data_4102 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4102 _Entry.Title ; 1H, 13C and 15N NMR Backbone Assignments of 25.5 KDa Metallo-beta-lactamase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-01-28 _Entry.Accession_date 1998-02-02 _Entry.Last_release_date 1998-10-09 _Entry.Original_release_date 1998-10-09 _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 ; The data reported here describes 1H/13C/15N resonance assignments for the mature form of the antibiotic resistant metallo-beta-lactamase from Bacteroides fragilis (residues 18-249) ; _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 Sergio Scrofani . D.B. . 4102 2 Peter Wright . E. . 4102 3 Jane Dyson . H. . 4102 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4102 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 657 4102 '15N chemical shifts' 213 4102 '1H chemical shifts' 435 4102 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 . . 1998-10-09 1998-01-28 original author . 4102 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4102 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98399499 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Scrofani, S. D.B., Wright, P. E., and Dyson, J. H., "1H, 13C and 15N NMR Backbone Assignments of 25.5 kDa Metallo-b-lactamase from Bacteroides fragilis," J. Biomol. NMR 12, 201-202 (1998). ; _Citation.Title ; 1H, 13C and 15N NMR Backbone Assignments of 25.5 kDa Metallo-b-lactamase from Bacteroides fragilis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _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 201 _Citation.Page_last 202 _Citation.Year 1998 _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 Sergio Scrofani . D.B. . 4102 1 2 Peter Wright . E. . 4102 1 3 Jane Dyson . H. . 4102 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Antibiotic Resistance' 4102 1 'cocatalytic zinc' 4102 1 enzymatic 4102 1 metallo-beta-lactamase 4102 1 metalloprotein 4102 1 NMR 4102 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CcrA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CcrA _Assembly.Entry_ID 4102 _Assembly.ID 1 _Assembly.Name metallo-beta-lactamase _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; Metallo-beta-lactamase hydrolyzes beta-lactam based antibiotics (such as penicillins), and is the major source of antibiotic resistance in the human pathogen, Bacteroides fragilis. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4102 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 CcrA 1 $CcrA . . . native . . . . . 4102 1 2 Zn1 2 $entity_ZN . . . native . . . . . 4102 1 3 Zn2 2 $entity_ZN . . . native . . . . . 4102 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 . single . . . . . 82 82 NE2 . . . . . 82 82 Zn1 . . . . . . . . . . 4102 1 2 . single . . . . . 84 84 ND1 . . . . . 84 84 Zn1 . . . . . . . . . . 4102 1 3 . single . . . . . 145 145 NE2 . . . . . 145 145 Zn1 . . . . . . . . . . 4102 1 4 . single . . . . . 86 86 OD2 . . . . . 86 86 Zn2 . . . . . . . . . . 4102 1 5 . single . . . . . 164 164 SG . . . . . 164 164 Zn2 . . . . . . . . . . 4102 1 6 . single . . . . . 206 206 NE2 . . . . . 206 206 Zn2 . . . . . . . . . . 4102 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CcrA abbreviation 4102 1 metallo-beta-lactamase system 4102 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'hydrolysis of beta-lactam antibiotics' 4102 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CcrA _Entity.Sf_category entity _Entity.Sf_framecode CcrA _Entity.Entry_ID 4102 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name metallo-beta-lactamase _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 ; AQKSVKISDDISITQLSDKV YTYVSLAEIEGWGMVPSNGM IVINNHQAALLDTPINDAQT EMLVNWVTDSLHAKVTTFIP DHWHGDCLGGLGYLQRKGVQ SYANQMTIDLAKEKGLPVPE HGFTDSLTVSLDGMPLQCYY LGGGHATDNIVVWLPTENIL FGGCMLKDNQATSIGNISDA DVTAWPKTLDKVKAKFPSAR YVVPGHGDYGGTELIEHTKQ IVNQYIESTSKP ; _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 232 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 25500 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1A7T . "Metallo-Beta-Lactamase With Mes" . . . . . 100.00 232 98.28 99.57 2.91e-167 . . . . 4102 1 2 no PDB 1A8T . "Metallo-Beta-Lactamase In Complex With L-159,061" . . . . . 100.00 232 98.28 99.57 2.91e-167 . . . . 4102 1 3 no PDB 1HLK . "Metallo-Beta-Lactamase From Bacteroides Fragilis In Complex With A Tricyclic Inhibitor" . . . . . 97.84 227 99.12 100.00 1.90e-164 . . . . 4102 1 4 no PDB 1KR3 . "Crystal Structure Of The Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) In Complex With The Tricyclic Inhibitor Sb-236" . . . . . 100.00 232 99.14 100.00 1.37e-168 . . . . 4102 1 5 no PDB 1ZNB . Metallo-Beta-Lactamase . . . . . 100.00 232 97.84 99.14 3.03e-166 . . . . 4102 1 6 no PDB 2BMI . Metallo-Beta-Lactamase . . . . . 100.00 232 99.14 100.00 1.37e-168 . . . . 4102 1 7 no PDB 2ZNB . "Metallo-Beta-Lactamase (Cadmium-Bound Form)" . . . . . 100.00 232 97.84 99.14 3.03e-166 . . . . 4102 1 8 no PDB 3ZNB . "Metallo-Beta-Lactamase (Zn, Hg-Bound Form)" . . . . . 100.00 232 97.84 99.14 3.03e-166 . . . . 4102 1 9 no PDB 4ZNB . "Metallo-Beta-Lactamase (C181s Mutant)" . . . . . 100.00 232 97.41 98.71 3.75e-165 . . . . 4102 1 10 no DBJ BAC06841 . "metallo-beta-lactamase [Bacteroides fragilis]" . . . . . 100.00 249 97.84 99.14 1.33e-166 . . . . 4102 1 11 no DBJ BAC06842 . "metallo-beta-lactamase [Bacteroides fragilis]" . . . . . 100.00 249 97.84 99.14 1.33e-166 . . . . 4102 1 12 no DBJ BAC06843 . "metallo-beta-lactamase [Bacteroides fragilis]" . . . . . 100.00 249 97.41 98.71 1.46e-165 . . . . 4102 1 13 no DBJ BAC06844 . "metallo-beta-lactamase [Bacteroides fragilis]" . . . . . 100.00 249 97.84 99.14 1.33e-166 . . . . 4102 1 14 no DBJ BAC06845 . "metallo-beta-lactamase [Bacteroides fragilis]" . . . . . 100.00 249 97.41 99.14 5.52e-166 . . . . 4102 1 15 no EMBL CAH41960 . "metallo-betalactamase [Bacteroides fragilis]" . . . . . 100.00 249 97.84 99.14 1.33e-166 . . . . 4102 1 16 no EMBL CAQ87572 . "CFIA protein [Bacteroides fragilis]" . . . . . 100.00 249 97.41 99.14 5.52e-166 . . . . 4102 1 17 no EMBL CAQ87573 . "CFIA protein [Bacteroides fragilis]" . . . . . 100.00 244 99.14 100.00 8.00e-169 . . . . 4102 1 18 no EMBL CAQ87574 . "CFIA protein [Bacteroides fragilis]" . . . . . 100.00 249 99.14 100.00 6.12e-169 . . . . 4102 1 19 no EMBL CAQ87575 . "CFIA protein [Bacteroides fragilis]" . . . . . 80.17 203 98.39 99.46 1.40e-131 . . . . 4102 1 20 no GB AAA22904 . "beta-lactamase [Bacteroides fragilis]" . . . . . 100.00 249 99.14 100.00 6.12e-169 . . . . 4102 1 21 no GB AAA22907 . "imipenem-cefoxitin-hydrolyzing enzyme precursor [Bacteroides fragilis]" . . . . . 100.00 249 99.14 100.00 6.12e-169 . . . . 4102 1 22 no GB AAM93063 . "beta-lactamase [Bacteroides fragilis]" . . . . . 100.00 249 98.28 99.57 3.01e-167 . . . . 4102 1 23 no GB AAR04097 . "metallo-beta-lactamase [Bacteroides fragilis]" . . . . . 100.00 249 96.98 99.14 1.51e-165 . . . . 4102 1 24 no GB AAR04099 . "metallo-beta-lactamase [Bacteroides fragilis]" . . . . . 100.00 249 97.41 99.14 9.85e-166 . . . . 4102 1 25 no REF WP_005780969 . "subclass B1 metallo-beta-lactamase CfiA14 [Bacteroides fragilis]" . . . . . 100.00 249 98.28 99.57 3.01e-167 . . . . 4102 1 26 no REF WP_005808062 . "subclass B1 metallo-beta-lactamase CcrA [Bacteroides fragilis]" . . . . . 100.00 249 99.14 100.00 6.12e-169 . . . . 4102 1 27 no REF WP_005821510 . "subclass B1 metallo-beta-lactamase CfiA4 [Bacteroides fragilis]" . . . . . 100.00 249 97.41 99.14 5.52e-166 . . . . 4102 1 28 no REF WP_015083750 . "subclass B1 metallo-beta-lactamase CfiA2 [Bacteroides fragilis]" . . . . . 100.00 249 97.84 99.14 1.33e-166 . . . . 4102 1 29 no REF WP_032536010 . "MULTISPECIES: CcrA family subclass B1 metallo-beta-lactamase [Bacteroides]" . . . . . 100.00 249 98.71 100.00 3.19e-168 . . . . 4102 1 30 no SP P25910 . "RecName: Full=Beta-lactamase type II; AltName: Full=Cephalosporinase; AltName: Full=Imipenem-cefoxitin hydrolyzing enzyme; AltN" . . . . . 100.00 249 99.14 100.00 6.12e-169 . . . . 4102 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CcrA abbreviation 4102 1 metallo-beta-lactamase common 4102 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 18 ALA . 4102 1 2 19 GLN . 4102 1 3 20 LYS . 4102 1 4 21 SER . 4102 1 5 22 VAL . 4102 1 6 23 LYS . 4102 1 7 24 ILE . 4102 1 8 25 SER . 4102 1 9 26 ASP . 4102 1 10 27 ASP . 4102 1 11 28 ILE . 4102 1 12 29 SER . 4102 1 13 30 ILE . 4102 1 14 31 THR . 4102 1 15 32 GLN . 4102 1 16 33 LEU . 4102 1 17 34 SER . 4102 1 18 35 ASP . 4102 1 19 36 LYS . 4102 1 20 37 VAL . 4102 1 21 38 TYR . 4102 1 22 39 THR . 4102 1 23 40 TYR . 4102 1 24 41 VAL . 4102 1 25 42 SER . 4102 1 26 43 LEU . 4102 1 27 44 ALA . 4102 1 28 45 GLU . 4102 1 29 46 ILE . 4102 1 30 47 GLU . 4102 1 31 48 GLY . 4102 1 32 49 TRP . 4102 1 33 50 GLY . 4102 1 34 51 MET . 4102 1 35 52 VAL . 4102 1 36 53 PRO . 4102 1 37 54 SER . 4102 1 38 55 ASN . 4102 1 39 56 GLY . 4102 1 40 57 MET . 4102 1 41 58 ILE . 4102 1 42 59 VAL . 4102 1 43 60 ILE . 4102 1 44 61 ASN . 4102 1 45 62 ASN . 4102 1 46 63 HIS . 4102 1 47 64 GLN . 4102 1 48 65 ALA . 4102 1 49 66 ALA . 4102 1 50 67 LEU . 4102 1 51 68 LEU . 4102 1 52 69 ASP . 4102 1 53 70 THR . 4102 1 54 71 PRO . 4102 1 55 72 ILE . 4102 1 56 73 ASN . 4102 1 57 74 ASP . 4102 1 58 75 ALA . 4102 1 59 76 GLN . 4102 1 60 77 THR . 4102 1 61 78 GLU . 4102 1 62 79 MET . 4102 1 63 80 LEU . 4102 1 64 81 VAL . 4102 1 65 82 ASN . 4102 1 66 83 TRP . 4102 1 67 84 VAL . 4102 1 68 85 THR . 4102 1 69 86 ASP . 4102 1 70 87 SER . 4102 1 71 88 LEU . 4102 1 72 89 HIS . 4102 1 73 90 ALA . 4102 1 74 91 LYS . 4102 1 75 92 VAL . 4102 1 76 93 THR . 4102 1 77 94 THR . 4102 1 78 95 PHE . 4102 1 79 96 ILE . 4102 1 80 97 PRO . 4102 1 81 98 ASP . 4102 1 82 99 HIS . 4102 1 83 100 TRP . 4102 1 84 101 HIS . 4102 1 85 102 GLY . 4102 1 86 103 ASP . 4102 1 87 104 CYS . 4102 1 88 105 LEU . 4102 1 89 106 GLY . 4102 1 90 107 GLY . 4102 1 91 108 LEU . 4102 1 92 109 GLY . 4102 1 93 110 TYR . 4102 1 94 111 LEU . 4102 1 95 112 GLN . 4102 1 96 113 ARG . 4102 1 97 114 LYS . 4102 1 98 115 GLY . 4102 1 99 116 VAL . 4102 1 100 117 GLN . 4102 1 101 118 SER . 4102 1 102 119 TYR . 4102 1 103 120 ALA . 4102 1 104 121 ASN . 4102 1 105 122 GLN . 4102 1 106 123 MET . 4102 1 107 124 THR . 4102 1 108 125 ILE . 4102 1 109 126 ASP . 4102 1 110 127 LEU . 4102 1 111 128 ALA . 4102 1 112 129 LYS . 4102 1 113 130 GLU . 4102 1 114 131 LYS . 4102 1 115 132 GLY . 4102 1 116 133 LEU . 4102 1 117 134 PRO . 4102 1 118 135 VAL . 4102 1 119 136 PRO . 4102 1 120 137 GLU . 4102 1 121 138 HIS . 4102 1 122 139 GLY . 4102 1 123 140 PHE . 4102 1 124 141 THR . 4102 1 125 142 ASP . 4102 1 126 143 SER . 4102 1 127 144 LEU . 4102 1 128 145 THR . 4102 1 129 146 VAL . 4102 1 130 147 SER . 4102 1 131 148 LEU . 4102 1 132 149 ASP . 4102 1 133 150 GLY . 4102 1 134 151 MET . 4102 1 135 152 PRO . 4102 1 136 153 LEU . 4102 1 137 154 GLN . 4102 1 138 155 CYS . 4102 1 139 156 TYR . 4102 1 140 157 TYR . 4102 1 141 158 LEU . 4102 1 142 159 GLY . 4102 1 143 160 GLY . 4102 1 144 161 GLY . 4102 1 145 162 HIS . 4102 1 146 163 ALA . 4102 1 147 164 THR . 4102 1 148 165 ASP . 4102 1 149 166 ASN . 4102 1 150 167 ILE . 4102 1 151 168 VAL . 4102 1 152 169 VAL . 4102 1 153 170 TRP . 4102 1 154 171 LEU . 4102 1 155 172 PRO . 4102 1 156 173 THR . 4102 1 157 174 GLU . 4102 1 158 175 ASN . 4102 1 159 176 ILE . 4102 1 160 177 LEU . 4102 1 161 178 PHE . 4102 1 162 179 GLY . 4102 1 163 180 GLY . 4102 1 164 181 CYS . 4102 1 165 182 MET . 4102 1 166 183 LEU . 4102 1 167 184 LYS . 4102 1 168 185 ASP . 4102 1 169 186 ASN . 4102 1 170 187 GLN . 4102 1 171 188 ALA . 4102 1 172 189 THR . 4102 1 173 190 SER . 4102 1 174 191 ILE . 4102 1 175 192 GLY . 4102 1 176 193 ASN . 4102 1 177 194 ILE . 4102 1 178 195 SER . 4102 1 179 196 ASP . 4102 1 180 197 ALA . 4102 1 181 198 ASP . 4102 1 182 199 VAL . 4102 1 183 200 THR . 4102 1 184 201 ALA . 4102 1 185 202 TRP . 4102 1 186 203 PRO . 4102 1 187 204 LYS . 4102 1 188 205 THR . 4102 1 189 206 LEU . 4102 1 190 207 ASP . 4102 1 191 208 LYS . 4102 1 192 209 VAL . 4102 1 193 210 LYS . 4102 1 194 211 ALA . 4102 1 195 212 LYS . 4102 1 196 213 PHE . 4102 1 197 214 PRO . 4102 1 198 215 SER . 4102 1 199 216 ALA . 4102 1 200 217 ARG . 4102 1 201 218 TYR . 4102 1 202 219 VAL . 4102 1 203 220 VAL . 4102 1 204 221 PRO . 4102 1 205 222 GLY . 4102 1 206 223 HIS . 4102 1 207 224 GLY . 4102 1 208 225 ASP . 4102 1 209 226 TYR . 4102 1 210 227 GLY . 4102 1 211 228 GLY . 4102 1 212 229 THR . 4102 1 213 230 GLU . 4102 1 214 231 LEU . 4102 1 215 232 ILE . 4102 1 216 233 GLU . 4102 1 217 234 HIS . 4102 1 218 235 THR . 4102 1 219 236 LYS . 4102 1 220 237 GLN . 4102 1 221 238 ILE . 4102 1 222 239 VAL . 4102 1 223 240 ASN . 4102 1 224 241 GLN . 4102 1 225 242 TYR . 4102 1 226 243 ILE . 4102 1 227 244 GLU . 4102 1 228 245 SER . 4102 1 229 246 THR . 4102 1 230 247 SER . 4102 1 231 248 LYS . 4102 1 232 249 PRO . 