data_4575 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4575 _Entry.Title ; Letter to the Editor: Backbone resonance assignment of the N-terminal 24 kDa fragment of the gyrase B subunit from S. aureus complexed with novobiocin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-01-26 _Entry.Accession_date 2000-01-26 _Entry.Last_release_date 2000-04-03 _Entry.Original_release_date 2000-04-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Werner Klaus . . . 4575 2 Alfred Ross . . . 4575 3 Bernard Gsell . . . 4575 4 Hans Senn . . . 4575 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4575 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 583 4575 '15N chemical shifts' 202 4575 '1H chemical shifts' 582 4575 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-04-03 2000-01-26 original author . 4575 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4575 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20285168 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Klaus, W., Ross, A., Gsell, B., and Senn, H., "Letter to the Editor: Backbone Resonance Assignment of the N-terminal 24 kDa Fragment of the Gyrase B Subunit from S. aureus Complexed with Novobiocin," J. Biomol. NMR 16, 357-358 (2000). ; _Citation.Title ; Letter to the Editor: Backbone Resonance Assignment of the N-terminal 24 kDa Fragment of the Gyrase B Subunit from S. aureus Complexed with Novobiocin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 16 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 357 _Citation.Page_last 358 _Citation.Year 2000 _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 Werner Klaus . . . 4575 1 2 Alfred Ross . . . 4575 1 3 Bernard Gsell . . . 4575 1 4 Hans Senn . . . 4575 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID gyrase 4575 1 antibiotics 4575 1 'drug discovery' 4575 1 'protein-ligand interaction' 4575 1 'NMR assignment' 4575 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_gyrase_B _Assembly.Sf_category assembly _Assembly.Sf_framecode system_gyrase_B _Assembly.Entry_ID 4575 _Assembly.ID 1 _Assembly.Name 'N-terminal 24 kDa fragment of gyrase B' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4575 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 gyrB 1 $gyrase_B . . . native . . . . . 4575 1 2 novobiocin 2 $entity_NOV . . . native . . . . . 4575 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'N-terminal 24 kDa fragment of gyrase B' system 4575 1 'gyrase B' abbreviation 4575 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_gyrase_B _Entity.Sf_category entity _Entity.Sf_framecode gyrase_B _Entity.Entry_ID 4575 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'gyrase B fragment' _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 ; GLEVVRKRPGMYIGSTSERG LHHLVWEIVDNSIDEALAGY ANQIEVVIEKDNWIKVTDNG RGIPVDIQEKMGRPAVEVIL TVLHAGGKFGGGGYKVSGGL HGVGSSVVNALSQDLEVYVH RNETIYHQAYKKGVPQFDLK EVGTTDKTGTVIRFKADGEI FTETTVYNYETLQQRIRELA FLNKGIQITLRDERDEENVR EDSYHYEGGIK ; _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 211 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; truncated fragment of gyrase B: residues 24-234 with the point mutation Ala27 -> Val ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 PDB 4URM . "Crystal Structure Of Staph Gyraseb 24kda In Complex With Kibdelomycin" . . . . . 98.58 231 99.04 99.04 3.45e-146 . . . . 4575 1 2 no PDB 4URO . "Crystal Structure Of Staph Gyraseb 24kda In Complex With Novobiocin" . . . . . 98.58 231 99.04 99.04 3.45e-146 . . . . 4575 1 3 no DBJ BAA01369 . "DNA gyrase B [Staphylococcus aureus]" . . . . . 100.00 644 99.53 99.53 8.25e-145 . . . . 4575 1 4 no DBJ BAB41221 . "DNA gyrase subunit B [Staphylococcus aureus subsp. aureus N315]" . . . . . 100.00 644 99.05 99.53 3.80e-144 . . . . 4575 1 5 no DBJ BAB56167 . "DNA gyrase subunit B [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 100.00 644 99.05 99.53 3.80e-144 . . . . 4575 1 6 no DBJ BAB93870 . "DNA gyrase subunit B [Staphylococcus aureus subsp. aureus MW2]" . . . . . 100.00 644 99.53 99.53 8.25e-145 . . . . 4575 1 7 no DBJ BAC11788 . "gyrase B [Staphylococcus aureus]" . . . . . 57.35 392 100.00 100.00 8.55e-77 . . . . 4575 1 8 no EMBL CAA50570 . "DNA gyrase [Staphylococcus aureus]" . . . . . 100.00 644 99.53 99.53 8.25e-145 . . . . 4575 1 9 no EMBL CAG39033 . "DNA gyrase subunit B [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 100.00 643 99.53 99.53 1.22e-144 . . . . 4575 1 10 no EMBL CAG41777 . "DNA gyrase subunit B [Staphylococcus aureus subsp. aureus MSSA476]" . . . . . 100.00 643 99.53 99.53 8.18e-145 . . . . 4575 1 11 no EMBL CAI79693 . "DNA gyrase subunit B [Staphylococcus aureus RF122]" . . . . . 100.00 644 99.53 99.53 1.08e-144 . . . . 4575 1 12 no EMBL CAQ48445 . "DNA gyrase, B subunit [Staphylococcus aureus subsp. aureus ST398]" . . . . . 100.00 644 99.05 99.53 2.99e-144 . . . . 4575 1 13 no GB AAW37393 . "DNA gyrase, B subunit [Staphylococcus aureus subsp. aureus COL]" . . . . . 100.00 644 99.05 99.05 3.09e-144 . . . . 4575 1 14 no GB ABD21942 . "DNA gyrase, B subunit [Staphylococcus aureus subsp. aureus USA300_FPR3757]" . . . . . 100.00 644 99.53 99.53 8.25e-145 . . . . 4575 1 15 no GB ABD29196 . "DNA gyrase, B subunit [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 100.00 644 99.53 99.53 8.25e-145 . . . . 4575 1 16 no GB ABD52436 . "gyrase B [Staphylococcus aureus]" . . . . . 53.08 398 97.32 98.21 4.46e-67 . . . . 4575 1 17 no GB ABQ47819 . "DNA gyrase subunit B [Staphylococcus aureus subsp. aureus JH9]" . . . . . 100.00 640 99.05 99.53 5.32e-144 . . . . 4575 1 18 no REF WP_000255576 . "DNA gyrase subunit B [Staphylococcus aureus]" . . . . . 100.00 644 99.05 99.05 3.09e-144 . . . . 4575 1 19 no REF WP_000255577 . "DNA gyrase subunit B [Staphylococcus aureus]" . . . . . 100.00 644 98.10 99.05 1.64e-142 . . . . 4575 1 20 no REF WP_000255578 . "MULTISPECIES: DNA gyrase subunit B [Bacteria]" . . . . . 100.00 644 99.05 99.53 3.80e-144 . . . . 4575 1 21 no REF WP_000255579 . "DNA gyrase subunit B [Staphylococcus argenteus]" . . . . . 100.00 644 97.63 99.05 4.20e-143 . . . . 4575 1 22 no REF WP_000255580 . "DNA gyrase subunit B [Staphylococcus aureus]" . . . . . 100.00 644 99.05 99.05 9.42e-144 . . . . 4575 1 23 no SP P0A0K7 . "RecName: Full=DNA gyrase subunit B" . . . . . 100.00 644 99.53 99.53 8.25e-145 . . . . 4575 1 24 no SP P0A0K8 . "RecName: Full=DNA gyrase subunit B" . . . . . 100.00 644 99.53 99.53 8.25e-145 . . . . 4575 1 25 no SP P66936 . "RecName: Full=DNA gyrase subunit B" . . . . . 100.00 644 99.05 99.53 3.80e-144 . . . . 4575 1 26 no SP P66937 . "RecName: Full=DNA gyrase subunit B" . . . . . 100.00 644 99.05 99.53 3.80e-144 . . . . 4575 1 27 no SP Q2FKQ1 . "RecName: Full=DNA gyrase subunit B" . . . . . 100.00 644 99.53 99.53 8.25e-145 . . . . 4575 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'gyrase B fragment' common 4575 1 'gyrase B' abbreviation 4575 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 24 GLY . 4575 1 2 25 LEU . 4575 1 3 26 GLU . 4575 1 4 27 VAL . 4575 1 5 28 VAL . 4575 1 6 29 ARG . 4575 1 7 30 LYS . 4575 1 8 31 ARG . 4575 1 9 32 PRO . 4575 1 10 33 GLY . 4575 1 11 34 MET . 4575 1 12 35 TYR . 4575 1 13 36 ILE . 4575 1 14 37 GLY . 4575 1 15 38 SER . 4575 1 16 39 THR . 4575 1 17 40 SER . 4575 1 18 41 GLU . 4575 1 19 42 ARG . 4575 1 20 43 GLY . 4575 1 21 44 LEU . 4575 1 22 45 HIS . 4575 1 23 46 HIS . 4575 1 24 47 LEU . 4575 1 25 48 VAL . 4575 1 26 49 TRP . 4575 1 27 50 GLU . 4575 1 28 51 ILE . 4575 1 29 52 VAL . 4575 1 30 53 ASP . 4575 1 31 54 ASN . 4575 1 32 55 SER . 4575 1 33 56 ILE . 4575 1 34 57 ASP . 4575 1 35 58 GLU . 4575 1 36 59 ALA . 4575 1 37 60 LEU . 4575 1 38 61 ALA . 4575 1 39 62 GLY . 4575 1 40 63 TYR . 4575 1 41 64 ALA . 4575 1 42 65 ASN . 4575 1 43 66 GLN . 4575 1 44 67 ILE . 4575 1 45 68 GLU . 4575 1 46 69 VAL . 4575 1 47 70 VAL . 4575 1 48 71 ILE . 4575 1 49 72 GLU . 4575 1 50 73 LYS . 4575 1 51 74 ASP . 4575 1 52 75 ASN . 4575 1 53 76 TRP . 4575 1 54 77 ILE . 4575 1 55 78 LYS . 4575 1 56 79 VAL . 4575 1 57 80 THR . 4575 1 58 81 ASP . 4575 1 59 82 ASN . 4575 1 60 83 GLY . 4575 1 61 84 ARG . 4575 1 62 85 GLY . 4575 1 63 86 ILE . 4575 1 64 87 PRO . 4575 1 65 88 VAL . 4575 1 66 89 ASP . 4575 1 67 90 ILE . 4575 1 68 91 GLN . 4575 1 69 92 GLU . 4575 1 70 93 LYS . 4575 1 71 94 MET . 4575 1 72 95 GLY . 4575 1 73 96 ARG . 4575 1 74 97 PRO . 4575 1 75 98 ALA . 4575 1 76 99 VAL . 4575 1 77 100 GLU . 4575 1 78 101 VAL . 4575 1 79 102 ILE . 4575 1 80 103 LEU . 4575 1 81 104 THR . 4575 1 82 105 VAL . 4575 1 83 106 LEU . 4575 1 84 107 HIS . 4575 1 85 108 ALA . 4575 1 86 109 GLY . 4575 1 87 110 GLY . 4575 1 88 111 LYS . 4575 1 89 112 PHE . 4575 1 90 113 GLY . 4575 1 91 114 GLY . 4575 1 92 115 GLY . 4575 1 93 116 GLY . 4575 1 94 117 TYR . 4575 1 95 118 LYS . 4575 1 96 119 VAL . 4575 1 97 120 SER . 4575 1 98 121 GLY . 4575 1 99 122 GLY . 4575 1 100 123 LEU . 4575 1 101 124 HIS . 4575 1 102 125 GLY . 4575 1 103 126 VAL . 4575 1 104 127 GLY . 4575 1 105 128 SER . 4575 1 106 129 SER . 4575 1 107 130 VAL . 4575 1 108 131 VAL . 4575 1 109 132 ASN . 4575 1 110 133 ALA . 4575 1 111 134 LEU . 4575 1 112 135 SER . 4575 1 113 136 GLN . 4575 1 114 137 ASP . 4575 1 115 138 LEU . 4575 1 116 139 GLU . 4575 1 117 140 VAL . 4575 1 118 141 TYR . 4575 1 119 142 VAL . 4575 1 120 143 HIS . 4575 1 121 144 ARG . 4575 1 122 145 ASN . 4575 1 123 146 GLU . 4575 1 124 147 THR . 4575 1 125 148 ILE . 4575 1 126 149 TYR . 4575 1 127 150 HIS . 4575 1 128 151 GLN . 4575 1 129 152 ALA . 4575 1 130 153 TYR . 4575 1 131 154 LYS . 4575 1 132 155 LYS . 4575 1 133 156 GLY . 4575 1 134 157 VAL . 4575 1 135 158 PRO . 4575 1 136 159 GLN . 4575 1 137 160 PHE . 4575 1 138 161 ASP . 4575 1 139 162 LEU . 4575 1 140 163 LYS . 4575 1 141 164 GLU . 4575 1 142 165 VAL . 4575 1 143 166 GLY . 4575 1 144 167 THR . 4575 1 145 168 THR . 4575 1 146 169 ASP . 4575 1 147 170 LYS . 4575 1 148 171 THR . 4575 1 149 172 GLY . 4575 1 150 173 THR . 4575 1 151 174 VAL . 4575 1 152 175 ILE . 4575 1 153 176 ARG . 4575 1 154 177 PHE . 4575 1 155 178 LYS . 4575 1 156 179 ALA . 4575 1 157 180 ASP . 4575 1 158 181 GLY . 4575 1 159 182 GLU . 4575 1 160 183 ILE . 4575 1 161 184 PHE . 4575 1 162 185 THR . 4575 1 163 186 GLU . 4575 1 164 187 THR . 4575 1 165 188 THR . 4575 1 166 189 VAL . 4575 1 167 190 TYR . 4575 1 168 191 ASN . 4575 1 169 192 TYR . 4575 1 170 193 GLU . 4575 1 171 194 THR . 4575 1 172 195 LEU . 4575 1 173 196 GLN . 4575 1 174 197 GLN . 4575 1 175 198 ARG . 4575 1 176 199 ILE . 4575 1 177 200 ARG . 4575 1 178 201 GLU . 4575 1 179 202 LEU . 4575 1 180 203 ALA . 4575 1 181 204 PHE . 4575 1 182 205 LEU . 4575 1 183 206 ASN . 4575 1 184 207 LYS . 4575 1 185 208 GLY . 4575 1 186 209 ILE . 4575 1 187 210 GLN . 4575 1 188 211 ILE . 4575 1 189 212 THR . 4575 1 190 213 LEU . 4575 1 191 214 ARG . 4575 1 192 215 ASP . 4575 1 193 216 GLU . 4575 1 194 217 ARG . 4575 1 195 218 ASP . 4575 1 196 219 GLU . 4575 1 197 220 GLU . 4575 1 198 221 ASN . 4575 1 199 222 VAL . 4575 1 200 223 ARG . 4575 1 201 224 GLU . 4575 1 202 225 ASP . 4575 1 203 226 SER . 4575 1 204 227 TYR . 4575 1 205 228 HIS . 4575 1 206 229 TYR . 4575 1 207 230 GLU . 4575 1 208 231 GLY . 4575 1 209 232 GLY . 4575 1 210 233 ILE . 4575 1 211 234 LYS . 4575 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 4575 1 . LEU 2 2 4575 1 . GLU 3 3 4575 1 . VAL 4 4 4575 1 . VAL 5 5 4575 1 . ARG 6 6 4575 1 . LYS 7 7 4575 1 . ARG 8 8 4575 1 . PRO 9 9 4575 1 . GLY 10 10 4575 1 . MET 11 11 4575 1 . TYR 12 12 4575 1 . ILE 13 13 4575 1 . GLY 14 14 4575 1 . SER 15 15 4575 1 . THR 16 16 4575 1 . SER 17 17 4575 1 . GLU 18 18 4575 1 . ARG 19 19 4575 1 . GLY 20 20 4575 1 . LEU 21 21 4575 1 . HIS 22 22 4575 1 . HIS 23 23 4575 1 . LEU 24 24 4575 1 . VAL 25 25 4575 1 . TRP 26 26 4575 1 . GLU 27 27 4575 1 . ILE 28 28 4575 1 . VAL 29 29 4575 1 . ASP 30 30 4575 1 . ASN 31 31 4575 1 . SER 32 32 4575 1 . ILE 33 33 4575 1 . ASP 34 34 4575 1 . GLU 35 35 4575 1 . ALA 36 36 4575 1 . LEU 37 37 4575 1 . ALA 38 38 4575 1 . GLY 39 39 4575 1 . TYR 40 40 4575 1 . ALA 41 41 4575 1 . ASN 42 42 4575 1 . GLN 43 43 4575 1 . ILE 44 44 4575 1 . GLU 45 45 4575 1 . VAL 46 46 4575 1 . VAL 47 47 4575 1 . ILE 48 48 4575 1 . GLU 49 49 4575 1 . LYS 50 50 4575 1 . ASP 51 51 4575 1 . ASN 52 52 4575 1 . TRP 53 53 4575 1 . ILE 54 54 4575 1 . LYS 55 55 4575 1 . VAL 56 56 4575 1 . THR 57 57 4575 1 . ASP 58 58 4575 1 . ASN 59 59 4575 1 . GLY 60 60 4575 1 . ARG 61 61 4575 1 . GLY 62 62 4575 1 . ILE 63 63 4575 1 . PRO 64 64 4575 1 . VAL 65 65 4575 1 . ASP 66 66 4575 1 . ILE 67 67 4575 1 . GLN 68 68 4575 1 . GLU 69 69 4575 1 . LYS 70 70 4575 1 . MET 71 71 4575 1 . GLY 72 72 4575 1 . ARG 73 73 4575 1 . PRO 74 74 4575 1 . ALA 75 75 4575 1 . VAL 76 76 4575 1 . GLU 77 77 4575 1 . VAL 78 78 4575 1 . ILE 79 79 4575 1 . LEU 80 80 4575 1 . THR 81 81 4575 1 . VAL 82 82 4575 1 . LEU 83 83 4575 1 . HIS 84 84 4575 1 . ALA 85 85 4575 1 . GLY 86 86 4575 1 . GLY 87 87 4575 1 . LYS 88 88 4575 1 . PHE 89 89 4575 1 . GLY 90 90 4575 1 . GLY 91 91 4575 1 . GLY 92 92 4575 1 . GLY 93 93 4575 1 . TYR 94 94 4575 1 . LYS 95 95 4575 1 . VAL 96 96 4575 1 . SER 97 97 4575 1 . GLY 98 98 4575 1 . GLY 99 99 4575 1 . LEU 100 100 4575 1 . HIS 101 101 4575 1 . GLY 102 102 4575 1 . VAL 103 103 4575 1 . GLY 104 104 4575 1 . SER 105 105 4575 1 . SER 106 106 4575 1 . VAL 107 107 4575 1 . VAL 108 108 4575 1 . ASN 109 109 4575 1 . ALA 110 110 4575 1 . LEU 111 111 4575 1 . SER 112 112 4575 1 . GLN 113 113 4575 1 . ASP 114 114 4575 1 . LEU 115 115 4575 1 . GLU 116 116 4575 1 . VAL 117 117 4575 1 . TYR 118 118 4575 1 . VAL 119 119 4575 1 . HIS 120 120 4575 1 . ARG 121 121 4575 1 . ASN 122 122 4575 1 . GLU 123 123 4575 1 . THR 124 124 4575 1 . ILE 125 125 4575 1 . TYR 126 126 4575 1 . HIS 127 127 4575 1 . GLN 128 128 4575 1 . ALA 129 129 4575 1 . TYR 130 130 4575 1 . LYS 131 131 4575 1 . LYS 132 132 4575 1 . GLY 133 133 4575 1 . VAL 134 134 4575 1 . PRO 135 135 4575 1 . GLN 136 136 4575 1 . PHE 137 137 4575 1 . ASP 138 138 4575 1 . LEU 139 139 4575 1 . LYS 140 140 4575 1 . GLU 141 141 4575 1 . VAL 142 142 4575 1 . GLY 143 143 4575 1 . THR 144 144 4575 1 . THR 145 145 4575 1 . ASP 146 146 4575 1 . LYS 147 147 4575 1 . THR 148 148 4575 1 . GLY 149 149 4575 1 . THR 150 150 4575 1 . VAL 151 151 4575 1 . ILE 152 152 4575 1 . ARG 153 153 4575 1 . PHE 154 154 4575 1 . LYS 155 155 4575 1 . ALA 156 156 4575 1 . ASP 157 157 4575 1 . GLY 158 158 4575 1 . GLU 159 159 4575 1 . ILE 160 160 4575 1 . PHE 161 161 4575 1 . THR 162 162 4575 1 . GLU 163 163 4575 1 . THR 164 164 4575 1 . THR 165 165 4575 1 . VAL 166 166 4575 1 . TYR 167 167 4575 1 . ASN 168 168 4575 1 . TYR 169 169 4575 1 . GLU 170 170 4575 1 . THR 171 171 4575 1 . LEU 172 172 4575 1 . GLN 173 173 4575 1 . GLN 174 174 4575 1 . ARG 175 175 4575 1 . ILE 176 176 4575 1 . ARG 177 177 4575 1 . GLU 178 178 4575 1 . LEU 179 179 4575 1 . ALA 180 180 4575 1 . PHE 181 181 4575 1 . LEU 182 182 4575 1 . ASN 183 183 4575 1 . LYS 184 184 4575 1 . GLY 185 185 4575 1 . ILE 186 186 4575 1 . GLN 187 187 4575 1 . ILE 188 188 4575 1 . THR 189 189 4575 1 . LEU 190 190 4575 1 . ARG 191 191 4575 1 . ASP 192 192 4575 1 . GLU 193 193 4575 1 . ARG 194 194 4575 1 . ASP 195 195 4575 1 . GLU 196 196 4575 1 . GLU 197 197 4575 1 . ASN 198 198 4575 1 . VAL 199 199 4575 1 . ARG 200 200 4575 1 . GLU 201 201 4575 1 . ASP 202 202 4575 1 . SER 203 203 4575 1 . TYR 204 204 4575 1 . HIS 205 205 4575 1 . TYR 206 206 4575 1 . GLU 207 207 4575 1 . GLY 208 208 4575 1 . GLY 209 209 4575 1 . ILE 210 210 4575 1 . LYS 211 211 4575 1 stop_ save_ save_entity_NOV _Entity.Sf_category entity _Entity.Sf_framecode entity_NOV _Entity.Entry_ID 4575 _Entity.ID 2 _Entity.BMRB_code NOV _Entity.Name NOVOBIOCIN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NOV _Entity.Nonpolymer_comp_label $chem_comp_NOV _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 612.624 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID NOVOBIOCIN BMRB 4575 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID NOVOBIOCIN BMRB 4575 2 NOV 'Three letter code' 4575 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 NOV $chem_comp_NOV 4575 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NOV C1 4575 2 2 1 NOV C10 4575 2 3 1 NOV C11 4575 2 4 1 NOV C12 4575 2 5 1 NOV C13 4575 2 6 1 NOV C14 4575 2 7 1 NOV C15 4575 2 8 1 NOV C16 4575 2 9 1 NOV C17 4575 2 10 1 NOV C18 4575 2 11 1 NOV C19 4575 2 12 1 NOV C2 4575 2 13 1 NOV C20 4575 2 14 1 NOV C21 4575 2 15 1 NOV C22 4575 2 16 1 NOV C23 4575 2 17 1 NOV C24 4575 2 18 1 NOV C25 4575 2 19 1 NOV C26 4575 2 20 1 NOV C27 4575 2 21 1 NOV C28 4575 2 22 1 NOV C29 4575 2 23 1 NOV C3 4575 2 24 1 NOV C30 4575 2 25 1 NOV C31 4575 2 26 1 NOV C4 4575 2 27 1 NOV C5 4575 2 28 1 NOV C6 4575 2 29 1 NOV C7 4575 2 30 1 NOV C8 4575 2 31 1 NOV C9 4575 2 32 1 NOV H10 4575 2 33 1 NOV H11 4575 2 34 1 NOV H11A 4575 2 35 1 NOV H12 4575 2 36 1 NOV H13 4575 2 37 1 NOV H15 4575 2 38 1 NOV H18 4575 2 39 1 NOV H19 4575 2 40 1 NOV H201 4575 2 41 1 NOV H202 4575 2 42 1 NOV H21 4575 2 43 1 NOV H21A 4575 2 44 1 NOV H22 4575 2 45 1 NOV H23 4575 2 46 1 NOV H231 4575 2 47 1 NOV H232 4575 2 48 1 NOV H233 4575 2 49 1 NOV H241 4575 2 50 1 NOV H242 4575 2 51 1 NOV H243 4575 2 52 1 NOV H251 4575 2 53 1 NOV H252 4575 2 54 1 NOV H253 4575 2 55 1 NOV H261 4575 2 56 1 NOV H262 4575 2 57 1 NOV H263 4575 2 58 1 NOV H27 4575 2 59 1 NOV H28 4575 2 60 1 NOV H29 4575 2 61 1 NOV H30 4575 2 62 1 NOV HN11 4575 2 63 1 NOV HN12 4575 2 64 1 NOV HN2 4575 2 65 1 NOV HO3 4575 2 66 1 NOV HO6 4575 2 67 1 NOV HO9 4575 2 68 1 NOV N1 4575 2 69 1 NOV N2 4575 2 70 1 NOV O1 4575 2 71 1 NOV O10 4575 2 72 1 NOV O11 4575 2 73 1 NOV O2 4575 2 74 1 NOV O3 4575 2 75 1 NOV O4 4575 2 76 1 NOV O5 4575 2 77 1 NOV O6 4575 2 78 1 NOV O7 4575 2 79 1 NOV O8 4575 2 80 1 NOV O9 4575 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4575 _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 $gyrase_B . