 1 1 131 131 GLY N N 15 114.000 0.050 . 1 . . . . . . . . 5918 1 585 . 1 1 131 131 GLY H H 1 8.560 0.010 . 1 . . . . . . . . 5918 1 586 . 1 1 131 131 GLY C C 13 174.400 0.200 . 1 . . . . . . . . 5918 1 587 . 1 1 131 131 GLY CA C 13 45.400 0.200 . 1 . . . . . . . . 5918 1 588 . 1 1 132 132 HIS N N 15 119.700 0.050 . 1 . . . . . . . . 5918 1 589 . 1 1 132 132 HIS H H 1 7.960 0.010 . 1 . . . . . . . . 5918 1 590 . 1 1 132 132 HIS CA C 13 52.900 0.200 . 1 . . . . . . . . 5918 1 591 . 1 1 132 132 HIS CB C 13 28.900 0.200 . 1 . . . . . . . . 5918 1 592 . 1 1 133 133 PRO C C 13 179.400 0.200 . 1 . . . . . . . . 5918 1 593 . 1 1 133 133 PRO CA C 13 65.600 0.200 . 1 . . . . . . . . 5918 1 594 . 1 1 133 133 PRO CB C 13 31.200 0.200 . 1 . . . . . . . . 5918 1 595 . 1 1 134 134 GLU N N 15 120.600 0.050 . 1 . . . . . . . . 5918 1 596 . 1 1 134 134 GLU H H 1 9.150 0.010 . 1 . . . . . . . . 5918 1 597 . 1 1 134 134 GLU C C 13 178.600 0.200 . 1 . . . . . . . . 5918 1 598 . 1 1 134 134 GLU CA C 13 60.200 0.200 . 1 . . . . . . . . 5918 1 599 . 1 1 134 134 GLU CB C 13 26.600 0.200 . 1 . . . . . . . . 5918 1 600 . 1 1 135 135 ASN N N 15 117.000 0.050 . 1 . . . . . . . . 5918 1 601 . 1 1 135 135 ASN H H 1 7.220 0.010 . 1 . . . . . . . . 5918 1 602 . 1 1 135 135 ASN C C 13 177.300 0.200 . 1 . . . . . . . . 5918 1 603 . 1 1 135 135 ASN CA C 13 57.500 0.200 . 1 . . . . . . . . 5918 1 604 . 1 1 135 135 ASN CB C 13 38.800 0.200 . 1 . . . . . . . . 5918 1 605 . 1 1 136 136 GLU N N 15 122.200 0.050 . 1 . . . . . . . . 5918 1 606 . 1 1 136 136 GLU H H 1 7.660 0.010 . 1 . . . . . . . . 5918 1 607 . 1 1 136 136 GLU C C 13 178.700 0.200 . 1 . . . . . . . . 5918 1 608 . 1 1 136 136 GLU CA C 13 59.200 0.200 . 1 . . . . . . . . 5918 1 609 . 1 1 136 136 GLU CB C 13 28.100 0.200 . 1 . . . . . . . . 5918 1 610 . 1 1 137 137 ARG N N 15 120.300 0.050 . 1 . . . . . . . . 5918 1 611 . 1 1 137 137 ARG H H 1 7.590 0.010 . 1 . . . . . . . . 5918 1 612 . 1 1 137 137 ARG C C 13 180.200 0.200 . 1 . . . . . . . . 5918 1 613 . 1 1 137 137 ARG CA C 13 59.200 0.200 . 1 . . . . . . . . 5918 1 614 . 1 1 137 137 ARG CB C 13 29.900 0.200 . 1 . . . . . . . . 5918 1 615 . 1 1 138 138 VAL N N 15 114.300 0.050 . 1 . . . . . . . . 5918 1 616 . 1 1 138 138 VAL H H 1 7.600 0.010 . 1 . . . . . . . . 5918 1 617 . 1 1 138 138 VAL C C 13 177.300 0.200 . 1 . . . . . . . . 5918 1 618 . 1 1 138 138 VAL CA C 13 65.300 0.200 . 1 . . . . . . . . 5918 1 619 . 1 1 138 138 VAL CB C 13 30.900 0.200 . 1 . . . . . . . . 5918 1 620 . 1 1 139 139 ASP N N 15 125.400 0.050 . 1 . . . . . . . . 5918 1 621 . 1 1 139 139 ASP H H 1 7.760 0.010 . 1 . . . . . . . . 5918 1 622 . 1 1 139 139 ASP C C 13 176.700 0.200 . 