4102 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 4102 1 . GLN 2 2 4102 1 . LYS 3 3 4102 1 . SER 4 4 4102 1 . VAL 5 5 4102 1 . LYS 6 6 4102 1 . ILE 7 7 4102 1 . SER 8 8 4102 1 . ASP 9 9 4102 1 . ASP 10 10 4102 1 . ILE 11 11 4102 1 . SER 12 12 4102 1 . ILE 13 13 4102 1 . THR 14 14 4102 1 . GLN 15 15 4102 1 . LEU 16 16 4102 1 . SER 17 17 4102 1 . ASP 18 18 4102 1 . LYS 19 19 4102 1 . VAL 20 20 4102 1 . TYR 21 21 4102 1 . THR 22 22 4102 1 . TYR 23 23 4102 1 . VAL 24 24 4102 1 . SER 25 25 4102 1 . LEU 26 26 4102 1 . ALA 27 27 4102 1 . GLU 28 28 4102 1 . ILE 29 29 4102 1 . GLU 30 30 4102 1 . GLY 31 31 4102 1 . TRP 32 32 4102 1 . GLY 33 33 4102 1 . MET 34 34 4102 1 . VAL 35 35 4102 1 . PRO 36 36 4102 1 . SER 37 37 4102 1 . ASN 38 38 4102 1 . GLY 39 39 4102 1 . MET 40 40 4102 1 . ILE 41 41 4102 1 . VAL 42 42 4102 1 . ILE 43 43 4102 1 . ASN 44 44 4102 1 . ASN 45 45 4102 1 . HIS 46 46 4102 1 . GLN 47 47 4102 1 . ALA 48 48 4102 1 . ALA 49 49 4102 1 . LEU 50 50 4102 1 . LEU 51 51 4102 1 . ASP 52 52 4102 1 . THR 53 53 4102 1 . PRO 54 54 4102 1 . ILE 55 55 4102 1 . ASN 56 56 4102 1 . ASP 57 57 4102 1 . ALA 58 58 4102 1 . GLN 59 59 4102 1 . THR 60 60 4102 1 . GLU 61 61 4102 1 . MET 62 62 4102 1 . LEU 63 63 4102 1 . VAL 64 64 4102 1 . ASN 65 65 4102 1 . TRP 66 66 4102 1 . VAL 67 67 4102 1 . THR 68 68 4102 1 . ASP 69 69 4102 1 . SER 70 70 4102 1 . LEU 71 71 4102 1 . HIS 72 72 4102 1 . ALA 73 73 4102 1 . LYS 74 74 4102 1 . VAL 75 75 4102 1 . THR 76 76 4102 1 . THR 77 77 4102 1 . PHE 78 78 4102 1 . ILE 79 79 4102 1 . PRO 80 80 4102 1 . ASP 81 81 4102 1 . HIS 82 82 4102 1 . TRP 83 83 4102 1 . HIS 84 84 4102 1 . GLY 85 85 4102 1 . ASP 86 86 4102 1 . CYS 87 87 4102 1 . LEU 88 88 4102 1 . GLY 89 89 4102 1 . GLY 90 90 4102 1 . LEU 91 91 4102 1 . GLY 92 92 4102 1 . TYR 93 93 4102 1 . LEU 94 94 4102 1 . GLN 95 95 4102 1 . ARG 96 96 4102 1 . LYS 97 97 4102 1 . GLY 98 98 4102 1 . VAL 99 99 4102 1 . GLN 100 100 4102 1 . SER 101 101 4102 1 . TYR 102 102 4102 1 . ALA 103 103 4102 1 . ASN 104 104 4102 1 . GLN 105 105 4102 1 . MET 106 106 4102 1 . THR 107 107 4102 1 . ILE 108 108 4102 1 . ASP 109 109 4102 1 . LEU 110 110 4102 1 . ALA 111 111 4102 1 . LYS 112 112 4102 1 . GLU 113 113 4102 1 . LYS 114 114 4102 1 . GLY 115 115 4102 1 . LEU 116 116 4102 1 . PRO 117 117 4102 1 . VAL 118 118 4102 1 . PRO 119 119 4102 1 . GLU 120 120 4102 1 . HIS 121 121 4102 1 . GLY 122 122 4102 1 . PHE 123 123 4102 1 . THR 124 124 4102 1 . ASP 125 125 4102 1 . SER 126 126 4102 1 . LEU 127 127 4102 1 . THR 128 128 4102 1 . VAL 129 129 4102 1 . SER 130 130 4102 1 . LEU 131 131 4102 1 . ASP 132 132 4102 1 . GLY 133 133 4102 1 . MET 134 134 4102 1 . PRO 135 135 4102 1 . LEU 136 136 4102 1 . GLN 137 137 4102 1 . CYS 138 138 4102 1 . TYR 139 139 4102 1 . TYR 140 140 4102 1 . LEU 141 141 4102 1 . GLY 142 142 4102 1 . GLY 143 143 4102 1 . GLY 144 144 4102 1 . HIS 145 145 4102 1 . ALA 146 146 4102 1 . THR 147 147 4102 1 . ASP 148 148 4102 1 . ASN 149 149 4102 1 . ILE 150 150 4102 1 . VAL 151 151 4102 1 . VAL 152 152 4102 1 . TRP 153 153 4102 1 . LEU 154 154 4102 1 . PRO 155 155 4102 1 . THR 156 156 4102 1 . GLU 157 157 4102 1 . ASN 158 158 4102 1 . ILE 159 159 4102 1 . LEU 160 160 4102 1 . PHE 161 161 4102 1 . GLY 162 162 4102 1 . GLY 163 163 4102 1 . CYS 164 164 4102 1 . MET 165 165 4102 1 . LEU 166 166 4102 1 . LYS 167 167 4102 1 . ASP 168 168 4102 1 . ASN 169 169 4102 1 . GLN 170 170 4102 1 . ALA 171 171 4102 1 . THR 172 172 4102 1 . SER 173 173 4102 1 . ILE 174 174 4102 1 . GLY 175 175 4102 1 . ASN 176 176 4102 1 . ILE 177 177 4102 1 . SER 178 178 4102 1 . ASP 179 179 4102 1 . ALA 180 180 4102 1 . ASP 181 181 4102 1 . VAL 182 182 4102 1 . THR 183 183 4102 1 . ALA 184 184 4102 1 . TRP 185 185 4102 1 . PRO 186 186 4102 1 . LYS 187 187 4102 1 . THR 188 188 4102 1 . LEU 189 189 4102 1 . ASP 190 190 4102 1 . LYS 191 191 4102 1 . VAL 192 192 4102 1 . LYS 193 193 4102 1 . ALA 194 194 4102 1 . LYS 195 195 4102 1 . PHE 196 196 4102 1 . PRO 197 197 4102 1 . SER 198 198 4102 1 . ALA 199 199 4102 1 . ARG 200 200 4102 1 . TYR 201 201 4102 1 . VAL 202 202 4102 1 . VAL 203 203 4102 1 . PRO 204 204 4102 1 . GLY 205 205 4102 1 . HIS 206 206 4102 1 . GLY 207 207 4102 1 . ASP 208 208 4102 1 . TYR 209 209 4102 1 . GLY 210 210 4102 1 . GLY 211 211 4102 1 . THR 212 212 4102 1 . GLU 213 213 4102 1 . LEU 214 214 4102 1 . ILE 215 215 4102 1 . GLU 216 216 4102 1 . HIS 217 217 4102 1 . THR 218 218 4102 1 . LYS 219 219 4102 1 . GLN 220 220 4102 1 . ILE 221 221 4102 1 . VAL 222 222 4102 1 . ASN 223 223 4102 1 . GLN 224 224 4102 1 . TYR 225 225 4102 1 . ILE 226 226 4102 1 . GLU 227 227 4102 1 . SER 228 228 4102 1 . THR 229 229 4102 1 . SER 230 230 4102 1 . LYS 231 231 4102 1 . PRO 232 232 4102 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 4102 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _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 65.409 _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 'ZINC ION' BMRB 4102 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 4102 2 ZN 'Three letter code' 4102 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 ZN $ZN 4102 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 ZN ZN 4102 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 4102 _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 $CcrA . 817 . . 'Bacteroides fragilis' 'B. fragilis' . . Eubacteria . Bacteroides fragilis . . . . . . . . . . . . . . . . . . . . . 4102 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 4102 _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 $CcrA . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 4102 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 4102 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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/Zn/q+2 InChI InChI 1.03 4102 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4102 ZN [Zn++] SMILES CACTVS 3.341 4102 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4102 ZN [Zn+2] SMILES ACDLabs 10.04 4102 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4102 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4102 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 4102 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4102 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4102 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4102 _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 metallo-beta-lactamase [U-15N] . . 1 $CcrA . . . 0.2 1.0 mM . . . . 4102 1 2 HEPES . . . . . . . 10 . . mM . . . . 4102 1 3 'zinc chloride' . . . . . . . 10 . . uM . . . . 4102 1 4 'sodium azide' . . . . . . . 0.01 . . % . . . . 4102 1 5 D2O . . . . . . . 5 . . % . . . . 4102 1 6 H2O . . . . . . . 95 . . % . . . . 4102 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4102 _Sample.ID 2 _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 metallo-beta-lactamase '[U-13C; U-15N]' . . 1 $CcrA . . . 0.5 1.0 mM . . . . 4102 2 2 HEPES . . . . . . . 10 . . mM . . . . 4102 2 3 'zinc chloride' . . . . . . . 10 . . uM . . . . 4102 2 4 'sodium azide' . . . . . . . 0.01 . . % . . . . 4102 2 5 D2O . . . . . . . 5 . . % . . . . 4102 2 6 H2O . . . . . . . 95 . . % . . . . 4102 2 stop_ save_ save_sample_three _Sample.Sf_category sample _Sample.Sf_framecode sample_three _Sample.Entry_ID 4102 _Sample.ID 3 _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 metallo-beta-lactamase '[86%-2H; U-13C; U-15N]' . . 1 $CcrA . . 0.8 . . mM . . . . 4102 3 2 'sodium phosphate' . . . . . . . 120 . . mM . . . . 4102 3 3 D2O . . . . . . . 5 . . % . . . . 4102 3 4 H2O . . . . . . . 95 . . % . . . . 4102 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4102 _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 7.0 0.05 n/a 4102 1 temperature 295.0 0.2 K 4102 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4102 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX500 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4102 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX600 _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 4102 _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_one Bruker AMX500 . 500 . . . 4102 1 2 NMR_spectrometer_two Bruker DMX600 . 600 . . . 4102 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 4102 _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 . . . . . . . . . . . . . . . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4102 1 stop_ 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 4102 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS methyl . . . . ppm 0.00 external indirect 0.25144952 . . . 1 $entry_citation . . 1 $entry_citation 4102 1 H 1 DSS methyl . . . . ppm 0.00 external direct 1.00000000 . . . 1 $entry_citation . . 1 $entry_citation 4102 1 N 15 DSS methyl . . . . ppm 0.00 external indirect 0.10132905 . . . 1 $entry_citation . . 1 $entry_citation 4102 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_CcrA _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_CcrA _Assigned_chem_shift_list.Entry_ID 4102 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 2 $sample_two . 4102 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 2 2 GLN HA H 1 4.47 0.02 . 1 . . . . . . . . 4102 1 2 . 1 1 2 2 GLN CA C 13 55.5 0.2 . 1 . . . . . . . . 4102 1 3 . 1 1 2 2 GLN CB C 13 29.7 0.2 . 1 . . . . . . . . 4102 1 4 . 1 1 2 2 GLN C C 13 175.7 0.2 . 1 . . . . . . . . 4102 1 5 . 1 1 3 3 LYS HA H 1 4.45 0.02 . 1 . . . . . . . . 4102 1 6 . 1 1 3 3 LYS H H 1 8.62 0.02 . 1 . . . . . . . . 4102 1 7 . 1 1 3 3 LYS CA C 13 56.6 0.2 . 1 . . . . . . . . 4102 1 8 . 1 1 3 3 LYS CB C 13 33.2 0.2 . 1 . . . . . . . . 4102 1 9 . 1 1 3 3 LYS C C 13 176.00 0.2 . 1 . . . . . . . . 4102 1 10 . 1 1 3 3 LYS N N 15 123.8 0.2 . 1 . . . . . . . . 4102 1 11 . 1 1 4 4 SER HA H 1 5.14 0.02 . 1 . . . . . . . . 4102 1 12 . 1 1 4 4 SER H H 1 8.41 0.02 . 1 . . . . . . . . 4102 1 13 . 1 1 4 4 SER CA C 13 57.4 0.2 . 1 . . . . . . . . 4102 1 14 . 1 1 4 4 SER CB C 13 65.00 0.2 . 1 . . . . . . . . 4102 1 15 . 1 1 4 4 SER C C 13 173.8 0.2 . 1 . . . . . . . . 4102 1 16 . 1 1 4 4 SER N N 15 119.4 0.2 . 1 . . . . . . . . 4102 1 17 . 1 1 5 5 VAL HA H 1 4.35 0.02 . 1 . . . . . . . . 4102 1 18 . 1 1 5 5 VAL H H 1 9.19 0.02 . 1 . . . . . . . . 4102 1 19 . 1 1 5 5 VAL CA C 13 60.9 0.2 . 1 . . . . . . . . 4102 1 20 . 1 1 5 5 VAL CB C 13 34.6 0.2 . 1 . . . . . . . . 4102 1 21 . 1 1 5 5 VAL C C 13 174.7 0.2 . 1 . . . . . . . . 4102 1 22 . 1 1 5 5 VAL N N 15 123.8 0.2 . 1 . . . . . . . . 4102 1 23 . 1 1 6 6 LYS HA H 1 4.61 0.02 . 1 . . . . . . . . 4102 1 24 . 1 1 6 6 LYS H H 1 8.72 0.02 . 1 . . . . . . . . 4102 1 25 . 1 1 6 6 LYS CA C 13 56.2 0.2 . 1 . . . . . . . . 4102 1 26 . 1 1 6 6 LYS CB C 13 32.2 0.2 . 1 . . . . . . . . 4102 1 27 . 1 1 6 6 LYS C C 13 177.00 0.2 . 1 . . . . . . . . 4102 1 28 . 1 1 6 6 LYS N N 15 127.5 0.2 . 1 . . . . . . . . 4102 1 29 . 1 1 7 7 ILE HA H 1 4.1 0.02 . 1 . . . . . . . . 4102 1 30 . 1 1 7 7 ILE H H 1 8.07 0.02 . 1 . . . . . . . . 4102 1 31 . 1 1 7 7 ILE CA C 13 62.4 0.2 . 1 . . . . . . . . 4102 1 32 . 1 1 7 7 ILE CB C 13 38.00 0.2 . 1 . . . . . . . . 4102 1 33 . 1 1 7 7 ILE C C 13 175.00 0.2 . 1 . . . . . . . . 4102 1 34 . 1 1 7 7 ILE N N 15 123.7 0.2 . 1 . . . . . . . . 4102 1 35 . 1 1 8 8 SER HA H 1 4.63 0.02 . 1 . . . . . . . . 4102 1 36 . 1 1 8 8 SER H H 1 8.44 0.02 . 1 . . . . . . . . 4102 1 37 . 1 1 8 8 SER CA C 13 56.6 0.2 . 1 . . . . . . . . 4102 1 38 . 1 1 8 8 SER CB C 13 64.8 0.2 . 1 . . . . . . . . 4102 1 39 . 1 1 8 8 SER C C 13 181.4 0.2 . 1 . . . . . . . . 4102 1 40 . 1 1 8 8 SER N N 15 116.1 0.2 . 1 . . . . . . . . 4102 1 41 . 1 1 9 9 ASP HA H 1 4.39 0.02 . 1 . . . . . . . . 4102 1 42 . 1 1 9 9 ASP H H 1 8.93 0.02 . 1 . . . . . . . . 4102 1 43 . 1 1 9 9 ASP CA C 13 57.4 0.2 . 1 . . . . . . . . 4102 1 44 . 1 1 9 9 ASP CB C 13 40.4 0.2 . 1 . . . . . . . . 4102 1 45 . 1 1 9 9 ASP C C 13 176.4 0.2 . 1 . . . . . . . . 4102 1 46 . 1 1 9 9 ASP N N 15 118.2 0.2 . 1 . . . . . . . . 4102 1 47 . 1 1 10 10 ASP HA H 1 4.67 0.02 . 1 . . . . . . . . 4102 1 48 . 1 1 10 10 ASP H H 1 8.28 0.02 . 1 . . . . . . . . 4102 1 49 . 1 1 10 10 ASP CA C 13 53.4 0.2 . 1 . . . . . . . . 4102 1 50 . 1 1 10 10 ASP CB C 13 42.3 0.2 . 1 . . . . . . . . 4102 1 51 . 1 1 10 10 ASP C C 13 175.00 0.2 . 1 . . . . . . . . 4102 1 52 . 1 1 10 10 ASP N N 15 113.2 0.2 . 1 . . . . . . . . 4102 1 53 . 1 1 11 11 ILE HA H 1 5.33 0.02 . 1 . . . . . . . . 4102 1 54 . 1 1 11 11 ILE H H 1 7.21 0.02 . 1 . . . . . . . . 4102 1 55 . 1 1 11 11 ILE CA C 13 60.9 0.2 . 1 . . . . . . . . 4102 1 56 . 1 1 11 11 ILE CB C 13 40.5 0.2 . 1 . . . . . . . . 4102 1 57 . 1 1 11 11 ILE C C 13 174.4 0.2 . 1 . . . . . . . . 4102 1 58 . 1 1 11 11 ILE N N 15 119.3 0.2 . 1 . . . . . . . . 4102 1 59 . 1 1 12 12 SER HA H 1 5.35 0.02 . 1 . . . . . . . . 4102 1 60 . 1 1 12 12 SER H H 1 8.74 0.02 . 1 . . . . . . . . 4102 1 61 . 1 1 12 12 SER CA C 13 56.6 0.2 . 1 . . . . . . . . 4102 1 62 . 1 1 12 12 SER CB C 13 66.4 0.2 . 1 . . . . . . . . 4102 1 63 . 1 1 12 12 SER C C 13 172.6 0.2 . 1 . . . . . . . . 4102 1 64 . 1 1 12 12 SER N N 15 122.7 0.2 . 1 . . . . . . . . 4102 1 65 . 1 1 13 13 ILE HA H 1 5.05 0.02 . 1 . . . . . . . . 4102 1 66 . 1 1 13 13 ILE H H 1 9.28 0.02 . 