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . . . . . . . . . 4575 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 4575 _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 $gyrase_B . 'recombinant technology' 'Escherichi coli' 'E. coli' . . Escherichi coli . . . . . . . . . . . . . . . . . . . . . . . 4575 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NOV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NOV _Chem_comp.Entry_ID 4575 _Chem_comp.ID NOV _Chem_comp.Provenance PDB _Chem_comp.Name NOVOBIOCIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NOV _Chem_comp.PDB_code NOV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NOV _Chem_comp.Number_atoms_all 80 _Chem_comp.Number_atoms_nh 44 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms '4-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)benzamido]-8-methylcoumarin-7-yl 3-O-carbamoyl-5,5-di-C-methyl-alpha-l-lyxofuranoside' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C31 H36 N2 O11' _Chem_comp.Formula_weight 612.624 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AJ6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 InChI InChI 1.03 4575 NOV YJQPYGGHQPGBLI-KGSXXDOSSA-N InChIKey InChI 1.03 4575 NOV O=C(c1ccc(O)c(c1)C\C=C(/C)C)NC3=C(O)c4ccc(OC2OC(C(OC)C(OC(=O)N)C2O)(C)C)c(c4OC3=O)C SMILES ACDLabs 12.01 4575 NOV CO[CH]1[CH](OC(N)=O)[CH](O)[CH](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C SMILES CACTVS 3.370 4575 NOV Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O SMILES 'OpenEye OEToolkits' 1.7.0 4575 NOV CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C SMILES_CANONICAL CACTVS 3.370 4575 NOV Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 4575 NOV stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide 'SYSTEMATIC NAME' ACDLabs 12.01 4575 NOV '[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]carbonylamino]-8-methyl-2-oxo-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-oxan-4-yl] carbamate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 4575 NOV stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 60.208 . -1.177 . 37.838 . 8.460 -1.980 -2.773 1 . 4575 NOV C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 57.799 . -8.431 . 33.599 . 1.281 1.236 -0.139 22 . 4575 NOV C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 57.580 . -7.284 . 34.371 . 2.521 0.673 -0.034 23 . 4575 NOV C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 58.544 . -3.804 . 40.332 . 8.358 1.169 1.403 4 . 4575 NOV C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 60.964 . -13.271 . 32.562 . -4.502 0.273 0.147 31 . 4575 NOV C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 62.044 . -12.409 . 32.093 . -5.847 0.860 -0.008 33 . 4575 NOV C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 61.786 . -11.175 . 31.463 . -6.852 0.144 -0.664 34 . 4575 NOV C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 62.880 . -10.436 . 30.982 . -8.106 0.694 -0.807 35 . 4575 NOV C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 64.175 . -10.913 . 31.170 . -8.373 1.960 -0.300 36 . 4575 NOV C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 64.434 . -12.148 . 31.798 . -7.376 2.676 0.354 38 . 4575 NOV C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 63.342 . -12.903 . 32.251 . -6.121 2.130 0.505 39 . 4575 NOV C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 59.618 . -8.180 . 37.496 . 1.779 -2.566 1.795 19 . 4575 NOV C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 62.694 . -9.081 . 30.349 . -9.190 -0.077 -1.515 40 . 4575 NOV C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 62.796 . -7.897 . 31.292 . -10.098 -0.717 -0.496 41 . 4575 NOV C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 61.812 . -7.062 . 31.682 . -10.190 -2.023 -0.429 42 . 4575 NOV C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 60.134 . -4.517 . 35.150 . 5.548 0.514 -3.468 14 . 4575 NOV C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 62.052 . -5.926 . 32.654 . -9.281 -2.886 -1.266 43 . 4575 NOV C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 60.398 . -7.148 . 31.199 . -11.204 -2.661 0.484 44 . 4575 NOV C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 58.880 . -2.410 . 34.374 . 5.892 1.884 -1.407 15 . 4575 NOV C27 C27 C27 C27 . C . . R 0 . . . 1 no no . . . . 59.025 . -2.985 . 36.835 . 7.205 -0.216 -1.745 7 . 4575 NOV C28 C28 C28 C28 . C . . S 0 . . . 1 no no . . . . 58.587 . -3.919 . 37.957 . 7.473 -0.318 -0.241 8 . 4575 NOV C29 C29 C29 C29 . C . . R 0 . . . 1 no no . . . . 57.181 . -4.381 . 37.605 . 6.324 -1.085 0.421 9 . 4575 NOV C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 58.237 . -7.159 . 35.625 . 2.682 -0.563 0.588 17 . 4575 NOV C30 C30 C30 C30 . C . . R 0 . . . 1 no no . . . . 57.198 . -5.074 . 36.249 . 5.003 -0.374 0.113 11 . 4575 NOV C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 58.931 . -3.577 . 35.401 . 5.851 0.462 -1.969 13 . 4575 NOV C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 59.009 . -8.190 . 36.154 . 1.592 -1.232 1.118 18 . 4575 NOV C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 59.165 . -9.313 . 35.425 . 0.326 -0.671 1.025 20 . 4575 NOV C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 60.271 . -11.385 . 35.362 . -1.983 -0.790 1.459 25 . 4575 NOV C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 59.730 . -11.588 . 33.996 . -2.228 0.451 0.842 27 . 4575 NOV C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 58.964 . -10.672 . 33.396 . -1.174 1.160 0.297 28 . 4575 NOV C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 58.637 . -9.434 . 34.125 . 0.170 0.574 0.391 21 . 4575 NOV H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 57.339 . -8.544 . 32.628 . 1.161 2.192 -0.626 64 . 4575 NOV H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 56.921 . -6.505 . 34.018 . 3.380 1.186 -0.440 65 . 4575 NOV H11A H11A H11A H11A . H . . N 0 . . . 0 no no . . . . 61.216 . -0.790 . 38.046 . 8.836 -1.301 -3.539 45 . 4575 NOV H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 59.658 . -0.453 . 37.219 . 9.157 -2.006 -1.936 46 . 4575 NOV H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 59.671 . -1.331 . 38.786 . 8.359 -2.981 -3.193 47 . 4575 NOV H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 60.776 . -10.808 . 31.353 . -6.645 -0.840 -1.059 68 . 4575 NOV H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 65.446 . -12.503 . 31.927 . -7.588 3.659 0.747 70 . 4575 NOV H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 63.504 . -13.862 . 32.720 . -5.349 2.685 1.017 71 . 4575 NOV H201 H201 H201 H201 . H . . N 0 . . . 0 no no . . . . 63.477 . -8.963 . 29.585 . -9.769 0.602 -2.141 72 . 4575 NOV H202 H202 H202 H202 . H . . N 0 . . . 0 no no . . . . 61.690 . -9.061 . 29.901 . -8.740 -0.850 -2.137 73 . 4575 NOV H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 63.776 . -7.699 . 31.701 . -10.672 -0.101 0.179 74 . 4575 NOV H21A H21A H21A H21A . H . . N 0 . . . 0 no no . . . . 58.902 . -8.584 . 38.227 . 1.969 -2.411 2.857 61 . 4575 NOV H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 60.526 . -8.801 . 37.491 . 0.878 -3.166 1.671 62 . 4575 NOV H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 59.881 . -7.148 . 37.772 . 2.626 -3.085 1.346 63 . 4575 NOV H231 H231 H231 H231 . H . . N 0 . . . 0 no no . . . . 60.067 . -4.936 . 34.135 . 5.518 -0.499 -3.868 55 . 4575 NOV H232 H232 H232 H232 . H . . N 0 . . . 0 no no . . . . 61.070 . -3.949 . 35.251 . 4.583 0.997 -3.627 56 . 4575 NOV H233 H233 H233 H233 . H . . N 0 . . . 0 no no . . . . 60.120 . -5.335 . 35.886 . 6.327 1.083 -3.976 57 . 4575 NOV H241 H241 H241 H241 . H . . N 0 . . . 0 no no . . . . 61.111 . -5.383 . 32.824 . -8.559 -2.256 -1.786 75 . 4575 NOV H242 H242 H242 H242 . H . . N 0 . . . 0 no no . . . . 62.418 . -6.332 . 33.609 . -8.752 -3.588 -0.621 76 . 4575 NOV H243 H243 H243 H243 . H . . N 0 . . . 0 no no . . . . 62.802 . -5.238 . 32.236 . -9.873 -3.438 -1.995 77 . 4575 NOV H251 H251 H251 H251 . H . . N 0 . . . 0 no no . . . . 59.800 . -6.353 . 31.669 . -12.140 -2.805 -0.057 78 . 4575 NOV H252 H252 H252 H252 . H . . N 0 . . . 0 no no . . . . 60.376 . -7.025 . 30.106 . -10.830 -3.626 0.825 79 . 4575 NOV H253 H253 H253 H253 . H . . N 0 . . . 0 no no . . . . 59.978 . -8.129 . 31.466 . -11.377 -2.013 1.344 80 . 4575 NOV H261 H261 H261 H261 . H . . N 0 . . . 0 no no . . . . 58.813 . -2.820 . 33.355 . 6.780 2.396 -1.778 58 . 4575 NOV H262 H262 H262 H262 . H . . N 0 . . . 0 no no . . . . 57.999 . -1.783 . 34.575 . 5.002 2.427 -1.724 59 . 4575 NOV H263 H263 H263 H263 . H . . N 0 . . . 0 no no . . . . 59.792 . -1.801 . 34.465 . 5.925 1.844 -0.318 60 . 4575 NOV H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 58.285 . -2.171 . 36.801 . 7.991 0.375 -2.216 50 . 4575 NOV H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 59.311 . -4.739 . 38.073 . 8.411 -0.848 -0.073 51 . 4575 NOV H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 56.795 . -5.152 . 38.288 . 6.291 -2.101 0.029 52 . 4575 NOV H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 56.195 . -5.369 . 35.907 . 5.022 0.629 0.541 54 . 4575 NOV HN11 HN11 HN11 HN11 . H . . N 0 . . . 0 no no . . . . 58.581 . -3.407 . 42.296 . 9.059 2.493 2.753 48 . 4575 NOV HN12 HN12 HN12 HN12 . H . . N 0 . . . 0 no no . . . . 58.350 . -2.039 . 41.260 . 7.999 3.141 1.622 49 . 4575 NOV HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 59.292 . -13.577 . 33.583 . -3.739 1.819 1.192 67 . 4575 NOV HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 66.048 . -10.631 . 30.921 . -10.214 2.296 0.285 69 . 4575 NOV HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 55.411 . -3.554 . 37.541 . 5.835 -1.595 2.319 53 . 4575 NOV HO9 HO9 HO9 HO9 . H . . N 0 . . . 1 no no . . . . 58.808 . -11.722 . 31.832 . -2.296 2.645 -0.308 66 . 4575 NOV N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 58.487 . -3.022 . 41.378 . 8.484 2.381 1.980 3 . 4575 NOV N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 59.972 . -12.874 . 33.374 . -3.534 0.966 0.780 30 . 4575 NOV O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 60.309 . -2.425 . 37.138 . 7.185 -1.525 -2.317 2 . 4575 NOV O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 59.960 . -10.295 . 36.039 . -0.748 -1.309 1.536 24 . 4575 NOV O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 61.022 . -12.203 . 35.797 . -2.918 -1.410 1.938 26 . 4575 NOV O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 60.938 . -14.412 . 32.177 . -4.266 -0.834 -0.296 32 . 4575 NOV O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 65.239 . -10.176 . 30.719 . -9.610 2.500 -0.443 37 . 4575 NOV O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 58.706 . -4.986 . 40.406 . 8.966 0.217 1.850 5 . 4575 NOV O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 58.450 . -3.164 . 39.196 . 7.560 1.014 0.329 6 . 4575 NOV O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 56.295 . -3.281 . 37.757 . 6.527 -1.124 1.835 10 . 4575 NOV O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 57.702 . -4.255 . 35.185 . 4.830 -0.284 -1.303 12 . 4575 NOV O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 58.113 . -6.107 . 36.516 . 3.920 -1.114 0.680 16 . 4575 NOV O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . 58.503 . -10.879 . 32.147 . -1.374 2.356 -0.304 29 . 4575 NOV stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 O1 no N 1 . 4575 NOV 2 . SING C1 H11A no N 2 . 4575 NOV 3 . SING C1 H12 no N 3 . 4575 NOV 4 . SING C1 H13 no N 4 . 4575 NOV 5 . SING O1 C27 no N 5 . 4575 NOV 6 . SING N1 C12 no N 6 . 4575 NOV 7 . SING N1 HN11 no N 7 . 4575 NOV 8 . SING N1 HN12 no N 8 . 4575 NOV 9 . DOUB C12 O4 no N 9 . 4575 NOV 10 . SING C12 O5 no N 10 . 4575 NOV 11 . SING O5 C28 no N 11 . 4575 NOV 12 . SING C27 C28 no N 12 . 4575 NOV 13 . SING C27 C31 no N 13 . 4575 NOV 14 . SING C27 H27 no N 14 . 4575 NOV 15 . SING C28 C29 no N 15 . 4575 NOV 16 . SING C28 H28 no N 16 . 4575 NOV 17 . SING C29 O6 no N 17 . 4575 NOV 18 . SING C29 C30 no N 18 . 4575 NOV 19 . SING C29 H29 no N 19 . 4575 NOV 20 . SING O6 HO6 no N 20 . 4575 NOV 21 . SING C30 O7 no N 21 . 4575 NOV 22 . SING C30 O8 no N 22 . 4575 NOV 23 . SING C30 H30 no N 23 . 4575 NOV 24 . SING O7 C31 no N 24 . 4575 NOV 25 . SING C31 C23 no N 25 . 4575 NOV 26 . SING C31 C26 no N 26 . 4575 NOV 27 . SING C23 H231 no N 27 . 4575 NOV 28 . SING C23 H232 no N 28 . 4575 NOV 29 . SING C23 H233 no N 29 . 4575 NOV 30 . SING C26 H261 no N 30 . 4575 NOV 31 . SING C26 H262 no N 31 . 4575 NOV 32 . SING C26 H263 no N 32 . 4575 NOV 33 . SING O8 C3 no N 33 . 4575 NOV 34 . DOUB C3 C4 yes N 34 . 4575 NOV 35 . SING C3 C11 yes N 35 . 4575 NOV 36 . SING C4 C2 no N 36 . 4575 NOV 37 . SING C4 C5 yes N 37 . 4575 NOV 38 . SING C2 H21A no N 38 . 4575 NOV 39 . SING C2 H22 no N 39 . 4575 NOV 40 . SING C2 H23 no N 40 . 4575 NOV 41 . DOUB C5 C9 yes N 41 . 4575 NOV 42 . SING C5 O10 no N 42 . 4575 NOV 43 . SING C9 C10 yes N 43 . 4575 NOV 44 . SING C9 C8 no N 44 . 4575 NOV 45 . DOUB C10 C11 yes N 45 . 4575 NOV 46 . SING C10 H10 no N 46 . 4575 NOV 47 . SING C11 H11 no N 47 . 4575 NOV 48 . SING O10 C6 no N 48 . 4575 NOV 49 . DOUB C6 O11 no N 49 . 4575 NOV 50 . SING C6 C7 no N 50 . 4575 NOV 51 . DOUB C7 C8 no N 51 . 4575 NOV 52 . SING C7 N2 no N 52 . 4575 NOV 53 . SING C8 O9 no N 53 . 4575 NOV 54 . SING O9 HO9 no N 54 . 4575 NOV 55 . SING N2 C13 no N 55 . 4575 NOV 56 . SING N2 HN2 no N 56 . 4575 NOV 57 . DOUB C13 O2 no N 57 . 4575 NOV 58 . SING C13 C14 no N 58 . 4575 NOV 59 . DOUB C14 C15 yes N 59 . 4575 NOV 60 . SING C14 C19 yes N 60 . 4575 NOV 61 . SING C15 C16 yes N 61 . 4575 NOV 62 . SING C15 H15 no N 62 . 