1 . . . . . . . . 5918 1 623 . 1 1 139 139 ASP CA C 13 57.000 0.200 . 1 . . . . . . . . 5918 1 624 . 1 1 139 139 ASP CB C 13 41.300 0.200 . 1 . . . . . . . . 5918 1 625 . 1 1 140 140 ARG N N 15 119.000 0.050 . 1 . . . . . . . . 5918 1 626 . 1 1 140 140 ARG H H 1 7.840 0.010 . 1 . . . . . . . . 5918 1 627 . 1 1 140 140 ARG C C 13 179.700 0.200 . 1 . . . . . . . . 5918 1 628 . 1 1 140 140 ARG CA C 13 59.200 0.200 . 1 . . . . . . . . 5918 1 629 . 1 1 140 140 ARG CB C 13 29.600 0.200 . 1 . . . . . . . . 5918 1 630 . 1 1 141 141 GLU N N 15 121.600 0.050 . 1 . . . . . . . . 5918 1 631 . 1 1 141 141 GLU H H 1 7.680 0.010 . 1 . . . . . . . . 5918 1 632 . 1 1 141 141 GLU C C 13 177.800 0.200 . 1 . . . . . . . . 5918 1 633 . 1 1 141 141 GLU CA C 13 57.500 0.200 . 1 . . . . . . . . 5918 1 634 . 1 1 141 141 GLU CB C 13 27.500 0.200 . 1 . . . . . . . . 5918 1 635 . 1 1 142 142 ALA N N 15 125.500 0.050 . 1 . . . . . . . . 5918 1 636 . 1 1 142 142 ALA H H 1 8.370 0.010 . 1 . . . . . . . . 5918 1 637 . 1 1 142 142 ALA C C 13 180.100 0.200 . 1 . . . . . . . . 5918 1 638 . 1 1 142 142 ALA CA C 13 55.700 0.200 . 1 . . . . . . . . 5918 1 639 . 1 1 142 142 ALA CB C 13 17.000 0.200 . 1 . . . . . . . . 5918 1 640 . 1 1 143 143 ARG N N 15 117.700 0.050 . 1 . . . . . . . . 5918 1 641 . 1 1 143 143 ARG H H 1 7.680 0.010 . 1 . . . . . . . . 5918 1 642 . 1 1 143 143 ARG C C 13 178.500 0.200 . 1 . . . . . . . . 5918 1 643 . 1 1 143 143 ARG CA C 13 59.400 0.200 . 1 . . . . . . . . 5918 1 644 . 1 1 143 143 ARG CB C 13 28.900 0.200 . 1 . . . . . . . . 5918 1 645 . 1 1 144 144 ARG N N 15 124.300 0.050 . 1 . . . . . . . . 5918 1 646 . 1 1 144 144 ARG H H 1 8.080 0.010 . 1 . . . . . . . . 5918 1 647 . 1 1 144 144 ARG C C 13 180.600 0.200 . 1 . . . . . . . . 5918 1 648 . 1 1 144 144 ARG CA C 13 59.200 0.200 . 1 . . . . . . . . 5918 1 649 . 1 1 144 144 ARG CB C 13 29.600 0.200 . 1 . . . . . . . . 5918 1 650 . 1 1 145 145 GLN N N 15 120.600 0.050 . 1 . . . . . . . . 5918 1 651 . 1 1 145 145 GLN H H 1 8.070 0.010 . 1 . . . . . . . . 5918 1 652 . 1 1 145 145 GLN C C 13 179.500 0.200 . 1 . . . . . . . . 5918 1 653 . 1 1 145 145 GLN CA C 13 58.000 0.200 . 1 . . . . . . . . 5918 1 654 . 1 1 145 145 GLN CB C 13 28.200 0.200 . 1 . . . . . . . . 5918 1 655 . 1 1 146 146 ALA N N 15 124.500 0.050 . 1 . . . . . . . . 5918 1 656 . 1 1 146 146 ALA H H 1 7.890 0.010 . 1 . . . . . . . . 5918 1 657 . 1 1 146 146 ALA C C 13 176.800 0.200 . 1 . . . . . . . . 5918 1 658 . 1 1 146 146 ALA CA C 13 55.400 0.200 . 1 . . . . . . . . 5918 1 659 . 1 1 146 146 ALA CB C 13 17.100 0.200 . 1 . . . . . . . . 5918 1 660 . 1 1 147 147 GLN N N 15 116.200 0.050 . 1 . . . . . . . . 5918 1 661 . 