1 . . . . . . . . 4102 1 67 . 1 1 13 13 ILE CA C 13 60.00 0.2 . 1 . . . . . . . . 4102 1 68 . 1 1 13 13 ILE CB C 13 41.6 0.2 . 1 . . . . . . . . 4102 1 69 . 1 1 13 13 ILE C C 13 174.7 0.2 . 1 . . . . . . . . 4102 1 70 . 1 1 13 13 ILE N N 15 122.5 0.2 . 1 . . . . . . . . 4102 1 71 . 1 1 14 14 THR HA H 1 4.86 0.02 . 1 . . . . . . . . 4102 1 72 . 1 1 14 14 THR H H 1 9.36 0.02 . 1 . . . . . . . . 4102 1 73 . 1 1 14 14 THR CA C 13 62.00 0.2 . 1 . . . . . . . . 4102 1 74 . 1 1 14 14 THR CB C 13 71.4 0.2 . 1 . . . . . . . . 4102 1 75 . 1 1 14 14 THR C C 13 172.9 0.2 . 1 . . . . . . . . 4102 1 76 . 1 1 14 14 THR N N 15 123.8 0.2 . 1 . . . . . . . . 4102 1 77 . 1 1 15 15 GLN HA H 1 3.95 0.02 . 1 . . . . . . . . 4102 1 78 . 1 1 15 15 GLN H H 1 9.14 0.02 . 1 . . . . . . . . 4102 1 79 . 1 1 15 15 GLN CA C 13 56.8 0.2 . 1 . . . . . . . . 4102 1 80 . 1 1 15 15 GLN CB C 13 29.1 0.2 . 1 . . . . . . . . 4102 1 81 . 1 1 15 15 GLN C C 13 174.7 0.2 . 1 . . . . . . . . 4102 1 82 . 1 1 15 15 GLN N N 15 130.4 0.2 . 1 . . . . . . . . 4102 1 83 . 1 1 16 16 LEU HA H 1 4.24 0.02 . 1 . . . . . . . . 4102 1 84 . 1 1 16 16 LEU H H 1 8.72 0.02 . 1 . . . . . . . . 4102 1 85 . 1 1 16 16 LEU CA C 13 56.2 0.2 . 1 . . . . . . . . 4102 1 86 . 1 1 16 16 LEU CB C 13 43.00 0.2 . 1 . . . . . . . . 4102 1 87 . 1 1 16 16 LEU C C 13 176.3 0.2 . 1 . . . . . . . . 4102 1 88 . 1 1 16 16 LEU N N 15 127.5 0.2 . 1 . . . . . . . . 4102 1 89 . 1 1 17 17 SER HA H 1 4.76 0.02 . 1 . . . . . . . . 4102 1 90 . 1 1 17 17 SER H H 1 8.5 0.02 . 1 . . . . . . . . 4102 1 91 . 1 1 17 17 SER CA C 13 56.5 0.2 . 1 . . . . . . . . 4102 1 92 . 1 1 17 17 SER CB C 13 65.7 0.2 . 1 . . . . . . . . 4102 1 93 . 1 1 17 17 SER C C 13 173.4 0.2 . 1 . . . . . . . . 4102 1 94 . 1 1 17 17 SER N N 15 116.2 0.2 . 1 . . . . . . . . 4102 1 95 . 1 1 18 18 ASP HA H 1 4.81 0.02 . 1 . . . . . . . . 4102 1 96 . 1 1 18 18 ASP H H 1 8.69 0.02 . 1 . . . . . . . . 4102 1 97 . 1 1 18 18 ASP CA C 13 57.7 0.2 . 1 . . . . . . . . 4102 1 98 . 1 1 18 18 ASP CB C 13 40.4 0.2 . 1 . . . . . . . . 4102 1 99 . 1 1 18 18 ASP C C 13 176.7 0.2 . 1 . . . . . . . . 4102 1 100 . 1 1 18 18 ASP N N 15 117.7 0.2 . 1 . . . . . . . . 4102 1 101 . 1 1 19 19 LYS HA H 1 4.69 0.02 . 1 . . . . . . . . 4102 1 102 . 1 1 19 19 LYS H H 1 7.59 0.02 . 1 . . . . . . . . 4102 1 103 . 1 1 19 19 LYS CA C 13 56.00 0.2 . 1 . . . . . . . . 4102 1 104 . 1 1 19 19 LYS CB C 13 35.4 0.2 . 1 . . . . . . . . 4102 1 105 . 1 1 19 19 LYS C C 13 174.6 0.2 . 1 . . . . . . . . 4102 1 106 . 1 1 19 19 LYS N N 15 114.6 0.2 . 1 . . . . . . . . 4102 1 107 . 1 1 20 20 VAL HA H 1 5.03 0.02 . 1 . . . . . . . . 4102 1 108 . 1 1 20 20 VAL H H 1 7.05 0.02 . 1 . . . . . . . . 4102 1 109 . 1 1 20 20 VAL CA C 13 61.8 0.2 . 1 . . . . . . . . 4102 1 110 . 1 1 20 20 VAL CB C 13 33.8 0.2 . 1 . . . . . . . . 4102 1 111 . 1 1 20 20 VAL C C 13 173.2 0.2 . 1 . . . . . . . . 4102 1 112 . 1 1 20 20 VAL N N 15 116.8 0.2 . 1 . . . . . . . . 4102 1 113 . 1 1 21 21 TYR HA H 1 5.22 0.02 . 1 . . . . . . . . 4102 1 114 . 1 1 21 21 TYR H H 1 9.61 0.02 . 1 . . . . . . . . 4102 1 115 . 1 1 21 21 TYR CA C 13 55.5 0.2 . 1 . . . . . . . . 4102 1 116 . 1 1 21 21 TYR CB C 13 41.4 0.2 . 1 . . . . . . . . 4102 1 117 . 1 1 21 21 TYR C C 13 175.5 0.2 . 1 . . . . . . . . 4102 1 118 . 1 1 21 21 TYR N N 15 127.00 0.2 . 1 . . . . . . . . 4102 1 119 . 1 1 22 22 THR HA H 1 5.47 0.02 . 1 . . . . . . . . 4102 1 120 . 1 1 22 22 THR H H 1 9.6 0.02 . 1 . . . . . . . . 4102 1 121 . 1 1 22 22 THR CA C 13 58.9 0.2 . 1 . . . . . . . . 4102 1 122 . 1 1 22 22 THR CB C 13 71.3 0.2 . 1 . . . . . . . . 4102 1 123 . 1 1 22 22 THR C C 13 171.3 0.2 . 1 . . . . . . . . 4102 1 124 . 1 1 22 22 THR N N 15 116.4 0.2 . 1 . . . . . . . . 4102 1 125 . 1 1 23 23 TYR HA H 1 5.95 0.02 . 1 . . . . . . . . 4102 1 126 . 1 1 23 23 TYR H H 1 8.1 0.02 . 1 . . . . . . . . 4102 1 127 . 1 1 23 23 TYR CA C 13 55.00 0.2 . 1 . . . . . . . . 4102 1 128 . 1 1 23 23 TYR CB C 13 42.9 0.2 . 1 . . . . . . . . 4102 1 129 . 1 1 23 23 TYR C C 13 172.6 0.2 . 1 . . . . . . . . 4102 1 130 . 1 1 23 23 TYR N N 15 125.2 0.2 . 1 . . . . . . . . 4102 1 131 . 1 1 24 24 VAL HA H 1 5.01 0.02 . 1 . . . . . . . . 4102 1 132 . 1 1 24 24 VAL H H 1 8.93 0.02 . 1 . . . . . . . . 4102 1 133 . 1 1 24 24 VAL CA C 13 60.7 0.2 . 1 . . . . . . . . 4102 1 134 . 1 1 24 24 VAL CB C 13 34.3 0.2 . 1 . . . . . . . . 4102 1 135 . 1 1 24 24 VAL C C 13 175.6 0.2 . 1 . . . . . . . . 4102 1 136 . 1 1 24 24 VAL N N 15 121.7 0.2 . 1 . . . . . . . . 4102 1 137 . 1 1 25 25 SER HA H 1 5.69 0.02 . 1 . . . . . . . . 4102 1 138 . 1 1 25 25 SER H H 1 9.84 0.02 . 1 . . . . . . . . 4102 1 139 . 1 1 25 25 SER CA C 13 55.5 0.2 . 1 . . . . . . . . 4102 1 140 . 1 1 25 25 SER CB C 13 65.9 0.2 . 1 . . . . . . . . 4102 1 141 . 1 1 25 25 SER C C 13 174.2 0.2 . 1 . . . . . . . . 4102 1 142 . 1 1 25 25 SER N N 15 123.3 0.2 . 1 . . . . . . . . 4102 1 143 . 1 1 26 26 LEU HA H 1 4.91 0.02 . 1 . . . . . . . . 4102 1 144 . 1 1 26 26 LEU H H 1 9.05 0.02 . 1 . . . . . . . . 4102 1 145 . 1 1 26 26 LEU CA C 13 54.5 0.2 . 1 . . . . . . . . 4102 1 146 . 1 1 26 26 LEU CB C 13 43.9 0.2 . 1 . . . . . . . . 4102 1 147 . 1 1 26 26 LEU C C 13 176.00 0.2 . 1 . . . . . . . . 4102 1 148 . 1 1 26 26 LEU N N 15 128.00 0.2 . 1 . . . . . . . . 4102 1 149 . 1 1 27 27 ALA HA H 1 4.51 0.02 . 1 . . . . . . . . 4102 1 150 . 1 1 27 27 ALA H H 1 8.13 0.02 . 1 . . . . . . . . 4102 1 151 . 1 1 27 27 ALA CA C 13 51.7 0.2 . 1 . . . . . . . . 4102 1 152 . 1 1 27 27 ALA CB C 13 22.7 0.2 . 1 . . . . . . . . 4102 1 153 . 1 1 27 27 ALA C C 13 175.2 0.2 . 1 . . . . . . . . 4102 1 154 . 1 1 27 27 ALA N N 15 125.5 0.2 . 1 . . . . . . . . 4102 1 155 . 1 1 28 28 GLU HA H 1 4.66 0.02 . 1 . . . . . . . . 4102 1 156 . 1 1 28 28 GLU H H 1 8.57 0.02 . 1 . . . . . . . . 4102 1 157 . 1 1 28 28 GLU CA C 13 56.2 0.2 . 1 . . . . . . . . 4102 1 158 . 1 1 28 28 GLU CB C 13 29.9 0.2 . 1 . . . . . . . . 4102 1 159 . 1 1 28 28 GLU C C 13 176.00 0.2 . 1 . . . . . . . . 4102 1 160 . 1 1 28 28 GLU N N 15 123.00 0.2 . 1 . . . . . . . . 4102 1 161 . 1 1 29 29 ILE HA H 1 4.34 0.02 . 1 . . . . . . . . 4102 1 162 . 1 1 29 29 ILE H H 1 8.62 0.02 . 1 . . . . . . . . 4102 1 163 . 1 1 29 29 ILE CA C 13 60.00 0.2 . 1 . . . . . . . . 4102 1 164 . 1 1 29 29 ILE CB C 13 39.1 0.2 . 1 . . . . . . . . 4102 1 165 . 1 1 29 29 ILE C C 13 176.00 0.2 . 1 . . . . . . . . 4102 1 166 . 1 1 29 29 ILE N N 15 128.1 0.2 . 1 . . . . . . . . 4102 1 167 . 1 1 30 30 GLU HA H 1 4.08 0.02 . 1 . . . . . . . . 4102 1 168 . 1 1 30 30 GLU H H 1 9.01 0.02 . 1 . . . . . . . . 4102 1 169 . 1 1 30 30 GLU CA C 13 58.9 0.2 . 1 . . . . . . . . 4102 1 170 . 1 1 30 30 GLU CB C 13 29.1 0.2 . 1 . . . . . . . . 4102 1 171 . 1 1 30 30 GLU C C 13 177.1 0.2 . 1 . . . . . . . . 4102 1 172 . 1 1 30 30 GLU N N 15 130.9 0.2 . 1 . . . . . . . . 4102 1 173 . 1 1 31 31 GLY HA2 H 1 3.9 0.02 . 2 . . . . . . . . 4102 1 174 . 1 1 31 31 GLY HA3 H 1 3.9 0.02 . 2 . . . . . . . . 4102 1 175 . 1 1 31 31 GLY H H 1 8.95 0.02 . 1 . . . . . . . . 4102 1 176 . 1 1 31 31 GLY CA C 13 45.1 0.2 . 1 . . . . . . . . 4102 1 177 . 1 1 31 31 GLY C C 13 174.2 0.2 . 1 . . . . . . . . 4102 1 178 . 1 1 31 31 GLY N N 15 115.9 0.2 . 1 . . . . . . . . 4102 1 179 . 1 1 32 32 TRP HA H 1 4.76 0.02 . 1 . . . . . . . . 4102 1 180 . 1 1 32 32 TRP H H 1 8.54 0.02 . 1 . . . . . . . . 4102 1 181 . 1 1 32 32 TRP CA C 13 57.00 0.2 . 1 . . . . . . . . 4102 1 182 . 1 1 32 32 TRP CB C 13 31.4 0.2 . 1 . . . . . . . . 4102 1 183 . 1 1 32 32 TRP C C 13 175.9 0.2 . 1 . . . . . . . . 4102 1 184 . 1 1 32 32 TRP N N 15 120.9 0.2 . 1 . . . . . . . . 4102 1 185 . 1 1 33 33 GLY HA2 H 1 4.07 0.02 . 2 . . . . . . . . 4102 1 186 . 1 1 33 33 GLY HA3 H 1 4.07 0.02 . 2 . . . . . . . . 4102 1 187 . 1 1 33 33 GLY H H 1 8.37 0.02 . 1 . . . . . . . . 4102 1 188 . 1 1 33 33 GLY CA C 13 44.7 0.2 . 1 . . . . . . . . 4102 1 189 . 1 1 33 33 GLY C C 13 172.7 0.2 . 1 . . . . . . . . 4102 1 190 . 1 1 33 33 GLY N N 15 110.00 0.2 . 1 . . . . . . . . 4102 1 191 . 1 1 34 34 MET HA H 1 4.71 0.02 . 1 . . . . . . . . 4102 1 192 . 1 1 34 34 MET H H 1 8.5 0.02 . 1 . . . . . . . . 4102 1 193 . 1 1 34 34 MET CA C 13 54.5 0.2 . 1 . . . . . . . . 4102 1 194 . 1 1 34 34 MET CB C 13 30.9 0.2 . 1 . . . . . . . . 4102 1 195 . 1 1 34 34 MET C C 13 176.3 0.2 . 1 . . . . . . . . 4102 1 196 . 1 1 34 34 MET N N 15 121.9 0.2 . 1 . . . . . . . . 4102 1 197 . 1 1 35 35 VAL HA H 1 4.71 0.02 . 1 . . . . . . . . 4102 1 198 . 1 1 35 35 VAL H H 1 9.09 0.02 . 1 . . . . . . . . 4102 1 199 . 1 1 35 35 VAL CA C 13 59.3 0.2 . 1 . . . . . . . . 4102 1 200 . 1 1 35 35 VAL C C 13 174.5 0.2 . 1 . . . . . . . . 4102 1 201 . 1 1 35 35 VAL N N 15 129.5 0.2 . 1 . . . . . . . . 4102 1 202 . 1 1 36 36 PRO HA H 1 5.27 0.02 . 1 . . . . . . . . 4102 1 203 . 1 1 36 36 PRO CA C 13 61.7 0.2 . 1 . . . . . . . . 4102 1 204 . 1 1 36 36 PRO CB C 13 31.7 0.2 . 1 . . . . . . . . 4102 1 205 . 1 1 36 36 PRO C C 13 177.3 0.2 . 1 . . . . . . . . 4102 1 206 . 1 1 37 37 SER HA H 1 4.73 0.02 . 1 . . . . . . . . 4102 1 207 . 1 1 37 37 SER H H 1 9.39 0.02 . 1 . . . . . . . . 4102 1 208 . 1 1 37 37 SER CA C 13 59.00 0.2 . 1 . . . . . . . . 4102 1 209 . 1 1 37 37 SER CB C 13 65.4 0.2 . 1 . . . . . . . . 4102 1 210 . 1 1 37 37 SER C C 13 171.4 0.2 . 1 . . . . . . . . 4102 1 211 . 1 1 37 37 SER N N 15 121.7 0.2 . 1 . . . . . . . . 4102 1 212 . 1 1 38 38 ASN HA H 1 5.79 0.02 . 1 . . . . . . . . 4102 1 213 . 1 1 38 38 ASN H H 1 7.83 0.02 . 1 . . . . . . . . 4102 1 214 . 1 1 38 38 ASN CA C 13 50.9 0.2 . 1 . . . . . . . . 4102 1 215 . 1 1 38 38 ASN CB C 13 41.2 0.2 . 1 . . . . . . . . 4102 1 216 . 1 1 38 38 ASN C C 13 175.5 0.2 . 1 . . . . . . . . 4102 1 217 . 1 1 38 38 ASN N N 15 119.7 0.2 . 1 . . . . . . . . 4102 1 218 . 1 1 39 39 GLY H H 1 6.51 0.02 . 1 . . . . . . . . 4102 1 219 . 1 1 39 39 GLY CA C 13 45.4 0.2 . 1 . . . . . . . . 4102 1 220 . 1 1 39 39 GLY C C 13 173.4 0.2 . 1 . . . . . . . . 4102 1 221 . 1 1 39 39 GLY N N 15 103.1 0.2 . 1 . . . . . . . . 4102 1 222 . 1 1 40 40 MET HA H 1 5.79 0.02 . 1 . . . . . . . . 4102 1 223 . 1 1 40 40 MET H H 1 9.35 0.02 . 1 . . . . . . . . 4102 1 224 . 1 1 40 40 MET CA C 13 53.4 0.2 . 1 . . . . . . . . 4102 1 225 . 1 1 40 40 MET CB C 13 36.1 0.2 . 1 . . . . . . . . 4102 1 226 . 1 1 40 40 MET C C 13 173.6 0.2 . 1 . . . . . . . . 4102 1 227 . 1 1 40 40 MET N N 15 119.6 0.2 . 1 . . . . . . . . 4102 1 228 . 1 1 41 41 ILE HA H 1 5.12 0.02 . 1 . . . . . . . . 4102 1 229 . 1 1 41 41 ILE H H 1 9.16 0.02 . 1 . . . . . . . . 4102 1 230 . 1 1 41 41 ILE CA C 13 60.3 0.2 . 1 . . . . . . . . 4102 1 231 . 1 1 41 41 ILE CB C 13 41.8 0.2 . 1 . . . . . . . . 4102 1 232 . 1 1 41 41 ILE C C 13 173.8 0.2 . 1 . . . . . . . . 4102 1 233 . 1 1 41 41 ILE N N 15 122.9 0.2 . 1 . . . . . . . . 4102 1 234 . 1 1 42 42 VAL HA H 1 5.13 0.02 . 1 . . . . . . . . 4102 1 235 . 1 1 42 42 VAL H H 1 9.11 0.02 . 1 . . . . . . . . 4102 1 236 . 1 1 42 42 VAL CA C 13 60.2 0.2 . 1 . . . . . . . . 4102 1 237 . 1 1 42 42 VAL CB C 13 34.2 0.2 . 1 . . . . . . . . 4102 1 238 . 1 1 42 42 VAL C C 13 174.5 0.2 . 1 . . . . . . . . 4102 1 239 . 1 1 42 42 VAL N N 15 129.3 0.2 . 1 . . . . . . . . 4102 1 240 . 1 1 43 43 ILE HA H 1 5.22 0.02 . 1 . . . . . . . . 4102 1 241 . 1 1 43 43 ILE H H 1 9.37 0.02 . 1 . . . . . . . . 4102 1 242 . 1 1 43 43 ILE CA C 13 59.00 0.2 . 1 . . . . . . . . 4102 1 243 . 1 1 43 43 ILE CB C 13 40.5 0.2 . 1 . . . . . . . . 4102 1 244 . 1 1 43 43 ILE C C 13 174.8 0.2 . 1 . . . . . . . . 4102 1 245 . 1 1 43 43 ILE N N 15 125.3 0.2 . 1 . . . . . . . . 4102 1 246 . 1 1 44 44 ASN HA H 1 4.84 0.02 . 1 . . . . . . . . 4102 1 247 . 1 1 44 44 ASN H H 1 8.81 0.02 . 1 . . . . . . . . 4102 1 248 . 1 1 44 44 ASN CA C 13 53.5 0.2 . 1 . . . . . . . . 4102 1 249 . 1 1 44 44 ASN CB C 13 39.4 0.2 . 1 . . . . . . . . 4102 1 250 . 1 1 44 44 ASN C C 13 174.00 0.2 . 1 . . . . . . . . 4102 1 251 . 1 1 44 44 ASN N N 15 120.5 0.2 . 1 . . . . . . . . 4102 1 252 . 1 1 45 45 ASN HA H 1 3.75 0.02 . 1 . . . . . . . . 4102 1 253 . 1 1 45 45 ASN H H 1 9.06 0.02 . 1 . . . . . . . . 4102 1 254 . 1 1 45 45 ASN CA C 13 54.00 0.2 . 1 . . . . . . . . 4102 1 255 . 1 1 45 45 ASN CB C 13 36.5 0.2 . 1 . . . . . . . . 4102 1 256 . 1 1 45 45 ASN C C 13 175.00 0.2 . 1 . . . . . . . . 4102 1 257 . 1 1 45 45 ASN N N 15 125.9 0.2 . 1 . . . . . . . . 4102 1 258 . 1 1 46 46 HIS HA H 1 4.07 0.02 . 1 . . . . . . . . 4102 1 259 . 1 1 46 46 HIS H H 1 8.92 0.02 . 1 . . . . . . . . 4102 1 260 . 1 1 46 46 HIS CA C 13 58.2 0.2 . 1 . . . . . . . . 4102 1 261 . 1 1 46 46 HIS CB C 13 26.9 0.2 . 1 . . . . . . . . 4102 1 262 . 1 1 46 46 HIS C C 13 173.8 0.2 . 1 . . . . . . . . 4102 1 263 . 1 1 46 46 HIS N N 15 109.2 0.2 . 1 . . . . . . . . 4102 1 264 . 1 1 47 47 GLN HA H 1 5.21 0.02 . 1 . . . . . . . . 4102 1 265 . 1 1 47 47 GLN H H 1 8.27 0.02 . 1 . . . . . . . . 4102 1 266 . 1 1 47 47 GLN CA C 13 54.8 0.2 . 1 . . . . . . . . 4102 1 267 . 1 1 47 47 GLN CB C 13 31.5 0.2 . 1 . . . . . . . . 4102 1 268 . 1 1 47 47 GLN C C 13 173.2 0.2 . 1 . . . . . . . . 4102 1 269 . 1 1 47 47 GLN N N 15 122.00 0.2 . 1 . . . . . . . . 4102 1 270 . 1 1 48 48 ALA HA H 1 6.03 0.02 . 