4575 NOV 63 . DOUB C16 C17 yes N 63 . 4575 NOV 64 . SING C16 C20 no N 64 . 4575 NOV 65 . SING C17 O3 no N 65 . 4575 NOV 66 . SING C17 C18 yes N 66 . 4575 NOV 67 . SING O3 HO3 no N 67 . 4575 NOV 68 . DOUB C18 C19 yes N 68 . 4575 NOV 69 . SING C18 H18 no N 69 . 4575 NOV 70 . SING C19 H19 no N 70 . 4575 NOV 71 . SING C20 C21 no N 71 . 4575 NOV 72 . SING C20 H201 no N 72 . 4575 NOV 73 . SING C20 H202 no N 73 . 4575 NOV 74 . DOUB C21 C22 no N 74 . 4575 NOV 75 . SING C21 H21 no N 75 . 4575 NOV 76 . SING C22 C24 no N 76 . 4575 NOV 77 . SING C22 C25 no N 77 . 4575 NOV 78 . SING C24 H241 no N 78 . 4575 NOV 79 . SING C24 H242 no N 79 . 4575 NOV 80 . SING C24 H243 no N 80 . 4575 NOV 81 . SING C25 H251 no N 81 . 4575 NOV 82 . SING C25 H252 no N 82 . 4575 NOV 83 . SING C25 H253 no N 83 . 4575 NOV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4575 _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 'gyrase B fragment' '[U-13C; U-15N]' . . 1 $gyrase_B . . 1.2 . . mM . . . . 4575 1 stop_ save_ ####################### # Sample conditions # ####################### save_gyrB _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode gyrB _Sample_condition_list.Entry_ID 4575 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 n/a 4575 1 temperature 308 0.03 K 4575 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 4575 _Software.ID 1 _Software.Name nmrPipe _Software.Version . _Software.Details . save_ save_GARANT _Software.Sf_category software _Software.Sf_framecode GARANT _Software.Entry_ID 4575 _Software.ID 2 _Software.Name GARANT _Software.Version . _Software.Details . 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 4575 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4575 _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 DMX . 600 . . . 4575 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 4575 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $gyrB . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4575 1 2 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $gyrB . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4575 1 3 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $gyrB . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4575 1 4 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $gyrB . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4575 1 5 HBHA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $gyrB . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4575 1 6 '15N-edited NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $gyrB . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4575 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 4575 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4575 _NMR_spec_expt.ID 2 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4575 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4575 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4575 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HBHA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4575 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '15N-edited NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4575 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4575 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4575 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4575 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_gyrB-novo_pH_6.5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode gyrB-novo_pH_6.5 _Assigned_chem_shift_list.Entry_ID 4575 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $gyrB _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 ; no H-H correlations for Arg42, Glu92, Gly110, Lys111, Ala152 ; _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 HNCA 1 $sample_1 . 4575 1 2 HNCO 1 $sample_1 . 4575 1 3 CBCA(CO)NH 1 $sample_1 . 4575 1 4 HNCACB 1 $sample_1 . 4575 1 5 HBHA(CO)NH 1 $sample_1 . 4575 1 6 '15N-edited NOESY-HSQC' 1 $sample_1 . 4575 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY C C 13 177.0 0.05 . 1 . . . . . . . . 4575 1 2 . 1 1 2 2 LEU N N 15 119.0 0.05 . 1 . . . . . . . . 4575 1 3 . 1 1 2 2 LEU H H 1 8.37 0.02 . 1 . . . . . . . . 4575 1 4 . 1 1 2 2 LEU CA C 13 56.3 0.05 . 1 . . . . . . . . 4575 1 5 . 1 1 2 2 LEU HA H 1 4.04 0.02 . 1 . . . . . . . . 4575 1 6 . 1 1 2 2 LEU CB C 13 41.4 0.05 . 1 . . . . . . . . 4575 1 7 . 1 1 2 2 LEU HB3 H 1 1.62 0.02 . 2 . . . . . . . . 4575 1 8 . 1 1 2 2 LEU C C 13 177.3 0.05 . 1 . . . . . . . . 4575 1 9 . 1 1 3 3 GLU N N 15 120.3 0.05 . 1 . . . . . . . . 4575 1 10 . 1 1 3 3 GLU H H 1 9.18 0.02 . 1 . . . . . . . . 4575 1 11 . 1 1 3 3 GLU CA C 13 60.1 0.05 . 1 . . . . . . . . 4575 1 12 . 1 1 3 3 GLU HA H 1 3.93 0.02 . 1 . . . . . . . . 4575 1 13 . 1 1 3 3 GLU CB C 13 27.7 0.05 . 1 . . . . . . . . 4575 1 14 . 1 1 3 3 GLU HB3 H 1 2.03 0.02 . 2 . . . . . . . . 4575 1 15 . 1 1 3 3 GLU C C 13 178.4 0.05 . 1 . . . . . . . . 4575 1 16 . 1 1 4 4 VAL N N 15 116.8 0.05 . 1 . . . . . . . . 4575 1 17 . 1 1 4 4 VAL H H 1 7.66 0.02 . 1 . . . . . . . . 4575 1 18 . 1 1 4 4 VAL CA C 13 65.2 0.05 . 1 . . . . . . . . 4575 1 19 . 1 1 4 4 VAL HA H 1 3.82 0.02 . 1 . . . . . . . . 4575 1 20 . 1 1 4 4 VAL CB C 13 31.4 0.05 . 1 . . . . . . . . 4575 1 21 . 1 1 4 4 VAL HB H 1 2.19 0.02 . 1 . . . . . . . . 4575 1 22 . 1 1 4 4 VAL C C 13 177.3 0.05 . 1 . . . . . . . . 4575 1 23 . 1 1 5 5 VAL N N 15 120.5 0.05 . 1 . . . . . . . . 4575 1 24 . 1 1 5 5 VAL H H 1 7.07 0.02 . 1 . . . . . . . . 4575 1 25 . 1 1 5 5 VAL CA C 13 64.2 0.05 . 1 . . . . . . . . 4575 1 26 . 1 1 5 5 VAL HA H 1 3.37 0.02 . 1 . . . . . . . . 4575 1 27 . 1 1 5 5 VAL CB C 13 31.5 0.05 . 1 . . . . . . . . 4575 1 28 . 1 1 5 5 VAL C C 13 176.6 0.05 . 1 . . . . . . . . 4575 1 29 . 1 1 6 6 ARG N N 15 112.9 0.05 . 1 . . . . . . . . 4575 1 30 . 1 1 6 6 ARG H H 1 6.63 0.02 . 1 . . . . . . . . 4575 1 31 . 1 1 6 6 ARG CA C 13 59.0 0.05 . 1 . . . . . . . . 4575 1 32 . 1 1 6 6 ARG HA H 1 3.56 0.02 . 1 . . . . . . . . 4575 1 33 . 1 1 6 6 ARG CB C 13 29.9 0.05 . 1 . . . . . . . . 4575 1 34 . 1 1 6 6 ARG C C 13 177.4 0.05 . 1 . . . . . . . . 4575 1 35 . 1 1 7 7 LYS N N 15 116.0 0.05 . 1 . . . . . . . . 4575 1 36 . 1 1 7 7 LYS H H 1 7.51 0.02 . 1 . . . . . . . . 4575 1 37 . 1 1 7 7 LYS CA C 13 57.8 0.05 . 1 . . . . . . . . 4575 1 38 . 1 1 7 7 LYS HA H 1 4.14 0.02 . 1 . . . . . . . . 4575 1 39 . 1 1 7 7 LYS CB C 13 33.5 0.05 . 1 . . . . . . . . 4575 1 40 . 1 1 7 7 LYS HB2 H 1 1.86 0.02 . 1 . . . . . . . . 4575 1 41 . 1 1 7 7 LYS HB3 H 1 1.86 0.02 . 1 . . . . . . . . 4575 1 42 . 1 1 7 7 LYS C C 13 177.6 0.05 . 1 . . . . . . . . 4575 1 43 . 1 1 8 8 ARG N N 15 116.3 0.05 . 1 . . . . . . . . 4575 1 44 . 1 1 8 8 ARG H H 1 7.20 0.02 . 1 . . . . . . . . 4575 1 45 . 1 1 8 8 ARG CA C 13 53.5 0.05 . 1 . . . . . . . . 4575 1 46 . 1 1 8 8 ARG CB C 13 31.1 0.05 . 1 . . . . . . . . 4575 1 47 . 1 1 9 9 PRO CA C 13 66.1 0.05 . 1 . . . . . . . . 4575 1 48 . 1 1 9 9 PRO HA H 1 4.54 0.02 . 1 . . . . . . . . 4575 1 49 . 1 1 9 9 PRO CB C 13 31.6 0.05 . 1 . . . . . . . . 4575 1 50 . 1 1 9 9 PRO C C 13 180.1 0.05 . 1 . . . . . . . . 4575 1 51 . 1 1 10 10 GLY N N 15 105.6 0.05 . 1 . . . . . . . . 4575 1 52 . 1 1 10 10 GLY H H 1 8.89 0.02 . 1 . . . . . . . . 4575 1 53 . 1 1 10 10 GLY CA C 13 46.4 0.05 . 1 . . . . . . . . 4575 1 54 . 1 1 10 10 GLY HA2 H 1 3.79 0.02 . 2 . . . . . . . . 4575 1 55 . 1 1 10 10 GLY HA3 H 1 3.43 0.02 . 2 . . . . . . . . 4575 1 56 . 1 1 10 10 GLY C C 13 175.7 0.05 . 1 . . . . . . . . 4575 1 57 . 1 1 11 11 MET N N 15 118.1 0.05 . 1 . . . . . . . . 4575 1 58 . 1 1 11 11 MET H H 1 7.51 0.02 . 1 . . . . . . . . 4575 1 59 . 1 1 11 11 MET CA C 13 57.3 0.05 . 1 . . . . . . . . 4575 1 60 . 1 1 11 11 MET HA H 1 4.10 0.02 . 1 . . . . . . . . 4575 1 61 . 1 1 11 11 MET CB C 13 32.4 0.05 . 1 . . . . . . . . 4575 1 62 . 1 1 11 11 MET C C 13 175.7 0.05 . 1 . . . . . . . . 4575 1 63 . 1 1 12 12 TYR N N 15 115.2 0.05 . 1 . . . . . . . . 4575 1 64 . 1 1 12 12 TYR H H 1 7.57 0.02 . 1 . . . . . . . . 4575 1 65 . 1 1 12 12 TYR CA C 13 60.2 0.05 . 1 . . . . . . . . 4575 1 66 . 1 1 12 12 TYR HA H 1 4.39 0.02 . 1 . . . . . . . . 4575 1 67 . 1 1 12 12 TYR CB C 13 41.2 0.05 . 1 . . . . . . . . 4575 1 68 . 1 1 12 12 TYR C C 13 176.3 0.05 . 1 . . . . . . . . 4575 1 69 . 1 1 13 13 ILE N N 15 110.3 0.05 . 1 . . . . . . . . 4575 1 70 . 1 1 13 13 ILE H H 1 7.93 0.02 . 1 . . . . . . . . 4575 1 71 . 1 1 13 13 ILE CA C 13 59.5 0.05 . 1 . . . . . . . . 4575 1 72 . 1 1 13 13 ILE HA H 1 4.32 0.02 . 1 . . . . . . . . 4575 1 73 . 1 1 13 13 ILE CB C 13 41.2 0.05 . 1 . . . . . . . . 4575 1 74 . 1 1 13 13 ILE HB H 1 1.96 0.02 . 1 . . . . . . . . 4575 1 75 . 1 1 13 13 ILE C C 13 175.9 0.05 . 1 . . . . . . . . 4575 1 76 . 1 1 14 14 GLY N N 15 112.7 0.05 . 1 . . . . . . . . 4575 1 77 . 1 1 14 14 GLY H H 1 7.47 0.02 . 1 . . . . . . . . 4575 1 78 . 1 1 14 14 GLY CA C 13 47.5 0.05 . 1 . . . . . . . . 4575 1 79 . 1 1 14 14 GLY HA2 H 1 3.58 0.02 . 2 . . . . . . . . 4575 1 80 . 1 1 14 14 GLY HA3 H 1 4.54 0.02 . 2 . . . . . . . . 4575 1 81 . 1 1 14 14 GLY C C 13 174.4 0.05 . 1 . . . . . . . . 4575 1 82 . 1 1 15 15 SER N N 15 112.6 0.05 . 1 . . . . . . . . 4575 1 83 . 1 1 15 15 SER H H 1 7.47 0.02 . 1 . . . . . . . . 4575 1 84 . 1 1 15 15 SER CA C 13 57.5 0.05 . 1 . . . . . . . . 4575 1 85 . 1 1 15 15 SER CB C 13 64.8 0.05 . 1 . . . . . . . . 4575 1 86 . 1 1 15 15 SER HB2 H 1 3.73 0.02 . 2 . . . . . . . . 4575 1 87 . 1 1 15 15 SER C C 13 172.8 0.05 . 1 . . . . . . . . 4575 1 88 . 1 1 16 16 THR N N 15 108.7 0.05 . 1 . . . . . . . . 4575 1 89 . 1 1 16 16 THR H H 1 8.41 0.02 . 1 . . . . . . . . 4575 1 90 . 1 1 16 16 THR CA C 13 60.9 0.05 . 1 . . . . . . . . 4575 1 91 . 1 1 16 16 THR CB C 13 67.4 0.05 . 1 . . . . . . . . 4575 1 92 . 1 1 16 16 THR HB H 1 4.59 0.02 . 1 . . . . . . . . 4575 1 93 . 1 1 16 16 THR C C 13 174.8 0.05 . 1 . . . . . . . . 4575 1 94 . 1 1 17 17 SER N N 15 117.4 0.05 . 1 . . . . . . . . 4575 1 95 . 1 1 17 17 SER H H 1 7.93 0.02 . 1 . . . . . . . . 4575 1 96 . 1 1 17 17 SER CA C 13 57.7 0.05 . 1 . . . . . . . . 4575 1 97 . 1 1 17 17 SER CB C 13 65.3 0.05 . 1 . . . . . . . . 4575 1 98 . 1 1 17 17 SER C C 13 174.4 0.05 . 1 . . . . . . . . 4575 1 99 . 1 1 18 18 GLU N N 15 120.2 0.05 . 1 . . . . . . . . 4575 1 100 . 1 1 18 18 GLU H H 1 9.12 0.02 . 1 . . . . . . . . 4575 1 101 . 1 1 18 18 GLU CA C 13 57.7 0.05 . 1 . . . . . . . . 4575 1 102 . 1 1 19 19 ARG CA C 13 59.9 0.05 . 1 . . . . . . . . 4575 1 103 . 1 1 19 19 ARG HA H 1 4.29 0.02 . 1 . . . . . . . . 4575 1 104 . 1 1 19 19 ARG CB C 13 30.4 0.05 . 1 . . . . . . . . 4575 1 105 . 1 1 19 19 ARG HB3 H 1 1.79 0.02 . 2 . . . . . . . . 4575 1 106 . 1 1 19 19 ARG C C 13 179.4 0.05 . 1 . . . . . . . . 4575 1 107 . 1 1 20 20 GLY N N 15 109.1 0.05 . 1 . . . . . . . . 4575 1 108 . 1 1 20 20 GLY H H 1 7.11 0.02 . 1 . . . . . . . . 4575 1 109 . 1 1 20 20 GLY CA C 13 47.5 0.05 . 1 . . . . . . . . 4575 1 110 . 1 1 20 20 GLY HA2 H 1 4.38 0.02 . 2 . . . . . . . . 4575 1 111 . 1 1 20 20 GLY C C 13 174.9 0.05 . 1 . . . . . . . . 4575 1 112 . 1 1 21 21 LEU N N 15 120.7 0.05 . 1 . . . . . . . . 4575 1 113 . 1 1 21 21 LEU H H 1 7.69 0.02 . 1 . . . . . . . . 4575 1 114 . 1 1 21 21 LEU CA C 13 57.8 0.05 . 1 . . . . . . . . 4575 1 115 . 1 1 21 21 LEU HA H 1 3.18 0.02 . 1 . . . . . . . . 4575 1 116 . 1 1 21 21 LEU CB C 13 42.6 0.05 . 1 . . . . . . . . 4575 1 117 . 1 1 21 21 LEU C C 13 178.7 0.05 . 1 . . . . . . . . 4575 1 118 . 1 1 22 22 HIS N N 15 111.6 0.05 . 1 . . . . . . . . 4575 1 119 . 1 1 22 22 HIS H H 1 7.40 0.02 . 1 . . . . . . . . 4575 1 120 . 1 1 22 22 HIS CA C 13 62.8 0.05 . 1 . . . . . . . . 4575 1 121 . 1 1 22 22 HIS HA H 1 3.84 0.02 . 1 . . . . . . . . 4575 1 122 . 1 1 22 22 HIS C C 13 176.4 0.05 . 1 . . . . . . . . 4575 1 123 . 1 1 23 23 HIS N N 15 118.0 0.05 . 1 . . . . . . . . 4575 1 124 . 1 1 23 23 HIS H H 1 7.93 0.02 . 1 . . . . . . . . 4575 1 125 . 1 1 23 23 HIS CA C 13 59.1 0.05 . 1 . . . . . . . . 4575 1 126 . 1 1 23 23 HIS HA H 1 4.33 0.02 . 1 . . . . . . . . 4575 1 127 . 1 1 23 23 HIS CB C 13 29.3 0.05 . 1 . . . . . . . . 4575 1 128 . 1 1 23 23 HIS C C 13 176.9 0.05 . 1 . . . . . . . . 4575 1 129 . 1 1 24 24 LEU N N 15 115.4 0.05 . 1 . . . . . . . . 4575 1 130 . 1 1 24 24 LEU H H 1 7.45 0.02 . 1 . . . . . . . . 4575 1 131 . 1 1 24 24 LEU CA C 13 58.4 0.05 . 1 . . . . . . . . 4575 1 132 . 1 1 24 24 LEU HA H 1 3.71 0.02 . 1 . . . . . . . . 4575 1 133 . 1 1 24 24 LEU CB C 13 42.1 0.05 . 1 . . . . . . . . 4575 1 134 . 1 1 24 24 LEU C C 13 178.3 0.05 . 1 . . . . . . . . 4575 1 135 . 1 1 25 25 VAL N N 15 113.2 0.05 . 1 . . . . . . . . 4575 1 136 . 1 1 25 25 VAL H H 1 6.70 0.02 . 1 . . . . . . . . 4575 1 137 . 1 1 25 25 VAL CA C 13 66.4 0.05 . 1 . . . . . . . . 4575 1 138 . 1 1 25 25 VAL HA H 1 3.31 0.02 . 1 . . . . . . . . 4575 1 139 . 1 1 25 25 VAL CB C 13 31.0 0.05 . 1 . . . . . . . . 4575 1 140 . 1 1 25 25 VAL C C 13 178.3 0.05 . 1 . . . . . . . . 4575 1 141 . 1 1 26 26 TRP N N 15 117.6 0.05 . 1 . . . . . . . . 4575 1 142 . 1 1 26 26 TRP H H 1 7.14 0.02 . 1 . . . . . . . . 4575 1 143 . 1 1 26 26 TRP CA C 13 58.2 0.05 . 1 . . . . . . . . 4575 1 144 . 1 1 26 26 TRP HA H 1 4.77 0.02 . 1 . . . . . . . . 4575 1 145 . 1 1 26 26 TRP CB C 13 29.8 0.05 . 1 . . . . . . . . 4575 1 146 . 1 1 26 26 TRP HB2 H 1 3.22 0.02 . 1 . . . . . . . . 4575 1 147 . 1 1 26 26 TRP HB3 H 1 3.22 0.02 . 1 . . . . . . . . 4575 1 148 . 1 1 26 26 TRP C C 13 178.8 0.05 . 1 . . . . . . . . 4575 1 149 . 1 1 27 27 GLU N N 15 116.5 0.05 . 1 . . . . . . . . 4575 1 150 . 1 1 27 27 GLU H H 1 7.87 0.02 . 1 . . . . . . . . 4575 1 151 . 1 1 27 27 GLU CA C 13 59.0 0.05 . 1 . . . . . . . . 4575 1 152 . 1 1 27 27 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 4575 1 153 . 1 1 27 27 GLU CB C 13 29.5 0.05 . 1 . . . . . . . . 4575 1 154 . 1 1 27 27 GLU C C 13 178.3 0.05 . 1 . . . . . . . . 4575 1 155 . 1 1 28 28 ILE N N 15 116.1 0.05 . 1 . . . . . . . . 4575 1 156 . 1 1 28 28 ILE H H 1 7.03 0.02 . 1 . . . . . . . . 4575 1 157 . 1 1 28 28 ILE CA C 13 61.3 0.05 . 1 . . . . . . . . 4575 1 158 . 1 1 28 28 ILE HA H 1 4.08 0.02 . 1 . . . . . . . . 4575 1 159 . 1 1 28 28 ILE CB C 13 36.0 0.05 . 1 . . . . . . . . 4575 1 160 . 1 1 28 28 ILE HB H 1 2.26 0.02 . 1 . . . . . . . . 4575 1 161 . 1 1 28 28 ILE C C 13 179.9 0.05 . 1 . . . . . . . . 4575 1 162 . 1 1 29 29 VAL N N 15 121.0 0.05 . 1 . . . . . . . . 4575 1 163 . 1 1 29 29 VAL H H 1 9.01 0.02 . 1 . . . . . . . . 4575 1 164 . 1 1 29 29 VAL CA C 13 67.6 0.05 . 1 . . . . . . . . 4575 1 165 . 1 1 29 29 VAL HA H 1 3.62 0.02 . 1 . . . . . . . . 4575 1 166 . 1 1 29 29 VAL CB C 13 31.9 0.05 . 1 . . . . . . . . 4575 1 167 . 1 1 29 29 VAL C C 13 178.2 0.05 . 1 . . . . . . . . 4575 1 168 . 1 1 30 30 ASP N N 15 120.1 0.05 . 1 . . . . . . . . 4575 1 169 . 1 1 30 30 ASP H H 1 8.76 0.02 . 1 . . . . . . . . 4575 1 170 . 1 1 30 30 ASP CA C 13 58.0 0.05 . 1 . . . . . . . . 4575 1 171 . 1 1 30 30 ASP HA H 1 4.46 0.02 . 1 . . . . . . . . 4575 1 172 . 1 1 30 30 ASP CB C 13 40.3 0.05 . 1 . . . . . . . . 4575 1 173 . 1 1 30 30 ASP C C 13 178.9 0.05 . 1 . . . . . . . . 4575 1 174 . 1 1 31 31 ASN N N 15 116.4 0.05 . 1 . . . . . . . . 4575 1 175 . 1 1 31 31 ASN H H 1 7.43 0.02 . 1 . . . . . . . . 4575 1 176 . 1 1 31 31 ASN CA C 13 57.0 0.05 . 1 . . . . . . . . 4575 1 177 . 1 1 31 31 ASN HA H 1 4.63 0.02 . 1 . . . . . . . . 4575 1 178 . 1 1 31 31 ASN CB C 13 38.6 0.05 . 1 . . . . . . . . 4575 1 179 . 1 1 31 31 ASN HB2 H 1 3.41 0.02 . 1 . . . . . . . . 4575 1 180 . 1 1 31 31 ASN HB3 H 1 3.41 0.02 . 1 . . . . . . . . 4575 1 181 . 1 1 31 31 ASN C C 13 179.5 0.05 . 1 . . . . . . . . 4575 1 182 . 1 1 32 32 SER N N 15 121.1 0.05 . 1 . . . . . . . . 4575 1 183 . 1 1 32 32 SER H H 1 7.74 0.02 . 1 . . . . . . . . 4575 1 184 . 1 1 32 32 SER CA C 13 64.0 0.05 . 1 . . . . . . . . 4575 1 185 . 