1 1 147 147 GLN H H 1 7.850 0.010 . 1 . . . . . . . . 5918 1 662 . 1 1 147 147 GLN C C 13 178.900 0.200 . 1 . . . . . . . . 5918 1 663 . 1 1 147 147 GLN CA C 13 57.800 0.200 . 1 . . . . . . . . 5918 1 664 . 1 1 147 147 GLN CB C 13 28.000 0.200 . 1 . . . . . . . . 5918 1 665 . 1 1 148 148 SER N N 15 116.800 0.050 . 1 . . . . . . . . 5918 1 666 . 1 1 148 148 SER H H 1 7.790 0.010 . 1 . . . . . . . . 5918 1 667 . 1 1 148 148 SER C C 13 176.500 0.200 . 1 . . . . . . . . 5918 1 668 . 1 1 148 148 SER CA C 13 60.500 0.200 . 1 . . . . . . . . 5918 1 669 . 1 1 148 148 SER CB C 13 62.900 0.200 . 1 . . . . . . . . 5918 1 670 . 1 1 149 149 GLN N N 15 121.300 0.050 . 1 . . . . . . . . 5918 1 671 . 1 1 149 149 GLN H H 1 7.490 0.010 . 1 . . . . . . . . 5918 1 672 . 1 1 149 149 GLN C C 13 177.000 0.200 . 1 . . . . . . . . 5918 1 673 . 1 1 149 149 GLN CA C 13 56.100 0.200 . 1 . . . . . . . . 5918 1 674 . 1 1 149 149 GLN CB C 13 28.300 0.200 . 1 . . . . . . . . 5918 1 675 . 1 1 150 150 ALA N N 15 123.600 0.050 . 1 . . . . . . . . 5918 1 676 . 1 1 150 150 ALA H H 1 7.560 0.010 . 1 . . . . . . . . 5918 1 677 . 1 1 150 150 ALA C C 13 177.700 0.200 . 1 . . . . . . . . 5918 1 678 . 1 1 150 150 ALA CA C 13 52.500 0.200 . 1 . . . . . . . . 5918 1 679 . 1 1 150 150 ALA CB C 13 18.500 0.200 . 1 . . . . . . . . 5918 1 680 . 1 1 151 151 LYS N N 15 120.200 0.050 . 1 . . . . . . . . 5918 1 681 . 1 1 151 151 LYS H H 1 7.620 0.010 . 1 . . . . . . . . 5918 1 682 . 1 1 151 151 LYS C C 13 177.900 0.200 . 1 . . . . . . . . 5918 1 683 . 1 1 151 151 LYS CA C 13 56.000 0.200 . 1 . . . . . . . . 5918 1 684 . 1 1 151 151 LYS CB C 13 32.400 0.200 . 1 . . . . . . . . 5918 1 685 . 1 1 152 152 THR N N 15 118.800 0.050 . 1 . . . . . . . . 5918 1 686 . 1 1 152 152 THR H H 1 7.830 0.010 . 1 . . . . . . . . 5918 1 687 . 1 1 152 152 THR CA C 13 59.300 0.200 . 1 . . . . . . . . 5918 1 688 . 1 1 152 152 THR CB C 13 69.700 0.200 . 1 . . . . . . . . 5918 1 689 . 1 1 156 156 PRO C C 13 177.000 0.200 . 1 . . . . . . . . 5918 1 690 . 1 1 156 156 PRO CA C 13 62.700 0.200 . 1 . . . . . . . . 5918 1 691 . 1 1 156 156 PRO CB C 13 31.500 0.200 . 1 . . . . . . . . 5918 1 692 . 1 1 157 157 ARG N N 15 122.900 0.050 . 1 . . . . . . . . 5918 1 693 . 1 1 157 157 ARG H H 1 8.130 0.010 . 1 . . . . . . . . 5918 1 694 . 1 1 157 157 ARG C C 13 175.900 0.200 . 1 . . . . . . . . 5918 1 695 . 1 1 157 157 ARG CA C 13 55.300 0.200 . 1 . . . . . . . . 5918 1 696 . 1 1 157 157 ARG CB C 13 30.600 0.200 . 1 . . . . . . . . 5918 1 697 . 1 1 158 158 ALA N N 15 128.400 0.050 . 1 . . . . . . . . 5918 1 698 . 1 1 158 158 ALA H H 1 8.110 0.010 . 1 . . . . . . . . 5918 1 699 . 1 1 158 158 ALA CA C 13 50.200 0.200 . 