1 . . . . . . . . 4102 1 271 . 1 1 48 48 ALA H H 1 9.05 0.02 . 1 . . . . . . . . 4102 1 272 . 1 1 48 48 ALA CA C 13 49.00 0.2 . 1 . . . . . . . . 4102 1 273 . 1 1 48 48 ALA CB C 13 23.2 0.2 . 1 . . . . . . . . 4102 1 274 . 1 1 48 48 ALA C C 13 175.7 0.2 . 1 . . . . . . . . 4102 1 275 . 1 1 48 48 ALA N N 15 122.4 0.2 . 1 . . . . . . . . 4102 1 276 . 1 1 49 49 ALA HA H 1 5.59 0.02 . 1 . . . . . . . . 4102 1 277 . 1 1 49 49 ALA H H 1 9.69 0.02 . 1 . . . . . . . . 4102 1 278 . 1 1 49 49 ALA CA C 13 48.9 0.2 . 1 . . . . . . . . 4102 1 279 . 1 1 49 49 ALA CB C 13 22.1 0.2 . 1 . . . . . . . . 4102 1 280 . 1 1 49 49 ALA C C 13 175.3 0.2 . 1 . . . . . . . . 4102 1 281 . 1 1 49 49 ALA N N 15 122.9 0.2 . 1 . . . . . . . . 4102 1 282 . 1 1 50 50 LEU HA H 1 5.24 0.02 . 1 . . . . . . . . 4102 1 283 . 1 1 50 50 LEU H H 1 8.76 0.02 . 1 . . . . . . . . 4102 1 284 . 1 1 50 50 LEU CA C 13 53.3 0.2 . 1 . . . . . . . . 4102 1 285 . 1 1 50 50 LEU CB C 13 45.3 0.2 . 1 . . . . . . . . 4102 1 286 . 1 1 50 50 LEU C C 13 173.7 0.2 . 1 . . . . . . . . 4102 1 287 . 1 1 50 50 LEU N N 15 123.5 0.2 . 1 . . . . . . . . 4102 1 288 . 1 1 51 51 LEU HA H 1 5.15 0.02 . 1 . . . . . . . . 4102 1 289 . 1 1 51 51 LEU H H 1 9.25 0.02 . 1 . . . . . . . . 4102 1 290 . 1 1 51 51 LEU CA C 13 54.5 0.2 . 1 . . . . . . . . 4102 1 291 . 1 1 51 51 LEU CB C 13 39.0 0.2 . 1 . . . . . . . . 4102 1 292 . 1 1 51 51 LEU C C 13 176.2 0.2 . 1 . . . . . . . . 4102 1 293 . 1 1 51 51 LEU N N 15 128.1 0.2 . 1 . . . . . . . . 4102 1 294 . 1 1 52 52 ASP HA H 1 4.85 0.02 . 1 . . . . . . . . 4102 1 295 . 1 1 52 52 ASP H H 1 7.33 0.02 . 1 . . . . . . . . 4102 1 296 . 1 1 52 52 ASP CA C 13 58.3 0.2 . 1 . . . . . . . . 4102 1 297 . 1 1 52 52 ASP CB C 13 40.3 0.2 . 1 . . . . . . . . 4102 1 298 . 1 1 52 52 ASP C C 13 178.3 0.2 . 1 . . . . . . . . 4102 1 299 . 1 1 52 52 ASP N N 15 112.3 0.2 . 1 . . . . . . . . 4102 1 300 . 1 1 53 53 THR HA H 1 4.71 0.02 . 1 . . . . . . . . 4102 1 301 . 1 1 53 53 THR H H 1 8.22 0.02 . 1 . . . . . . . . 4102 1 302 . 1 1 53 53 THR CA C 13 59.5 0.2 . 1 . . . . . . . . 4102 1 303 . 1 1 53 53 THR C C 13 174.1 0.2 . 1 . . . . . . . . 4102 1 304 . 1 1 53 53 THR N N 15 112.8 0.2 . 1 . . . . . . . . 4102 1 305 . 1 1 54 54 PRO HA H 1 4.41 0.02 . 1 . . . . . . . . 4102 1 306 . 1 1 54 54 PRO CA C 13 62.2 0.2 . 1 . . . . . . . . 4102 1 307 . 1 1 54 54 PRO CB C 13 34.7 0.2 . 1 . . . . . . . . 4102 1 308 . 1 1 54 54 PRO C C 13 175.3 0.2 . 1 . . . . . . . . 4102 1 309 . 1 1 55 55 ILE HA H 1 4.55 0.02 . 1 . . . . . . . . 4102 1 310 . 1 1 55 55 ILE H H 1 7.94 0.02 . 1 . . . . . . . . 4102 1 311 . 1 1 55 55 ILE CA C 13 61.4 0.2 . 1 . . . . . . . . 4102 1 312 . 1 1 55 55 ILE CB C 13 39.5 0.2 . 1 . . . . . . . . 4102 1 313 . 1 1 55 55 ILE C C 13 174.5 0.2 . 1 . . . . . . . . 4102 1 314 . 1 1 55 55 ILE N N 15 112.2 0.2 . 1 . . . . . . . . 4102 1 315 . 1 1 56 56 ASN HA H 1 4.86 0.02 . 1 . . . . . . . . 4102 1 316 . 1 1 56 56 ASN H H 1 6.77 0.02 . 1 . . . . . . . . 4102 1 317 . 1 1 56 56 ASN CA C 13 50.7 0.2 . 1 . . . . . . . . 4102 1 318 . 1 1 56 56 ASN CB C 13 41.1 0.2 . 1 . . . . . . . . 4102 1 319 . 1 1 56 56 ASN C C 13 176.7 0.2 . 1 . . . . . . . . 4102 1 320 . 1 1 56 56 ASN N N 15 111.9 0.2 . 1 . . . . . . . . 4102 1 321 . 1 1 57 57 ASP HA H 1 4.31 0.02 . 1 . . . . . . . . 4102 1 322 . 1 1 57 57 ASP H H 1 9.1 0.02 . 1 . . . . . . . . 4102 1 323 . 1 1 57 57 ASP CA C 13 57.5 0.2 . 1 . . . . . . . . 4102 1 324 . 1 1 57 57 ASP CB C 13 40.9 0.2 . 1 . . . . . . . . 4102 1 325 . 1 1 57 57 ASP C C 13 177.7 0.2 . 1 . . . . . . . . 4102 1 326 . 1 1 57 57 ASP N N 15 123.1 0.2 . 1 . . . . . . . . 4102 1 327 . 1 1 58 58 ALA HA H 1 4.03 0.02 . 1 . . . . . . . . 4102 1 328 . 1 1 58 58 ALA H H 1 8.33 0.02 . 1 . . . . . . . . 4102 1 329 . 1 1 58 58 ALA CA C 13 55.7 0.2 . 1 . . . . . . . . 4102 1 330 . 1 1 58 58 ALA CB C 13 17.8 0.2 . 1 . . . . . . . . 4102 1 331 . 1 1 58 58 ALA C C 13 181.3 0.2 . 1 . . . . . . . . 4102 1 332 . 1 1 58 58 ALA N N 15 126.2 0.2 . 1 . . . . . . . . 4102 1 333 . 1 1 59 59 GLN HA H 1 4.04 0.02 . 1 . . . . . . . . 4102 1 334 . 1 1 59 59 GLN H H 1 8.97 0.02 . 1 . . . . . . . . 4102 1 335 . 1 1 59 59 GLN CA C 13 58.8 0.2 . 1 . . . . . . . . 4102 1 336 . 1 1 59 59 GLN CB C 13 29.9 0.2 . 1 . . . . . . . . 4102 1 337 . 1 1 59 59 GLN C C 13 178.4 0.2 . 1 . . . . . . . . 4102 1 338 . 1 1 59 59 GLN N N 15 117.8 0.2 . 1 . . . . . . . . 4102 1 339 . 1 1 60 60 THR HA H 1 3.42 0.02 . 1 . . . . . . . . 4102 1 340 . 1 1 60 60 THR H H 1 7.36 0.02 . 1 . . . . . . . . 4102 1 341 . 1 1 60 60 THR CA C 13 68.3 0.2 . 1 . . . . . . . . 4102 1 342 . 1 1 60 60 THR CB C 13 68.3 0.2 . 1 . . . . . . . . 4102 1 343 . 1 1 60 60 THR C C 13 174.5 0.2 . 1 . . . . . . . . 4102 1 344 . 1 1 60 60 THR N N 15 116.7 0.2 . 1 . . . . . . . . 4102 1 345 . 1 1 61 61 GLU HA H 1 3.29 0.02 . 1 . . . . . . . . 4102 1 346 . 1 1 61 61 GLU H H 1 8.24 0.02 . 1 . . . . . . . . 4102 1 347 . 1 1 61 61 GLU CA C 13 59.4 0.2 . 1 . . . . . . . . 4102 1 348 . 1 1 61 61 GLU C C 13 177.1 0.2 . 1 . . . . . . . . 4102 1 349 . 1 1 61 61 GLU N N 15 123.9 0.2 . 1 . . . . . . . . 4102 1 350 . 1 1 62 62 MET HA H 1 4.09 0.02 . 1 . . . . . . . . 4102 1 351 . 1 1 62 62 MET H H 1 7.34 0.02 . 1 . . . . . . . . 4102 1 352 . 1 1 62 62 MET CA C 13 58.8 0.2 . 1 . . . . . . . . 4102 1 353 . 1 1 62 62 MET CB C 13 31.9 0.2 . 1 . . . . . . . . 4102 1 354 . 1 1 62 62 MET C C 13 178.9 0.2 . 1 . . . . . . . . 4102 1 355 . 1 1 62 62 MET N N 15 118.00 0.2 . 1 . . . . . . . . 4102 1 356 . 1 1 63 63 LEU HA H 1 3.96 0.02 . 1 . . . . . . . . 4102 1 357 . 1 1 63 63 LEU H H 1 7.67 0.02 . 1 . . . . . . . . 4102 1 358 . 1 1 63 63 LEU CA C 13 58.00 0.2 . 1 . . . . . . . . 4102 1 359 . 1 1 63 63 LEU CB C 13 42.9 0.2 . 1 . . . . . . . . 4102 1 360 . 1 1 63 63 LEU C C 13 177.9 0.2 . 1 . . . . . . . . 4102 1 361 . 1 1 63 63 LEU N N 15 120.5 0.2 . 1 . . . . . . . . 4102 1 362 . 1 1 64 64 VAL HA H 1 3.46 0.02 . 1 . . . . . . . . 4102 1 363 . 1 1 64 64 VAL H H 1 8.84 0.02 . 1 . . . . . . . . 4102 1 364 . 1 1 64 64 VAL CA C 13 67.4 0.2 . 1 . . . . . . . . 4102 1 365 . 1 1 64 64 VAL CB C 13 30.8 0.2 . 1 . . . . . . . . 4102 1 366 . 1 1 64 64 VAL C C 13 178.6 0.2 . 1 . . . . . . . . 4102 1 367 . 1 1 64 64 VAL N N 15 120.00 0.2 . 1 . . . . . . . . 4102 1 368 . 1 1 65 65 ASN HA H 1 4.53 0.02 . 1 . . . . . . . . 4102 1 369 . 1 1 65 65 ASN H H 1 8.96 0.02 . 1 . . . . . . . . 4102 1 370 . 1 1 65 65 ASN CA C 13 55.6 0.2 . 1 . . . . . . . . 4102 1 371 . 1 1 65 65 ASN CB C 13 37.00 0.2 . 1 . . . . . . . . 4102 1 372 . 1 1 65 65 ASN C C 13 176.6 0.2 . 1 . . . . . . . . 4102 1 373 . 1 1 65 65 ASN N N 15 121.00 0.2 . 1 . . . . . . . . 4102 1 374 . 1 1 66 66 TRP HA H 1 4.26 0.02 . 1 . . . . . . . . 4102 1 375 . 1 1 66 66 TRP H H 1 7.83 0.02 . 1 . . . . . . . . 4102 1 376 . 1 1 66 66 TRP CA C 13 62.6 0.2 . 1 . . . . . . . . 4102 1 377 . 1 1 66 66 TRP CB C 13 28.1 0.2 . 1 . . . . . . . . 4102 1 378 . 1 1 66 66 TRP C C 13 178.3 0.2 . 1 . . . . . . . . 4102 1 379 . 1 1 66 66 TRP N N 15 122.8 0.2 . 1 . . . . . . . . 4102 1 380 . 1 1 67 67 VAL HA H 1 2.91 0.02 . 1 . . . . . . . . 4102 1 381 . 1 1 67 67 VAL H H 1 8.47 0.02 . 1 . . . . . . . . 4102 1 382 . 1 1 67 67 VAL CA C 13 66.7 0.2 . 1 . . . . . . . . 4102 1 383 . 1 1 67 67 VAL CB C 13 31.2 0.2 . 1 . . . . . . . . 4102 1 384 . 1 1 67 67 VAL C C 13 178.1 0.2 . 1 . . . . . . . . 4102 1 385 . 1 1 67 67 VAL N N 15 121.7 0.2 . 1 . . . . . . . . 4102 1 386 . 1 1 68 68 THR HA H 1 4.34 0.02 . 1 . . . . . . . . 4102 1 387 . 1 1 68 68 THR H H 1 8.23 0.02 . 1 . . . . . . . . 4102 1 388 . 1 1 68 68 THR CA C 13 65.9 0.2 . 1 . . . . . . . . 4102 1 389 . 1 1 68 68 THR CB C 13 69.3 0.2 . 1 . . . . . . . . 4102 1 390 . 1 1 68 68 THR C C 13 176.8 0.2 . 1 . . . . . . . . 4102 1 391 . 1 1 68 68 THR N N 15 116.00 0.2 . 1 . . . . . . . . 4102 1 392 . 1 1 69 69 ASP HA H 1 4.36 0.02 . 1 . . . . . . . . 4102 1 393 . 1 1 69 69 ASP H H 1 8.5 0.02 . 1 . . . . . . . . 4102 1 394 . 1 1 69 69 ASP CA C 13 56.8 0.2 . 1 . . . . . . . . 4102 1 395 . 1 1 69 69 ASP CB C 13 41.00 0.2 . 1 . . . . . . . . 4102 1 396 . 1 1 69 69 ASP C C 13 177.3 0.2 . 1 . . . . . . . . 4102 1 397 . 1 1 69 69 ASP N N 15 121.1 0.2 . 1 . . . . . . . . 4102 1 398 . 1 1 70 70 SER HA H 1 4.18 0.02 . 1 . . . . . . . . 4102 1 399 . 1 1 70 70 SER H H 1 8.57 0.02 . 1 . . . . . . . . 4102 1 400 . 1 1 70 70 SER CA C 13 60.1 0.2 . 1 . . . . . . . . 4102 1 401 . 1 1 70 70 SER CB C 13 63.00 0.2 . 1 . . . . . . . . 4102 1 402 . 1 1 70 70 SER C C 13 175.00 0.2 . 1 . . . . . . . . 4102 1 403 . 1 1 70 70 SER N N 15 113.5 0.2 . 1 . . . . . . . . 4102 1 404 . 1 1 71 71 LEU HA H 1 4.22 0.02 . 1 . . . . . . . . 4102 1 405 . 1 1 71 71 LEU H H 1 6.61 0.02 . 1 . . . . . . . . 4102 1 406 . 1 1 71 71 LEU CA C 13 53.6 0.2 . 1 . . . . . . . . 4102 1 407 . 1 1 71 71 LEU C C 13 176.6 0.2 . 1 . . . . . . . . 4102 1 408 . 1 1 71 71 LEU N N 15 116.00 0.2 . 1 . . . . . . . . 4102 1 409 . 1 1 72 72 HIS HA H 1 4.49 0.02 . 1 . . . . . . . . 4102 1 410 . 1 1 72 72 HIS H H 1 6.79 0.02 . 1 . . . . . . . . 4102 1 411 . 1 1 72 72 HIS CA C 13 55.5 0.2 . 1 . . . . . . . . 4102 1 412 . 1 1 72 72 HIS CB C 13 25.7 0.2 . 1 . . . . . . . . 4102 1 413 . 1 1 72 72 HIS C C 13 173.4 0.2 . 1 . . . . . . . . 4102 1 414 . 1 1 72 72 HIS N N 15 113.8 0.2 . 1 . . . . . . . . 4102 1 415 . 1 1 73 73 ALA HA H 1 4.91 0.02 . 1 . . . . . . . . 4102 1 416 . 1 1 73 73 ALA H H 1 7.36 0.02 . 1 . . . . . . . . 4102 1 417 . 1 1 73 73 ALA CA C 13 49.6 0.2 . 1 . . . . . . . . 4102 1 418 . 1 1 73 73 ALA CB C 13 22.2 0.2 . 1 . . . . . . . . 4102 1 419 . 1 1 73 73 ALA C C 13 174.3 0.2 . 1 . . . . . . . . 4102 1 420 . 1 1 73 73 ALA N N 15 120.3 0.2 . 1 . . . . . . . . 4102 1 421 . 1 1 74 74 LYS HA H 1 4.61 0.02 . 1 . . . . . . . . 4102 1 422 . 1 1 74 74 LYS H H 1 7.68 0.02 . 1 . . . . . . . . 4102 1 423 . 1 1 74 74 LYS CA C 13 53.9 0.2 . 1 . . . . . . . . 4102 1 424 . 1 1 74 74 LYS CB C 13 34.6 0.2 . 1 . . . . . . . . 4102 1 425 . 1 1 74 74 LYS C C 13 176.5 0.2 . 1 . . . . . . . . 4102 1 426 . 1 1 74 74 LYS N N 15 120.2 0.2 . 1 . . . . . . . . 4102 1 427 . 1 1 75 75 VAL HA H 1 4.41 0.02 . 1 . . . . . . . . 4102 1 428 . 1 1 75 75 VAL H H 1 9.00 0.02 . 1 . . . . . . . . 4102 1 429 . 1 1 75 75 VAL CA C 13 62.8 0.2 . 1 . . . . . . . . 4102 1 430 . 1 1 75 75 VAL CB C 13 30.4 0.2 . 1 . . . . . . . . 4102 1 431 . 1 1 75 75 VAL C C 13 175.7 0.2 . 1 . . . . . . . . 4102 1 432 . 1 1 75 75 VAL N N 15 127.6 0.2 . 1 . . . . . . . . 4102 1 433 . 1 1 76 76 THR HA H 1 4.87 0.02 . 1 . . . . . . . . 4102 1 434 . 1 1 76 76 THR H H 1 9.24 0.02 . 1 . . . . . . . . 4102 1 435 . 1 1 76 76 THR CA C 13 61.3 0.2 . 1 . . . . . . . . 4102 1 436 . 1 1 76 76 THR CB C 13 70.8 0.2 . 1 . . . . . . . . 4102 1 437 . 1 1 76 76 THR C C 13 176.3 0.2 . 1 . . . . . . . . 4102 1 438 . 1 1 76 76 THR N N 15 118.2 0.2 . 1 . . . . . . . . 4102 1 439 . 1 1 77 77 THR HA H 1 5.41 0.02 . 1 . . . . . . . . 4102 1 440 . 1 1 77 77 THR H H 1 7.74 0.02 . 1 . . . . . . . . 4102 1 441 . 1 1 77 77 THR CA C 13 63.4 0.2 . 1 . . . . . . . . 4102 1 442 . 1 1 77 77 THR CB C 13 73.2 0.2 . 1 . . . . . . . . 4102 1 443 . 1 1 77 77 THR C C 13 171.6 0.2 . 1 . . . . . . . . 4102 1 444 . 1 1 77 77 THR N N 15 121.2 0.2 . 1 . . . . . . . . 4102 1 445 . 1 1 78 78 PHE HA H 1 6.04 0.02 . 1 . . . . . . . . 4102 1 446 . 1 1 78 78 PHE H H 1 9.2 0.02 . 1 . . . . . . . . 4102 1 447 . 1 1 78 78 PHE CA C 13 56.2 0.2 . 1 . . . . . . . . 4102 1 448 . 1 1 78 78 PHE CB C 13 43.3 0.2 . 1 . . . . . . . . 4102 1 449 . 1 1 78 78 PHE C C 13 173.00 0.2 . 1 . . . . . . . . 4102 1 450 . 1 1 78 78 PHE N N 15 128.00 0.2 . 1 . . . . . . . . 4102 1 451 . 1 1 79 79 ILE HA H 1 5.27 0.02 . 1 . . . . . . . . 4102 1 452 . 1 1 79 79 ILE H H 1 7.53 0.02 . 1 . . . . . . . . 4102 1 453 . 1 1 79 79 ILE CA C 13 57.5 0.2 . 1 . . . . . . . . 4102 1 454 . 1 1 79 79 ILE C C 13 174.7 0.2 . 1 . . . . . . . . 4102 1 455 . 1 1 79 79 ILE N N 15 127.3 0.2 . 1 . . . . . . . . 4102 1 456 . 1 1 80 80 PRO HA H 1 5.12 0.02 . 1 . . . . . . . . 4102 1 457 . 1 1 80 80 PRO CA C 13 60.4 0.2 . 1 . . . . . . . . 4102 1 458 . 1 1 80 80 PRO C C 13 176.9 0.2 . 1 . . . . . . . . 4102 1 459 . 1 1 81 81 ASP HA H 1 4.46 0.02 . 1 . . . . . . . . 4102 1 460 . 1 1 81 81 ASP H H 1 10.09 0.02 . 1 . . . . . . . . 4102 1 461 . 1 1 81 81 ASP CA C 13 58.4 0.2 . 1 . . . . . . . . 4102 1 462 . 1 1 81 81 ASP CB C 13 42.00 0.2 . 1 . . . . . . . . 4102 1 463 . 1 1 81 81 ASP C C 13 174.4 0.2 . 1 . . . . . . . . 4102 1 464 . 1 1 81 81 ASP N N 15 120.4 0.2 . 1 . . . . . . . . 4102 1 465 . 1 1 82 82 HIS HA H 1 4.66 0.02 . 1 . . . . . . . . 4102 1 466 . 1 1 82 82 HIS H H 1 7.65 0.02 . 1 . . . . . . . . 4102 1 467 . 1 1 82 82 HIS CA C 13 56.4 0.2 . 1 . . . . . . . . 4102 1 468 . 1 1 82 82 HIS C C 13 175.8 0.2 . 1 . . . . . . . . 4102 1 469 . 1 1 82 82 HIS N N 15 106.9 0.2 . 1 . . . . . . . . 4102 1 470 . 1 1 83 83 TRP CA C 13 58.4 0.2 . 1 . . . . . . . . 4102 1 471 . 1 1 83 83 TRP CB C 13 28.4 0.2 . 1 . . . . . . . . 4102 1 472 . 1 1 83 83 TRP C C 13 173.7 0.2 . 1 . . . . . . . . 4102 1 473 . 1 1 84 84 HIS HA H 1 4.21 0.02 . 1 . . . . . . . . 4102 1 474 . 