1 1 32 32 SER HB2 H 1 2.40 0.02 . 2 . . . . . . . . 4575 1 186 . 1 1 32 32 SER C C 13 176.4 0.05 . 1 . . . . . . . . 4575 1 187 . 1 1 33 33 ILE N N 15 123.4 0.05 . 1 . . . . . . . . 4575 1 188 . 1 1 33 33 ILE H H 1 8.85 0.02 . 1 . . . . . . . . 4575 1 189 . 1 1 33 33 ILE CA C 13 64.1 0.05 . 1 . . . . . . . . 4575 1 190 . 1 1 33 33 ILE HA H 1 3.60 0.02 . 1 . . . . . . . . 4575 1 191 . 1 1 33 33 ILE CB C 13 35.7 0.05 . 1 . . . . . . . . 4575 1 192 . 1 1 33 33 ILE HB H 1 2.31 0.02 . 1 . . . . . . . . 4575 1 193 . 1 1 33 33 ILE C C 13 178.7 0.05 . 1 . . . . . . . . 4575 1 194 . 1 1 34 34 ASP N N 15 120.7 0.05 . 1 . . . . . . . . 4575 1 195 . 1 1 34 34 ASP H H 1 8.29 0.02 . 1 . . . . . . . . 4575 1 196 . 1 1 34 34 ASP CA C 13 58.4 0.05 . 1 . . . . . . . . 4575 1 197 . 1 1 34 34 ASP HA H 1 4.47 0.02 . 1 . . . . . . . . 4575 1 198 . 1 1 34 34 ASP CB C 13 40.7 0.05 . 1 . . . . . . . . 4575 1 199 . 1 1 34 34 ASP HB3 H 1 2.84 0.02 . 2 . . . . . . . . 4575 1 200 . 1 1 34 34 ASP C C 13 179.5 0.05 . 1 . . . . . . . . 4575 1 201 . 1 1 35 35 GLU N N 15 121.2 0.05 . 1 . . . . . . . . 4575 1 202 . 1 1 35 35 GLU H H 1 7.16 0.02 . 1 . . . . . . . . 4575 1 203 . 1 1 35 35 GLU CA C 13 57.4 0.05 . 1 . . . . . . . . 4575 1 204 . 1 1 35 35 GLU HA H 1 4.77 0.02 . 1 . . . . . . . . 4575 1 205 . 1 1 35 35 GLU CB C 13 30.9 0.05 . 1 . . . . . . . . 4575 1 206 . 1 1 35 35 GLU HB2 H 1 2.08 0.02 . 1 . . . . . . . . 4575 1 207 . 1 1 35 35 GLU HB3 H 1 2.08 0.02 . 1 . . . . . . . . 4575 1 208 . 1 1 35 35 GLU C C 13 178.9 0.05 . 1 . . . . . . . . 4575 1 209 . 1 1 36 36 ALA N N 15 125.3 0.05 . 1 . . . . . . . . 4575 1 210 . 1 1 36 36 ALA H H 1 8.06 0.02 . 1 . . . . . . . . 4575 1 211 . 1 1 36 36 ALA CA C 13 54.4 0.05 . 1 . . . . . . . . 4575 1 212 . 1 1 36 36 ALA HA H 1 4.89 0.02 . 1 . . . . . . . . 4575 1 213 . 1 1 36 36 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . 4575 1 214 . 1 1 36 36 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . 4575 1 215 . 1 1 36 36 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . 4575 1 216 . 1 1 36 36 ALA CB C 13 18.7 0.05 . 1 . . . . . . . . 4575 1 217 . 1 1 36 36 ALA C C 13 182.1 0.05 . 1 . . . . . . . . 4575 1 218 . 1 1 37 37 LEU N N 15 122.7 0.05 . 1 . . . . . . . . 4575 1 219 . 1 1 37 37 LEU H H 1 9.24 0.02 . 1 . . . . . . . . 4575 1 220 . 1 1 37 37 LEU CA C 13 57.6 0.05 . 1 . . . . . . . . 4575 1 221 . 1 1 37 37 LEU HA H 1 4.05 0.02 . 1 . . . . . . . . 4575 1 222 . 1 1 37 37 LEU CB C 13 41.3 0.05 . 1 . . . . . . . . 4575 1 223 . 1 1 37 37 LEU HB3 H 1 1.90 0.02 . 2 . . . . . . . . 4575 1 224 . 1 1 37 37 LEU C C 13 179.5 0.05 . 1 . . . . . . . . 4575 1 225 . 1 1 38 38 ALA N N 15 118.4 0.05 . 1 . . . . . . . . 4575 1 226 . 1 1 38 38 ALA H H 1 7.60 0.02 . 1 . . . . . . . . 4575 1 227 . 1 1 38 38 ALA CA C 13 53.0 0.05 . 1 . . . . . . . . 4575 1 228 . 1 1 38 38 ALA HA H 1 4.20 0.02 . 1 . . . . . . . . 4575 1 229 . 1 1 38 38 ALA HB1 H 1 1.55 0.02 . 1 . . . . . . . . 4575 1 230 . 1 1 38 38 ALA HB2 H 1 1.55 0.02 . 1 . . . . . . . . 4575 1 231 . 1 1 38 38 ALA HB3 H 1 1.55 0.02 . 1 . . . . . . . . 4575 1 232 . 1 1 38 38 ALA CB C 13 19.2 0.05 . 1 . . . . . . . . 4575 1 233 . 1 1 38 38 ALA C C 13 177.2 0.05 . 1 . . . . . . . . 4575 1 234 . 1 1 39 39 GLY N N 15 102.7 0.05 . 1 . . . . . . . . 4575 1 235 . 1 1 39 39 GLY H H 1 7.61 0.02 . 1 . . . . . . . . 4575 1 236 . 1 1 39 39 GLY CA C 13 44.6 0.05 . 1 . . . . . . . . 4575 1 237 . 1 1 39 39 GLY HA2 H 1 3.60 0.02 . 2 . . . . . . . . 4575 1 238 . 1 1 39 39 GLY HA3 H 1 3.90 0.02 . 2 . . . . . . . . 4575 1 239 . 1 1 39 39 GLY C C 13 174.6 0.05 . 1 . . . . . . . . 4575 1 240 . 1 1 40 40 TYR N N 15 116.4 0.05 . 1 . . . . . . . . 4575 1 241 . 1 1 40 40 TYR H H 1 7.42 0.02 . 1 . . . . . . . . 4575 1 242 . 1 1 40 40 TYR CA C 13 60.1 0.05 . 1 . . . . . . . . 4575 1 243 . 1 1 40 40 TYR HA H 1 4.49 0.02 . 1 . . . . . . . . 4575 1 244 . 1 1 40 40 TYR CB C 13 40.9 0.05 . 1 . . . . . . . . 4575 1 245 . 1 1 40 40 TYR HB2 H 1 2.70 0.02 . 2 . . . . . . . . 4575 1 246 . 1 1 40 40 TYR HB3 H 1 3.25 0.02 . 2 . . . . . . . . 4575 1 247 . 1 1 40 40 TYR C C 13 175.0 0.05 . 1 . . . . . . . . 4575 1 248 . 1 1 41 41 ALA N N 15 118.6 0.05 . 1 . . . . . . . . 4575 1 249 . 1 1 41 41 ALA H H 1 7.02 0.02 . 1 . . . . . . . . 4575 1 250 . 1 1 41 41 ALA CA C 13 50.8 0.05 . 1 . . . . . . . . 4575 1 251 . 1 1 41 41 ALA HA H 1 4.48 0.02 . 1 . . . . . . . . 4575 1 252 . 1 1 41 41 ALA HB1 H 1 1.23 0.02 . 1 . . . . . . . . 4575 1 253 . 1 1 41 41 ALA HB2 H 1 1.23 0.02 . 1 . . . . . . . . 4575 1 254 . 1 1 41 41 ALA HB3 H 1 1.23 0.02 . 1 . . . . . . . . 4575 1 255 . 1 1 41 41 ALA CB C 13 21.1 0.05 . 1 . . . . . . . . 4575 1 256 . 1 1 41 41 ALA C C 13 176.3 0.05 . 1 . . . . . . . . 4575 1 257 . 1 1 42 42 ASN N N 15 114.6 0.05 . 1 . . . . . . . . 4575 1 258 . 1 1 42 42 ASN H H 1 9.35 0.02 . 1 . . . . . . . . 4575 1 259 . 1 1 42 42 ASN CA C 13 53.8 0.05 . 1 . . . . . . . . 4575 1 260 . 1 1 42 42 ASN HA H 1 4.65 0.02 . 1 . . . . . . . . 4575 1 261 . 1 1 42 42 ASN CB C 13 39.6 0.05 . 1 . . . . . . . . 4575 1 262 . 1 1 42 42 ASN HB3 H 1 2.79 0.02 . 2 . . . . . . . . 4575 1 263 . 1 1 43 43 GLN N N 15 121.5 0.05 . 1 . . . . . . . . 4575 1 264 . 1 1 43 43 GLN H H 1 8.14 0.02 . 1 . . . . . . . . 4575 1 265 . 1 1 43 43 GLN CA C 13 55.7 0.05 . 1 . . . . . . . . 4575 1 266 . 1 1 43 43 GLN HA H 1 5.33 0.02 . 1 . . . . . . . . 4575 1 267 . 1 1 43 43 GLN CB C 13 32.3 0.05 . 1 . . . . . . . . 4575 1 268 . 1 1 43 43 GLN C C 13 174.4 0.05 . 1 . . . . . . . . 4575 1 269 . 1 1 44 44 ILE N N 15 122.6 0.05 . 1 . . . . . . . . 4575 1 270 . 1 1 44 44 ILE H H 1 8.70 0.02 . 1 . . . . . . . . 4575 1 271 . 1 1 44 44 ILE CA C 13 59.8 0.05 . 1 . . . . . . . . 4575 1 272 . 1 1 44 44 ILE HA H 1 5.07 0.02 . 1 . . . . . . . . 4575 1 273 . 1 1 44 44 ILE CB C 13 42.8 0.05 . 1 . . . . . . . . 4575 1 274 . 1 1 44 44 ILE C C 13 174.5 0.05 . 1 . . . . . . . . 4575 1 275 . 1 1 45 45 GLU N N 15 129.2 0.05 . 1 . . . . . . . . 4575 1 276 . 1 1 45 45 GLU H H 1 9.36 0.02 . 1 . . . . . . . . 4575 1 277 . 1 1 45 45 GLU CA C 13 54.9 0.05 . 1 . . . . . . . . 4575 1 278 . 1 1 45 45 GLU HA H 1 5.28 0.02 . 1 . . . . . . . . 4575 1 279 . 1 1 45 45 GLU CB C 13 34.0 0.05 . 1 . . . . . . . . 4575 1 280 . 1 1 45 45 GLU HB3 H 1 2.01 0.02 . 2 . . . . . . . . 4575 1 281 . 1 1 45 45 GLU C C 13 174.4 0.05 . 1 . . . . . . . . 4575 1 282 . 1 1 46 46 VAL N N 15 128.9 0.05 . 1 . . . . . . . . 4575 1 283 . 1 1 46 46 VAL H H 1 9.48 0.02 . 1 . . . . . . . . 4575 1 284 . 1 1 46 46 VAL CA C 13 61.6 0.05 . 1 . . . . . . . . 4575 1 285 . 1 1 46 46 VAL HA H 1 4.85 0.02 . 1 . . . . . . . . 4575 1 286 . 1 1 46 46 VAL CB C 13 33.4 0.05 . 1 . . . . . . . . 4575 1 287 . 1 1 46 46 VAL C C 13 173.7 0.05 . 1 . . . . . . . . 4575 1 288 . 1 1 47 47 VAL N N 15 126.6 0.05 . 1 . . . . . . . . 4575 1 289 . 1 1 47 47 VAL H H 1 9.54 0.02 . 1 . . . . . . . . 4575 1 290 . 1 1 47 47 VAL CA C 13 60.2 0.05 . 1 . . . . . . . . 4575 1 291 . 1 1 47 47 VAL HA H 1 5.13 0.02 . 1 . . . . . . . . 4575 1 292 . 1 1 47 47 VAL CB C 13 35.7 0.05 . 1 . . . . . . . . 4575 1 293 . 1 1 47 47 VAL HB H 1 1.96 0.02 . 1 . . . . . . . . 4575 1 294 . 1 1 47 47 VAL C C 13 175.5 0.05 . 1 . . . . . . . . 4575 1 295 . 1 1 48 48 ILE N N 15 125.0 0.05 . 1 . . . . . . . . 4575 1 296 . 1 1 48 48 ILE H H 1 9.13 0.02 . 1 . . . . . . . . 4575 1 297 . 1 1 48 48 ILE CA C 13 60.7 0.05 . 1 . . . . . . . . 4575 1 298 . 1 1 48 48 ILE HA H 1 4.52 0.02 . 1 . . . . . . . . 4575 1 299 . 1 1 48 48 ILE CB C 13 38.1 0.05 . 1 . . . . . . . . 4575 1 300 . 1 1 48 48 ILE HB H 1 2.14 0.02 . 1 . . . . . . . . 4575 1 301 . 1 1 48 48 ILE C C 13 175.5 0.05 . 1 . . . . . . . . 4575 1 302 . 1 1 49 49 GLU N N 15 124.9 0.05 . 1 . . . . . . . . 4575 1 303 . 1 1 49 49 GLU H H 1 8.82 0.02 . 1 . . . . . . . . 4575 1 304 . 1 1 49 49 GLU CA C 13 55.1 0.05 . 1 . . . . . . . . 4575 1 305 . 1 1 49 49 GLU HA H 1 4.32 0.02 . 1 . . . . . . . . 4575 1 306 . 1 1 49 49 GLU CB C 13 33.8 0.05 . 1 . . . . . . . . 4575 1 307 . 1 1 49 49 GLU HB3 H 1 2.16 0.02 . 2 . . . . . . . . 4575 1 308 . 1 1 49 49 GLU C C 13 176.2 0.05 . 1 . . . . . . . . 4575 1 309 . 1 1 50 50 LYS N N 15 117.6 0.05 . 1 . . . . . . . . 4575 1 310 . 1 1 50 50 LYS H H 1 8.28 0.02 . 1 . . . . . . . . 4575 1 311 . 1 1 50 50 LYS CA C 13 58.8 0.05 . 1 . . . . . . . . 4575 1 312 . 1 1 50 50 LYS HA H 1 4.03 0.02 . 1 . . . . . . . . 4575 1 313 . 1 1 50 50 LYS CB C 13 33.0 0.05 . 1 . . . . . . . . 4575 1 314 . 1 1 50 50 LYS HB2 H 1 1.79 0.02 . 1 . . . . . . . . 4575 1 315 . 1 1 50 50 LYS HB3 H 1 1.79 0.02 . 1 . . . . . . . . 4575 1 316 . 1 1 50 50 LYS C C 13 176.9 0.05 . 1 . . . . . . . . 4575 1 317 . 1 1 51 51 ASP N N 15 118.6 0.05 . 1 . . . . . . . . 4575 1 318 . 1 1 51 51 ASP H H 1 9.21 0.02 . 1 . . . . . . . . 4575 1 319 . 1 1 51 51 ASP CA C 13 56.2 0.05 . 1 . . . . . . . . 4575 1 320 . 1 1 51 51 ASP HA H 1 4.44 0.02 . 1 . . . . . . . . 4575 1 321 . 1 1 51 51 ASP CB C 13 40.2 0.05 . 1 . . . . . . . . 4575 1 322 . 1 1 51 51 ASP HB2 H 1 2.97 0.02 . 2 . . . . . . . . 4575 1 323 . 1 1 51 51 ASP HB3 H 1 3.28 0.02 . 2 . . . . . . . . 4575 1 324 . 1 1 51 51 ASP C C 13 175.2 0.05 . 1 . . . . . . . . 4575 1 325 . 1 1 52 52 ASN N N 15 107.0 0.05 . 1 . . . . . . . . 4575 1 326 . 1 1 52 52 ASN H H 1 8.64 0.02 . 1 . . . . . . . . 4575 1 327 . 1 1 52 52 ASN CA C 13 57.3 0.05 . 1 . . . . . . . . 4575 1 328 . 1 1 52 52 ASN HA H 1 4.17 0.02 . 1 . . . . . . . . 4575 1 329 . 1 1 52 52 ASN CB C 13 38.1 0.05 . 1 . . . . . . . . 4575 1 330 . 1 1 52 52 ASN HB3 H 1 3.15 0.02 . 2 . . . . . . . . 4575 1 331 . 1 1 52 52 ASN C C 13 177.6 0.05 . 1 . . . . . . . . 4575 1 332 . 1 1 53 53 TRP N N 15 119.7 0.05 . 1 . . . . . . . . 4575 1 333 . 1 1 53 53 TRP H H 1 6.79 0.02 . 1 . . . . . . . . 4575 1 334 . 1 1 53 53 TRP CA C 13 59.3 0.05 . 1 . . . . . . . . 4575 1 335 . 1 1 53 53 TRP HA H 1 4.48 0.02 . 1 . . . . . . . . 4575 1 336 . 1 1 53 53 TRP CB C 13 30.3 0.05 . 1 . . . . . . . . 4575 1 337 . 1 1 53 53 TRP HB2 H 1 3.29 0.02 . 2 . . . . . . . . 4575 1 338 . 1 1 53 53 TRP C C 13 174.6 0.05 . 1 . . . . . . . . 4575 1 339 . 1 1 54 54 ILE N N 15 121.4 0.05 . 1 . . . . . . . . 4575 1 340 . 1 1 54 54 ILE H H 1 8.14 0.02 . 1 . . . . . . . . 4575 1 341 . 1 1 54 54 ILE CA C 13 56.3 0.05 . 1 . . . . . . . . 4575 1 342 . 1 1 54 54 ILE HA H 1 4.87 0.02 . 1 . . . . . . . . 4575 1 343 . 1 1 54 54 ILE CB C 13 37.6 0.05 . 1 . . . . . . . . 4575 1 344 . 1 1 54 54 ILE C C 13 174.2 0.05 . 1 . . . . . . . . 4575 1 345 . 1 1 55 55 LYS N N 15 127.0 0.05 . 1 . . . . . . . . 4575 1 346 . 1 1 55 55 LYS H H 1 9.08 0.02 . 1 . . . . . . . . 4575 1 347 . 1 1 55 55 LYS CA C 13 54.7 0.05 . 1 . . . . . . . . 4575 1 348 . 1 1 55 55 LYS HA H 1 5.42 0.02 . 1 . . . . . . . . 4575 1 349 . 1 1 55 55 LYS CB C 13 35.9 0.05 . 1 . . . . . . . . 4575 1 350 . 1 1 55 55 LYS HB2 H 1 1.54 0.02 . 2 . . . . . . . . 4575 1 351 . 1 1 55 55 LYS C C 13 175.4 0.05 . 1 . . . . . . . . 4575 1 352 . 1 1 56 56 VAL N N 15 127.8 0.05 . 1 . . . . . . . . 4575 1 353 . 1 1 56 56 VAL H H 1 9.56 0.02 . 1 . . . . . . . . 4575 1 354 . 1 1 56 56 VAL CA C 13 61.3 0.05 . 1 . . . . . . . . 4575 1 355 . 1 1 56 56 VAL HA H 1 5.33 0.02 . 1 . . . . . . . . 4575 1 356 . 1 1 56 56 VAL CB C 13 34.3 0.05 . 1 . . . . . . . . 4575 1 357 . 1 1 56 56 VAL HB H 1 2.02 0.02 . 1 . . . . . . . . 4575 1 358 . 1 1 56 56 VAL C C 13 175.7 0.05 . 1 . . . . . . . . 4575 1 359 . 1 1 57 57 THR N N 15 124.3 0.05 . 1 . . . . . . . . 4575 1 360 . 1 1 57 57 THR H H 1 9.21 0.02 . 1 . . . . . . . . 4575 1 361 . 1 1 57 57 THR CA C 13 61.6 0.05 . 1 . . . . . . . . 4575 1 362 . 1 1 57 57 THR HA H 1 5.53 0.02 . 1 . . . . . . . . 4575 1 363 . 1 1 57 57 THR CB C 13 71.8 0.05 . 1 . . . . . . . . 4575 1 364 . 1 1 57 57 THR C C 13 173.6 0.05 . 1 . . . . . . . . 4575 1 365 . 1 1 58 58 ASP N N 15 121.2 0.05 . 1 . . . . . . . . 4575 1 366 . 1 1 58 58 ASP H H 1 8.77 0.02 . 1 . . . . . . . . 4575 1 367 . 1 1 58 58 ASP CA C 13 53.1 0.05 . 1 . . . . . . . . 4575 1 368 . 1 1 58 58 ASP HA H 1 5.67 0.02 . 1 . . . . . . . . 4575 1 369 . 1 1 58 58 ASP CB C 13 46.2 0.05 . 1 . . . . . . . . 4575 1 370 . 1 1 58 58 ASP C C 13 174.8 0.05 . 1 . . . . . . . . 4575 1 371 . 1 1 59 59 ASN N N 15 117.1 0.05 . 1 . . . . . . . . 4575 1 372 . 1 1 59 59 ASN H H 1 7.78 0.02 . 1 . . . . . . . . 4575 1 373 . 1 1 59 59 ASN CA C 13 51.6 0.05 . 1 . . . . . . . . 4575 1 374 . 1 1 59 59 ASN HA H 1 5.72 0.02 . 1 . . . . . . . . 4575 1 375 . 1 1 59 59 ASN CB C 13 37.3 0.05 . 1 . . . . . . . . 4575 1 376 . 1 1 59 59 ASN HB3 H 1 2.80 0.02 . 2 . . . . . . . . 4575 1 377 . 1 1 59 59 ASN C C 13 176.2 0.05 . 1 . . . . . . . . 4575 1 378 . 1 1 60 60 GLY N N 15 105.3 0.05 . 1 . . . . . . . . 4575 1 379 . 1 1 60 60 GLY H H 1 9.31 0.02 . 1 . . . . . . . . 4575 1 380 . 1 1 60 60 GLY CA C 13 44.6 0.05 . 1 . . . . . . . . 4575 1 381 . 1 1 60 60 GLY HA2 H 1 4.34 0.02 . 2 . . . . . . . . 4575 1 382 . 1 1 60 60 GLY C C 13 173.3 0.05 . 1 . . . . . . . . 4575 1 383 . 1 1 61 61 ARG N N 15 117.4 0.05 . 1 . . . . . . . . 4575 1 384 . 1 1 61 61 ARG H H 1 9.57 0.02 . 1 . . . . . . . . 4575 1 385 . 1 1 61 61 ARG CA C 13 59.2 0.05 . 1 . . . . . . . . 4575 1 386 . 1 1 61 61 ARG HA H 1 3.81 0.02 . 1 . . . . . . . . 4575 1 387 . 1 1 61 61 ARG CB C 13 32.2 0.05 . 1 . . . . . . . . 4575 1 388 . 1 1 61 61 ARG C C 13 178.3 0.05 . 1 . . . . . . . . 4575 1 389 . 1 1 62 62 GLY N N 15 103.5 0.05 . 1 . . . . . . . . 4575 1 390 . 1 1 62 62 GLY H H 1 7.84 0.02 . 1 . . . . . . . . 4575 1 391 . 1 1 62 62 GLY CA C 13 43.4 0.05 . 1 . . . . . . . . 4575 1 392 . 1 1 62 62 GLY C C 13 172.9 0.05 . 1 . . . . . . . . 4575 1 393 . 1 1 63 63 ILE N N 15 125.9 0.05 . 1 . . . . . . . . 4575 1 394 . 1 1 63 63 ILE H H 1 6.91 0.02 . 1 . . . . . . . . 4575 1 395 . 1 1 63 63 ILE CA C 13 62.0 0.05 . 1 . . . . . . . . 4575 1 396 . 1 1 64 64 PRO CA C 13 64.0 0.05 . 1 . . . . . . . . 4575 1 397 . 1 1 64 64 PRO CB C 13 32.7 0.05 . 1 . . . . . . . . 4575 1 398 . 1 1 64 64 PRO HB3 H 1 3.55 0.02 . 2 . . . . . . . . 4575 1 399 . 1 1 64 64 PRO C C 13 175.3 0.05 . 1 . . . . . . . . 4575 1 400 . 1 1 65 65 VAL N N 15 107.7 0.05 . 1 . . . . . . . . 4575 1 401 . 1 1 65 65 VAL H H 1 7.41 0.02 . 1 . . . . . . . . 4575 1 402 . 1 1 65 65 VAL CA C 13 59.9 0.05 . 1 . . . . . . . . 4575 1 403 . 1 1 65 65 VAL HA H 1 4.16 0.02 . 1 . . . . . . . . 4575 1 404 . 1 1 65 65 VAL CB C 13 32.5 0.05 . 1 . . . . . . . . 4575 1 405 . 1 1 65 65 VAL HB H 1 1.89 0.02 . 1 . . . . . . . . 4575 1 406 . 1 1 65 65 VAL C C 13 174.9 0.05 . 1 . . . . . . . . 4575 1 407 . 1 1 66 66 ASP N N 15 119.0 0.05 . 1 . . . . . . . . 4575 1 408 . 1 1 66 66 ASP H H 1 8.48 0.02 . 1 . . . . . . . . 4575 1 409 . 1 1 66 66 ASP CA C 13 53.3 0.05 . 1 . . . . . . . . 4575 1 410 . 1 1 66 66 ASP HA H 1 4.37 0.02 . 1 . . . . . . . . 4575 1 411 . 1 1 66 66 ASP CB C 13 41.1 0.05 . 1 . . . . . . . . 4575 1 412 . 1 1 66 66 ASP HB2 H 1 2.72 0.02 . 2 . . . . . . . . 4575 1 413 . 1 1 66 66 ASP HB3 H 1 2.53 0.02 . 2 . . . . . . . . 4575 1 414 . 1 1 66 66 ASP C C 13 176.3 0.05 . 1 . . . . . . . . 4575 1 415 . 1 1 67 67 ILE N N 15 122.2 0.05 . 1 . . . . . . . . 4575 1 416 . 1 1 67 67 ILE H H 1 8.62 0.02 . 1 . . . . . . . . 4575 1 417 . 1 1 67 67 ILE CA C 13 61.5 0.05 . 1 . . . . . . . . 4575 1 418 . 1 1 67 67 ILE HA H 1 3.60 0.02 . 1 . . . . . . . . 4575 1 419 . 1 1 67 67 ILE CB C 13 37.1 0.05 . 1 . . . . . . . . 4575 1 420 . 1 1 67 67 ILE HB H 1 1.77 0.02 . 1 . . . . . . . . 4575 1 421 . 1 1 67 67 ILE C C 13 176.4 0.05 . 1 . . . . . . . . 4575 1 422 . 1 1 68 68 GLN N N 15 127.9 0.05 . 1 . . . . . . . . 4575 1 423 . 1 1 68 68 GLN H H 1 8.21 0.02 . 1 . . . . . . . . 4575 1 424 . 1 1 68 68 GLN CA C 13 54.8 0.05 . 1 . . . . . . . . 4575 1 425 . 1 1 68 68 GLN CB C 13 29.8 0.05 . 1 . . . . . . . . 4575 1 426 . 1 1 69 69 GLU CA C 13 59.3 0.05 . 1 . . . . . . . . 4575 1 427 . 