1 . . . . . . . . 5918 1 700 . 1 1 158 158 ALA CB C 13 17.600 0.200 . 1 . . . . . . . . 5918 1 701 . 1 1 159 159 PRO C C 13 177.100 0.200 . 1 . . . . . . . . 5918 1 702 . 1 1 159 159 PRO CA C 13 62.900 0.200 . 1 . . . . . . . . 5918 1 703 . 1 1 159 159 PRO CB C 13 31.600 0.200 . 1 . . . . . . . . 5918 1 704 . 1 1 160 160 THR N N 15 115.900 0.050 . 1 . . . . . . . . 5918 1 705 . 1 1 160 160 THR H H 1 7.920 0.010 . 1 . . . . . . . . 5918 1 706 . 1 1 160 160 THR C C 13 174.300 0.200 . 1 . . . . . . . . 5918 1 707 . 1 1 160 160 THR CA C 13 61.400 0.200 . 1 . . . . . . . . 5918 1 708 . 1 1 160 160 THR CB C 13 69.800 0.200 . 1 . . . . . . . . 5918 1 709 . 1 1 161 161 LEU N N 15 126.300 0.050 . 1 . . . . . . . . 5918 1 710 . 1 1 161 161 LEU H H 1 7.940 0.010 . 1 . . . . . . . . 5918 1 711 . 1 1 161 161 LEU C C 13 176.800 0.200 . 1 . . . . . . . . 5918 1 712 . 1 1 161 161 LEU CA C 13 54.800 0.200 . 1 . . . . . . . . 5918 1 713 . 1 1 161 161 LEU CB C 13 41.900 0.200 . 1 . . . . . . . . 5918 1 714 . 1 1 162 162 PHE N N 15 122.600 0.050 . 1 . . . . . . . . 5918 1 715 . 1 1 162 162 PHE H H 1 7.990 0.010 . 1 . . . . . . . . 5918 1 716 . 1 1 162 162 PHE C C 13 175.300 0.200 . 1 . . . . . . . . 5918 1 717 . 1 1 162 162 PHE CA C 13 57.300 0.200 . 1 . . . . . . . . 5918 1 718 . 1 1 162 162 PHE CB C 13 39.400 0.200 . 1 . . . . . . . . 5918 1 719 . 1 1 163 163 HIS N N 15 122.600 0.050 . 1 . . . . . . . . 5918 1 720 . 1 1 163 163 HIS H H 1 8.090 0.010 . 1 . . . . . . . . 5918 1 721 . 1 1 163 163 HIS C C 13 173.700 0.200 . 1 . . . . . . . . 5918 1 722 . 1 1 163 163 HIS CA C 13 54.900 0.200 . 1 . . . . . . . . 5918 1 723 . 1 1 163 163 HIS CB C 13 29.400 0.200 . 1 . . . . . . . . 5918 1 724 . 1 1 164 164 GLU N N 15 124.800 0.050 . 1 . . . . . . . . 5918 1 725 . 1 1 164 164 GLU H H 1 8.250 0.010 . 1 . . . . . . . . 5918 1 726 . 1 1 164 164 GLU C C 13 176.200 0.200 . 1 . . . . . . . . 5918 1 727 . 1 1 164 164 GLU CA C 13 56.200 0.200 . 1 . . . . . . . . 5918 1 728 . 1 1 164 164 GLU CB C 13 30.000 0.200 . 1 . . . . . . . . 5918 1 729 . 1 1 165 165 GLU N N 15 124.400 0.050 . 1 . . . . . . . . 5918 1 730 . 1 1 165 165 GLU H H 1 8.300 0.010 . 1 . . . . . . . . 5918 1 731 . 1 1 165 165 GLU C C 13 175.200 0.200 . 1 . . . . . . . . 5918 1 732 . 1 1 165 165 GLU CA C 13 56.000 0.200 . 1 . . . . . . . . 5918 1 733 . 1 1 165 165 GLU CB C 13 30.000 0.200 . 1 . . . . . . . . 5918 1 734 . 1 1 166 166 ALA N N 15 132.400 0.050 . 1 . . . . . . . . 5918 1 735 . 1 1 166 166 ALA H H 1 7.780 0.010 . 1 . . . . . . . . 5918 1 736 . 1 1 166 166 ALA CA C 13 53.400 0.200 . 1 . . . . . . . . 5918 1 737 . 1 1 166 166 ALA CB C 13 19.600 0.200 . 1 . . . . . . . . 5918 1 stop_ save_