1 1 84 84 HIS H H 1 5.53 0.02 . 1 . . . . . . . . 4102 1 475 . 1 1 84 84 HIS CA C 13 54.3 0.2 . 1 . . . . . . . . 4102 1 476 . 1 1 84 84 HIS CB C 13 33.2 0.2 . 1 . . . . . . . . 4102 1 477 . 1 1 84 84 HIS C C 13 177.6 0.2 . 1 . . . . . . . . 4102 1 478 . 1 1 84 84 HIS N N 15 114.3 0.2 . 1 . . . . . . . . 4102 1 479 . 1 1 85 85 GLY H H 1 9.18 0.02 . 1 . . . . . . . . 4102 1 480 . 1 1 85 85 GLY CA C 13 48.00 0.2 . 1 . . . . . . . . 4102 1 481 . 1 1 85 85 GLY C C 13 173.6 0.2 . 1 . . . . . . . . 4102 1 482 . 1 1 85 85 GLY N N 15 111.00 0.2 . 1 . . . . . . . . 4102 1 483 . 1 1 86 86 ASP HA H 1 4.43 0.02 . 1 . . . . . . . . 4102 1 484 . 1 1 86 86 ASP H H 1 8.97 0.02 . 1 . . . . . . . . 4102 1 485 . 1 1 86 86 ASP CA C 13 53.5 0.2 . 1 . . . . . . . . 4102 1 486 . 1 1 86 86 ASP CB C 13 36.9 0.2 . 1 . . . . . . . . 4102 1 487 . 1 1 86 86 ASP C C 13 171.4 0.2 . 1 . . . . . . . . 4102 1 488 . 1 1 86 86 ASP N N 15 112.5 0.2 . 1 . . . . . . . . 4102 1 489 . 1 1 87 87 CYS HA H 1 4.56 0.02 . 1 . . . . . . . . 4102 1 490 . 1 1 87 87 CYS H H 1 7.87 0.02 . 1 . . . . . . . . 4102 1 491 . 1 1 87 87 CYS CA C 13 59.3 0.2 . 1 . . . . . . . . 4102 1 492 . 1 1 87 87 CYS CB C 13 31.7 0.2 . 1 . . . . . . . . 4102 1 493 . 1 1 87 87 CYS C C 13 176.7 0.2 . 1 . . . . . . . . 4102 1 494 . 1 1 87 87 CYS N N 15 113.9 0.2 . 1 . . . . . . . . 4102 1 495 . 1 1 88 88 LEU HA H 1 4.8 0.02 . 1 . . . . . . . . 4102 1 496 . 1 1 88 88 LEU H H 1 7.5 0.02 . 1 . . . . . . . . 4102 1 497 . 1 1 88 88 LEU CA C 13 61.00 0.2 . 1 . . . . . . . . 4102 1 498 . 1 1 88 88 LEU CB C 13 41.6 0.2 . 1 . . . . . . . . 4102 1 499 . 1 1 88 88 LEU C C 13 177.4 0.2 . 1 . . . . . . . . 4102 1 500 . 1 1 88 88 LEU N N 15 112.4 0.2 . 1 . . . . . . . . 4102 1 501 . 1 1 89 89 GLY H H 1 8.27 0.02 . 1 . . . . . . . . 4102 1 502 . 1 1 89 89 GLY CA C 13 47.8 0.2 . 1 . . . . . . . . 4102 1 503 . 1 1 89 89 GLY C C 13 174.9 0.2 . 1 . . . . . . . . 4102 1 504 . 1 1 89 89 GLY N N 15 114.00 0.2 . 1 . . . . . . . . 4102 1 505 . 1 1 90 90 GLY HA2 H 1 4.44 0.02 . 2 . . . . . . . . 4102 1 506 . 1 1 90 90 GLY HA3 H 1 4.44 0.02 . 2 . . . . . . . . 4102 1 507 . 1 1 90 90 GLY H H 1 8.65 0.02 . 1 . . . . . . . . 4102 1 508 . 1 1 90 90 GLY CA C 13 43.8 0.2 . 1 . . . . . . . . 4102 1 509 . 1 1 90 90 GLY C C 13 175.4 0.2 . 1 . . . . . . . . 4102 1 510 . 1 1 90 90 GLY N N 15 108.3 0.2 . 1 . . . . . . . . 4102 1 511 . 1 1 91 91 LEU HA H 1 4.8 0.02 . 1 . . . . . . . . 4102 1 512 . 1 1 91 91 LEU H H 1 7.95 0.02 . 1 . . . . . . . . 4102 1 513 . 1 1 91 91 LEU CA C 13 56.9 0.2 . 1 . . . . . . . . 4102 1 514 . 1 1 91 91 LEU CB C 13 41.7 0.2 . 1 . . . . . . . . 4102 1 515 . 1 1 91 91 LEU C C 13 176.9 0.2 . 1 . . . . . . . . 4102 1 516 . 1 1 91 91 LEU N N 15 121.7 0.2 . 1 . . . . . . . . 4102 1 517 . 1 1 92 92 GLY H H 1 9.32 0.02 . 1 . . . . . . . . 4102 1 518 . 1 1 92 92 GLY CA C 13 47.00 0.2 . 1 . . . . . . . . 4102 1 519 . 1 1 92 92 GLY C C 13 176.3 0.2 . 1 . . . . . . . . 4102 1 520 . 1 1 92 92 GLY N N 15 109.5 0.2 . 1 . . . . . . . . 4102 1 521 . 1 1 93 93 TYR HA H 1 3.93 0.02 . 1 . . . . . . . . 4102 1 522 . 1 1 93 93 TYR H H 1 7.36 0.02 . 1 . . . . . . . . 4102 1 523 . 1 1 93 93 TYR CA C 13 61.7 0.2 . 1 . . . . . . . . 4102 1 524 . 1 1 93 93 TYR CB C 13 37.5 0.2 . 1 . . . . . . . . 4102 1 525 . 1 1 93 93 TYR C C 13 176.6 0.2 . 1 . . . . . . . . 4102 1 526 . 1 1 93 93 TYR N N 15 123.00 0.2 . 1 . . . . . . . . 4102 1 527 . 1 1 94 94 LEU HA H 1 3.49 0.02 . 1 . . . . . . . . 4102 1 528 . 1 1 94 94 LEU H H 1 7.24 0.02 . 1 . . . . . . . . 4102 1 529 . 1 1 94 94 LEU CA C 13 57.1 0.2 . 1 . . . . . . . . 4102 1 530 . 1 1 94 94 LEU CB C 13 40.1 0.2 . 1 . . . . . . . . 4102 1 531 . 1 1 94 94 LEU C C 13 179.3 0.2 . 1 . . . . . . . . 4102 1 532 . 1 1 94 94 LEU N N 15 116.4 0.2 . 1 . . . . . . . . 4102 1 533 . 1 1 95 95 GLN HA H 1 4.03 0.02 . 1 . . . . . . . . 4102 1 534 . 1 1 95 95 GLN H H 1 8.69 0.02 . 1 . . . . . . . . 4102 1 535 . 1 1 95 95 GLN CA C 13 59.3 0.2 . 1 . . . . . . . . 4102 1 536 . 1 1 95 95 GLN CB C 13 27.3 0.2 . 1 . . . . . . . . 4102 1 537 . 1 1 95 95 GLN C C 13 180.2 0.2 . 1 . . . . . . . . 4102 1 538 . 1 1 95 95 GLN N N 15 119.00 0.2 . 1 . . . . . . . . 4102 1 539 . 1 1 96 96 ARG HA H 1 4.12 0.02 . 1 . . . . . . . . 4102 1 540 . 1 1 96 96 ARG H H 1 7.76 0.02 . 1 . . . . . . . . 4102 1 541 . 1 1 96 96 ARG CA C 13 59.00 0.2 . 1 . . . . . . . . 4102 1 542 . 1 1 96 96 ARG CB C 13 29.5 0.2 . 1 . . . . . . . . 4102 1 543 . 1 1 96 96 ARG C C 13 178.00 0.2 . 1 . . . . . . . . 4102 1 544 . 1 1 96 96 ARG N N 15 121.7 0.2 . 1 . . . . . . . . 4102 1 545 . 1 1 97 97 LYS HA H 1 4.27 0.02 . 1 . . . . . . . . 4102 1 546 . 1 1 97 97 LYS H H 1 7.25 0.02 . 1 . . . . . . . . 4102 1 547 . 1 1 97 97 LYS CA C 13 54.1 0.2 . 1 . . . . . . . . 4102 1 548 . 1 1 97 97 LYS CB C 13 31.3 0.2 . 1 . . . . . . . . 4102 1 549 . 1 1 97 97 LYS C C 13 177.1 0.2 . 1 . . . . . . . . 4102 1 550 . 1 1 97 97 LYS N N 15 117.5 0.2 . 1 . . . . . . . . 4102 1 551 . 1 1 98 98 GLY HA2 H 1 3.95 0.02 . 2 . . . . . . . . 4102 1 552 . 1 1 98 98 GLY HA3 H 1 3.95 0.02 . 2 . . . . . . . . 4102 1 553 . 1 1 98 98 GLY H H 1 7.76 0.02 . 1 . . . . . . . . 4102 1 554 . 1 1 98 98 GLY CA C 13 45.8 0.2 . 1 . . . . . . . . 4102 1 555 . 1 1 98 98 GLY C C 13 174.4 0.2 . 1 . . . . . . . . 4102 1 556 . 1 1 98 98 GLY N N 15 108.9 0.2 . 1 . . . . . . . . 4102 1 557 . 1 1 99 99 VAL HA H 1 3.69 0.02 . 1 . . . . . . . . 4102 1 558 . 1 1 99 99 VAL H H 1 7.6 0.02 . 1 . . . . . . . . 4102 1 559 . 1 1 99 99 VAL CA C 13 63.1 0.2 . 1 . . . . . . . . 4102 1 560 . 1 1 99 99 VAL CB C 13 32.2 0.2 . 1 . . . . . . . . 4102 1 561 . 1 1 99 99 VAL C C 13 175.6 0.2 . 1 . . . . . . . . 4102 1 562 . 1 1 99 99 VAL N N 15 122.1 0.2 . 1 . . . . . . . . 4102 1 563 . 1 1 100 100 GLN HA H 1 4.76 0.02 . 1 . . . . . . . . 4102 1 564 . 1 1 100 100 GLN H H 1 8.15 0.02 . 1 . . . . . . . . 4102 1 565 . 1 1 100 100 GLN CA C 13 55.7 0.2 . 1 . . . . . . . . 4102 1 566 . 1 1 100 100 GLN CB C 13 30.4 0.2 . 1 . . . . . . . . 4102 1 567 . 1 1 100 100 GLN C C 13 174.7 0.2 . 1 . . . . . . . . 4102 1 568 . 1 1 100 100 GLN N N 15 128.3 0.2 . 1 . . . . . . . . 4102 1 569 . 1 1 101 101 SER HA H 1 6.14 0.02 . 1 . . . . . . . . 4102 1 570 . 1 1 101 101 SER H H 1 8.3 0.02 . 1 . . . . . . . . 4102 1 571 . 1 1 101 101 SER CA C 13 56.00 0.2 . 1 . . . . . . . . 4102 1 572 . 1 1 101 101 SER CB C 13 67.4 0.2 . 1 . . . . . . . . 4102 1 573 . 1 1 101 101 SER C C 13 172.2 0.2 . 1 . . . . . . . . 4102 1 574 . 1 1 101 101 SER N N 15 116.6 0.2 . 1 . . . . . . . . 4102 1 575 . 1 1 102 102 TYR HA H 1 5.71 0.02 . 1 . . . . . . . . 4102 1 576 . 1 1 102 102 TYR H H 1 8.68 0.02 . 1 . . . . . . . . 4102 1 577 . 1 1 102 102 TYR CA C 13 55.6 0.2 . 1 . . . . . . . . 4102 1 578 . 1 1 102 102 TYR CB C 13 41.8 0.2 . 1 . . . . . . . . 4102 1 579 . 1 1 102 102 TYR C C 13 174.2 0.2 . 1 . . . . . . . . 4102 1 580 . 1 1 102 102 TYR N N 15 122.7 0.2 . 1 . . . . . . . . 4102 1 581 . 1 1 103 103 ALA HA H 1 4.68 0.02 . 1 . . . . . . . . 4102 1 582 . 1 1 103 103 ALA H H 1 9.03 0.02 . 1 . . . . . . . . 4102 1 583 . 1 1 103 103 ALA CA C 13 50.4 0.2 . 1 . . . . . . . . 4102 1 584 . 1 1 103 103 ALA CB C 13 24.00 0.2 . 1 . . . . . . . . 4102 1 585 . 1 1 103 103 ALA C C 13 174.3 0.2 . 1 . . . . . . . . 4102 1 586 . 1 1 103 103 ALA N N 15 118.1 0.2 . 1 . . . . . . . . 4102 1 587 . 1 1 104 104 ASN HA H 1 3.2 0.02 . 1 . . . . . . . . 4102 1 588 . 1 1 104 104 ASN H H 1 8.6 0.02 . 1 . . . . . . . . 4102 1 589 . 1 1 104 104 ASN CA C 13 51.9 0.2 . 1 . . . . . . . . 4102 1 590 . 1 1 104 104 ASN CB C 13 36.2 0.2 . 1 . . . . . . . . 4102 1 591 . 1 1 104 104 ASN C C 13 177.9 0.2 . 1 . . . . . . . . 4102 1 592 . 1 1 104 104 ASN N N 15 118.9 0.2 . 1 . . . . . . . . 4102 1 593 . 1 1 105 105 GLN HA H 1 4.08 0.02 . 1 . . . . . . . . 4102 1 594 . 1 1 105 105 GLN H H 1 9.57 0.02 . 1 . . . . . . . . 4102 1 595 . 1 1 105 105 GLN CA C 13 58.1 0.2 . 1 . . . . . . . . 4102 1 596 . 1 1 105 105 GLN CB C 13 27.6 0.2 . 1 . . . . . . . . 4102 1 597 . 1 1 105 105 GLN C C 13 177.1 0.2 . 1 . . . . . . . . 4102 1 598 . 1 1 105 105 GLN N N 15 133.2 0.2 . 1 . . . . . . . . 4102 1 599 . 1 1 106 106 MET HA H 1 4.38 0.02 . 1 . . . . . . . . 4102 1 600 . 1 1 106 106 MET H H 1 7.45 0.02 . 1 . . . . . . . . 4102 1 601 . 1 1 106 106 MET CA C 13 58.3 0.2 . 1 . . . . . . . . 4102 1 602 . 1 1 106 106 MET CB C 13 35.0 0.2 . 1 . . . . . . . . 4102 1 603 . 1 1 106 106 MET C C 13 178.4 0.2 . 1 . . . . . . . . 4102 1 604 . 1 1 106 106 MET N N 15 113.6 0.2 . 1 . . . . . . . . 4102 1 605 . 1 1 107 107 THR HA H 1 4.06 0.02 . 1 . . . . . . . . 4102 1 606 . 1 1 107 107 THR H H 1 7.15 0.02 . 1 . . . . . . . . 4102 1 607 . 1 1 107 107 THR CA C 13 65.7 0.2 . 1 . . . . . . . . 4102 1 608 . 1 1 107 107 THR C C 13 175.9 0.2 . 1 . . . . . . . . 4102 1 609 . 1 1 107 107 THR N N 15 117.1 0.2 . 1 . . . . . . . . 4102 1 610 . 1 1 108 108 ILE HA H 1 3.25 0.02 . 1 . . . . . . . . 4102 1 611 . 1 1 108 108 ILE H H 1 7.28 0.02 . 1 . . . . . . . . 4102 1 612 . 1 1 108 108 ILE CA C 13 66.6 0.2 . 1 . . . . . . . . 4102 1 613 . 1 1 108 108 ILE C C 13 176.5 0.2 . 1 . . . . . . . . 4102 1 614 . 1 1 108 108 ILE N N 15 122.5 0.2 . 1 . . . . . . . . 4102 1 615 . 1 1 109 109 ASP HA H 1 5.29 0.02 . 1 . . . . . . . . 4102 1 616 . 1 1 109 109 ASP CA C 13 57.6 0.2 . 1 . . . . . . . . 4102 1 617 . 1 1 109 109 ASP CB C 13 42.3 0.2 . 1 . . . . . . . . 4102 1 618 . 1 1 109 109 ASP C C 13 179.7 0.2 . 1 . . . . . . . . 4102 1 619 . 1 1 110 110 LEU HA H 1 4.18 0.02 . 1 . . . . . . . . 4102 1 620 . 1 1 110 110 LEU H H 1 7.69 0.02 . 1 . . . . . . . . 4102 1 621 . 1 1 110 110 LEU CA C 13 58.00 0.2 . 1 . . . . . . . . 4102 1 622 . 1 1 110 110 LEU CB C 13 41.5 0.2 . 1 . . . . . . . . 4102 1 623 . 1 1 110 110 LEU C C 13 177.9 0.2 . 1 . . . . . . . . 4102 1 624 . 1 1 110 110 LEU N N 15 122.6 0.2 . 1 . . . . . . . . 4102 1 625 . 1 1 111 111 ALA HA H 1 4.67 0.02 . 1 . . . . . . . . 4102 1 626 . 1 1 111 111 ALA H H 1 8.54 0.02 . 1 . . . . . . . . 4102 1 627 . 1 1 111 111 ALA CA C 13 55.7 0.2 . 1 . . . . . . . . 4102 1 628 . 1 1 111 111 ALA CB C 13 22.8 0.2 . 1 . . . . . . . . 4102 1 629 . 1 1 111 111 ALA C C 13 179.7 0.2 . 1 . . . . . . . . 4102 1 630 . 1 1 111 111 ALA N N 15 122.5 0.2 . 1 . . . . . . . . 4102 1 631 . 1 1 112 112 LYS HA H 1 3.88 0.02 . 1 . . . . . . . . 4102 1 632 . 1 1 112 112 LYS H H 1 8.61 0.02 . 1 . . . . . . . . 4102 1 633 . 1 1 112 112 LYS CA C 13 59.5 0.2 . 1 . . . . . . . . 4102 1 634 . 1 1 112 112 LYS CB C 13 32.3 0.2 . 1 . . . . . . . . 4102 1 635 . 1 1 112 112 LYS C C 13 180.3 0.2 . 1 . . . . . . . . 4102 1 636 . 1 1 112 112 LYS N N 15 117.2 0.2 . 1 . . . . . . . . 4102 1 637 . 1 1 113 113 GLU HA H 1 4.01 0.02 . 1 . . . . . . . . 4102 1 638 . 1 1 113 113 GLU H H 1 7.72 0.02 . 1 . . . . . . . . 4102 1 639 . 1 1 113 113 GLU CA C 13 58.8 0.2 . 1 . . . . . . . . 4102 1 640 . 1 1 113 113 GLU CB C 13 29.7 0.2 . 1 . . . . . . . . 4102 1 641 . 1 1 113 113 GLU C C 13 178.2 0.2 . 1 . . . . . . . . 4102 1 642 . 1 1 113 113 GLU N N 15 120.5 0.2 . 1 . . . . . . . . 4102 1 643 . 1 1 114 114 LYS HA H 1 4.25 0.02 . 1 . . . . . . . . 4102 1 644 . 1 1 114 114 LYS H H 1 7.8 0.02 . 1 . . . . . . . . 4102 1 645 . 1 1 114 114 LYS CA C 13 55.9 0.2 . 1 . . . . . . . . 4102 1 646 . 1 1 114 114 LYS CB C 13 33.7 0.2 . 1 . . . . . . . . 4102 1 647 . 1 1 114 114 LYS C C 13 176.7 0.2 . 1 . . . . . . . . 4102 1 648 . 1 1 114 114 LYS N N 15 116.7 0.2 . 1 . . . . . . . . 4102 1 649 . 1 1 115 115 GLY HA2 H 1 4.02 0.02 . 2 . . . . . . . . 4102 1 650 . 1 1 115 115 GLY HA3 H 1 4.02 0.02 . 2 . . . . . . . . 4102 1 651 . 1 1 115 115 GLY H H 1 7.76 0.02 . 1 . . . . . . . . 4102 1 652 . 1 1 115 115 GLY CA C 13 46.4 0.2 . 1 . . . . . . . . 4102 1 653 . 1 1 115 115 GLY C C 13 174.7 0.2 . 1 . . . . . . . . 4102 1 654 . 1 1 115 115 GLY N N 15 109.6 0.2 . 1 . . . . . . . . 4102 1 655 . 1 1 116 116 LEU HA H 1 4.67 0.02 . 1 . . . . . . . . 4102 1 656 . 1 1 116 116 LEU H H 1 8.17 0.02 . 1 . . . . . . . . 4102 1 657 . 1 1 116 116 LEU CA C 13 52.7 0.2 . 1 . . . . . . . . 4102 1 658 . 1 1 116 116 LEU C C 13 173.00 0.2 . 1 . . . . . . . . 4102 1 659 . 1 1 116 116 LEU N N 15 123.4 0.2 . 1 . . . . . . . . 4102 1 660 . 1 1 120 120 GLU HA H 1 3.86 0.02 . 1 . . . . . . . . 4102 1 661 . 1 1 120 120 GLU CA C 13 59.4 0.2 . 1 . . . . . . . . 4102 1 662 . 1 1 120 120 GLU CB C 13 30.7 0.2 . 1 . . . . . . . . 4102 1 663 . 1 1 120 120 GLU C C 13 176.4 0.2 . 1 . . . . . . . . 4102 1 664 . 1 1 121 121 HIS HA H 1 4.97 0.02 . 1 . . . . . . . . 4102 1 665 . 1 1 121 121 HIS H H 1 7.72 0.02 . 1 . . . . . . . . 4102 1 666 . 1 1 121 121 HIS CA C 13 54.8 0.2 . 1 . . . . . . . . 4102 1 667 . 1 1 121 121 HIS CB C 13 31.7 0.2 . 1 . . . . . . . . 4102 1 668 . 1 1 121 121 HIS C C 13 174.00 0.2 . 1 . . . . . . . . 4102 1 669 . 1 1 121 121 HIS N N 15 116.9 0.2 . 1 . . . . . . . . 4102 1 670 . 1 1 122 122 GLY HA2 H 1 5.69 0.02 . 2 . . . . . . . . 4102 1 671 . 1 1 122 122 GLY HA3 H 1 5.69 0.02 . 2 . . . . . . . . 4102 1 672 . 1 1 122 122 GLY H H 1 8.74 0.02 . 1 . . . . . . . . 4102 1 673 . 1 1 122 122 GLY CA C 13 44.1 0.2 . 1 . . . . . . . . 4102 1 674 . 