1 1 69 69 GLU HA H 1 3.93 0.02 . 1 . . . . . . . . 4575 1 428 . 1 1 69 69 GLU CB C 13 30.2 0.05 . 1 . . . . . . . . 4575 1 429 . 1 1 69 69 GLU HB2 H 1 2.01 0.02 . 1 . . . . . . . . 4575 1 430 . 1 1 69 69 GLU HB3 H 1 2.01 0.02 . 1 . . . . . . . . 4575 1 431 . 1 1 69 69 GLU C C 13 177.6 0.05 . 1 . . . . . . . . 4575 1 432 . 1 1 70 70 LYS N N 15 117.5 0.05 . 1 . . . . . . . . 4575 1 433 . 1 1 70 70 LYS H H 1 8.57 0.02 . 1 . . . . . . . . 4575 1 434 . 1 1 70 70 LYS CA C 13 59.0 0.05 . 1 . . . . . . . . 4575 1 435 . 1 1 70 70 LYS HA H 1 4.04 0.02 . 1 . . . . . . . . 4575 1 436 . 1 1 70 70 LYS CB C 13 31.9 0.05 . 1 . . . . . . . . 4575 1 437 . 1 1 70 70 LYS HB3 H 1 1.87 0.02 . 2 . . . . . . . . 4575 1 438 . 1 1 70 70 LYS C C 13 177.6 0.05 . 1 . . . . . . . . 4575 1 439 . 1 1 71 71 MET N N 15 114.5 0.05 . 1 . . . . . . . . 4575 1 440 . 1 1 71 71 MET H H 1 7.79 0.02 . 1 . . . . . . . . 4575 1 441 . 1 1 71 71 MET CA C 13 56.0 0.05 . 1 . . . . . . . . 4575 1 442 . 1 1 71 71 MET HA H 1 4.51 0.02 . 1 . . . . . . . . 4575 1 443 . 1 1 71 71 MET CB C 13 33.8 0.05 . 1 . . . . . . . . 4575 1 444 . 1 1 71 71 MET C C 13 177.4 0.05 . 1 . . . . . . . . 4575 1 445 . 1 1 72 72 GLY N N 15 106.6 0.05 . 1 . . . . . . . . 4575 1 446 . 1 1 72 72 GLY H H 1 8.32 0.02 . 1 . . . . . . . . 4575 1 447 . 1 1 72 72 GLY CA C 13 46.2 0.05 . 1 . . . . . . . . 4575 1 448 . 1 1 72 72 GLY HA2 H 1 3.75 0.02 . 2 . . . . . . . . 4575 1 449 . 1 1 72 72 GLY HA3 H 1 3.96 0.02 . 2 . . . . . . . . 4575 1 450 . 1 1 72 72 GLY C C 13 173.1 0.05 . 1 . . . . . . . . 4575 1 451 . 1 1 73 73 ARG N N 15 114.4 0.05 . 1 . . . . . . . . 4575 1 452 . 1 1 73 73 ARG H H 1 6.77 0.02 . 1 . . . . . . . . 4575 1 453 . 1 1 73 73 ARG CA C 13 51.0 0.05 . 1 . . . . . . . . 4575 1 454 . 1 1 73 73 ARG CB C 13 30.9 0.05 . 1 . . . . . . . . 4575 1 455 . 1 1 74 74 PRO CA C 13 63.1 0.05 . 1 . . . . . . . . 4575 1 456 . 1 1 74 74 PRO HA H 1 4.11 0.02 . 1 . . . . . . . . 4575 1 457 . 1 1 74 74 PRO CB C 13 33.5 0.05 . 1 . . . . . . . . 4575 1 458 . 1 1 74 74 PRO C C 13 178.3 0.05 . 1 . . . . . . . . 4575 1 459 . 1 1 75 75 ALA N N 15 125.9 0.05 . 1 . . . . . . . . 4575 1 460 . 1 1 75 75 ALA H H 1 8.29 0.02 . 1 . . . . . . . . 4575 1 461 . 1 1 75 75 ALA CA C 13 56.9 0.05 . 1 . . . . . . . . 4575 1 462 . 1 1 75 75 ALA HA H 1 3.81 0.02 . 1 . . . . . . . . 4575 1 463 . 1 1 75 75 ALA HB1 H 1 1.23 0.02 . 1 . . . . . . . . 4575 1 464 . 1 1 75 75 ALA HB2 H 1 1.23 0.02 . 1 . . . . . . . . 4575 1 465 . 1 1 75 75 ALA HB3 H 1 1.23 0.02 . 1 . . . . . . . . 4575 1 466 . 1 1 75 75 ALA CB C 13 16.9 0.05 . 1 . . . . . . . . 4575 1 467 . 1 1 75 75 ALA C C 13 179.3 0.05 . 1 . . . . . . . . 4575 1 468 . 1 1 76 76 VAL N N 15 111.9 0.05 . 1 . . . . . . . . 4575 1 469 . 1 1 76 76 VAL H H 1 7.15 0.02 . 1 . . . . . . . . 4575 1 470 . 1 1 76 76 VAL CA C 13 64.5 0.05 . 1 . . . . . . . . 4575 1 471 . 1 1 76 76 VAL HA H 1 3.61 0.02 . 1 . . . . . . . . 4575 1 472 . 1 1 76 76 VAL CB C 13 29.9 0.05 . 1 . . . . . . . . 4575 1 473 . 1 1 76 76 VAL HB H 1 1.95 0.02 . 1 . . . . . . . . 4575 1 474 . 1 1 76 76 VAL C C 13 173.5 0.05 . 1 . . . . . . . . 4575 1 475 . 1 1 77 77 GLU N N 15 120.2 0.05 . 1 . . . . . . . . 4575 1 476 . 1 1 77 77 GLU H H 1 6.51 0.02 . 1 . . . . . . . . 4575 1 477 . 1 1 77 77 GLU CA C 13 59.2 0.05 . 1 . . . . . . . . 4575 1 478 . 1 1 77 77 GLU HA H 1 4.11 0.02 . 1 . . . . . . . . 4575 1 479 . 1 1 77 77 GLU CB C 13 31.5 0.05 . 1 . . . . . . . . 4575 1 480 . 1 1 77 77 GLU C C 13 180.1 0.05 . 1 . . . . . . . . 4575 1 481 . 1 1 78 78 VAL N N 15 121.5 0.05 . 1 . . . . . . . . 4575 1 482 . 1 1 78 78 VAL H H 1 7.63 0.02 . 1 . . . . . . . . 4575 1 483 . 1 1 78 78 VAL CA C 13 67.0 0.05 . 1 . . . . . . . . 4575 1 484 . 1 1 78 78 VAL HA H 1 3.33 0.02 . 1 . . . . . . . . 4575 1 485 . 1 1 78 78 VAL CB C 13 31.9 0.05 . 1 . . . . . . . . 4575 1 486 . 1 1 78 78 VAL HB H 1 2.21 0.02 . 1 . . . . . . . . 4575 1 487 . 1 1 78 78 VAL C C 13 177.7 0.05 . 1 . . . . . . . . 4575 1 488 . 1 1 79 79 ILE N N 15 117.7 0.05 . 1 . . . . . . . . 4575 1 489 . 1 1 79 79 ILE H H 1 8.33 0.02 . 1 . . . . . . . . 4575 1 490 . 1 1 79 79 ILE CA C 13 63.1 0.05 . 1 . . . . . . . . 4575 1 491 . 1 1 79 79 ILE HA H 1 3.61 0.02 . 1 . . . . . . . . 4575 1 492 . 1 1 79 79 ILE CB C 13 37.4 0.05 . 1 . . . . . . . . 4575 1 493 . 1 1 79 79 ILE HB H 1 1.83 0.02 . 1 . . . . . . . . 4575 1 494 . 1 1 79 79 ILE C C 13 177.0 0.05 . 1 . . . . . . . . 4575 1 495 . 1 1 80 80 LEU N N 15 114.4 0.05 . 1 . . . . . . . . 4575 1 496 . 1 1 80 80 LEU H H 1 7.28 0.02 . 1 . . . . . . . . 4575 1 497 . 1 1 80 80 LEU CA C 13 55.6 0.05 . 1 . . . . . . . . 4575 1 498 . 1 1 80 80 LEU HA H 1 3.84 0.02 . 1 . . . . . . . . 4575 1 499 . 1 1 80 80 LEU CB C 13 41.2 0.05 . 1 . . . . . . . . 4575 1 500 . 1 1 80 80 LEU HB3 H 1 1.66 0.02 . 2 . . . . . . . . 4575 1 501 . 1 1 80 80 LEU C C 13 178.5 0.05 . 1 . . . . . . . . 4575 1 502 . 1 1 81 81 THR N N 15 106.2 0.05 . 1 . . . . . . . . 4575 1 503 . 1 1 81 81 THR H H 1 7.55 0.02 . 1 . . . . . . . . 4575 1 504 . 1 1 81 81 THR CA C 13 62.1 0.05 . 1 . . . . . . . . 4575 1 505 . 1 1 81 81 THR HA H 1 4.65 0.02 . 1 . . . . . . . . 4575 1 506 . 1 1 81 81 THR CB C 13 71.9 0.05 . 1 . . . . . . . . 4575 1 507 . 1 1 81 81 THR HB H 1 4.41 0.02 . 1 . . . . . . . . 4575 1 508 . 1 1 81 81 THR C C 13 173.5 0.05 . 1 . . . . . . . . 4575 1 509 . 1 1 82 82 VAL N N 15 122.3 0.05 . 1 . . . . . . . . 4575 1 510 . 1 1 82 82 VAL H H 1 7.75 0.02 . 1 . . . . . . . . 4575 1 511 . 1 1 82 82 VAL CA C 13 62.1 0.05 . 1 . . . . . . . . 4575 1 512 . 1 1 82 82 VAL HA H 1 4.26 0.02 . 1 . . . . . . . . 4575 1 513 . 1 1 82 82 VAL CB C 13 32.9 0.05 . 1 . . . . . . . . 4575 1 514 . 1 1 82 82 VAL HB H 1 2.10 0.02 . 1 . . . . . . . . 4575 1 515 . 1 1 82 82 VAL C C 13 175.8 0.05 . 1 . . . . . . . . 4575 1 516 . 1 1 83 83 LEU N N 15 128.7 0.05 . 1 . . . . . . . . 4575 1 517 . 1 1 83 83 LEU H H 1 8.46 0.02 . 1 . . . . . . . . 4575 1 518 . 1 1 83 83 LEU CA C 13 55.9 0.05 . 1 . . . . . . . . 4575 1 519 . 1 1 83 83 LEU HA H 1 4.03 0.02 . 1 . . . . . . . . 4575 1 520 . 1 1 83 83 LEU CB C 13 42.7 0.05 . 1 . . . . . . . . 4575 1 521 . 1 1 84 84 HIS N N 15 119.8 0.05 . 1 . . . . . . . . 4575 1 522 . 1 1 84 84 HIS H H 1 8.39 0.02 . 1 . . . . . . . . 4575 1 523 . 1 1 84 84 HIS CA C 13 56.0 0.05 . 1 . . . . . . . . 4575 1 524 . 1 1 84 84 HIS HA H 1 4.61 0.02 . 1 . . . . . . . . 4575 1 525 . 1 1 84 84 HIS CB C 13 29.4 0.05 . 1 . . . . . . . . 4575 1 526 . 1 1 84 84 HIS HB2 H 1 3.15 0.02 . 2 . . . . . . . . 4575 1 527 . 1 1 84 84 HIS C C 13 175.1 0.05 . 1 . . . . . . . . 4575 1 528 . 1 1 85 85 ALA N N 15 124.0 0.05 . 1 . . . . . . . . 4575 1 529 . 1 1 85 85 ALA H H 1 8.09 0.02 . 1 . . . . . . . . 4575 1 530 . 1 1 85 85 ALA CA C 13 53.5 0.05 . 1 . . . . . . . . 4575 1 531 . 1 1 85 85 ALA HA H 1 4.14 0.02 . 1 . . . . . . . . 4575 1 532 . 1 1 85 85 ALA HB1 H 1 1.38 0.02 . 1 . . . . . . . . 4575 1 533 . 1 1 85 85 ALA HB2 H 1 1.38 0.02 . 1 . . . . . . . . 4575 1 534 . 1 1 85 85 ALA HB3 H 1 1.38 0.02 . 1 . . . . . . . . 4575 1 535 . 1 1 85 85 ALA CB C 13 19.7 0.05 . 1 . . . . . . . . 4575 1 536 . 1 1 85 85 ALA C C 13 178.3 0.05 . 1 . . . . . . . . 4575 1 537 . 1 1 86 86 GLY N N 15 106.6 0.05 . 1 . . . . . . . . 4575 1 538 . 1 1 86 86 GLY H H 1 8.48 0.02 . 1 . . . . . . . . 4575 1 539 . 1 1 86 86 GLY CA C 13 46.1 0.05 . 1 . . . . . . . . 4575 1 540 . 1 1 86 86 GLY HA2 H 1 3.95 0.02 . 2 . . . . . . . . 4575 1 541 . 1 1 87 87 GLY N N 15 115.6 0.05 . 1 . . . . . . . . 4575 1 542 . 1 1 87 87 GLY H H 1 8.39 0.02 . 1 . . . . . . . . 4575 1 543 . 1 1 88 88 LYS CA C 13 56.7 0.05 . 1 . . . . . . . . 4575 1 544 . 1 1 88 88 LYS HA H 1 4.20 0.02 . 1 . . . . . . . . 4575 1 545 . 1 1 88 88 LYS CB C 13 32.9 0.05 . 1 . . . . . . . . 4575 1 546 . 1 1 88 88 LYS HB3 H 1 1.55 0.02 . 2 . . . . . . . . 4575 1 547 . 1 1 88 88 LYS C C 13 176.5 0.05 . 1 . . . . . . . . 4575 1 548 . 1 1 89 89 PHE N N 15 118.8 0.05 . 1 . . . . . . . . 4575 1 549 . 1 1 89 89 PHE H H 1 8.04 0.02 . 1 . . . . . . . . 4575 1 550 . 1 1 89 89 PHE CA C 13 57.9 0.05 . 1 . . . . . . . . 4575 1 551 . 1 1 89 89 PHE HA H 1 4.57 0.02 . 1 . . . . . . . . 4575 1 552 . 1 1 89 89 PHE CB C 13 39.8 0.05 . 1 . . . . . . . . 4575 1 553 . 1 1 89 89 PHE HB2 H 1 2.86 0.02 . 2 . . . . . . . . 4575 1 554 . 1 1 89 89 PHE HB3 H 1 3.11 0.02 . 2 . . . . . . . . 4575 1 555 . 1 1 89 89 PHE C C 13 176.3 0.05 . 1 . . . . . . . . 4575 1 556 . 1 1 90 90 GLY N N 15 109.2 0.05 . 1 . . . . . . . . 4575 1 557 . 1 1 90 90 GLY H H 1 8.15 0.02 . 1 . . . . . . . . 4575 1 558 . 1 1 90 90 GLY CA C 13 45.9 0.05 . 1 . . . . . . . . 4575 1 559 . 1 1 90 90 GLY HA2 H 1 3.88 0.02 . 2 . . . . . . . . 4575 1 560 . 1 1 90 90 GLY C C 13 175.0 0.05 . 1 . . . . . . . . 4575 1 561 . 1 1 91 91 GLY N N 15 107.6 0.05 . 1 . . . . . . . . 4575 1 562 . 1 1 91 91 GLY H H 1 8.15 0.02 . 1 . . . . . . . . 4575 1 563 . 1 1 91 91 GLY C C 13 174.1 0.05 . 1 . . . . . . . . 4575 1 564 . 1 1 92 92 GLY N N 15 108.3 0.05 . 1 . . . . . . . . 4575 1 565 . 1 1 92 92 GLY H H 1 8.24 0.02 . 1 . . . . . . . . 4575 1 566 . 1 1 92 92 GLY HA2 H 1 3.93 0.02 . 2 . . . . . . . . 4575 1 567 . 1 1 93 93 GLY N N 15 121.0 0.05 . 1 . . . . . . . . 4575 1 568 . 1 1 93 93 GLY H H 1 8.13 0.02 . 1 . . . . . . . . 4575 1 569 . 1 1 93 93 GLY CA C 13 45.5 0.05 . 1 . . . . . . . . 4575 1 570 . 1 1 94 94 TYR N N 15 119.8 0.05 . 1 . . . . . . . . 4575 1 571 . 1 1 94 94 TYR H H 1 7.99 0.02 . 1 . . . . . . . . 4575 1 572 . 1 1 94 94 TYR CA C 13 58.3 0.05 . 1 . . . . . . . . 4575 1 573 . 1 1 94 94 TYR HA H 1 4.49 0.02 . 1 . . . . . . . . 4575 1 574 . 1 1 94 94 TYR CB C 13 39.1 0.05 . 1 . . . . . . . . 4575 1 575 . 1 1 94 94 TYR HB3 H 1 2.94 0.02 . 2 . . . . . . . . 4575 1 576 . 1 1 94 94 TYR C C 13 175.7 0.05 . 1 . . . . . . . . 4575 1 577 . 1 1 95 95 LYS N N 15 122.7 0.05 . 1 . . . . . . . . 4575 1 578 . 1 1 95 95 LYS H H 1 8.13 0.02 . 1 . . . . . . . . 4575 1 579 . 1 1 95 95 LYS CA C 13 56.4 0.05 . 1 . . . . . . . . 4575 1 580 . 1 1 95 95 LYS HA H 1 4.28 0.02 . 1 . . . . . . . . 4575 1 581 . 1 1 95 95 LYS CB C 13 33.4 0.05 . 1 . . . . . . . . 4575 1 582 . 1 1 95 95 LYS HB3 H 1 1.70 0.02 . 2 . . . . . . . . 4575 1 583 . 1 1 95 95 LYS C C 13 176.3 0.05 . 1 . . . . . . . . 4575 1 584 . 1 1 96 96 VAL N N 15 120.0 0.05 . 1 . . . . . . . . 4575 1 585 . 1 1 96 96 VAL H H 1 8.02 0.02 . 1 . . . . . . . . 4575 1 586 . 1 1 96 96 VAL CA C 13 62.5 0.05 . 1 . . . . . . . . 4575 1 587 . 1 1 96 96 VAL HA H 1 4.09 0.02 . 1 . . . . . . . . 4575 1 588 . 1 1 96 96 VAL CB C 13 33.0 0.05 . 1 . . . . . . . . 4575 1 589 . 1 1 96 96 VAL HB H 1 2.05 0.02 . 1 . . . . . . . . 4575 1 590 . 1 1 96 96 VAL C C 13 176.3 0.05 . 1 . . . . . . . . 4575 1 591 . 1 1 97 97 SER N N 15 118.3 0.05 . 1 . . . . . . . . 4575 1 592 . 1 1 97 97 SER H H 1 8.29 0.02 . 1 . . . . . . . . 4575 1 593 . 1 1 97 97 SER CA C 13 58.7 0.05 . 1 . . . . . . . . 4575 1 594 . 1 1 97 97 SER HA H 1 4.43 0.02 . 1 . . . . . . . . 4575 1 595 . 1 1 97 97 SER CB C 13 64.0 0.05 . 1 . . . . . . . . 4575 1 596 . 1 1 97 97 SER HB3 H 1 3.86 0.02 . 2 . . . . . . . . 4575 1 597 . 1 1 97 97 SER C C 13 175.2 0.05 . 1 . . . . . . . . 4575 1 598 . 1 1 98 98 GLY N N 15 110.6 0.05 . 1 . . . . . . . . 4575 1 599 . 1 1 98 98 GLY H H 1 8.38 0.02 . 1 . . . . . . . . 4575 1 600 . 1 1 98 98 GLY CA C 13 45.8 0.05 . 1 . . . . . . . . 4575 1 601 . 1 1 98 98 GLY HA2 H 1 3.97 0.02 . 2 . . . . . . . . 4575 1 602 . 1 1 98 98 GLY C C 13 175.0 0.05 . 1 . . . . . . . . 4575 1 603 . 1 1 99 99 GLY N N 15 108.3 0.05 . 1 . . . . . . . . 4575 1 604 . 1 1 99 99 GLY H H 1 8.34 0.02 . 1 . . . . . . . . 4575 1 605 . 1 1 99 99 GLY CA C 13 45.6 0.05 . 1 . . . . . . . . 4575 1 606 . 1 1 99 99 GLY C C 13 174.2 0.05 . 1 . . . . . . . . 4575 1 607 . 1 1 100 100 LEU N N 15 121.0 0.05 . 1 . . . . . . . . 4575 1 608 . 1 1 100 100 LEU H H 1 8.14 0.02 . 1 . . . . . . . . 4575 1 609 . 1 1 100 100 LEU CA C 13 55.5 0.05 . 1 . . . . . . . . 4575 1 610 . 1 1 100 100 LEU HA H 1 4.29 0.02 . 1 . . . . . . . . 4575 1 611 . 1 1 100 100 LEU CB C 13 42.6 0.05 . 1 . . . . . . . . 4575 1 612 . 1 1 100 100 LEU HB2 H 1 1.49 0.02 . 1 . . . . . . . . 4575 1 613 . 1 1 100 100 LEU HB3 H 1 1.49 0.02 . 1 . . . . . . . . 4575 1 614 . 1 1 100 100 LEU C C 13 177.2 0.05 . 1 . . . . . . . . 4575 1 615 . 1 1 101 101 HIS N N 15 118.1 0.05 . 1 . . . . . . . . 4575 1 616 . 1 1 101 101 HIS H H 1 8.39 0.02 . 1 . . . . . . . . 4575 1 617 . 1 1 101 101 HIS CA C 13 55.8 0.05 . 1 . . . . . . . . 4575 1 618 . 1 1 101 101 HIS HA H 1 4.76 0.02 . 1 . . . . . . . . 4575 1 619 . 1 1 101 101 HIS C C 13 175.5 0.05 . 1 . . . . . . . . 4575 1 620 . 1 1 102 102 GLY N N 15 109.6 0.05 . 1 . . . . . . . . 4575 1 621 . 1 1 102 102 GLY H H 1 8.56 0.02 . 1 . . . . . . . . 4575 1 622 . 1 1 102 102 GLY CA C 13 46.2 0.05 . 1 . . . . . . . . 4575 1 623 . 1 1 102 102 GLY HA2 H 1 4.09 0.02 . 1 . . . . . . . . 4575 1 624 . 1 1 102 102 GLY HA3 H 1 4.09 0.02 . 1 . . . . . . . . 4575 1 625 . 1 1 102 102 GLY C C 13 175.1 0.05 . 1 . . . . . . . . 4575 1 626 . 1 1 103 103 VAL N N 15 116.7 0.05 . 1 . . . . . . . . 4575 1 627 . 1 1 103 103 VAL H H 1 8.31 0.02 . 1 . . . . . . . . 4575 1 628 . 1 1 103 103 VAL CA C 13 62.8 0.05 . 1 . . . . . . . . 4575 1 629 . 1 1 103 103 VAL HA H 1 4.37 0.02 . 1 . . . . . . . . 4575 1 630 . 1 1 103 103 VAL C C 13 176.9 0.05 . 1 . . . . . . . . 4575 1 631 . 1 1 104 104 GLY N N 15 110.0 0.05 . 1 . . . . . . . . 4575 1 632 . 1 1 104 104 GLY H H 1 8.53 0.02 . 1 . . . . . . . . 4575 1 633 . 1 1 104 104 GLY CA C 13 46.3 0.05 . 1 . . . . . . . . 4575 1 634 . 1 1 104 104 GLY HA2 H 1 4.28 0.02 . 2 . . . . . . . . 4575 1 635 . 1 1 104 104 GLY C C 13 175.3 0.05 . 1 . . . . . . . . 4575 1 636 . 1 1 105 105 SER N N 15 115.6 0.05 . 1 . . . . . . . . 4575 1 637 . 1 1 105 105 SER H H 1 8.38 0.02 . 1 . . . . . . . . 4575 1 638 . 1 1 105 105 SER CA C 13 62.8 0.05 . 1 . . . . . . . . 4575 1 639 . 1 1 105 105 SER CB C 13 63.0 0.05 . 1 . . . . . . . . 4575 1 640 . 1 1 105 105 SER HB3 H 1 3.56 0.02 . 2 . . . . . . . . 4575 1 641 . 1 1 105 105 SER C C 13 175.6 0.05 . 1 . . . . . . . . 4575 1 642 . 1 1 106 106 SER N N 15 115.8 0.05 . 1 . . . . . . . . 4575 1 643 . 1 1 106 106 SER H H 1 8.04 0.02 . 1 . . . . . . . . 4575 1 644 . 1 1 106 106 SER CA C 13 60.4 0.05 . 1 . . . . . . . . 4575 1 645 . 1 1 106 106 SER HA H 1 4.14 0.02 . 1 . . . . . . . . 4575 1 646 . 1 1 106 106 SER CB C 13 62.5 0.05 . 1 . . . . . . . . 4575 1 647 . 1 1 106 106 SER HB3 H 1 3.58 0.02 . 2 . . . . . . . . 4575 1 648 . 1 1 106 106 SER C C 13 176.4 0.05 . 1 . . . . . . . . 4575 1 649 . 1 1 107 107 VAL N N 15 122.9 0.05 . 1 . . . . . . . . 4575 1 650 . 1 1 107 107 VAL H H 1 7.05 0.02 . 1 . . . . . . . . 4575 1 651 . 1 1 107 107 VAL CA C 13 66.6 0.05 . 1 . . . . . . . . 4575 1 652 . 1 1 107 107 VAL HA H 1 3.30 0.02 . 1 . . . . . . . . 4575 1 653 . 1 1 107 107 VAL C C 13 176.8 0.05 . 1 . . . . . . . . 4575 1 654 . 1 1 108 108 VAL N N 15 117.0 0.05 . 1 . . . . . . . . 4575 1 655 . 1 1 108 108 VAL H H 1 7.04 0.02 . 1 . . . . . . . . 4575 1 656 . 1 1 108 108 VAL CA C 13 66.5 0.05 . 1 . . . . . . . . 4575 1 657 . 1 1 108 108 VAL HA H 1 3.15 0.02 . 1 . . . . . . . . 4575 1 658 . 1 1 108 108 VAL CB C 13 31.0 0.05 . 1 . . . . . . . . 4575 1 659 . 1 1 108 108 VAL C C 13 178.4 0.05 . 1 . . . . . . . . 4575 1 660 . 1 1 109 109 ASN N N 15 116.6 0.05 . 1 . . . . . . . . 4575 1 661 . 1 1 109 109 ASN H H 1 7.54 0.02 . 1 . . . . . . . . 4575 1 662 . 1 1 109 109 ASN CA C 13 55.4 0.05 . 1 . . . . . . . . 4575 1 663 . 1 1 109 109 ASN HA H 1 4.12 0.02 . 1 . . . . . . . . 4575 1 664 . 1 1 109 109 ASN CB C 13 38.3 0.05 . 1 . . . . . . . . 4575 1 665 . 1 1 109 109 ASN HB2 H 1 2.95 0.02 . 2 . . . . . . . . 4575 1 666 . 1 1 109 109 ASN HB3 H 1 2.39 0.02 . 2 . . . . . . . . 4575 1 667 . 1 1 109 109 ASN C C 13 176.9 0.05 . 1 . . . . . . . . 