1 1 122 122 GLY C C 13 174.1 0.2 . 1 . . . . . . . . 4102 1 675 . 1 1 122 122 GLY N N 15 112.00 0.2 . 1 . . . . . . . . 4102 1 676 . 1 1 123 123 PHE HA H 1 5.33 0.02 . 1 . . . . . . . . 4102 1 677 . 1 1 123 123 PHE H H 1 7.74 0.02 . 1 . . . . . . . . 4102 1 678 . 1 1 123 123 PHE CA C 13 55.6 0.2 . 1 . . . . . . . . 4102 1 679 . 1 1 123 123 PHE C C 13 173.3 0.2 . 1 . . . . . . . . 4102 1 680 . 1 1 123 123 PHE N N 15 116.2 0.2 . 1 . . . . . . . . 4102 1 681 . 1 1 124 124 THR HA H 1 4.2 0.02 . 1 . . . . . . . . 4102 1 682 . 1 1 124 124 THR H H 1 8.75 0.02 . 1 . . . . . . . . 4102 1 683 . 1 1 124 124 THR CA C 13 61.5 0.2 . 1 . . . . . . . . 4102 1 684 . 1 1 124 124 THR CB C 13 70.4 0.2 . 1 . . . . . . . . 4102 1 685 . 1 1 124 124 THR C C 13 173.3 0.2 . 1 . . . . . . . . 4102 1 686 . 1 1 124 124 THR N N 15 113.2 0.2 . 1 . . . . . . . . 4102 1 687 . 1 1 125 125 ASP HA H 1 5.2 0.02 . 1 . . . . . . . . 4102 1 688 . 1 1 125 125 ASP H H 1 9.06 0.02 . 1 . . . . . . . . 4102 1 689 . 1 1 125 125 ASP CA C 13 57.5 0.2 . 1 . . . . . . . . 4102 1 690 . 1 1 125 125 ASP CB C 13 41.8 0.2 . 1 . . . . . . . . 4102 1 691 . 1 1 125 125 ASP C C 13 175.00 0.2 . 1 . . . . . . . . 4102 1 692 . 1 1 125 125 ASP N N 15 122.5 0.2 . 1 . . . . . . . . 4102 1 693 . 1 1 126 126 SER HA H 1 4.99 0.02 . 1 . . . . . . . . 4102 1 694 . 1 1 126 126 SER H H 1 8.94 0.02 . 1 . . . . . . . . 4102 1 695 . 1 1 126 126 SER CA C 13 57.00 0.2 . 1 . . . . . . . . 4102 1 696 . 1 1 126 126 SER CB C 13 66.1 0.2 . 1 . . . . . . . . 4102 1 697 . 1 1 126 126 SER C C 13 172.00 0.2 . 1 . . . . . . . . 4102 1 698 . 1 1 126 126 SER N N 15 115.9 0.2 . 1 . . . . . . . . 4102 1 699 . 1 1 127 127 LEU HA H 1 4.25 0.02 . 1 . . . . . . . . 4102 1 700 . 1 1 127 127 LEU H H 1 7.7 0.02 . 1 . . . . . . . . 4102 1 701 . 1 1 127 127 LEU CA C 13 54.8 0.2 . 1 . . . . . . . . 4102 1 702 . 1 1 127 127 LEU CB C 13 45.8 0.2 . 1 . . . . . . . . 4102 1 703 . 1 1 127 127 LEU C C 13 174.7 0.2 . 1 . . . . . . . . 4102 1 704 . 1 1 127 127 LEU N N 15 121.8 0.2 . 1 . . . . . . . . 4102 1 705 . 1 1 128 128 THR HA H 1 4.85 0.02 . 1 . . . . . . . . 4102 1 706 . 1 1 128 128 THR H H 1 8.79 0.02 . 1 . . . . . . . . 4102 1 707 . 1 1 128 128 THR CA C 13 62.00 0.2 . 1 . . . . . . . . 4102 1 708 . 1 1 128 128 THR CB C 13 69.00 0.2 . 1 . . . . . . . . 4102 1 709 . 1 1 128 128 THR C C 13 173.5 0.2 . 1 . . . . . . . . 4102 1 710 . 1 1 128 128 THR N N 15 125.5 0.2 . 1 . . . . . . . . 4102 1 711 . 1 1 129 129 VAL HA H 1 3.78 0.02 . 1 . . . . . . . . 4102 1 712 . 1 1 129 129 VAL H H 1 8.94 0.02 . 1 . . . . . . . . 4102 1 713 . 1 1 129 129 VAL CA C 13 60.7 0.2 . 1 . . . . . . . . 4102 1 714 . 1 1 129 129 VAL CB C 13 33.1 0.2 . 1 . . . . . . . . 4102 1 715 . 1 1 129 129 VAL C C 13 173.7 0.2 . 1 . . . . . . . . 4102 1 716 . 1 1 129 129 VAL N N 15 131.1 0.2 . 1 . . . . . . . . 4102 1 717 . 1 1 130 130 SER HA H 1 4.61 0.02 . 1 . . . . . . . . 4102 1 718 . 1 1 130 130 SER H H 1 8.54 0.02 . 1 . . . . . . . . 4102 1 719 . 1 1 130 130 SER CA C 13 55.8 0.2 . 1 . . . . . . . . 4102 1 720 . 1 1 130 130 SER CB C 13 63.8 0.2 . 1 . . . . . . . . 4102 1 721 . 1 1 130 130 SER C C 13 174.1 0.2 . 1 . . . . . . . . 4102 1 722 . 1 1 130 130 SER N N 15 120.8 0.2 . 1 . . . . . . . . 4102 1 723 . 1 1 131 131 LEU HA H 1 4.64 0.02 . 1 . . . . . . . . 4102 1 724 . 1 1 131 131 LEU H H 1 9.29 0.02 . 1 . . . . . . . . 4102 1 725 . 1 1 131 131 LEU CA C 13 52.3 0.2 . 1 . . . . . . . . 4102 1 726 . 1 1 131 131 LEU CB C 13 42.1 0.2 . 1 . . . . . . . . 4102 1 727 . 1 1 131 131 LEU C C 13 174.9 0.2 . 1 . . . . . . . . 4102 1 728 . 1 1 131 131 LEU N N 15 133.0 0.2 . 1 . . . . . . . . 4102 1 729 . 1 1 132 132 ASP HA H 1 4.29 0.02 . 1 . . . . . . . . 4102 1 730 . 1 1 132 132 ASP H H 1 8.91 0.02 . 1 . . . . . . . . 4102 1 731 . 1 1 132 132 ASP CA C 13 54.8 0.2 . 1 . . . . . . . . 4102 1 732 . 1 1 132 132 ASP CB C 13 40.9 0.2 . 1 . . . . . . . . 4102 1 733 . 1 1 132 132 ASP C C 13 174.2 0.2 . 1 . . . . . . . . 4102 1 734 . 1 1 132 132 ASP N N 15 128.1 0.2 . 1 . . . . . . . . 4102 1 735 . 1 1 133 133 GLY HA2 H 1 3.84 0.02 . 2 . . . . . . . . 4102 1 736 . 1 1 133 133 GLY HA3 H 1 3.84 0.02 . 2 . . . . . . . . 4102 1 737 . 1 1 133 133 GLY H H 1 7.24 0.02 . 1 . . . . . . . . 4102 1 738 . 1 1 133 133 GLY CA C 13 44.6 0.2 . 1 . . . . . . . . 4102 1 739 . 1 1 133 133 GLY C C 13 174.00 0.2 . 1 . . . . . . . . 4102 1 740 . 1 1 133 133 GLY N N 15 102.7 0.2 . 1 . . . . . . . . 4102 1 741 . 1 1 134 134 MET HA H 1 4.84 0.02 . 1 . . . . . . . . 4102 1 742 . 1 1 134 134 MET H H 1 7.34 0.02 . 1 . . . . . . . . 4102 1 743 . 1 1 134 134 MET CA C 13 52.4 0.2 . 1 . . . . . . . . 4102 1 744 . 1 1 134 134 MET C C 13 174.8 0.2 . 1 . . . . . . . . 4102 1 745 . 1 1 134 134 MET N N 15 123.6 0.2 . 1 . . . . . . . . 4102 1 746 . 1 1 135 135 PRO HA H 1 4.59 0.02 . 1 . . . . . . . . 4102 1 747 . 1 1 135 135 PRO CA C 13 63.00 0.2 . 1 . . . . . . . . 4102 1 748 . 1 1 135 135 PRO CB C 13 32.7 0.2 . 1 . . . . . . . . 4102 1 749 . 1 1 135 135 PRO C C 13 176.00 0.2 . 1 . . . . . . . . 4102 1 750 . 1 1 136 136 LEU HA H 1 4.65 0.02 . 1 . . . . . . . . 4102 1 751 . 1 1 136 136 LEU H H 1 8.96 0.02 . 1 . . . . . . . . 4102 1 752 . 1 1 136 136 LEU CA C 13 54.6 0.2 . 1 . . . . . . . . 4102 1 753 . 1 1 136 136 LEU CB C 13 41.5 0.2 . 1 . . . . . . . . 4102 1 754 . 1 1 136 136 LEU C C 13 175.5 0.2 . 1 . . . . . . . . 4102 1 755 . 1 1 136 136 LEU N N 15 124.1 0.2 . 1 . . . . . . . . 4102 1 756 . 1 1 137 137 GLN HA H 1 4.79 0.02 . 1 . . . . . . . . 4102 1 757 . 1 1 137 137 GLN H H 1 9.02 0.02 . 1 . . . . . . . . 4102 1 758 . 1 1 137 137 GLN CA C 13 55.7 0.2 . 1 . . . . . . . . 4102 1 759 . 1 1 137 137 GLN CB C 13 29.8 0.2 . 1 . . . . . . . . 4102 1 760 . 1 1 137 137 GLN C C 13 173.9 0.2 . 1 . . . . . . . . 4102 1 761 . 1 1 137 137 GLN N N 15 121.7 0.2 . 1 . . . . . . . . 4102 1 762 . 1 1 138 138 CYS HA H 1 5.18 0.02 . 1 . . . . . . . . 4102 1 763 . 1 1 138 138 CYS H H 1 8.86 0.02 . 1 . . . . . . . . 4102 1 764 . 1 1 138 138 CYS CA C 13 56.9 0.2 . 1 . . . . . . . . 4102 1 765 . 1 1 138 138 CYS CB C 13 30.00 0.2 . 1 . . . . . . . . 4102 1 766 . 1 1 138 138 CYS C C 13 174.8 0.2 . 1 . . . . . . . . 4102 1 767 . 1 1 138 138 CYS N N 15 124.2 0.2 . 1 . . . . . . . . 4102 1 768 . 1 1 139 139 TYR HA H 1 4.41 0.02 . 1 . . . . . . . . 4102 1 769 . 1 1 139 139 TYR H H 1 8.91 0.02 . 1 . . . . . . . . 4102 1 770 . 1 1 139 139 TYR CA C 13 57.8 0.2 . 1 . . . . . . . . 4102 1 771 . 1 1 139 139 TYR CB C 13 42.8 0.2 . 1 . . . . . . . . 4102 1 772 . 1 1 139 139 TYR C C 13 174.4 0.2 . 1 . . . . . . . . 4102 1 773 . 1 1 139 139 TYR N N 15 118.5 0.2 . 1 . . . . . . . . 4102 1 774 . 1 1 140 140 TYR HA H 1 5.16 0.02 . 1 . . . . . . . . 4102 1 775 . 1 1 140 140 TYR H H 1 9.21 0.02 . 1 . . . . . . . . 4102 1 776 . 1 1 140 140 TYR CA C 13 57.7 0.2 . 1 . . . . . . . . 4102 1 777 . 1 1 140 140 TYR CB C 13 38.7 0.2 . 1 . . . . . . . . 4102 1 778 . 1 1 140 140 TYR C C 13 174.9 0.2 . 1 . . . . . . . . 4102 1 779 . 1 1 140 140 TYR N N 15 121.6 0.2 . 1 . . . . . . . . 4102 1 780 . 1 1 141 141 LEU HA H 1 4.52 0.02 . 1 . . . . . . . . 4102 1 781 . 1 1 141 141 LEU H H 1 9.62 0.02 . 1 . . . . . . . . 4102 1 782 . 1 1 141 141 LEU CA C 13 53.4 0.2 . 1 . . . . . . . . 4102 1 783 . 1 1 141 141 LEU C C 13 173.8 0.2 . 1 . . . . . . . . 4102 1 784 . 1 1 141 141 LEU N N 15 130.6 0.2 . 1 . . . . . . . . 4102 1 785 . 1 1 142 142 GLY H H 1 5.1 0.02 . 1 . . . . . . . . 4102 1 786 . 1 1 142 142 GLY CA C 13 43.6 0.2 . 1 . . . . . . . . 4102 1 787 . 1 1 142 142 GLY C C 13 174.00 0.2 . 1 . . . . . . . . 4102 1 788 . 1 1 142 142 GLY N N 15 130.8 0.2 . 1 . . . . . . . . 4102 1 789 . 1 1 143 143 GLY H H 1 8.44 0.02 . 1 . . . . . . . . 4102 1 790 . 1 1 143 143 GLY CA C 13 44.9 0.2 . 1 . . . . . . . . 4102 1 791 . 1 1 143 143 GLY C C 13 173.5 0.2 . 1 . . . . . . . . 4102 1 792 . 1 1 143 143 GLY N N 15 104.1 0.2 . 1 . . . . . . . . 4102 1 793 . 1 1 144 144 GLY H H 1 7.08 0.02 . 1 . . . . . . . . 4102 1 794 . 1 1 144 144 GLY CA C 13 46.6 0.2 . 1 . . . . . . . . 4102 1 795 . 1 1 144 144 GLY C C 13 171.9 0.2 . 1 . . . . . . . . 4102 1 796 . 1 1 144 144 GLY N N 15 106.8 0.2 . 1 . . . . . . . . 4102 1 797 . 1 1 145 145 HIS HA H 1 2.82 0.02 . 1 . . . . . . . . 4102 1 798 . 1 1 145 145 HIS H H 1 5.79 0.02 . 1 . . . . . . . . 4102 1 799 . 1 1 145 145 HIS CA C 13 58.00 0.2 . 1 . . . . . . . . 4102 1 800 . 1 1 145 145 HIS CB C 13 23.7 0.2 . 1 . . . . . . . . 4102 1 801 . 1 1 145 145 HIS C C 13 171.4 0.2 . 1 . . . . . . . . 4102 1 802 . 1 1 145 145 HIS N N 15 131.4 0.2 . 1 . . . . . . . . 4102 1 803 . 1 1 146 146 ALA HA H 1 4.61 0.02 . 1 . . . . . . . . 4102 1 804 . 1 1 146 146 ALA H H 1 7.35 0.02 . 1 . . . . . . . . 4102 1 805 . 1 1 146 146 ALA CA C 13 49.00 0.2 . 1 . . . . . . . . 4102 1 806 . 1 1 146 146 ALA CB C 13 17.2 0.2 . 1 . . . . . . . . 4102 1 807 . 1 1 146 146 ALA C C 13 179.4 0.2 . 1 . . . . . . . . 4102 1 808 . 1 1 146 146 ALA N N 15 115.00 0.2 . 1 . . . . . . . . 4102 1 809 . 1 1 147 147 THR HA H 1 3.91 0.02 . 1 . . . . . . . . 4102 1 810 . 1 1 147 147 THR H H 1 8.49 0.02 . 1 . . . . . . . . 4102 1 811 . 1 1 147 147 THR CA C 13 65.5 0.2 . 1 . . . . . . . . 4102 1 812 . 1 1 147 147 THR CB C 13 68.00 0.2 . 1 . . . . . . . . 4102 1 813 . 1 1 147 147 THR C C 13 173.6 0.2 . 1 . . . . . . . . 4102 1 814 . 1 1 147 147 THR N N 15 117.1 0.2 . 1 . . . . . . . . 4102 1 815 . 1 1 148 148 ASP HA H 1 4.46 0.02 . 1 . . . . . . . . 4102 1 816 . 1 1 148 148 ASP H H 1 10.57 0.02 . 1 . . . . . . . . 4102 1 817 . 1 1 148 148 ASP CA C 13 52.8 0.2 . 1 . . . . . . . . 4102 1 818 . 1 1 148 148 ASP CB C 13 40.6 0.2 . 1 . . . . . . . . 4102 1 819 . 1 1 148 148 ASP C C 13 176.1 0.2 . 1 . . . . . . . . 4102 1 820 . 1 1 148 148 ASP N N 15 115.7 0.2 . 1 . . . . . . . . 4102 1 821 . 1 1 149 149 ASN HA H 1 4.85 0.02 . 1 . . . . . . . . 4102 1 822 . 1 1 149 149 ASN H H 1 6.94 0.02 . 1 . . . . . . . . 4102 1 823 . 1 1 149 149 ASN CA C 13 53.9 0.2 . 1 . . . . . . . . 4102 1 824 . 1 1 149 149 ASN C C 13 176.2 0.2 . 1 . . . . . . . . 4102 1 825 . 1 1 149 149 ASN N N 15 116.3 0.2 . 1 . . . . . . . . 4102 1 826 . 1 1 150 150 ILE HA H 1 5.35 0.02 . 1 . . . . . . . . 4102 1 827 . 1 1 150 150 ILE CA C 13 60.1 0.2 . 1 . . . . . . . . 4102 1 828 . 1 1 150 150 ILE CB C 13 41.9 0.2 . 1 . . . . . . . . 4102 1 829 . 1 1 150 150 ILE C C 13 173.4 0.2 . 1 . . . . . . . . 4102 1 830 . 1 1 151 151 VAL HA H 1 4.91 0.02 . 1 . . . . . . . . 4102 1 831 . 1 1 151 151 VAL H H 1 8.54 0.02 . 1 . . . . . . . . 4102 1 832 . 1 1 151 151 VAL CA C 13 60.1 0.2 . 1 . . . . . . . . 4102 1 833 . 1 1 151 151 VAL CB C 13 34.5 0.2 . 1 . . . . . . . . 4102 1 834 . 1 1 151 151 VAL C C 13 175.3 0.2 . 1 . . . . . . . . 4102 1 835 . 1 1 151 151 VAL N N 15 105.8 0.2 . 1 . . . . . . . . 4102 1 836 . 1 1 152 152 VAL HA H 1 5.11 0.02 . 1 . . . . . . . . 4102 1 837 . 1 1 152 152 VAL H H 1 8.13 0.02 . 1 . . . . . . . . 4102 1 838 . 1 1 152 152 VAL CA C 13 61.5 0.2 . 1 . . . . . . . . 4102 1 839 . 1 1 152 152 VAL CB C 13 34.7 0.2 . 1 . . . . . . . . 4102 1 840 . 1 1 152 152 VAL C C 13 172.9 0.2 . 1 . . . . . . . . 4102 1 841 . 1 1 152 152 VAL N N 15 119.1 0.2 . 1 . . . . . . . . 4102 1 842 . 1 1 153 153 TRP HA H 1 5.41 0.02 . 1 . . . . . . . . 4102 1 843 . 1 1 153 153 TRP H H 1 10.12 0.02 . 1 . . . . . . . . 4102 1 844 . 1 1 153 153 TRP CA C 13 53.6 0.2 . 1 . . . . . . . . 4102 1 845 . 1 1 153 153 TRP CB C 13 35.2 0.2 . 1 . . . . . . . . 4102 1 846 . 1 1 153 153 TRP C C 13 173.8 0.2 . 1 . . . . . . . . 4102 1 847 . 1 1 153 153 TRP N N 15 131.00 0.2 . 1 . . . . . . . . 4102 1 848 . 1 1 154 154 LEU HA H 1 5.07 0.02 . 1 . . . . . . . . 4102 1 849 . 1 1 154 154 LEU H H 1 7.86 0.02 . 1 . . . . . . . . 4102 1 850 . 1 1 154 154 LEU CA C 13 50.5 0.2 . 1 . . . . . . . . 4102 1 851 . 1 1 154 154 LEU C C 13 175.2 0.2 . 1 . . . . . . . . 4102 1 852 . 1 1 154 154 LEU N N 15 127.3 0.2 . 1 . . . . . . . . 4102 1 853 . 1 1 155 155 PRO HA H 1 3.42 0.02 . 1 . . . . . . . . 4102 1 854 . 1 1 155 155 PRO CA C 13 64.2 0.2 . 1 . . . . . . . . 4102 1 855 . 1 1 155 155 PRO CB C 13 32.8 0.2 . 1 . . . . . . . . 4102 1 856 . 1 1 155 155 PRO C C 13 179.1 0.2 . 1 . . . . . . . . 4102 1 857 . 1 1 156 156 THR HA H 1 4.17 0.02 . 1 . . . . . . . . 4102 1 858 . 1 1 156 156 THR H H 1 8.43 0.02 . 1 . . . . . . . . 4102 1 859 . 1 1 156 156 THR CA C 13 64.00 0.2 . 1 . . . . . . . . 4102 1 860 . 1 1 156 156 THR CB C 13 67.7 0.2 . 1 . . . . . . . . 4102 1 861 . 1 1 156 156 THR C C 13 174.9 0.2 . 1 . . . . . . . . 4102 1 862 . 1 1 156 156 THR N N 15 107.8 0.2 . 1 . . . . . . . . 4102 1 863 . 1 1 157 157 GLU HA H 1 4.37 0.02 . 1 . . . . . . . . 4102 1 864 . 1 1 157 157 GLU H H 1 6.81 0.02 . 1 . . . . . . . . 4102 1 865 . 1 1 157 157 GLU CA C 13 53.7 0.2 . 1 . . . . . . . . 4102 1 866 . 1 1 157 157 GLU CB C 13 31.8 0.2 . 1 . . . . . . . . 4102 1 867 . 1 1 157 157 GLU C C 13 175.4 0.2 . 1 . . . . . . . . 4102 1 868 . 1 1 157 157 GLU N N 15 116.9 0.2 . 1 . . . . . . . . 4102 1 869 . 1 1 158 158 ASN HA H 1 3.84 0.02 . 1 . . . . . . . . 4102 1 870 . 1 1 158 158 ASN H H 1 7.62 0.02 . 1 . . . . . . . . 4102 1 871 . 1 1 158 158 ASN CA C 13 55.00 0.2 . 1 . . . . . . . . 4102 1 872 . 1 1 158 158 ASN CB C 13 37.3 0.2 . 1 . . . . . . . . 4102 1 873 . 1 1 158 158 ASN C C 13 174.2 0.2 . 1 . . . . . . . . 4102 1 874 . 1 1 158 158 ASN N N 15 114.2 0.2 . 1 . . . . . . . . 4102 1 875 . 1 1 159 159 ILE HA H 1 4.9 0.02 . 1 . . . . . . . . 4102 1 876 . 1 1 159 159 ILE H H 1 6.32 0.02 . 1 . . . . . . . . 4102 1 877 . 1 1 159 159 ILE CA C 13 60.7 0.2 . 1 . . . . . . . . 4102 1 878 . 1 1 159 159 ILE CB C 13 42.4 0.2 . 1 . . . . . . . . 4102 1 879 . 1 1 159 159 ILE C C 13 171.4 0.2 . 1 . . . . . . . . 4102 1 880 . 1 1 159 159 ILE N N 15 115.9 0.2 . 1 . . . . . . . . 4102 1 881 . 1 1 160 160 LEU HA H 1 5.29 0.02 . 1 . . . . . . . . 4102 1 882 . 1 1 160 160 LEU H H 1 8.78 0.02 . 1 . . . . . . . . 4102 1 883 . 1 1 160 160 LEU CA C 13 52.7 0.2 . 1 . . . . . . . . 4102 1 884 . 1 1 160 160 LEU CB C 13 46.8 0.2 . 1 . . . . . . . . 4102 1 885 . 1 1 160 160 LEU C C 13 175.00 0.2 . 1 . . . . . . . . 4102 1 886 . 1 1 160 160 LEU N N 15 129.1 0.2 . 1 . . . . . . . . 4102 1 887 . 1 1 161 161 PHE HA H 1 5.32 0.02 . 1 . . . . . . . . 4102 1 888 . 1 1 161 161 PHE H H 1 9.89 0.02 . 1 . . . . . . . . 4102 1 889 . 1 1 161 161 PHE CA C 13 55.2 0.2 . 1 . . . . . . . . 4102 1 890 . 1 1 161 161 PHE CB C 13 37.7 0.2 . 1 . . . . . . . . 4102 1 891 . 1 1 161 161 PHE C C 13 174.5 0.2 . 1 . . . . . . . . 4102 1 892 . 1 1 161 161 PHE N N 15 129.4 0.2 . 1 . . . . . . . . 4102 1 893 . 1 1 162 162 GLY H H 1 8.28 0.02 . 1 . . . . . . . . 4102 1 894 . 1 1 162 162 GLY CA C 13 44.5 0.2 . 1 . . . . . . . . 4102 1 895 . 1 1 162 162 GLY C C 13 172.3 0.2 . 1 . . . . . . . . 4102 1 896 . 1 1 162 162 GLY N N 15 113.3 0.2 . 1 . . . . . . . . 4102 1 897 . 1 1 163 163 GLY HA2 H 1 3.28 0.02 . 2 . . . . . . . . 4102 1 898 . 1 1 163 163 GLY HA3 H 1 3.28 0.02 . 2 . . . . . . . . 4102 1 899 . 1 1 163 163 GLY H H 1 6.38 0.02 . 1 . . . . . . . . 4102 1 900 . 1 1 163 163 GLY CA C 13 46.00 0.2 . 1 . . . . . . . . 4102 1 901 . 1 1 163 163 GLY C C 13 176.6 0.2 . 1 . . . . . . . . 4102 1 902 . 1 1 163 163 GLY N N 15 101.5 0.2 . 1 . . . . . . . . 4102 1 903 . 1 1 164 164 CYS HA H 1 4.09 0.02 . 1 . . . . . . . . 4102 1 904 . 1 1 164 164 CYS H H 1 6.49 0.02 . 1 . . . . . . . . 4102 1 905 . 1 1 164 164 CYS CA C 13 62.4 0.2 . 1 . . . . . . . . 4102 1 906 . 1 1 164 164 CYS C C 13 174.8 0.2 . 1 . . . . . . . . 4102 1 907 . 1 1 164 164 CYS N N 15 120.6 0.2 . 1 . . . . . . . . 4102 1 908 . 1 1 165 165 MET HA H 1 4.19 0.02 . 1 . . . . . . . . 4102 1 909 . 1 1 165 165 MET H H 1 9.7 0.02 . 1 . . . . . . . . 4102 1 910 . 1 1 165 165 MET CA C 13 57.6 0.2 . 1 . . . . . . . . 4102 1 911 . 1 1 165 165 MET CB C 13 32.6 0.2 . 1 . . . . . . . . 4102 1 912 . 1 1 165 165 MET C C 13 174.5 0.2 . 1 . . . . . . . . 4102 1 913 . 1 1 165 165 MET N N 15 118.5 0.2 . 1 . . . . . . . . 4102 1 914 . 1 1 166 166 LEU HA H 1 4.92 0.02 . 1 . . . . . . . . 4102 1 915 . 1 1 166 166 LEU H H 1 8.26 0.02 . 1 . . . . . . . . 4102 1 916 . 1 1 166 166 LEU CA C 13 52.4 0.2 . 1 . . . . . . . . 4102 1 917 . 1 1 166 166 LEU CB C 13 43.2 0.2 . 1 . . . . . . . . 4102 1 918 . 1 1 166 166 LEU C C 13 174.8 0.2 . 1 . . . . . . . . 4102 1 919 . 1 1 166 166 LEU N N 15 118.6 0.2 . 1 . . . . . . . . 4102 1 920 . 1 1 167 167 LYS HA H 1 4.84 0.02 . 1 . . . . . . . . 4102 1 921 . 1 1 167 167 LYS H H 1 8.9 0.02 . 1 . . . . . . . . 4102 1 922 . 1 1 167 167 LYS CA C 13 52.2 0.2 . 1 . . . . . . . . 4102 1 923 . 1 1 167 167 LYS CB C 13 33.2 0.2 . 1 . . . . . . . . 4102 1 924 . 1 1 167 167 LYS C C 13 174.2 0.2 . 1 . . . . . . . . 4102 1 925 . 1 1 167 167 LYS N N 15 121.7 0.2 . 1 . . . . . . . . 4102 1 926 . 1 1 168 168 ASP HA H 1 4.56 0.02 . 1 . . . . . . . . 4102 1 927 . 1 1 168 168 ASP H H 1 8.17 0.02 . 1 . . . . . . . . 4102 1 928 . 1 1 168 168 ASP CA C 13 52.7 0.2 . 1 . . . . . . . . 4102 1 929 . 1 1 168 168 ASP CB C 13 41.9 0.2 . 1 . . . . . . . . 4102 1 930 . 1 1 168 168 ASP C C 13 176.3 0.2 . 1 . . . . . . . . 4102 1 931 . 1 1 168 168 ASP N N 15 116.9 0.2 . 1 . . . . . . . . 4102 1 932 . 1 1 169 169 ASN HA H 1 3.85 0.02 . 1 . . . . . . . . 4102 1 933 . 1 1 169 169 ASN H H 1 8.82 0.02 . 1 . . . . . . . . 4102 1 934 . 1 1 169 169 ASN CA C 13 55.2 0.2 . 1 . . . . . . . . 4102 1 935 . 1 1 169 169 ASN CB C 13 38.7 0.2 . 1 . . . . . . . . 4102 1 936 . 1 1 169 169 ASN C C 13 176.2 0.2 . 1 . . . . . . . . 4102 1 937 . 1 1 169 169 ASN N N 15 116.1 0.2 . 1 . . . . . . . . 4102 1 938 . 1 1 170 170 GLN HA H 1 4.29 0.02 . 1 . . . . . . . . 4102 1 939 . 1 1 170 170 GLN H H 1 8.08 0.02 . 1 . . . . . . . . 4102 1 940 . 1 1 170 170 GLN CA C 13 55.6 0.2 . 1 . . . . . . . . 4102 1 941 . 1 1 170 170 GLN CB C 13 29.2 0.2 . 1 . . . . . . . . 4102 1 942 . 1 1 170 170 GLN C C 13 176.3 0.2 . 1 . . . . . . . . 4102 1 943 . 1 1 170 170 GLN N N 15 116.2 0.2 . 1 . . . . . . . . 4102 1 944 . 1 1 171 171 ALA HA H 1 4.38 0.02 . 1 . . . . . . . . 4102 1 945 . 1 1 171 171 ALA H H 1 7.65 0.02 . 1 . . . . . . . . 4102 1 946 . 1 1 171 171 ALA CA C 13 53.3 0.2 . 1 . . . . . . . . 4102 1 947 . 1 1 171 171 ALA C C 13 178.6 0.2 . 1 . . . . . . . . 4102 1 948 . 1 1 171 171 ALA N N 15 125.5 0.2 . 1 . . . . . . . . 4102 1 949 . 1 1 172 172 THR HA H 1 4.57 0.02 . 1 . . . . . . . . 4102 1 950 . 1 1 172 172 THR CA C 13 60.9 0.2 . 1 . . . . . . . . 4102 1 951 . 1 1 172 172 THR CB C 13 70.4 0.2 . 1 . . . . . . . . 4102 1 952 . 1 1 172 172 THR C C 13 174.1 0.2 . 1 . . . . . . . . 4102 1 953 . 1 1 173 173 SER HA H 1 5.03 0.02 . 1 . . . . . . . . 4102 1 954 . 1 1 173 173 SER H H 1 7.71 0.02 . 1 . . . . . . . . 4102 1 955 . 1 1 173 173 SER CA C 13 56.00 0.2 . 1 . . . . . . . . 4102 1 956 . 1 1 173 173 SER CB C 13 65.5 0.2 . 1 . . . . . . . . 4102 1 957 . 1 1 173 173 SER C C 13 174.4 0.2 . 1 . . . . . . . . 4102 1 958 . 1 1 173 173 SER N N 15 115.8 0.2 . 1 . . . . . . . . 4102 1 959 . 1 1 174 174 ILE HA H 1 3.62 0.02 . 1 . . . . . . . . 4102 1 960 . 1 1 174 174 ILE H H 1 9.03 0.02 . 1 . . . . . . . . 4102 1 961 . 1 1 174 174 ILE CA C 13 63.7 0.2 . 1 . . . . . . . . 4102 1 962 . 1 1 174 174 ILE CB C 13 39.8 0.2 . 1 . . . . . . . . 4102 1 963 . 1 1 174 174 ILE C C 13 175.6 0.2 . 1 . . . . . . . . 4102 1 964 . 1 1 174 174 ILE N N 15 124.8 0.2 . 1 . . . . . . . . 4102 1 965 . 1 1 175 175 GLY HA2 H 1 4.84 0.02 . 2 . . . . . . . . 4102 1 966 . 1 1 175 175 GLY HA3 H 1 4.84 0.02 . 2 . . . . . . . . 4102 1 967 . 1 1 175 175 GLY H H 1 8.12 0.02 . 1 . . . . . . . . 4102 1 968 . 1 1 175 175 GLY CA C 13 45.00 0.2 . 1 . . . . . . . . 4102 1 969 . 1 1 175 175 GLY C C 13 173.7 0.2 . 1 . . . . . . . . 4102 1 970 . 1 1 175 175 GLY N N 15 111.8 0.2 . 1 . . . . . . . . 4102 1 971 . 1 1 176 176 ASN H H 1 8.03 0.02 . 1 . . . . . . . . 4102 1 972 . 1 1 176 176 ASN CA C 13 53.8 0.2 . 1 . . . . . . . . 4102 1 973 . 1 1 176 176 ASN CB C 13 40.5 0.2 . 1 . . . . . . . . 4102 1 974 . 1 1 176 176 ASN C C 13 174.3 0.2 . 1 . . . . . . . . 4102 1 975 . 1 1 176 176 ASN N N 15 124.9 0.2 . 1 . . . . . . . . 4102 1 976 . 1 1 177 177 ILE HA H 1 4.65 0.02 . 1 . . . . . . . . 4102 1 977 . 1 1 177 177 ILE H H 1 8.09 0.02 . 1 . . . . . . . . 4102 1 978 . 1 1 177 177 ILE CA C 13 60.2 0.2 . 1 . . . . . . . . 4102 1 979 . 1 1 177 177 ILE CB C 13 38.3 0.2 . 1 . . . . . . . . 4102 1 980 . 1 1 177 177 ILE C C 13 177.6 0.2 . 1 . . . . . . . . 4102 1 981 . 1 1 177 177 ILE N N 15 119.5 0.2 . 1 . . . . . . . . 4102 1 982 . 1 1 178 178 SER H H 1 8.37 0.02 . 1 . . . . . . . . 4102 1 983 . 1 1 178 178 SER CA C 13 52.5 0.2 . 1 . . . . . . . . 4102 1 984 . 1 1 178 178 SER C C 13 174.5 0.2 . 1 . . . . . . . . 4102 1 985 . 1 1 178 178 SER N N 15 120.4 0.2 . 1 . . . . . . . . 4102 1 986 . 1 1 179 179 ASP HA H 1 4.78 0.02 . 1 . . . . . . . . 4102 1 987 . 1 1 179 179 ASP H H 1 8.1 0.02 . 1 . . . . . . . . 4102 1 988 . 1 1 179 179 ASP CA C 13 53.4 0.2 . 1 . . . . . . . . 4102 1 989 . 1 1 179 179 ASP CB C 13 43.4 0.2 . 1 . . . . . . . . 4102 1 990 . 1 1 179 179 ASP C C 13 174.00 0.2 . 1 . . . . . . . . 4102 1 991 . 1 1 179 179 ASP N N 15 119.4 0.2 . 1 . . . . . . . . 4102 1 992 . 1 1 180 180 ALA HA H 1 3.85 0.02 . 1 . . . . . . . . 4102 1 993 . 1 1 180 180 ALA H H 1 6.97 0.02 . 1 . . . . . . . . 4102 1 994 . 1 1 180 180 ALA CA C 13 51.9 0.2 . 1 . . . . . . . . 4102 1 995 . 1 1 180 180 ALA CB C 13 21.3 0.2 . 1 . . . . . . . . 4102 1 996 . 1 1 180 180 ALA C C 13 177.9 0.2 . 1 . . . . . . . . 4102 1 997 . 1 1 180 180 ALA N N 15 120.6 0.2 . 1 . . . . . . . . 4102 1 998 . 1 1 181 181 ASP HA H 1 4.91 0.02 . 1 . . . . . . . . 4102 1 999 . 1 1 181 181 ASP H H 1 8.17 0.02 . 1 . . . . . . . . 4102 1 1000 . 1 1 181 181 ASP CA C 13 51.6 0.2 . 1 . . . . . . . . 4102 1 1001 . 1 1 181 181 ASP CB C 13 41.00 0.2 . 1 . . . . . . . . 4102 1 1002 . 1 1 181 181 ASP C C 13 176.1 0.2 . 1 . . . . . . . . 4102 1 1003 . 1 1 181 181 ASP N N 15 120.2 0.2 . 1 . . . . . . . . 4102 1 1004 . 1 1 182 182 VAL HA H 1 3.94 0.02 . 1 . . . . . . . . 4102 1 1005 . 1 1 182 182 VAL H H 1 8.67 0.02 . 1 . . . . . . . . 4102 1 1006 . 1 1 182 182 VAL CA C 13 67.4 0.2 . 1 . . . . . . . . 4102 1 1007 . 1 1 182 182 VAL CB C 13 31.5 0.2 . 1 . . . . . . . . 4102 1 1008 . 1 1 182 182 VAL C C 13 175.9 0.2 . 1 . . . . . . . . 4102 1 1009 . 1 1 182 182 VAL N N 15 121.7 0.2 . 1 . . . . . . . . 4102 1 1010 . 1 1 183 183 THR HA H 1 4.1 0.02 . 1 . . . . . . . . 4102 1 1011 . 1 1 183 183 THR H H 1 7.97 0.02 . 1 . . . . . . . . 4102 1 1012 . 1 1 183 183 THR CA C 13 65.1 0.2 . 1 . . . . . . . . 4102 1 1013 . 1 1 183 183 THR CB C 13 68.5 0.2 . 1 . . . . . . . . 4102 1 1014 . 1 1 183 183 THR C C 13 176.8 0.2 . 1 . . . . . . . . 4102 1 1015 . 1 1 183 183 THR N N 15 110.1 0.2 . 1 . . . . . . . . 4102 1 1016 . 1 1 184 184 ALA HA H 1 4.32 0.02 . 1 . . . . . . . . 4102 1 1017 . 1 1 184 184 ALA H H 1 7.45 0.02 . 1 . . . . . . . . 4102 1 1018 . 1 1 184 184 ALA CA C 13 53.5 0.2 . 1 . . . . . . . . 4102 1 1019 . 1 1 184 184 ALA CB C 13 19.6 0.2 . 1 . . . . . . . . 4102 1 1020 . 1 1 184 184 ALA C C 13 178.6 0.2 . 1 . . . . . . . . 4102 1 1021 . 1 1 184 184 ALA N N 15 122.9 0.2 . 1 . . . . . . . . 4102 1 1022 . 1 1 185 185 TRP HA H 1 5.04 0.02 . 1 . . . . . . . . 4102 1 1023 . 1 1 185 185 TRP H H 1 7.88 0.02 . 1 . . . . . . . . 4102 1 1024 . 1 1 185 185 TRP CA C 13 60.4 0.2 . 1 . . . . . . . . 4102 1 1025 . 1 1 185 185 TRP C C 13 174.6 0.2 . 1 . . . . . . . . 4102 1 1026 . 1 1 185 185 TRP N N 15 119.9 0.2 . 1 . . . . . . . . 4102 1 1027 . 1 1 186 186 PRO CA C 13 67.1 0.2 . 1 . . . . . . . . 4102 1 1028 . 1 1 186 186 PRO CB C 13 31.1 0.2 . 1 . . . . . . . . 4102 1 1029 . 1 1 186 186 PRO C C 13 178.2 0.2 . 1 . . . . . . . . 4102 1 1030 . 1 1 187 187 LYS HA H 1 4.24 0.02 . 1 . . . . . . . . 4102 1 1031 . 1 1 187 187 LYS H H 1 7.1 0.02 . 1 . . . . . . . . 4102 1 1032 . 1 1 187 187 LYS CA C 13 58.8 0.2 . 1 . . . . . . . . 4102 1 1033 . 1 1 187 187 LYS CB C 13 31.5 0.2 . 1 . . . . . . . . 4102 1 1034 . 1 1 187 187 LYS C C 13 180.4 0.2 . 1 . . . . . . . . 4102 1 1035 . 1 1 187 187 LYS N N 15 117.5 0.2 . 1 . . . . . . . . 4102 1 1036 . 1 1 188 188 THR HA H 1 3.72 0.02 . 1 . . . . . . . . 4102 1 1037 . 1 1 188 188 THR H H 1 9.08 0.02 . 1 . . . . . . . . 4102 1 1038 . 1 1 188 188 THR CA C 13 66.2 0.2 . 1 . . . . . . . . 4102 1 1039 . 1 1 188 188 THR C C 13 176.8 0.2 . 1 . . . . . . . . 4102 1 1040 . 1 1 188 188 THR N N 15 122.3 0.2 . 1 . . . . . . . . 4102 1 1041 . 1 1 189 189 LEU HA H 1 4.21 0.02 . 1 . . . . . . . . 4102 1 1042 . 1 1 189 189 LEU H H 1 8.39 0.02 . 1 . . . . . . . . 4102 1 1043 . 1 1 189 189 LEU CA C 13 58.1 0.2 . 1 . . . . . . . . 4102 1 1044 . 1 1 189 189 LEU CB C 13 40.6 0.2 . 1 . . . . . . . . 4102 1 1045 . 1 1 189 189 LEU C C 13 178.6 0.2 . 1 . . . . . . . . 4102 1 1046 . 1 1 189 189 LEU N N 15 120.00 0.2 . 1 . . . . . . . . 4102 1 1047 . 1 1 190 190 ASP HA H 1 4.5 0.02 . 1 . . . . . . . . 4102 1 1048 . 1 1 190 190 ASP H H 1 7.84 0.02 . 1 . . . . . . . . 4102 1 1049 . 1 1 190 190 ASP CA C 13 57.5 0.2 . 1 . . . . . . . . 4102 1 1050 . 1 1 190 190 ASP CB C 13 39.6 0.2 . 1 . . . . . . . . 4102 1 1051 . 1 1 190 190 ASP C C 13 179.7 0.2 . 1 . . . . . . . . 4102 1 1052 . 1 1 190 190 ASP N N 15 120.4 0.2 . 1 . . . . . . . . 4102 1 1053 . 1 1 191 191 LYS HA H 1 4.03 0.02 . 1 . . . . . . . . 4102 1 1054 . 1 1 191 191 LYS H H 1 7.84 0.02 . 1 . . . . . . . . 4102 1 1055 . 1 1 191 191 LYS CA C 13 59.8 0.2 . 1 . . . . . . . . 4102 1 1056 . 1 1 191 191 LYS CB C 13 33.00 0.2 . 1 . . . . . . . . 4102 1 1057 . 1 1 191 191 LYS C C 13 179.1 0.2 . 1 . . . . . . . . 4102 1 1058 . 1 1 191 191 LYS N N 15 122.3 0.2 . 1 . . . . . . . . 4102 1 1059 . 1 1 192 192 VAL HA H 1 3.38 0.02 . 1 . . . . . . . . 4102 1 1060 . 1 1 192 192 VAL H H 1 8.28 0.02 . 1 . . . . . . . . 4102 1 1061 . 1 1 192 192 VAL CA C 13 66.5 0.2 . 1 . . . . . . . . 4102 1 1062 . 1 1 192 192 VAL CB C 13 31.6 0.2 . 1 . . . . . . . . 4102 1 1063 . 1 1 192 192 VAL C C 13 177.00 0.2 . 1 . . . . . . . . 4102 1 1064 . 1 1 192 192 VAL N N 15 121.8 0.2 . 1 . . . . . . . . 4102 1 1065 . 1 1 193 193 LYS HA H 1 3.91 0.02 . 1 . . . . . . . . 4102 1 1066 . 1 1 193 193 LYS H H 1 8.4 0.02 . 1 . . . . . . . . 4102 1 1067 . 1 1 193 193 LYS CA C 13 58.6 0.2 . 1 . . . . . . . . 4102 1 1068 . 