4575 1 668 . 1 1 110 110 ALA N N 15 117.1 0.05 . 1 . . . . . . . . 4575 1 669 . 1 1 110 110 ALA H H 1 7.97 0.02 . 1 . . . . . . . . 4575 1 670 . 1 1 110 110 ALA CA C 13 55.0 0.05 . 1 . . . . . . . . 4575 1 671 . 1 1 110 110 ALA HA H 1 3.38 0.02 . 1 . . . . . . . . 4575 1 672 . 1 1 110 110 ALA HB1 H 1 1.33 0.02 . 1 . . . . . . . . 4575 1 673 . 1 1 110 110 ALA HB2 H 1 1.33 0.02 . 1 . . . . . . . . 4575 1 674 . 1 1 110 110 ALA HB3 H 1 1.33 0.02 . 1 . . . . . . . . 4575 1 675 . 1 1 110 110 ALA CB C 13 19.5 0.05 . 1 . . . . . . . . 4575 1 676 . 1 1 110 110 ALA C C 13 177.2 0.05 . 1 . . . . . . . . 4575 1 677 . 1 1 111 111 LEU N N 15 111.3 0.05 . 1 . . . . . . . . 4575 1 678 . 1 1 111 111 LEU H H 1 7.05 0.02 . 1 . . . . . . . . 4575 1 679 . 1 1 111 111 LEU CA C 13 53.9 0.05 . 1 . . . . . . . . 4575 1 680 . 1 1 111 111 LEU HA H 1 4.16 0.02 . 1 . . . . . . . . 4575 1 681 . 1 1 111 111 LEU CB C 13 40.9 0.05 . 1 . . . . . . . . 4575 1 682 . 1 1 111 111 LEU HB2 H 1 2.06 0.02 . 2 . . . . . . . . 4575 1 683 . 1 1 111 111 LEU HB3 H 1 1.80 0.02 . 2 . . . . . . . . 4575 1 684 . 1 1 111 111 LEU C C 13 174.3 0.05 . 1 . . . . . . . . 4575 1 685 . 1 1 112 112 SER N N 15 115.4 0.05 . 1 . . . . . . . . 4575 1 686 . 1 1 112 112 SER H H 1 7.54 0.02 . 1 . . . . . . . . 4575 1 687 . 1 1 112 112 SER CA C 13 59.7 0.05 . 1 . . . . . . . . 4575 1 688 . 1 1 112 112 SER HA H 1 4.83 0.02 . 1 . . . . . . . . 4575 1 689 . 1 1 112 112 SER CB C 13 64.1 0.05 . 1 . . . . . . . . 4575 1 690 . 1 1 112 112 SER C C 13 175.3 0.05 . 1 . . . . . . . . 4575 1 691 . 1 1 113 113 GLN N N 15 123.7 0.05 . 1 . . . . . . . . 4575 1 692 . 1 1 113 113 GLN H H 1 8.53 0.02 . 1 . . . . . . . . 4575 1 693 . 1 1 113 113 GLN CA C 13 58.3 0.05 . 1 . . . . . . . . 4575 1 694 . 1 1 113 113 GLN HA H 1 4.03 0.02 . 1 . . . . . . . . 4575 1 695 . 1 1 113 113 GLN CB C 13 29.7 0.05 . 1 . . . . . . . . 4575 1 696 . 1 1 113 113 GLN HB3 H 1 1.93 0.02 . 2 . . . . . . . . 4575 1 697 . 1 1 113 113 GLN C C 13 175.4 0.05 . 1 . . . . . . . . 4575 1 698 . 1 1 114 114 ASP N N 15 114.2 0.05 . 1 . . . . . . . . 4575 1 699 . 1 1 114 114 ASP H H 1 7.06 0.02 . 1 . . . . . . . . 4575 1 700 . 1 1 114 114 ASP CA C 13 54.5 0.05 . 1 . . . . . . . . 4575 1 701 . 1 1 114 114 ASP HA H 1 5.58 0.02 . 1 . . . . . . . . 4575 1 702 . 1 1 114 114 ASP CB C 13 49.0 0.05 . 1 . . . . . . . . 4575 1 703 . 1 1 114 114 ASP HB2 H 1 2.18 0.02 . 2 . . . . . . . . 4575 1 704 . 1 1 114 114 ASP HB3 H 1 2.87 0.02 . 2 . . . . . . . . 4575 1 705 . 1 1 114 114 ASP C C 13 173.9 0.05 . 1 . . . . . . . . 4575 1 706 . 1 1 115 115 LEU N N 15 122.2 0.05 . 1 . . . . . . . . 4575 1 707 . 1 1 115 115 LEU H H 1 8.50 0.02 . 1 . . . . . . . . 4575 1 708 . 1 1 115 115 LEU CA C 13 56.7 0.05 . 1 . . . . . . . . 4575 1 709 . 1 1 115 115 LEU HA H 1 5.47 0.02 . 1 . . . . . . . . 4575 1 710 . 1 1 115 115 LEU CB C 13 44.5 0.05 . 1 . . . . . . . . 4575 1 711 . 1 1 115 115 LEU HB3 H 1 1.78 0.02 . 2 . . . . . . . . 4575 1 712 . 1 1 115 115 LEU C C 13 174.8 0.05 . 1 . . . . . . . . 4575 1 713 . 1 1 116 116 GLU N N 15 124.1 0.05 . 1 . . . . . . . . 4575 1 714 . 1 1 116 116 GLU H H 1 10.40 0.02 . 1 . . . . . . . . 4575 1 715 . 1 1 116 116 GLU CA C 13 55.0 0.05 . 1 . . . . . . . . 4575 1 716 . 1 1 116 116 GLU HA H 1 5.18 0.02 . 1 . . . . . . . . 4575 1 717 . 1 1 116 116 GLU CB C 13 35.7 0.05 . 1 . . . . . . . . 4575 1 718 . 1 1 116 116 GLU C C 13 173.7 0.05 . 1 . . . . . . . . 4575 1 719 . 1 1 117 117 VAL N N 15 119.2 0.05 . 1 . . . . . . . . 4575 1 720 . 1 1 117 117 VAL H H 1 8.72 0.02 . 1 . . . . . . . . 4575 1 721 . 1 1 117 117 VAL CA C 13 58.4 0.05 . 1 . . . . . . . . 4575 1 722 . 1 1 117 117 VAL HA H 1 5.77 0.02 . 1 . . . . . . . . 4575 1 723 . 1 1 117 117 VAL CB C 13 36.1 0.05 . 1 . . . . . . . . 4575 1 724 . 1 1 117 117 VAL HB H 1 1.86 0.02 . 1 . . . . . . . . 4575 1 725 . 1 1 117 117 VAL C C 13 174.4 0.05 . 1 . . . . . . . . 4575 1 726 . 1 1 118 118 TYR N N 15 126.8 0.05 . 1 . . . . . . . . 4575 1 727 . 1 1 118 118 TYR H H 1 9.73 0.02 . 1 . . . . . . . . 4575 1 728 . 1 1 118 118 TYR CA C 13 56.9 0.05 . 1 . . . . . . . . 4575 1 729 . 1 1 118 118 TYR HA H 1 5.76 0.02 . 1 . . . . . . . . 4575 1 730 . 1 1 118 118 TYR CB C 13 40.5 0.05 . 1 . . . . . . . . 4575 1 731 . 1 1 118 118 TYR HB2 H 1 2.91 0.02 . 1 . . . . . . . . 4575 1 732 . 1 1 118 118 TYR HB3 H 1 2.91 0.02 . 1 . . . . . . . . 4575 1 733 . 1 1 118 118 TYR C C 13 175.0 0.05 . 1 . . . . . . . . 4575 1 734 . 1 1 119 119 VAL N N 15 123.1 0.05 . 1 . . . . . . . . 4575 1 735 . 1 1 119 119 VAL H H 1 9.58 0.02 . 1 . . . . . . . . 4575 1 736 . 1 1 119 119 VAL CA C 13 62.4 0.05 . 1 . . . . . . . . 4575 1 737 . 1 1 119 119 VAL HA H 1 4.78 0.02 . 1 . . . . . . . . 4575 1 738 . 1 1 119 119 VAL CB C 13 35.8 0.05 . 1 . . . . . . . . 4575 1 739 . 1 1 119 119 VAL C C 13 174.8 0.05 . 1 . . . . . . . . 4575 1 740 . 1 1 120 120 HIS N N 15 129.6 0.05 . 1 . . . . . . . . 4575 1 741 . 1 1 120 120 HIS H H 1 9.55 0.02 . 1 . . . . . . . . 4575 1 742 . 1 1 120 120 HIS CA C 13 55.5 0.05 . 1 . . . . . . . . 4575 1 743 . 1 1 120 120 HIS HA H 1 5.14 0.02 . 1 . . . . . . . . 4575 1 744 . 1 1 120 120 HIS CB C 13 29.9 0.05 . 1 . . . . . . . . 4575 1 745 . 1 1 120 120 HIS C C 13 173.8 0.05 . 1 . . . . . . . . 4575 1 746 . 1 1 121 121 ARG N N 15 122.1 0.05 . 1 . . . . . . . . 4575 1 747 . 1 1 121 121 ARG H H 1 9.04 0.02 . 1 . . . . . . . . 4575 1 748 . 1 1 121 121 ARG CA C 13 57.2 0.05 . 1 . . . . . . . . 4575 1 749 . 1 1 121 121 ARG HA H 1 4.57 0.02 . 1 . . . . . . . . 4575 1 750 . 1 1 121 121 ARG CB C 13 34.1 0.05 . 1 . . . . . . . . 4575 1 751 . 1 1 121 121 ARG C C 13 175.5 0.05 . 1 . . . . . . . . 4575 1 752 . 1 1 122 122 ASN N N 15 122.2 0.05 . 1 . . . . . . . . 4575 1 753 . 1 1 122 122 ASN H H 1 9.59 0.02 . 1 . . . . . . . . 4575 1 754 . 1 1 122 122 ASN CA C 13 55.1 0.05 . 1 . . . . . . . . 4575 1 755 . 1 1 122 122 ASN HA H 1 4.40 0.02 . 1 . . . . . . . . 4575 1 756 . 1 1 122 122 ASN CB C 13 37.9 0.05 . 1 . . . . . . . . 4575 1 757 . 1 1 122 122 ASN HB3 H 1 3.14 0.02 . 2 . . . . . . . . 4575 1 758 . 1 1 122 122 ASN C C 13 176.1 0.05 . 1 . . . . . . . . 4575 1 759 . 1 1 123 123 GLU N N 15 111.2 0.05 . 1 . . . . . . . . 4575 1 760 . 1 1 123 123 GLU H H 1 9.10 0.02 . 1 . . . . . . . . 4575 1 761 . 1 1 123 123 GLU CA C 13 58.8 0.05 . 1 . . . . . . . . 4575 1 762 . 1 1 123 123 GLU CB C 13 27.2 0.05 . 1 . . . . . . . . 4575 1 763 . 1 1 123 123 GLU HB2 H 1 2.35 0.02 . 2 . . . . . . . . 4575 1 764 . 1 1 123 123 GLU HB3 H 1 2.53 0.02 . 2 . . . . . . . . 4575 1 765 . 1 1 123 123 GLU C C 13 176.2 0.05 . 1 . . . . . . . . 4575 1 766 . 1 1 124 124 THR N N 15 119.7 0.05 . 1 . . . . . . . . 4575 1 767 . 1 1 124 124 THR H H 1 8.03 0.02 . 1 . . . . . . . . 4575 1 768 . 1 1 124 124 THR CA C 13 62.4 0.05 . 1 . . . . . . . . 4575 1 769 . 1 1 124 124 THR HA H 1 4.60 0.02 . 1 . . . . . . . . 4575 1 770 . 1 1 124 124 THR CB C 13 72.3 0.05 . 1 . . . . . . . . 4575 1 771 . 1 1 124 124 THR HB H 1 3.95 0.02 . 1 . . . . . . . . 4575 1 772 . 1 1 124 124 THR C C 13 169.7 0.05 . 1 . . . . . . . . 4575 1 773 . 1 1 125 125 ILE N N 15 121.9 0.05 . 1 . . . . . . . . 4575 1 774 . 1 1 125 125 ILE H H 1 7.58 0.02 . 1 . . . . . . . . 4575 1 775 . 1 1 125 125 ILE CA C 13 60.0 0.05 . 1 . . . . . . . . 4575 1 776 . 1 1 125 125 ILE HA H 1 4.76 0.02 . 1 . . . . . . . . 4575 1 777 . 1 1 125 125 ILE CB C 13 38.8 0.05 . 1 . . . . . . . . 4575 1 778 . 1 1 125 125 ILE HB H 1 1.11 0.02 . 1 . . . . . . . . 4575 1 779 . 1 1 125 125 ILE C C 13 175.0 0.05 . 1 . . . . . . . . 4575 1 780 . 1 1 126 126 TYR N N 15 127.2 0.05 . 1 . . . . . . . . 4575 1 781 . 1 1 126 126 TYR H H 1 9.74 0.02 . 1 . . . . . . . . 4575 1 782 . 1 1 126 126 TYR CA C 13 56.4 0.05 . 1 . . . . . . . . 4575 1 783 . 1 1 126 126 TYR HA H 1 5.46 0.02 . 1 . . . . . . . . 4575 1 784 . 1 1 126 126 TYR CB C 13 41.2 0.05 . 1 . . . . . . . . 4575 1 785 . 1 1 126 126 TYR HB3 H 1 2.81 0.02 . 2 . . . . . . . . 4575 1 786 . 1 1 126 126 TYR C C 13 176.3 0.05 . 1 . . . . . . . . 4575 1 787 . 1 1 127 127 HIS N N 15 120.7 0.05 . 1 . . . . . . . . 4575 1 788 . 1 1 127 127 HIS H H 1 9.63 0.02 . 1 . . . . . . . . 4575 1 789 . 1 1 127 127 HIS CA C 13 53.9 0.05 . 1 . . . . . . . . 4575 1 790 . 1 1 127 127 HIS HA H 1 5.79 0.02 . 1 . . . . . . . . 4575 1 791 . 1 1 127 127 HIS CB C 13 35.3 0.05 . 1 . . . . . . . . 4575 1 792 . 1 1 127 127 HIS HB2 H 1 2.82 0.02 . 1 . . . . . . . . 4575 1 793 . 1 1 127 127 HIS HB3 H 1 2.82 0.02 . 1 . . . . . . . . 4575 1 794 . 1 1 127 127 HIS C C 13 173.2 0.05 . 1 . . . . . . . . 4575 1 795 . 1 1 128 128 GLN N N 15 125.4 0.05 . 1 . . . . . . . . 4575 1 796 . 1 1 128 128 GLN H H 1 7.70 0.02 . 1 . . . . . . . . 4575 1 797 . 1 1 128 128 GLN CA C 13 56.3 0.05 . 1 . . . . . . . . 4575 1 798 . 1 1 128 128 GLN CB C 13 33.2 0.05 . 1 . . . . . . . . 4575 1 799 . 1 1 129 129 ALA CA C 13 50.1 0.05 . 1 . . . . . . . . 4575 1 800 . 1 1 129 129 ALA HA H 1 5.18 0.02 . 1 . . . . . . . . 4575 1 801 . 1 1 129 129 ALA HB1 H 1 1.32 0.02 . 1 . . . . . . . . 4575 1 802 . 1 1 129 129 ALA HB2 H 1 1.32 0.02 . 1 . . . . . . . . 4575 1 803 . 1 1 129 129 ALA HB3 H 1 1.32 0.02 . 1 . . . . . . . . 4575 1 804 . 1 1 129 129 ALA CB C 13 23.3 0.05 . 1 . . . . . . . . 4575 1 805 . 1 1 129 129 ALA C C 13 174.9 0.05 . 1 . . . . . . . . 4575 1 806 . 1 1 130 130 TYR N N 15 117.7 0.05 . 1 . . . . . . . . 4575 1 807 . 1 1 130 130 TYR H H 1 9.44 0.02 . 1 . . . . . . . . 4575 1 808 . 1 1 130 130 TYR CA C 13 55.9 0.05 . 1 . . . . . . . . 4575 1 809 . 1 1 130 130 TYR HA H 1 5.13 0.02 . 1 . . . . . . . . 4575 1 810 . 1 1 130 130 TYR CB C 13 43.5 0.05 . 1 . . . . . . . . 4575 1 811 . 1 1 130 130 TYR HB2 H 1 2.34 0.02 . 2 . . . . . . . . 4575 1 812 . 1 1 130 130 TYR HB3 H 1 2.96 0.02 . 2 . . . . . . . . 4575 1 813 . 1 1 130 130 TYR C C 13 175.9 0.05 . 1 . . . . . . . . 4575 1 814 . 1 1 131 131 LYS N N 15 119.5 0.05 . 1 . . . . . . . . 4575 1 815 . 1 1 131 131 LYS H H 1 8.21 0.02 . 1 . . . . . . . . 4575 1 816 . 1 1 131 131 LYS CA C 13 57.2 0.05 . 1 . . . . . . . . 4575 1 817 . 1 1 131 131 LYS HA H 1 4.98 0.02 . 1 . . . . . . . . 4575 1 818 . 1 1 131 131 LYS CB C 13 37.0 0.05 . 1 . . . . . . . . 4575 1 819 . 1 1 131 131 LYS HB3 H 1 1.68 0.02 . 2 . . . . . . . . 4575 1 820 . 1 1 131 131 LYS C C 13 177.4 0.05 . 1 . . . . . . . . 4575 1 821 . 1 1 132 132 LYS N N 15 125.6 0.05 . 1 . . . . . . . . 4575 1 822 . 1 1 132 132 LYS H H 1 7.86 0.02 . 1 . . . . . . . . 4575 1 823 . 1 1 132 132 LYS CA C 13 57.5 0.05 . 1 . . . . . . . . 4575 1 824 . 1 1 132 132 LYS HA H 1 4.00 0.02 . 1 . . . . . . . . 4575 1 825 . 1 1 132 132 LYS CB C 13 31.0 0.05 . 1 . . . . . . . . 4575 1 826 . 1 1 132 132 LYS C C 13 175.5 0.05 . 1 . . . . . . . . 4575 1 827 . 1 1 133 133 GLY N N 15 102.9 0.05 . 1 . . . . . . . . 4575 1 828 . 1 1 133 133 GLY H H 1 8.48 0.02 . 1 . . . . . . . . 4575 1 829 . 1 1 133 133 GLY CA C 13 44.7 0.05 . 1 . . . . . . . . 4575 1 830 . 1 1 133 133 GLY HA2 H 1 2.95 0.02 . 2 . . . . . . . . 4575 1 831 . 1 1 133 133 GLY HA3 H 1 3.86 0.02 . 2 . . . . . . . . 4575 1 832 . 1 1 133 133 GLY C C 13 173.5 0.05 . 1 . . . . . . . . 4575 1 833 . 1 1 134 134 VAL N N 15 121.7 0.05 . 1 . . . . . . . . 4575 1 834 . 1 1 134 134 VAL H H 1 7.95 0.02 . 1 . . . . . . . . 4575 1 835 . 1 1 134 134 VAL CA C 13 59.9 0.05 . 1 . . . . . . . . 4575 1 836 . 1 1 134 134 VAL CB C 13 33.9 0.05 . 1 . . . . . . . . 4575 1 837 . 1 1 135 135 PRO CA C 13 63.4 0.05 . 1 . . . . . . . . 4575 1 838 . 1 1 135 135 PRO HA H 1 4.13 0.02 . 1 . . . . . . . . 4575 1 839 . 1 1 135 135 PRO CB C 13 31.8 0.05 . 1 . . . . . . . . 4575 1 840 . 1 1 135 135 PRO HB3 H 1 1.77 0.02 . 2 . . . . . . . . 4575 1 841 . 1 1 135 135 PRO C C 13 177.1 0.05 . 1 . . . . . . . . 4575 1 842 . 1 1 136 136 GLN N N 15 120.3 0.05 . 1 . . . . . . . . 4575 1 843 . 1 1 136 136 GLN H H 1 8.69 0.02 . 1 . . . . . . . . 4575 1 844 . 1 1 136 136 GLN CA C 13 55.2 0.05 . 1 . . . . . . . . 4575 1 845 . 1 1 136 136 GLN HA H 1 4.09 0.02 . 1 . . . . . . . . 4575 1 846 . 1 1 136 136 GLN CB C 13 31.2 0.05 . 1 . . . . . . . . 4575 1 847 . 1 1 136 136 GLN HB3 H 1 2.31 0.02 . 2 . . . . . . . . 4575 1 848 . 1 1 136 136 GLN C C 13 174.7 0.05 . 1 . . . . . . . . 4575 1 849 . 1 1 137 137 PHE N N 15 111.5 0.05 . 1 . . . . . . . . 4575 1 850 . 1 1 137 137 PHE H H 1 6.99 0.02 . 1 . . . . . . . . 4575 1 851 . 1 1 137 137 PHE CA C 13 54.8 0.05 . 1 . . . . . . . . 4575 1 852 . 1 1 137 137 PHE HA H 1 4.59 0.02 . 1 . . . . . . . . 4575 1 853 . 1 1 137 137 PHE CB C 13 39.3 0.05 . 1 . . . . . . . . 4575 1 854 . 1 1 137 137 PHE HB3 H 1 3.23 0.02 . 2 . . . . . . . . 4575 1 855 . 1 1 137 137 PHE C C 13 174.4 0.05 . 1 . . . . . . . . 4575 1 856 . 1 1 138 138 ASP N N 15 119.6 0.05 . 1 . . . . . . . . 4575 1 857 . 1 1 138 138 ASP H H 1 8.57 0.02 . 1 . . . . . . . . 4575 1 858 . 1 1 138 138 ASP CA C 13 54.8 0.05 . 1 . . . . . . . . 4575 1 859 . 1 1 138 138 ASP HA H 1 4.45 0.02 . 1 . . . . . . . . 4575 1 860 . 1 1 138 138 ASP CB C 13 41.3 0.05 . 1 . . . . . . . . 4575 1 861 . 1 1 138 138 ASP HB3 H 1 2.77 0.02 . 2 . . . . . . . . 4575 1 862 . 1 1 138 138 ASP C C 13 175.4 0.05 . 1 . . . . . . . . 4575 1 863 . 1 1 139 139 LEU N N 15 121.5 0.05 . 1 . . . . . . . . 4575 1 864 . 1 1 139 139 LEU H H 1 8.81 0.02 . 1 . . . . . . . . 4575 1 865 . 1 1 139 139 LEU CA C 13 56.9 0.05 . 1 . . . . . . . . 4575 1 866 . 1 1 139 139 LEU HA H 1 4.00 0.02 . 1 . . . . . . . . 4575 1 867 . 1 1 139 139 LEU CB C 13 44.0 0.05 . 1 . . . . . . . . 4575 1 868 . 1 1 139 139 LEU HB2 H 1 1.27 0.02 . 2 . . . . . . . . 4575 1 869 . 1 1 139 139 LEU HB3 H 1 1.86 0.02 . 2 . . . . . . . . 4575 1 870 . 1 1 139 139 LEU C C 13 176.4 0.05 . 1 . . . . . . . . 4575 1 871 . 1 1 140 140 LYS N N 15 126.3 0.05 . 1 . . . . . . . . 4575 1 872 . 1 1 140 140 LYS H H 1 8.94 0.02 . 1 . . . . . . . . 4575 1 873 . 1 1 140 140 LYS CA C 13 54.7 0.05 . 1 . . . . . . . . 4575 1 874 . 1 1 140 140 LYS HA H 1 4.95 0.02 . 1 . . . . . . . . 4575 1 875 . 1 1 140 140 LYS CB C 13 36.7 0.05 . 1 . . . . . . . . 4575 1 876 . 1 1 140 140 LYS HB3 H 1 1.87 0.02 . 2 . . . . . . . . 4575 1 877 . 1 1 140 140 LYS C C 13 175.7 0.05 . 1 . . . . . . . . 4575 1 878 . 1 1 141 141 GLU N N 15 122.2 0.05 . 1 . . . . . . . . 4575 1 879 . 1 1 141 141 GLU H H 1 8.68 0.02 . 1 . . . . . . . . 4575 1 880 . 1 1 141 141 GLU CA C 13 55.8 0.05 . 1 . . . . . . . . 4575 1 881 . 1 1 141 141 GLU HA H 1 4.76 0.02 . 1 . . . . . . . . 4575 1 882 . 1 1 141 141 GLU CB C 13 29.8 0.05 . 1 . . . . . . . . 4575 1 883 . 1 1 141 141 GLU HB2 H 1 1.92 0.02 . 2 . . . . . . . . 4575 1 884 . 1 1 141 141 GLU HB3 H 1 1.82 0.02 . 2 . . . . . . . . 4575 1 885 . 1 1 141 141 GLU C C 13 178.2 0.05 . 1 . . . . . . . . 4575 1 886 . 1 1 142 142 VAL N N 15 115.1 0.05 . 1 . . . . . . . . 4575 1 887 . 1 1 142 142 VAL H H 1 8.96 0.02 . 1 . . . . . . . . 4575 1 888 . 1 1 142 142 VAL CA C 13 60.8 0.05 . 1 . . . . . . . . 4575 1 889 . 1 1 142 142 VAL HA H 1 4.65 0.02 . 1 . . . . . . . . 4575 1 890 . 1 1 142 142 VAL CB C 13 32.9 0.05 . 1 . . . . . . . . 4575 1 891 . 1 1 142 142 VAL HB H 1 2.45 0.02 . 1 . . . . . . . . 4575 1 892 . 1 1 142 142 VAL C C 13 175.6 0.05 . 1 . . . . . . . . 4575 1 893 . 1 1 143 143 GLY N N 15 107.6 0.05 . 1 . . . . . . . . 4575 1 894 . 1 1 143 143 GLY H H 1 7.30 0.02 . 1 . . . . . . . . 4575 1 895 . 1 1 143 143 GLY CA C 13 45.2 0.05 . 1 . . . . . . . . 4575 1 896 . 1 1 143 143 GLY HA2 H 1 4.05 0.02 . 2 . . . . . . . . 4575 1 897 . 1 1 143 143 GLY HA3 H 1 4.29 0.02 . 2 . . . . . . . . 4575 1 898 . 1 1 143 143 GLY C C 13 172.0 0.05 . 1 . . . . . . . . 4575 1 899 . 1 1 144 144 THR N N 15 112.1 0.05 . 1 . . . . . . . . 4575 1 900 . 1 1 144 144 THR H H 1 8.19 0.02 . 1 . . . . . . . . 4575 1 901 . 1 1 144 144 THR CA C 13 60.7 0.05 . 1 . . . . . . . . 4575 1 902 . 1 1 144 144 THR HA H 1 4.96 0.02 . 1 . . . . . . . . 4575 1 903 . 1 1 144 144 THR CB C 13 71.3 0.05 . 1 . . . . . . . . 4575 1 904 . 1 1 144 144 THR HB H 1 4.22 0.02 . 1 . . . . . . . . 4575 1 905 . 1 1 144 144 THR C C 13 172.7 0.05 . 1 . . . . . . . . 4575 1 906 . 1 1 145 145 THR N N 15 113.9 0.05 . 1 . . . . . . . . 4575 1 907 . 1 1 145 145 THR H H 1 7.42 0.02 . 1 . . . . . . . . 4575 1 908 . 1 1 145 145 THR CA C 13 59.3 0.05 . 1 . . . . . . . . 4575 1 909 . 1 1 145 145 THR HA H 1 4.67 0.02 . 1 . . . . . . . . 4575 1 910 . 1 1 145 145 THR CB C 13 69.5 0.05 . 1 . . . . . . . . 4575 1 911 . 1 1 145 145 THR HB H 1 3.83 0.02 . 1 . . . . . . . . 4575 1 912 . 1 1 145 145 THR C C 13 171.2 0.05 . 1 . . . . . . . . 4575 1 913 . 1 1 146 146 ASP N N 15 123.0 0.05 . 1 . . . . . . . . 4575 1 914 . 1 1 146 146 ASP H H 1 7.91 0.02 . 1 . . . . . . . . 4575 1 915 . 1 1 146 146 ASP CA C 13 52.6 0.05 . 1 . . . . . . . . 4575 1 916 . 1 1 146 146 ASP HA H 1 4.87 0.02 . 1 . . . . . . . . 4575 1 917 . 1 1 146 146 ASP CB C 13 41.0 0.05 . 1 . . . . . . . . 4575 1 918 . 1 1 146 146 ASP HB2 H 1 2.95 0.02 . 2 . . . . . . . . 4575 1 919 . 1 1 146 146 ASP HB3 H 1 2.50 0.02 . 2 . . . . . . . . 4575 1 920 . 1 1 146 146 ASP C C 13 175.7 0.05 . 1 . . . . . . . . 4575 1 921 . 1 1 147 147 LYS N N 15 121.1 0.05 . 1 . . . . . . . . 4575 1 922 . 1 1 147 147 LYS H H 1 8.35 0.02 . 1 . . . . . . . . 4575 1 923 . 1 1 147 147 LYS CA C 13 54.8 0.05 . 1 . . . . . . . . 4575 1 924 . 1 1 147 147 LYS HA H 1 4.73 0.02 . 1 . . . . . . . . 4575 1 925 . 1 1 147 147 LYS CB C 13 35.3 0.05 . 1 . . . . . . . . 4575 1 926 . 1 1 147 147 LYS HB2 H 1 1.70 0.02 . 2 . . . . . . . . 4575 1 927 . 1 1 147 147 LYS C C 13 175.1 0.05 . 1 . . . . . . . . 4575 1 928 . 1 1 148 148 THR N N 15 107.3 0.05 . 1 . . . . . . . . 4575 1 929 . 1 1 148 148 THR H H 1 7.68 0.02 . 1 . . . . . . . . 4575 1 930 . 1 1 148 148 THR CA C 13 60.0 0.05 . 1 . . . . . . . . 4575 1 931 . 1 1 148 148 THR HA H 1 5.10 0.02 . 1 . . . . . . . . 4575 1 932 . 1 1 148 148 THR CB C 13 71.9 0.05 . 1 . . . . . . . . 4575 1 933 . 1 1 148 148 THR C C 13 174.7 0.05 . 1 . . . . . . . . 4575 1 934 . 1 1 149 149 GLY N N 15 109.8 0.05 . 1 . . . . . . . . 4575 1 935 . 1 1 149 149 GLY H H 1 8.62 0.02 . 1 . . . . . . . . 4575 1 936 . 1 1 149 149 GLY CA C 13 45.2 0.05 . 1 . . . . . . . . 4575 1 937 . 1 1 149 149 GLY HA2 H 1 3.43 0.02 . 2 . . . . . . . . 4575 1 938 . 1 1 149 149 GLY HA3 H 1 5.20 0.02 . 2 . . . . . . . . 4575 1 939 . 1 1 149 149 GLY C C 13 172.4 0.05 . 1 . . . . . . . . 4575 1 940 . 1 1 150 150 THR N N 15 115.6 0.05 . 1 . . . . . . . . 4575 1 941 . 1 1 150 150 THR H H 1 7.41 0.02 . 1 . . . . . . . . 4575 1 942 . 1 1 150 150 THR CA C 13 63.5 0.05 . 1 . . . . . . . . 4575 1 943 . 1 1 150 150 THR HA H 1 5.07 0.02 . 1 . . . . . . . . 4575 1 944 . 1 1 150 150 THR CB C 13 71.5 0.05 . 1 . . . . . . . . 4575 1 945 . 1 1 150 150 THR C C 13 173.1 0.05 . 1 . . . . . . . . 4575 1 946 . 1 1 151 151 VAL N N 15 126.6 0.05 . 1 . . . . . . . . 4575 1 947 . 1 1 151 151 VAL H H 1 9.31 0.02 . 1 . . . . . . . . 4575 1 948 . 1 1 151 151 VAL CA C 13 61.2 0.05 . 1 . . . . . . . . 4575 1 949 . 1 1 151 151 VAL HA H 1 5.10 0.02 . 1 . . . . . . . . 4575 1 950 . 1 1 151 151 VAL CB C 13 35.1 0.05 . 1 . . . . . . . . 4575 1 951 . 1 1 151 151 VAL C C 13 175.7 0.05 . 1 . . . . . . . . 4575 1 952 . 1 1 152 152 ILE N N 15 126.6 0.05 . 1 . . . . . . . . 4575 1 953 . 1 1 152 152 ILE H H 1 9.03 0.02 . 1 . . . . . . . . 4575 1 954 . 1 1 152 152 ILE CA C 13 60.0 0.05 . 1 . . . . . . . . 4575 1 955 . 1 1 152 152 ILE HA H 1 5.25 0.02 . 1 . . . . . . . . 4575 1 956 . 1 1 152 152 ILE CB C 13 40.7 0.05 . 1 . . . . . . . . 4575 1 957 . 1 1 152 152 ILE HB H 1 1.85 0.02 . 1 . . . . . . . . 4575 1 958 . 1 1 152 152 ILE C C 13 174.8 0.05 . 1 . . . . . . . . 4575 1 959 . 1 1 153 153 ARG N N 15 126.5 0.05 . 1 . . . . . . . . 4575 1 960 . 1 1 153 153 ARG H H 1 9.41 0.02 . 1 . . . . . . . . 4575 1 961 . 1 1 153 153 ARG CA C 13 53.9 0.05 . 1 . . . . . . . . 4575 1 962 . 1 1 153 153 ARG CB C 13 35.2 0.05 . 1 . . . . . . . . 4575 1 963 . 1 1 153 153 ARG HB2 H 1 2.06 0.02 . 2 . . . . . . . . 4575 1 964 . 1 1 153 153 ARG C C 13 175.7 0.05 . 1 . . . . . . . . 4575 1 965 . 1 1 154 154 PHE N N 15 120.4 0.05 . 1 . . . . . . . . 4575 1 966 . 1 1 154 154 PHE H H 1 9.61 0.02 . 1 . . . . . . . . 4575 1 967 . 1 1 154 154 PHE CA C 13 57.0 0.05 . 1 . . . . . . . . 4575 1 968 . 1 1 154 154 PHE HA H 1 5.70 0.02 . 1 . . . . . . . . 4575 1 969 . 1 1 154 154 PHE CB C 13 43.1 0.05 . 1 . . . . . . . . 4575 1 970 . 1 1 154 154 PHE C C 13 173.1 0.05 . 1 . . . . . . . . 4575 1 971 . 1 1 155 155 LYS N N 15 125.2 0.05 . 1 . . . . . . . . 4575 1 972 . 1 1 155 155 LYS H H 1 8.59 0.02 . 1 . . . . . . . . 4575 1 973 . 1 1 155 155 LYS CA C 13 53.5 0.05 . 1 . . . . . . . . 4575 1 974 . 1 1 155 155 LYS HA H 1 4.35 0.02 . 1 . . . . . . . . 4575 1 975 . 1 1 155 155 LYS CB C 13 33.1 0.05 . 1 . . . . . . . . 4575 1 976 . 1 1 155 155 LYS C C 13 174.8 0.05 . 1 . . . . . . . . 4575 1 977 . 1 1 156 156 ALA N N 15 130.9 0.05 . 1 . . . . . . . . 4575 1 978 . 1 1 156 156 ALA H H 1 8.21 0.02 . 1 . . . . . . . . 4575 1 979 . 1 1 156 156 ALA CA C 13 53.5 0.05 . 1 . . . . . . . . 4575 1 980 . 1 1 156 156 ALA HA H 1 4.25 0.02 . 1 . . . . . . . . 4575 1 981 . 1 1 156 156 ALA HB1 H 1 1.18 0.02 . 1 . . . . . . . . 4575 1 982 . 1 1 156 156 ALA HB2 H 1 1.18 0.02 . 1 . . . . . . . . 4575 1 983 . 1 1 156 156 ALA HB3 H 1 1.18 0.02 . 1 . . . . . . . . 4575 1 984 . 1 1 156 156 ALA CB C 13 20.2 0.05 . 1 . . . . . . . . 4575 1 985 . 1 1 156 156 ALA C C 13 176.1 0.05 . 1 . . . . . . . . 4575 1 986 . 1 1 157 157 ASP N N 15 119.0 0.05 . 1 . . . . . . . . 4575 1 987 . 1 1 157 157 ASP H H 1 8.86 0.02 . 1 . . . . . . . . 4575 1 988 . 1 1 157 157 ASP CA C 13 55.2 0.05 . 1 . . . . . . . . 4575 1 989 . 1 1 157 157 ASP HA H 1 4.63 0.02 . 1 . . . . . . . . 4575 1 990 . 1 1 157 157 ASP CB C 13 42.1 0.05 . 1 . . . . . . . . 4575 1 991 . 1 1 157 157 ASP HB2 H 1 2.92 0.02 . 2 . . . . . . . . 4575 1 992 . 1 1 157 157 ASP HB3 H 1 2.30 0.02 . 2 . . . . . . . . 4575 1 993 . 1 1 157 157 ASP C C 13 178.3 0.05 . 1 . . . . . . . . 4575 1 994 . 1 1 158 158 GLY N N 15 119.3 0.05 . 1 . . . . . . . . 4575 1 995 . 1 1 158 158 GLY H H 1 9.16 0.02 . 1 . . . . . . . . 4575 1 996 . 1 1 158 158 GLY CA C 13 46.9 0.05 . 1 . . . . . . . . 4575 1 997 . 1 1 158 158 GLY HA2 H 1 3.94 0.02 . 2 . . . . . . . . 4575 1 998 . 1 1 158 158 GLY C C 13 174.4 0.05 . 1 . . . . . . . . 4575 1 999 . 1 1 159 159 GLU N N 15 117.8 0.05 . 1 . . . . . . . . 4575 1 1000 . 1 1 159 159 GLU H H 1 8.77 0.02 . 1 . . . . . . . . 4575 1 1001 . 1 1 159 159 GLU CA C 13 57.8 0.05 . 1 . . . . . . . . 4575 1 1002 . 1 1 159 159 GLU HA H 1 4.06 0.02 . 1 . . . . . . . . 4575 1 1003 . 1 1 159 159 GLU CB C 13 30.0 0.05 . 1 . . . . . . . . 4575 1 1004 . 1 1 159 159 GLU HB3 H 1 1.93 0.02 . 2 . . . . . . . . 4575 1 1005 . 1 1 159 159 GLU C C 13 177.1 0.05 . 1 . . . . . . . . 4575 1 1006 . 1 1 160 160 ILE N N 15 117.3 0.05 . 1 . . . . . . . . 4575 1 1007 . 1 1 160 160 ILE H H 1 7.21 0.02 . 1 . . . . . . . . 4575 1 1008 . 1 1 160 160 ILE CA C 13 60.8 0.05 . 1 . . . . . . . . 4575 1 1009 . 1 1 160 160 ILE CB C 13 38.1 0.05 . 1 . . . . . . . . 4575 1 1010 . 1 1 160 160 ILE C C 13 175.9 0.05 . 1 . . . . . . . . 4575 1 1011 . 1 1 161 161 PHE N N 15 120.2 0.05 . 1 . . . . . . . . 4575 1 1012 . 1 1 161 161 PHE H H 1 7.95 0.02 . 1 . . . . . . . . 4575 1 1013 . 1 1 161 161 PHE CA C 13 57.6 0.05 . 1 . . . . . . . . 4575 1 1014 . 1 1 161 161 PHE HA H 1 4.72 0.02 . 1 . . . . . . . . 4575 1 1015 . 1 1 161 161 PHE CB C 13 38.0 0.05 . 1 . . . . . . . . 4575 1 1016 . 1 1 161 161 PHE HB2 H 1 2.52 0.02 . 2 . . . . . . . . 4575 1 1017 . 1 1 161 161 PHE C C 13 175.1 0.05 . 1 . . . . . . . . 4575 1 1018 . 1 1 162 162 THR N N 15 109.2 0.05 . 1 . . . . . . . . 4575 1 1019 . 1 1 162 162 THR H H 1 7.38 0.02 . 1 . . . . . . . . 4575 1 1020 . 1 1 162 162 THR CA C 13 63.1 0.05 . 1 . . . . . . . . 4575 1 1021 . 1 1 162 162 THR HA H 1 4.05 0.02 . 1 . . . . . . . . 4575 1 1022 . 1 1 162 162 THR CB C 13 69.4 0.05 . 1 . . . . . . . . 4575 1 1023 . 1 1 162 162 THR HB H 1 4.29 0.02 . 1 . . . . . . . . 4575 1 1024 . 1 1 162 162 THR C C 13 176.3 0.05 . 1 . . . . . . . . 4575 1 1025 . 1 1 163 163 GLU N N 15 123.6 0.05 . 1 . . . . . . . . 4575 1 1026 . 1 1 163 163 GLU H H 1 8.18 0.02 . 1 . . . . . . . . 4575 1 1027 . 1 1 163 163 GLU CA C 13 59.1 0.05 . 1 . . . . . . . . 4575 1 1028 . 1 1 163 163 GLU HA H 1 4.24 0.02 . 1 . . . . . . . . 4575 1 1029 . 1 1 163 163 GLU CB C 13 30.2 0.05 . 1 . . . . . . . . 4575 1 1030 . 1 1 163 163 GLU HB3 H 1 2.20 0.02 . 2 . . . . . . . . 4575 1 1031 . 1 1 163 163 GLU C C 13 177.0 0.05 . 1 . . . . . . . . 4575 1 1032 . 1 1 164 164 THR N N 15 111.0 0.05 . 1 . . . . . . . . 4575 1 1033 . 1 1 164 164 THR H H 1 7.84 0.02 . 1 . . . . . . . . 4575 1 1034 . 1 1 164 164 THR CA C 13 60.9 0.05 . 1 . . . . . . . . 4575 1 1035 . 1 1 164 164 THR HA H 1 4.58 0.02 . 1 . . . . . . . . 4575 1 1036 . 1 1 164 164 THR CB C 13 68.6 0.05 . 1 . . . . . . . . 4575 1 1037 . 1 1 164 164 THR HB H 1 4.41 0.02 . 1 . . . . . . . . 4575 1 1038 . 1 1 164 164 THR C C 13 171.4 0.05 . 1 . . . . . . . . 4575 1 1039 . 1 1 165 165 THR N N 15 113.7 0.05 . 1 . . . . . . . . 4575 1 1040 . 1 1 165 165 THR H H 1 7.76 0.02 . 1 . . . . . . . . 4575 1 1041 . 1 1 165 165 THR CA C 13 60.7 0.05 . 1 . . . . . . . . 4575 1 1042 . 1 1 165 165 THR HA H 1 4.40 0.02 . 1 . . . . . . . . 4575 1 1043 . 1 1 165 165 THR CB C 13 68.4 0.05 . 1 . . . . . . . . 4575 1 1044 . 1 1 165 165 THR HB H 1 4.21 0.02 . 1 . . . . . . . . 4575 1 1045 . 1 1 165 165 THR C C 13 172.7 0.05 . 1 . . . . . . . . 4575 1 1046 . 1 1 166 166 VAL N N 15 122.7 0.05 . 1 . . . . . . . . 4575 1 1047 . 1 1 166 166 VAL H H 1 7.89 0.02 . 1 . . . . . . . . 4575 1 1048 . 1 1 166 166 VAL CA C 13 61.7 0.05 . 1 . . . . . . . . 4575 1 1049 . 1 1 166 166 VAL HA H 1 3.68 0.02 . 1 . . . . . . . . 4575 1 1050 . 1 1 166 166 VAL CB C 13 33.1 0.05 . 1 . . . . . . . . 4575 1 1051 . 1 1 166 166 VAL HB H 1 1.83 0.02 . 1 . . . . . . . . 4575 1 1052 . 1 1 166 166 VAL C C 13 175.5 0.05 . 1 . . . . . . . . 4575 1 1053 . 1 1 167 167 TYR N N 15 123.1 0.05 . 1 . . . . . . . . 4575 1 1054 . 1 1 167 167 TYR H H 1 6.68 0.02 . 1 . . . . . . . . 4575 1 1055 . 1 1 167 167 TYR CA C 13 59.7 0.05 . 1 . . . . . . . . 4575 1 1056 . 1 1 167 167 TYR HA H 1 4.11 0.02 . 1 . . . . . . . . 4575 1 1057 . 1 1 167 167 TYR CB C 13 40.3 0.05 . 1 . . . . . . . . 4575 1 1058 . 1 1 167 167 TYR C C 13 175.8 0.05 . 1 . . . . . . . . 4575 1 1059 . 1 1 168 168 ASN N N 15 125.7 0.05 . 1 . . . . . . . . 4575 1 1060 . 1 1 168 168 ASN H H 1 11.86 0.02 . 1 . . . . . . . . 4575 1 1061 . 1 1 168 168 ASN CA C 13 52.6 0.05 . 1 . . . . . . . . 4575 1 1062 . 1 1 168 168 ASN HA H 1 5.05 0.02 . 1 . . . . . . . . 4575 1 1063 . 1 1 168 168 ASN CB C 13 40.3 0.05 . 1 . . . . . . . . 4575 1 1064 . 1 1 168 168 ASN HB2 H 1 3.11 0.02 . 2 . . . . . . . . 4575 1 1065 . 1 1 168 168 ASN HB3 H 1 2.85 0.02 . 2 . . . . . . . . 4575 1 1066 . 1 1 168 168 ASN C C 13 175.4 0.05 . 1 . . . . . . . . 4575 1 1067 . 1 1 169 169 TYR N N 15 127.5 0.05 . 1 . . . . . . . . 4575 1 1068 . 1 1 169 169 TYR H H 1 9.51 0.02 . 1 . . . . . . . . 4575 1 1069 . 1 1 169 169 TYR CA C 13 63.9 0.05 . 1 . . . . . . . . 4575 1 1070 . 1 1 169 169 TYR CB C 13 40.0 0.05 . 1 . . . . . . . . 4575 1 1071 . 1 1 169 169 TYR HB2 H 1 2.95 0.02 . 2 . . . . . . . . 4575 1 1072 . 1 1 169 169 TYR HB3 H 1 3.74 0.02 . 2 . . . . . . . . 4575 1 1073 . 1 1 169 169 TYR C C 13 176.6 0.05 . 1 . . . . . . . . 4575 1 1074 . 1 1 170 170 GLU N N 15 116.8 0.05 . 1 . . . . . . . . 4575 1 1075 . 1 1 170 170 GLU H H 1 8.59 0.02 . 1 . . . . . . . . 4575 1 1076 . 1 1 170 170 GLU CA C 13 60.9 0.05 . 1 . . . . . . . . 4575 1 1077 . 1 1 170 170 GLU HA H 1 4.09 0.02 . 1 . . . . . . . . 4575 1 1078 . 1 1 170 170 GLU CB C 13 28.9 0.05 . 1 . . . . . . . . 4575 1 1079 . 1 1 170 170 GLU HB2 H 1 2.31 0.02 . 2 . . . . . . . . 4575 1 1080 . 1 1 170 170 GLU HB3 H 1 2.10 0.02 . 2 . . . . . . . . 4575 1 1081 . 1 1 170 170 GLU C C 13 179.3 0.05 . 1 . . . . . . . . 4575 1 1082 . 1 1 171 171 THR N N 15 118.0 0.05 . 1 . . . . . . . . 4575 1 1083 . 1 1 171 171 THR H H 1 7.91 0.02 . 1 . . . . . . . . 4575 1 1084 . 1 1 171 171 THR CA C 13 66.5 0.05 . 1 . . . . . . . . 4575 1 1085 . 1 1 171 171 THR HA H 1 4.22 0.02 . 1 . . . . . . . . 4575 1 1086 . 1 1 171 171 THR CB C 13 68.7 0.05 . 1 . . . . . . . . 4575 1 1087 . 1 1 171 171 THR HB H 1 3.86 0.02 . 1 . . . . . . . . 4575 1 1088 . 1 1 171 171 THR C C 13 177.5 0.05 . 1 . . . . . . . . 4575 1 1089 . 1 1 172 172 LEU N N 15 120.3 0.05 . 1 . . . . . . . . 4575 1 1090 . 1 1 172 172 LEU H H 1 7.67 0.02 . 1 . . . . . . . . 4575 1 1091 . 1 1 172 172 LEU CA C 13 58.8 0.05 . 1 . . . . . . . . 4575 1 1092 . 1 1 172 172 LEU HA H 1 4.49 0.02 . 1 . . . . . . . . 4575 1 1093 . 1 1 172 172 LEU CB C 13 42.0 0.05 . 1 . . . . . . . . 4575 1 1094 . 1 1 172 172 LEU HB3 H 1 1.32 0.02 . 2 . . . . . . . . 4575 1 1095 . 1 1 172 172 LEU C C 13 177.7 0.05 . 1 . . . . . . . . 4575 1 1096 . 1 1 173 173 GLN N N 15 120.3 0.05 . 1 . . . . . . . . 4575 1 1097 . 1 1 173 173 GLN H H 1 9.14 0.02 . 1 . . . . . . . . 4575 1 1098 . 1 1 173 173 GLN CA C 13 60.1 0.05 . 1 . . . . . . . . 4575 1 1099 . 1 1 173 173 GLN HA H 1 3.45 0.02 . 1 . . . . . . . . 4575 1 1100 . 1 1 173 173 GLN CB C 13 29.8 0.05 . 1 . . . . . . . . 4575 1 1101 . 1 1 173 173 GLN HB3 H 1 1.76 0.02 . 2 . . . . . . . . 4575 1 1102 . 1 1 173 173 GLN C C 13 177.2 0.05 . 1 . . . . . . . . 4575 1 1103 . 1 1 174 174 GLN N N 15 115.5 0.05 . 1 . . . . . . . . 4575 1 1104 . 1 1 174 174 GLN H H 1 7.96 0.02 . 1 . . . . . . . . 4575 1 1105 . 1 1 174 174 GLN CA C 13 59.1 0.05 . 1 . . . . . . . . 4575 1 1106 . 1 1 174 174 GLN HA H 1 3.80 0.02 . 1 . . . . . . . . 4575 1 1107 . 1 1 174 174 GLN CB C 13 28.4 0.05 . 1 . . . . . . . . 4575 1 1108 . 1 1 174 174 GLN HB3 H 1 2.08 0.02 . 2 . . . . . . . . 4575 1 1109 . 1 1 174 174 GLN C C 13 178.3 0.05 . 1 . . . . . . . . 4575 1 1110 . 1 1 175 175 ARG N N 15 117.4 0.05 . 1 . . . . . . . . 4575 1 1111 . 1 1 175 175 ARG H H 1 6.94 0.02 . 1 . . . . . . . . 4575 1 1112 . 1 1 175 175 ARG CA C 13 57.2 0.05 . 1 . . . . . . . . 4575 1 1113 . 1 1 175 175 ARG HA H 1 4.00 0.02 . 1 . . . . . . . . 4575 1 1114 . 1 1 175 175 ARG CB C 13 29.8 0.05 . 1 . . . . . . . . 4575 1 1115 . 1 1 175 175 ARG HB2 H 1 1.67 0.02 . 2 . . . . . . . . 4575 1 1116 . 1 1 175 175 ARG HB3 H 1 1.44 0.02 . 2 . . . . . . . . 4575 1 1117 . 1 1 175 175 ARG C C 13 178.0 0.05 . 1 . . . . . . . . 4575 1 1118 . 1 1 176 176 ILE N N 15 119.9 0.05 . 1 . . . . . . . . 4575 1 1119 . 1 1 176 176 ILE H H 1 8.46 0.02 . 1 . . . . . . . . 4575 1 1120 . 1 1 176 176 ILE CA C 13 65.7 0.05 . 1 . . . . . . . . 4575 1 1121 . 1 1 176 176 ILE HA H 1 3.62 0.02 . 1 . . . . . . . . 4575 1 1122 . 1 1 176 176 ILE CB C 13 36.8 0.05 . 1 . . . . . . . . 4575 1 1123 . 1 1 176 176 ILE HB H 1 2.04 0.02 . 1 . . . . . . . . 4575 1 1124 . 1 1 176 176 ILE C C 13 176.7 0.05 . 1 . . . . . . . . 4575 1 1125 . 1 1 177 177 ARG N N 15 120.0 0.05 . 1 . . . . . . . . 4575 1 1126 . 1 1 177 177 ARG H H 1 7.93 0.02 . 1 . . . . . . . . 4575 1 1127 . 1 1 177 177 ARG CA C 13 60.4 0.05 . 1 . . . . . . . . 4575 1 1128 . 1 1 177 177 ARG HA H 1 3.13 0.02 . 1 . . . . . . . . 4575 1 1129 . 1 1 177 177 ARG CB C 13 29.5 0.05 . 1 . . . . . . . . 4575 1 1130 . 1 1 177 177 ARG C C 13 178.2 0.05 . 1 . . . . . . . . 4575 1 1131 . 1 1 178 178 GLU N N 15 117.5 0.05 . 1 . . . . . . . . 4575 1 1132 . 1 1 178 178 GLU H H 1 7.07 0.02 . 1 . . . . . . . . 4575 1 1133 . 1 1 178 178 GLU CA C 13 59.5 0.05 . 1 . . . . . . . . 4575 1 1134 . 1 1 178 178 GLU HA H 1 3.89 0.02 . 1 . . . . . . . . 4575 1 1135 . 1 1 178 178 GLU CB C 13 29.9 0.05 . 1 . . . . . . . . 4575 1 1136 . 1 1 178 178 GLU HB2 H 1 2.01 0.02 . 2 . . . . . . . . 4575 1 1137 . 1 1 178 178 GLU C C 13 179.2 0.05 . 1 . . . . . . . . 4575 1 1138 . 1 1 179 179 LEU N N 15 118.8 0.05 . 1 . . . . . . . . 4575 1 1139 . 1 1 179 179 LEU H H 1 8.54 0.02 . 1 . . . . . . . . 4575 1 1140 . 1 1 179 179 LEU CA C 13 58.1 0.05 . 1 . . . . . . . . 4575 1 1141 . 1 1 179 179 LEU HA H 1 3.84 0.02 . 1 . . . . . . . . 4575 1 1142 . 1 1 179 179 LEU CB C 13 43.1 0.05 . 1 . . . . . . . . 4575 1 1143 . 1 1 179 179 LEU HB3 H 1 1.96 0.02 . 2 . . . . . . . . 4575 1 1144 . 1 1 179 179 LEU C C 13 180.0 0.05 . 1 . . . . . . . . 4575 1 1145 . 1 1 180 180 ALA N N 15 121.6 0.05 . 1 . . . . . . . . 4575 1 1146 . 1 1 180 180 ALA H H 1 8.32 0.02 . 1 . . . . . . . . 4575 1 1147 . 1 1 180 180 ALA CA C 13 54.9 0.05 . 1 . . . . . . . . 4575 1 1148 . 1 1 180 180 ALA HA H 1 4.06 0.02 . 1 . . . . . . . . 4575 1 1149 . 1 1 180 180 ALA HB1 H 1 1.63 0.02 . 1 . . . . . . . . 4575 1 1150 . 1 1 180 180 ALA HB2 H 1 1.63 0.02 . 1 . . . . . . . . 4575 1 1151 . 1 1 180 180 ALA HB3 H 1 1.63 0.02 . 1 . . . . . . . . 4575 1 1152 . 1 1 180 180 ALA CB C 13 18.5 0.05 . 1 . . . . . . . . 4575 1 1153 . 1 1 180 180 ALA C C 13 178.2 0.05 . 1 . . . . . . . . 4575 1 1154 . 1 1 181 181 PHE N N 15 118.0 0.05 . 1 . . . . . . . . 4575 1 1155 . 1 1 181 181 PHE H H 1 8.03 0.02 . 1 . . . . . . . . 4575 1 1156 . 1 1 181 181 PHE CA C 13 61.0 0.05 . 1 . . . . . . . . 4575 1 1157 . 1 1 181 181 PHE HA H 1 3.60 0.02 . 1 . . . . . . . . 4575 1 1158 . 1 1 181 181 PHE CB C 13 39.1 0.05 . 1 . . . . . . . . 4575 1 1159 . 1 1 181 181 PHE HB2 H 1 2.80 0.02 . 2 . . . . . . . . 4575 1 1160 . 1 1 181 181 PHE C C 13 176.8 0.05 . 1 . . . . . . . . 4575 1 1161 . 1 1 182 182 LEU N N 15 116.7 0.05 . 1 . . . . . . . . 4575 1 1162 . 1 1 182 182 LEU H H 1 8.11 0.02 . 1 . . . . . . . . 4575 1 1163 . 1 1 182 182 LEU CA C 13 56.4 0.05 . 1 . . . . . . . . 4575 1 1164 . 1 1 182 182 LEU HA H 1 3.99 0.02 . 1 . . . . . . . . 4575 1 1165 . 1 1 182 182 LEU CB C 13 43.4 0.05 . 1 . . . . . . . . 4575 1 1166 . 1 1 182 182 LEU HB2 H 1 1.46 0.02 . 2 . . . . . . . . 4575 1 1167 . 1 1 182 182 LEU HB3 H 1 1.65 0.02 . 2 . . . . . . . . 4575 1 1168 . 1 1 182 182 LEU C C 13 177.6 0.05 . 1 . . . . . . . . 4575 1 1169 . 1 1 183 183 ASN N N 15 119.7 0.05 . 1 . . . . . . . . 4575 1 1170 . 1 1 183 183 ASN H H 1 7.42 0.02 . 1 . . . . . . . . 4575 1 1171 . 1 1 183 183 ASN CA C 13 51.7 0.05 . 1 . . . . . . . . 4575 1 1172 . 1 1 183 183 ASN HA H 1 4.86 0.02 . 1 . . . . . . . . 4575 1 1173 . 1 1 183 183 ASN CB C 13 39.4 0.05 . 1 . . . . . . . . 4575 1 1174 . 1 1 183 183 ASN HB2 H 1 2.25 0.02 . 2 . . . . . . . . 4575 1 1175 . 1 1 183 183 ASN HB3 H 1 2.78 0.02 . 2 . . . . . . . . 4575 1 1176 . 1 1 183 183 ASN C C 13 172.1 0.05 . 1 . . . . . . . . 4575 1 1177 . 1 1 184 184 LYS N N 15 115.4 0.05 . 1 . . . . . . . . 4575 1 1178 . 1 1 184 184 LYS H H 1 7.19 0.02 . 1 . . . . . . . . 4575 1 1179 . 1 1 184 184 LYS CA C 13 58.3 0.05 . 1 . . . . . . . . 4575 1 1180 . 1 1 184 184 LYS HA H 1 4.06 0.02 . 1 . . . . . . . . 4575 1 1181 . 1 1 184 184 LYS CB C 13 32.5 0.05 . 1 . . . . . . . . 4575 1 1182 . 1 1 184 184 LYS HB3 H 1 1.58 0.02 . 2 . . . . . . . . 4575 1 1183 . 1 1 184 184 LYS C C 13 177.9 0.05 . 1 . . . . . . . . 4575 1 1184 . 1 1 185 185 GLY N N 15 110.0 0.05 . 1 . . . . . . . . 4575 1 1185 . 1 1 185 185 GLY H H 1 8.53 0.02 . 1 . . . . . . . . 4575 1 1186 . 1 1 185 185 GLY CA C 13 45.4 0.05 . 1 . . . . . . . . 4575 1 1187 . 1 1 185 185 GLY HA2 H 1 3.78 0.02 . 2 . . . . . . . . 4575 1 1188 . 1 1 185 185 GLY HA3 H 1 4.41 0.02 . 2 . . . . . . . . 4575 1 1189 . 1 1 185 185 GLY C C 13 174.4 0.05 . 1 . . . . . . . . 4575 1 1190 . 1 1 186 186 ILE N N 15 118.9 0.05 . 1 . . . . . . . . 4575 1 1191 . 1 1 186 186 ILE H H 1 7.75 0.02 . 1 . . . . . . . . 4575 1 1192 . 1 1 186 186 ILE CA C 13 60.6 0.05 . 1 . . . . . . . . 4575 1 1193 . 1 1 186 186 ILE HA H 1 4.35 0.02 . 1 . . . . . . . . 4575 1 1194 . 1 1 186 186 ILE CB C 13 39.2 0.05 . 1 . . . . . . . . 4575 1 1195 . 1 1 186 186 ILE HB H 1 1.85 0.02 . 1 . . . . . . . . 4575 1 1196 . 1 1 186 186 ILE C C 13 175.1 0.05 . 1 . . . . . . . . 4575 1 1197 . 1 1 187 187 GLN N N 15 127.0 0.05 . 1 . . . . . . . . 4575 1 1198 . 1 1 187 187 GLN H H 1 8.08 0.02 . 1 . . . . . . . . 4575 1 1199 . 1 1 187 187 GLN CA C 13 54.9 0.05 . 1 . . . . . . . . 4575 1 1200 . 1 1 187 187 GLN HA H 1 5.22 0.02 . 1 . . . . . . . . 4575 1 1201 . 1 1 187 187 GLN CB C 13 30.7 0.05 . 1 . . . . . . . . 4575 1 1202 . 1 1 187 187 GLN HB3 H 1 2.09 0.02 . 2 . . . . . . . . 4575 1 1203 . 1 1 187 187 GLN C C 13 175.0 0.05 . 1 . . . . . . . . 4575 1 1204 . 1 1 188 188 ILE N N 15 125.9 0.05 . 1 . . . . . . . . 4575 1 1205 . 1 1 188 188 ILE H H 1 8.97 0.02 . 1 . . . . . . . . 4575 1 1206 . 1 1 188 188 ILE CA C 13 60.4 0.05 . 1 . . . . . . . . 4575 1 1207 . 1 1 188 188 ILE HA H 1 5.47 0.02 . 1 . . . . . . . . 4575 1 1208 . 1 1 188 188 ILE CB C 13 40.3 0.05 . 1 . . . . . . . . 4575 1 1209 . 1 1 188 188 ILE HB H 1 1.73 0.02 . 1 . . . . . . . . 4575 1 1210 . 1 1 188 188 ILE C C 13 174.7 0.05 . 1 . . . . . . . . 4575 1 1211 . 1 1 189 189 THR N N 15 124.0 0.05 . 1 . . . . . . . . 4575 1 1212 . 1 1 189 189 THR H H 1 8.75 0.02 . 1 . . . . . . . . 4575 1 1213 . 1 1 189 189 THR CA C 13 61.9 0.05 . 1 . . . . . . . . 4575 1 1214 . 1 1 189 189 THR HA H 1 5.05 0.02 . 1 . . . . . . . . 4575 1 1215 . 1 1 189 189 THR CB C 13 71.9 0.05 . 1 . . . . . . . . 4575 1 1216 . 1 1 189 189 THR C C 13 171.3 0.05 . 1 . . . . . . . . 4575 1 1217 . 1 1 190 190 LEU N N 15 129.5 0.05 . 1 . . . . . . . . 4575 1 1218 . 1 1 190 190 LEU H H 1 9.21 0.02 . 1 . . . . . . . . 4575 1 1219 . 1 1 190 190 LEU CA C 13 53.1 0.05 . 1 . . . . . . . . 4575 1 1220 . 1 1 190 190 LEU HA H 1 5.68 0.02 . 1 . . . . . . . . 4575 1 1221 . 1 1 190 190 LEU CB C 13 46.4 0.05 . 1 . . . . . . . . 4575 1 1222 . 1 1 190 190 LEU C C 13 173.9 0.05 . 1 . . . . . . . . 4575 1 1223 . 1 1 191 191 ARG N N 15 124.4 0.05 . 1 . . . . . . . . 4575 1 1224 . 1 1 191 191 ARG H H 1 9.01 0.02 . 1 . . . . . . . . 4575 1 1225 . 1 1 191 191 ARG CA C 13 54.6 0.05 . 1 . . . . . . . . 4575 1 1226 . 1 1 191 191 ARG HA H 1 5.64 0.02 . 1 . . . . . . . . 4575 1 1227 . 1 1 191 191 ARG CB C 13 35.6 0.05 . 1 . . . . . . . . 4575 1 1228 . 1 1 191 191 ARG HB3 H 1 1.78 0.02 . 2 . . . . . . . . 4575 1 1229 . 1 1 191 191 ARG C C 13 173.8 0.05 . 1 . . . . . . . . 4575 1 1230 . 1 1 192 192 ASP N N 15 124.1 0.05 . 1 . . . . . . . . 4575 1 1231 . 1 1 192 192 ASP H H 1 9.59 0.02 . 1 . . . . . . . . 4575 1 1232 . 1 1 192 192 ASP CA C 13 52.8 0.05 . 1 . . . . . . . . 4575 1 1233 . 1 1 192 192 ASP HA H 1 5.29 0.02 . 1 . . . . . . . . 4575 1 1234 . 1 1 192 192 ASP CB C 13 43.1 0.05 . 1 . . . . . . . . 4575 1 1235 . 1 1 192 192 ASP HB2 H 1 2.85 0.02 . 2 . . . . . . . . 4575 1 1236 . 1 1 192 192 ASP HB3 H 1 2.97 0.02 . 2 . . . . . . . . 4575 1 1237 . 1 1 192 192 ASP C C 13 177.3 0.05 . 1 . . . . . . . . 4575 1 1238 . 1 1 193 193 GLU N N 15 125.3 0.05 . 1 . . . . . . . . 4575 1 1239 . 1 1 193 193 GLU H H 1 9.37 0.02 . 1 . . . . . . . . 4575 1 1240 . 1 1 193 193 GLU CA C 13 54.9 0.05 . 1 . . . . . . . . 4575 1 1241 . 1 1 193 193 GLU HA H 1 4.52 0.02 . 1 . . . . . . . . 4575 1 1242 . 1 1 193 193 GLU CB C 13 30.4 0.05 . 1 . . . . . . . . 4575 1 1243 . 1 1 193 193 GLU HB3 H 1 2.29 0.02 . 2 . . . . . . . . 4575 1 1244 . 1 1 193 193 GLU C C 13 176.1 0.05 . 1 . . . . . . . . 4575 1 1245 . 1 1 194 194 ARG N N 15 118.9 0.05 . 1 . . . . . . . . 4575 1 1246 . 1 1 194 194 ARG H H 1 8.29 0.02 . 1 . . . . . . . . 4575 1 1247 . 1 1 194 194 ARG CA C 13 61.0 0.05 . 1 . . . . . . . . 4575 1 1248 . 1 1 194 194 ARG HA H 1 3.67 0.02 . 1 . . . . . . . . 4575 1 1249 . 1 1 194 194 ARG CB C 13 30.9 0.05 . 1 . . . . . . . . 4575 1 1250 . 1 1 194 194 ARG C C 13 176.8 0.05 . 1 . . . . . . . . 4575 1 1251 . 1 1 195 195 ASP N N 15 117.3 0.05 . 1 . . . . . . . . 4575 1 1252 . 1 1 195 195 ASP H H 1 8.38 0.02 . 1 . . . . . . . . 4575 1 1253 . 1 1 195 195 ASP CA C 13 52.3 0.05 . 1 . . . . . . . . 4575 1 1254 . 1 1 195 195 ASP HA H 1 4.75 0.02 . 1 . . . . . . . . 4575 1 1255 . 1 1 195 195 ASP CB C 13 41.6 0.05 . 1 . . . . . . . . 4575 1 1256 . 1 1 195 195 ASP HB2 H 1 2.75 0.02 . 2 . . . . . . . . 4575 1 1257 . 1 1 195 195 ASP C C 13 176.9 0.05 . 1 . . . . . . . . 4575 1 1258 . 1 1 196 196 GLU N N 15 123.3 0.05 . 1 . . . . . . . . 4575 1 1259 . 1 1 196 196 GLU H H 1 8.81 0.02 . 1 . . . . . . . . 4575 1 1260 . 1 1 196 196 GLU CA C 13 59.1 0.05 . 1 . . . . . . . . 4575 1 1261 . 1 1 196 196 GLU HA H 1 3.84 0.02 . 1 . . . . . . . . 4575 1 1262 . 1 1 196 196 GLU CB C 13 29.6 0.05 . 1 . . . . . . . . 4575 1 1263 . 1 1 196 196 GLU HB3 H 1 2.03 0.02 . 2 . . . . . . . . 4575 1 1264 . 1 1 196 196 GLU C C 13 177.4 0.05 . 1 . . . . . . . . 4575 1 1265 . 1 1 197 197 GLU N N 15 116.2 0.05 . 1 . . . . . . . . 4575 1 1266 . 1 1 197 197 GLU H H 1 8.09 0.02 . 1 . . . . . . . . 4575 1 1267 . 1 1 197 197 GLU CA C 13 56.8 0.05 . 1 . . . . . . . . 4575 1 1268 . 1 1 197 197 GLU HA H 1 4.27 0.02 . 1 . . . . . . . . 4575 1 1269 . 1 1 197 197 GLU CB C 13 30.4 0.05 . 1 . . . . . . . . 4575 1 1270 . 1 1 197 197 GLU HB2 H 1 1.90 0.02 . 2 . . . . . . . . 4575 1 1271 . 1 1 197 197 GLU HB3 H 1 2.12 0.02 . 2 . . . . . . . . 4575 1 1272 . 1 1 197 197 GLU C C 13 176.2 0.05 . 1 . . . . . . . . 4575 1 1273 . 1 1 198 198 ASN N N 15 119.5 0.05 . 1 . . . . . . . . 4575 1 1274 . 1 1 198 198 ASN H H 1 7.75 0.02 . 1 . . . . . . . . 4575 1 1275 . 1 1 198 198 ASN CA C 13 52.3 0.05 . 1 . . . . . . . . 4575 1 1276 . 1 1 198 198 ASN HA H 1 4.83 0.02 . 1 . . . . . . . . 4575 1 1277 . 1 1 198 198 ASN CB C 13 40.1 0.05 . 1 . . . . . . . . 4575 1 1278 . 1 1 198 198 ASN HB2 H 1 2.31 0.02 . 2 . . . . . . . . 4575 1 1279 . 1 1 198 198 ASN HB3 H 1 2.53 0.02 . 2 . . . . . . . . 4575 1 1280 . 1 1 198 198 ASN C C 13 173.7 0.05 . 1 . . . . . . . . 4575 1 1281 . 1 1 199 199 VAL N N 15 124.6 0.05 . 1 . . . . . . . . 4575 1 1282 . 1 1 199 199 VAL H H 1 8.34 0.02 . 1 . . . . . . . . 4575 1 1283 . 1 1 199 199 VAL CA C 13 64.3 0.05 . 1 . . . . . . . . 4575 1 1284 . 1 1 199 199 VAL HA H 1 3.96 0.02 . 1 . . . . . . . . 4575 1 1285 . 1 1 199 199 VAL CB C 13 32.3 0.05 . 1 . . . . . . . . 4575 1 1286 . 1 1 199 199 VAL HB H 1 1.89 0.02 . 1 . . . . . . . . 4575 1 1287 . 1 1 199 199 VAL C C 13 176.2 0.05 . 1 . . . . . . . . 4575 1 1288 . 1 1 200 200 ARG N N 15 128.4 0.05 . 1 . . . . . . . . 4575 1 1289 . 1 1 200 200 ARG H H 1 7.60 0.02 . 1 . . . . . . . . 4575 1 1290 . 1 1 200 200 ARG CA C 13 55.0 0.05 . 1 . . . . . . . . 4575 1 1291 . 1 1 200 200 ARG HA H 1 4.64 0.02 . 1 . . . . . . . . 4575 1 1292 . 1 1 200 200 ARG CB C 13 33.8 0.05 . 1 . . . . . . . . 4575 1 1293 . 1 1 200 200 ARG HB2 H 1 1.42 0.02 . 2 . . . . . . . . 4575 1 1294 . 1 1 200 200 ARG HB3 H 1 1.53 0.02 . 2 . . . . . . . . 4575 1 1295 . 1 1 200 200 ARG C C 13 173.9 0.05 . 1 . . . . . . . . 4575 1 1296 . 1 1 201 201 GLU N N 15 124.3 0.05 . 1 . . . . . . . . 4575 1 1297 . 1 1 201 201 GLU H H 1 8.42 0.02 . 1 . . . . . . . . 4575 1 1298 . 1 1 201 201 GLU CA C 13 55.5 0.05 . 1 . . . . . . . . 4575 1 1299 . 1 1 201 201 GLU HA H 1 5.64 0.02 . 1 . . . . . . . . 4575 1 1300 . 1 1 201 201 GLU CB C 13 34.4 0.05 . 1 . . . . . . . . 4575 1 1301 . 1 1 201 201 GLU HB3 H 1 1.88 0.02 . 2 . . . . . . . . 4575 1 1302 . 1 1 201 201 GLU C C 13 174.4 0.05 . 1 . . . . . . . . 4575 1 1303 . 1 1 202 202 ASP N N 15 124.6 0.05 . 1 . . . . . . . . 4575 1 1304 . 1 1 202 202 ASP H H 1 9.25 0.02 . 1 . . . . . . . . 4575 1 1305 . 1 1 202 202 ASP CA C 13 54.5 0.05 . 1 . . . . . . . . 4575 1 1306 . 1 1 202 202 ASP HA H 1 4.90 0.02 . 1 . . . . . . . . 4575 1 1307 . 1 1 202 202 ASP CB C 13 47.3 0.05 . 1 . . . . . . . . 4575 1 1308 . 1 1 202 202 ASP HB3 H 1 2.43 0.02 . 2 . . . . . . . . 4575 1 1309 . 1 1 202 202 ASP C C 13 173.5 0.05 . 1 . . . . . . . . 4575 1 1310 . 1 1 203 203 SER N N 15 114.4 0.05 . 1 . . . . . . . . 4575 1 1311 . 1 1 203 203 SER H H 1 8.13 0.02 . 1 . . . . . . . . 4575 1 1312 . 1 1 203 203 SER CA C 13 57.1 0.05 . 1 . . . . . . . . 4575 1 1313 . 1 1 203 203 SER HA H 1 5.11 0.02 . 1 . . . . . . . . 4575 1 1314 . 1 1 203 203 SER CB C 13 65.3 0.05 . 1 . . . . . . . . 4575 1 1315 . 1 1 203 203 SER HB3 H 1 3.53 0.02 . 2 . . . . . . . . 4575 1 1316 . 1 1 203 203 SER C C 13 173.0 0.05 . 1 . . . . . . . . 4575 1 1317 . 1 1 204 204 TYR N N 15 123.2 0.05 . 1 . . . . . . . . 4575 1 1318 . 1 1 204 204 TYR H H 1 8.89 0.02 . 1 . . . . . . . . 4575 1 1319 . 1 1 204 204 TYR CA C 13 57.4 0.05 . 1 . . . . . . . . 4575 1 1320 . 1 1 204 204 TYR HA H 1 4.68 0.02 . 1 . . . . . . . . 4575 1 1321 . 1 1 204 204 TYR CB C 13 42.7 0.05 . 1 . . . . . . . . 4575 1 1322 . 1 1 204 204 TYR C C 13 174.3 0.05 . 1 . . . . . . . . 4575 1 1323 . 1 1 205 205 HIS N N 15 119.8 0.05 . 1 . . . . . . . . 4575 1 1324 . 1 1 205 205 HIS H H 1 8.11 0.02 . 1 . . . . . . . . 4575 1 1325 . 1 1 205 205 HIS CA C 13 55.9 0.05 . 1 . . . . . . . . 4575 1 1326 . 1 1 205 205 HIS HA H 1 4.83 0.02 . 1 . . . . . . . . 4575 1 1327 . 1 1 205 205 HIS CB C 13 31.4 0.05 . 1 . . . . . . . . 4575 1 1328 . 1 1 205 205 HIS HB3 H 1 2.93 0.02 . 2 . . . . . . . . 4575 1 1329 . 1 1 205 205 HIS C C 13 172.6 0.05 . 1 . . . . . . . . 4575 1 1330 . 1 1 206 206 TYR N N 15 128.0 0.05 . 1 . . . . . . . . 4575 1 1331 . 1 1 206 206 TYR H H 1 9.71 0.02 . 1 . . . . . . . . 4575 1 1332 . 1 1 206 206 TYR CA C 13 57.8 0.05 . 1 . . . . . . . . 4575 1 1333 . 1 1 206 206 TYR HA H 1 4.55 0.02 . 1 . . . . . . . . 4575 1 1334 . 1 1 206 206 TYR CB C 13 40.3 0.05 . 1 . . . . . . . . 4575 1 1335 . 1 1 206 206 TYR HB2 H 1 2.63 0.02 . 2 . . . . . . . . 4575 1 1336 . 1 1 206 206 TYR HB3 H 1 3.05 0.02 . 2 . . . . . . . . 4575 1 1337 . 1 1 206 206 TYR C C 13 174.8 0.05 . 1 . . . . . . . . 4575 1 1338 . 1 1 207 207 GLU N N 15 121.0 0.05 . 1 . . . . . . . . 4575 1 1339 . 1 1 207 207 GLU H H 1 8.43 0.02 . 1 . . . . . . . . 4575 1 1340 . 1 1 207 207 GLU CA C 13 56.5 0.05 . 1 . . . . . . . . 4575 1 1341 . 1 1 207 207 GLU HA H 1 4.21 0.02 . 1 . . . . . . . . 4575 1 1342 . 1 1 207 207 GLU CB C 13 31.4 0.05 . 1 . . . . . . . . 4575 1 1343 . 1 1 207 207 GLU HB2 H 1 1.89 0.02 . 2 . . . . . . . . 4575 1 1344 . 1 1 207 207 GLU HB3 H 1 2.00 0.02 . 2 . . . . . . . . 4575 1 1345 . 1 1 207 207 GLU C C 13 176.9 0.05 . 1 . . . . . . . . 4575 1 1346 . 1 1 208 208 GLY N N 15 109.1 0.05 . 1 . . . . . . . . 4575 1 1347 . 1 1 208 208 GLY H H 1 8.31 0.02 . 1 . . . . . . . . 4575 1 1348 . 1 1 208 208 GLY CA C 13 45.3 0.05 . 1 . . . . . . . . 4575 1 1349 . 1 1 208 208 GLY HA2 H 1 3.93 0.02 . 2 . . . . . . . . 4575 1 1350 . 1 1 208 208 GLY HA3 H 1 3.78 0.02 . 2 . . . . . . . . 4575 1 1351 . 1 1 208 208 GLY C C 13 174.8 0.05 . 1 . . . . . . . . 4575 1 1352 . 1 1 209 209 GLY N N 15 108.2 0.05 . 1 . . . . . . . . 4575 1 1353 . 1 1 209 209 GLY H H 1 8.22 0.02 . 1 . . . . . . . . 4575 1 1354 . 1 1 209 209 GLY CA C 13 45.5 0.05 . 1 . . . . . . . . 4575 1 1355 . 1 1 209 209 GLY HA2 H 1 3.94 0.02 . 2 . . . . . . . . 4575 1 1356 . 1 1 209 209 GLY C C 13 174.1 0.05 . 1 . . . . . . . . 4575 1 1357 . 1 1 210 210 ILE N N 15 120.0 0.05 . 1 . . . . . . . . 4575 1 1358 . 1 1 210 210 ILE H H 1 7.97 0.02 . 1 . . . . . . . . 4575 1 1359 . 1 1 210 210 ILE CA C 13 61.4 0.05 . 1 . . . . . . . . 4575 1 1360 . 1 1 210 210 ILE HA H 1 4.16 0.02 . 1 . . . . . . . . 4575 1 1361 . 1 1 210 210 ILE CB C 13 38.9 0.05 . 1 . . . . . . . . 4575 1 1362 . 1 1 210 210 ILE HB H 1 1.85 0.02 . 1 . . . . . . . . 4575 1 1363 . 1 1 210 210 ILE C C 13 175.5 0.05 . 1 . . . . . . . . 4575 1 1364 . 1 1 211 211 LYS N N 15 130.0 0.05 . 1 . . . . . . . . 4575 1 1365 . 1 1 211 211 LYS H H 1 7.88 0.02 . 1 . . . . . . . . 4575 1 1366 . 1 1 211 211 LYS CA C 13 57.8 0.05 . 1 . . . . . . . . 4575 1 1367 . 1 1 211 211 LYS CB C 13 34.0 0.05 . 1 . . . . . . . . 4575 1 stop_ save_