1 1 193 193 LYS CB C 13 32.8 0.2 . 1 . . . . . . . . 4102 1 1069 . 1 1 193 193 LYS C C 13 178.8 0.2 . 1 . . . . . . . . 4102 1 1070 . 1 1 193 193 LYS N N 15 119.00 0.2 . 1 . . . . . . . . 4102 1 1071 . 1 1 194 194 ALA HA H 1 3.99 0.02 . 1 . . . . . . . . 4102 1 1072 . 1 1 194 194 ALA H H 1 7.5 0.02 . 1 . . . . . . . . 4102 1 1073 . 1 1 194 194 ALA CA C 13 53.5 0.2 . 1 . . . . . . . . 4102 1 1074 . 1 1 194 194 ALA CB C 13 18.4 0.2 . 1 . . . . . . . . 4102 1 1075 . 1 1 194 194 ALA C C 13 178.9 0.2 . 1 . . . . . . . . 4102 1 1076 . 1 1 194 194 ALA N N 15 117.5 0.2 . 1 . . . . . . . . 4102 1 1077 . 1 1 195 195 LYS HA H 1 3.59 0.02 . 1 . . . . . . . . 4102 1 1078 . 1 1 195 195 LYS H H 1 7.43 0.02 . 1 . . . . . . . . 4102 1 1079 . 1 1 195 195 LYS CA C 13 57.3 0.2 . 1 . . . . . . . . 4102 1 1080 . 1 1 195 195 LYS CB C 13 32.2 0.2 . 1 . . . . . . . . 4102 1 1081 . 1 1 195 195 LYS C C 13 176.00 0.2 . 1 . . . . . . . . 4102 1 1082 . 1 1 195 195 LYS N N 15 117.3 0.2 . 1 . . . . . . . . 4102 1 1083 . 1 1 196 196 PHE HA H 1 4.82 0.02 . 1 . . . . . . . . 4102 1 1084 . 1 1 196 196 PHE H H 1 6.74 0.02 . 1 . . . . . . . . 4102 1 1085 . 1 1 196 196 PHE CA C 13 53.2 0.2 . 1 . . . . . . . . 4102 1 1086 . 1 1 196 196 PHE C C 13 173.9 0.2 . 1 . . . . . . . . 4102 1 1087 . 1 1 196 196 PHE N N 15 114.1 0.2 . 1 . . . . . . . . 4102 1 1088 . 1 1 197 197 PRO HA H 1 4.55 0.02 . 1 . . . . . . . . 4102 1 1089 . 1 1 197 197 PRO CA C 13 64.6 0.2 . 1 . . . . . . . . 4102 1 1090 . 1 1 197 197 PRO CB C 13 31.5 0.2 . 1 . . . . . . . . 4102 1 1091 . 1 1 197 197 PRO C C 13 177.9 0.2 . 1 . . . . . . . . 4102 1 1092 . 1 1 198 198 SER HA H 1 4.66 0.02 . 1 . . . . . . . . 4102 1 1093 . 1 1 198 198 SER H H 1 8.15 0.02 . 1 . . . . . . . . 4102 1 1094 . 1 1 198 198 SER CA C 13 57.7 0.2 . 1 . . . . . . . . 4102 1 1095 . 1 1 198 198 SER CB C 13 63.9 0.2 . 1 . . . . . . . . 4102 1 1096 . 1 1 198 198 SER C C 13 174.2 0.2 . 1 . . . . . . . . 4102 1 1097 . 1 1 198 198 SER N N 15 113.3 0.2 . 1 . . . . . . . . 4102 1 1098 . 1 1 199 199 ALA HA H 1 4.25 0.02 . 1 . . . . . . . . 4102 1 1099 . 1 1 199 199 ALA H H 1 7.26 0.02 . 1 . . . . . . . . 4102 1 1100 . 1 1 199 199 ALA CA C 13 53.8 0.2 . 1 . . . . . . . . 4102 1 1101 . 1 1 199 199 ALA CB C 13 18.9 0.2 . 1 . . . . . . . . 4102 1 1102 . 1 1 199 199 ALA C C 13 176.00 0.2 . 1 . . . . . . . . 4102 1 1103 . 1 1 199 199 ALA N N 15 124.1 0.2 . 1 . . . . . . . . 4102 1 1104 . 1 1 200 200 ARG HA H 1 4.35 0.02 . 1 . . . . . . . . 4102 1 1105 . 1 1 200 200 ARG H H 1 9.46 0.02 . 1 . . . . . . . . 4102 1 1106 . 1 1 200 200 ARG CA C 13 57.1 0.2 . 1 . . . . . . . . 4102 1 1107 . 1 1 200 200 ARG CB C 13 31.1 0.2 . 1 . . . . . . . . 4102 1 1108 . 1 1 200 200 ARG C C 13 176.00 0.2 . 1 . . . . . . . . 4102 1 1109 . 1 1 200 200 ARG N N 15 125.5 0.2 . 1 . . . . . . . . 4102 1 1110 . 1 1 201 201 TYR HA H 1 5.64 0.02 . 1 . . . . . . . . 4102 1 1111 . 1 1 201 201 TYR H H 1 7.08 0.02 . 1 . . . . . . . . 4102 1 1112 . 1 1 201 201 TYR CA C 13 55.8 0.2 . 1 . . . . . . . . 4102 1 1113 . 1 1 201 201 TYR CB C 13 42.4 0.2 . 1 . . . . . . . . 4102 1 1114 . 1 1 201 201 TYR C C 13 174.1 0.2 . 1 . . . . . . . . 4102 1 1115 . 1 1 201 201 TYR N N 15 111.9 0.2 . 1 . . . . . . . . 4102 1 1116 . 1 1 202 202 VAL HA H 1 4.92 0.02 . 1 . . . . . . . . 4102 1 1117 . 1 1 202 202 VAL H H 1 9.68 0.02 . 1 . . . . . . . . 4102 1 1118 . 1 1 202 202 VAL CA C 13 61.2 0.2 . 1 . . . . . . . . 4102 1 1119 . 1 1 202 202 VAL CB C 13 33.2 0.2 . 1 . . . . . . . . 4102 1 1120 . 1 1 202 202 VAL C C 13 174.1 0.2 . 1 . . . . . . . . 4102 1 1121 . 1 1 202 202 VAL N N 15 124.4 0.2 . 1 . . . . . . . . 4102 1 1122 . 1 1 203 203 VAL HA H 1 4.85 0.02 . 1 . . . . . . . . 4102 1 1123 . 1 1 203 203 VAL H H 1 8.91 0.02 . 1 . . . . . . . . 4102 1 1124 . 1 1 203 203 VAL CA C 13 58.5 0.2 . 1 . . . . . . . . 4102 1 1125 . 1 1 203 203 VAL N N 15 127.5 0.2 . 1 . . . . . . . . 4102 1 1126 . 1 1 204 204 PRO HA H 1 4.78 0.02 . 1 . . . . . . . . 4102 1 1127 . 1 1 204 204 PRO CA C 13 61.5 0.2 . 1 . . . . . . . . 4102 1 1128 . 1 1 204 204 PRO CB C 13 33.2 0.2 . 1 . . . . . . . . 4102 1 1129 . 1 1 204 204 PRO C C 13 175.6 0.2 . 1 . . . . . . . . 4102 1 1130 . 1 1 205 205 GLY H H 1 6.64 0.02 . 1 . . . . . . . . 4102 1 1131 . 1 1 205 205 GLY CA C 13 47.9 0.2 . 1 . . . . . . . . 4102 1 1132 . 1 1 205 205 GLY C C 13 173.4 0.2 . 1 . . . . . . . . 4102 1 1133 . 1 1 205 205 GLY N N 15 106.1 0.2 . 1 . . . . . . . . 4102 1 1134 . 1 1 206 206 HIS HA H 1 4.39 0.02 . 1 . . . . . . . . 4102 1 1135 . 1 1 206 206 HIS H H 1 7.86 0.02 . 1 . . . . . . . . 4102 1 1136 . 1 1 206 206 HIS CA C 13 55.5 0.2 . 1 . . . . . . . . 4102 1 1137 . 1 1 206 206 HIS CB C 13 31.00 0.2 . 1 . . . . . . . . 4102 1 1138 . 1 1 206 206 HIS C C 13 174.2 0.2 . 1 . . . . . . . . 4102 1 1139 . 1 1 206 206 HIS N N 15 119.1 0.2 . 1 . . . . . . . . 4102 1 1140 . 1 1 207 207 GLY HA2 H 1 4.59 0.02 . 2 . . . . . . . . 4102 1 1141 . 1 1 207 207 GLY HA3 H 1 4.59 0.02 . 2 . . . . . . . . 4102 1 1142 . 1 1 207 207 GLY H H 1 9.74 0.02 . 1 . . . . . . . . 4102 1 1143 . 1 1 207 207 GLY CA C 13 43.5 0.2 . 1 . . . . . . . . 4102 1 1144 . 1 1 207 207 GLY C C 13 174.4 0.2 . 1 . . . . . . . . 4102 1 1145 . 1 1 207 207 GLY N N 15 113.2 0.2 . 1 . . . . . . . . 4102 1 1146 . 1 1 208 208 ASP HA H 1 4.4 0.02 . 1 . . . . . . . . 4102 1 1147 . 1 1 208 208 ASP H H 1 9.1 0.02 . 1 . . . . . . . . 4102 1 1148 . 1 1 208 208 ASP CA C 13 55.2 0.2 . 1 . . . . . . . . 4102 1 1149 . 1 1 208 208 ASP CB C 13 41.00 0.2 . 1 . . . . . . . . 4102 1 1150 . 1 1 208 208 ASP C C 13 176.6 0.2 . 1 . . . . . . . . 4102 1 1151 . 1 1 208 208 ASP N N 15 120.7 0.2 . 1 . . . . . . . . 4102 1 1152 . 1 1 209 209 TYR HA H 1 4.82 0.02 . 1 . . . . . . . . 4102 1 1153 . 1 1 209 209 TYR H H 1 7.13 0.02 . 1 . . . . . . . . 4102 1 1154 . 1 1 209 209 TYR CA C 13 56.1 0.2 . 1 . . . . . . . . 4102 1 1155 . 1 1 209 209 TYR CB C 13 39.6 0.2 . 1 . . . . . . . . 4102 1 1156 . 1 1 209 209 TYR C C 13 174.4 0.2 . 1 . . . . . . . . 4102 1 1157 . 1 1 209 209 TYR N N 15 116.8 0.2 . 1 . . . . . . . . 4102 1 1158 . 1 1 210 210 GLY H H 1 8.36 0.02 . 1 . . . . . . . . 4102 1 1159 . 1 1 210 210 GLY CA C 13 46.3 0.2 . 1 . . . . . . . . 4102 1 1160 . 1 1 210 210 GLY C C 13 172.4 0.2 . 1 . . . . . . . . 4102 1 1161 . 1 1 210 210 GLY N N 15 110.3 0.2 . 1 . . . . . . . . 4102 1 1162 . 1 1 211 211 GLY H H 1 9.55 0.02 . 1 . . . . . . . . 4102 1 1163 . 1 1 211 211 GLY CA C 13 44.6 0.2 . 1 . . . . . . . . 4102 1 1164 . 1 1 211 211 GLY C C 13 175.8 0.2 . 1 . . . . . . . . 4102 1 1165 . 1 1 211 211 GLY N N 15 118.00 0.2 . 1 . . . . . . . . 4102 1 1166 . 1 1 212 212 THR HA H 1 3.83 0.02 . 1 . . . . . . . . 4102 1 1167 . 1 1 212 212 THR H H 1 8.94 0.02 . 1 . . . . . . . . 4102 1 1168 . 1 1 212 212 THR CA C 13 65.1 0.2 . 1 . . . . . . . . 4102 1 1169 . 1 1 212 212 THR CB C 13 68.6 0.2 . 1 . . . . . . . . 4102 1 1170 . 1 1 212 212 THR C C 13 177.1 0.2 . 1 . . . . . . . . 4102 1 1171 . 1 1 212 212 THR N N 15 110.3 0.2 . 1 . . . . . . . . 4102 1 1172 . 1 1 213 213 GLU HA H 1 4.52 0.02 . 1 . . . . . . . . 4102 1 1173 . 1 1 213 213 GLU H H 1 10.16 0.02 . 1 . . . . . . . . 4102 1 1174 . 1 1 213 213 GLU CA C 13 59.2 0.2 . 1 . . . . . . . . 4102 1 1175 . 1 1 213 213 GLU CB C 13 26.5 0.2 . 1 . . . . . . . . 4102 1 1176 . 1 1 213 213 GLU C C 13 177.7 0.2 . 1 . . . . . . . . 4102 1 1177 . 1 1 213 213 GLU N N 15 127.8 0.2 . 1 . . . . . . . . 4102 1 1178 . 1 1 214 214 LEU HA H 1 4.38 0.02 . 1 . . . . . . . . 4102 1 1179 . 1 1 214 214 LEU H H 1 8.03 0.02 . 1 . . . . . . . . 4102 1 1180 . 1 1 214 214 LEU CA C 13 58.8 0.2 . 1 . . . . . . . . 4102 1 1181 . 1 1 214 214 LEU C C 13 180.8 0.2 . 1 . . . . . . . . 4102 1 1182 . 1 1 214 214 LEU N N 15 122.6 0.2 . 1 . . . . . . . . 4102 1 1183 . 1 1 215 215 ILE HA H 1 3.63 0.02 . 1 . . . . . . . . 4102 1 1184 . 1 1 215 215 ILE H H 1 8.2 0.02 . 1 . . . . . . . . 4102 1 1185 . 1 1 215 215 ILE CA C 13 66.3 0.2 . 1 . . . . . . . . 4102 1 1186 . 1 1 215 215 ILE C C 13 176.9 0.2 . 1 . . . . . . . . 4102 1 1187 . 1 1 215 215 ILE N N 15 122.2 0.2 . 1 . . . . . . . . 4102 1 1188 . 1 1 216 216 GLU HA H 1 4.15 0.02 . 1 . . . . . . . . 4102 1 1189 . 1 1 216 216 GLU H H 1 7.32 0.02 . 1 . . . . . . . . 4102 1 1190 . 1 1 216 216 GLU CA C 13 58.8 0.2 . 1 . . . . . . . . 4102 1 1191 . 1 1 216 216 GLU CB C 13 29.00 0.2 . 1 . . . . . . . . 4102 1 1192 . 1 1 216 216 GLU C C 13 178.7 0.2 . 1 . . . . . . . . 4102 1 1193 . 1 1 216 216 GLU N N 15 119.7 0.2 . 1 . . . . . . . . 4102 1 1194 . 1 1 217 217 HIS HA H 1 4.44 0.02 . 1 . . . . . . . . 4102 1 1195 . 1 1 217 217 HIS H H 1 8.48 0.02 . 1 . . . . . . . . 4102 1 1196 . 1 1 217 217 HIS CA C 13 59.3 0.2 . 1 . . . . . . . . 4102 1 1197 . 1 1 217 217 HIS CB C 13 29.1 0.2 . 1 . . . . . . . . 4102 1 1198 . 1 1 217 217 HIS C C 13 176.9 0.2 . 1 . . . . . . . . 4102 1 1199 . 1 1 217 217 HIS N N 15 118.6 0.2 . 1 . . . . . . . . 4102 1 1200 . 1 1 218 218 THR HA H 1 4.36 0.02 . 1 . . . . . . . . 4102 1 1201 . 1 1 218 218 THR H H 1 7.99 0.02 . 1 . . . . . . . . 4102 1 1202 . 1 1 218 218 THR CA C 13 68.1 0.2 . 1 . . . . . . . . 4102 1 1203 . 1 1 218 218 THR C C 13 175.1 0.2 . 1 . . . . . . . . 4102 1 1204 . 1 1 218 218 THR N N 15 114.7 0.2 . 1 . . . . . . . . 4102 1 1205 . 1 1 219 219 LYS HA H 1 3.35 0.02 . 1 . . . . . . . . 4102 1 1206 . 1 1 219 219 LYS H H 1 8.19 0.02 . 1 . . . . . . . . 4102 1 1207 . 1 1 219 219 LYS CA C 13 61.00 0.2 . 1 . . . . . . . . 4102 1 1208 . 1 1 219 219 LYS CB C 13 31.7 0.2 . 1 . . . . . . . . 4102 1 1209 . 1 1 219 219 LYS C C 13 177.2 0.2 . 1 . . . . . . . . 4102 1 1210 . 1 1 219 219 LYS N N 15 122.9 0.2 . 1 . . . . . . . . 4102 1 1211 . 1 1 220 220 GLN HA H 1 4.04 0.02 . 1 . . . . . . . . 4102 1 1212 . 1 1 220 220 GLN H H 1 7.84 0.02 . 1 . . . . . . . . 4102 1 1213 . 1 1 220 220 GLN CA C 13 59.00 0.2 . 1 . . . . . . . . 4102 1 1214 . 1 1 220 220 GLN CB C 13 27.4 0.2 . 1 . . . . . . . . 4102 1 1215 . 1 1 220 220 GLN C C 13 178.6 0.2 . 1 . . . . . . . . 4102 1 1216 . 1 1 220 220 GLN N N 15 117.9 0.2 . 1 . . . . . . . . 4102 1 1217 . 1 1 221 221 ILE HA H 1 3.58 0.02 . 1 . . . . . . . . 4102 1 1218 . 1 1 221 221 ILE H H 1 7.4 0.02 . 1 . . . . . . . . 4102 1 1219 . 1 1 221 221 ILE CA C 13 64.4 0.2 . 1 . . . . . . . . 4102 1 1220 . 1 1 221 221 ILE CB C 13 37.6 0.2 . 1 . . . . . . . . 4102 1 1221 . 1 1 221 221 ILE C C 13 178.9 0.2 . 1 . . . . . . . . 4102 1 1222 . 1 1 221 221 ILE N N 15 120.4 0.2 . 1 . . . . . . . . 4102 1 1223 . 1 1 222 222 VAL HA H 1 3.29 0.02 . 1 . . . . . . . . 4102 1 1224 . 1 1 222 222 VAL H H 1 8.17 0.02 . 1 . . . . . . . . 4102 1 1225 . 1 1 222 222 VAL CA C 13 66.4 0.2 . 1 . . . . . . . . 4102 1 1226 . 1 1 222 222 VAL CB C 13 30.9 0.2 . 1 . . . . . . . . 4102 1 1227 . 1 1 222 222 VAL C C 13 177.6 0.2 . 1 . . . . . . . . 4102 1 1228 . 1 1 222 222 VAL N N 15 122.00 0.2 . 1 . . . . . . . . 4102 1 1229 . 1 1 223 223 ASN HA H 1 4.56 0.02 . 1 . . . . . . . . 4102 1 1230 . 1 1 223 223 ASN H H 1 8.82 0.02 . 1 . . . . . . . . 4102 1 1231 . 1 1 223 223 ASN CA C 13 55.8 0.2 . 1 . . . . . . . . 4102 1 1232 . 1 1 223 223 ASN CB C 13 37.2 0.2 . 1 . . . . . . . . 4102 1 1233 . 1 1 223 223 ASN C C 13 178.6 0.2 . 1 . . . . . . . . 4102 1 1234 . 1 1 223 223 ASN N N 15 119.2 0.2 . 1 . . . . . . . . 4102 1 1235 . 1 1 224 224 GLN HA H 1 4.11 0.02 . 1 . . . . . . . . 4102 1 1236 . 1 1 224 224 GLN H H 1 8.29 0.02 . 1 . . . . . . . . 4102 1 1237 . 1 1 224 224 GLN CA C 13 59.2 0.2 . 1 . . . . . . . . 4102 1 1238 . 1 1 224 224 GLN CB C 13 27.8 0.2 . 1 . . . . . . . . 4102 1 1239 . 1 1 224 224 GLN C C 13 178.7 0.2 . 1 . . . . . . . . 4102 1 1240 . 1 1 224 224 GLN N N 15 120.9 0.2 . 1 . . . . . . . . 4102 1 1241 . 1 1 225 225 TYR HA H 1 4.2 0.02 . 1 . . . . . . . . 4102 1 1242 . 1 1 225 225 TYR H H 1 7.93 0.02 . 1 . . . . . . . . 4102 1 1243 . 1 1 225 225 TYR CA C 13 61.8 0.2 . 1 . . . . . . . . 4102 1 1244 . 1 1 225 225 TYR CB C 13 38.00 0.2 . 1 . . . . . . . . 4102 1 1245 . 1 1 225 225 TYR C C 13 175.6 0.2 . 1 . . . . . . . . 4102 1 1246 . 1 1 225 225 TYR N N 15 123.00 0.2 . 1 . . . . . . . . 4102 1 1247 . 1 1 226 226 ILE HA H 1 4.19 0.02 . 1 . . . . . . . . 4102 1 1248 . 1 1 226 226 ILE H H 1 8.62 0.02 . 1 . . . . . . . . 4102 1 1249 . 1 1 226 226 ILE CA C 13 65.9 0.2 . 1 . . . . . . . . 4102 1 1250 . 1 1 226 226 ILE CB C 13 38.04 0.2 . 1 . . . . . . . . 4102 1 1251 . 1 1 226 226 ILE C C 13 179.3 0.2 . 1 . . . . . . . . 4102 1 1252 . 1 1 226 226 ILE N N 15 123.6 0.2 . 1 . . . . . . . . 4102 1 1253 . 1 1 227 227 GLU HA H 1 4.04 0.02 . 1 . . . . . . . . 4102 1 1254 . 1 1 227 227 GLU H H 1 8.39 0.02 . 1 . . . . . . . . 4102 1 1255 . 1 1 227 227 GLU CA C 13 59.2 0.2 . 1 . . . . . . . . 4102 1 1256 . 1 1 227 227 GLU CB C 13 29.3 0.2 . 1 . . . . . . . . 4102 1 1257 . 1 1 227 227 GLU C C 13 178.7 0.2 . 1 . . . . . . . . 4102 1 1258 . 1 1 227 227 GLU N N 15 120.6 0.2 . 1 . . . . . . . . 4102 1 1259 . 1 1 228 228 SER HA H 1 4.36 0.02 . 1 . . . . . . . . 4102 1 1260 . 1 1 228 228 SER H H 1 8.04 0.02 . 1 . . . . . . . . 4102 1 1261 . 1 1 228 228 SER CA C 13 60.5 0.2 . 1 . . . . . . . . 4102 1 1262 . 1 1 228 228 SER CB C 13 63.5 0.2 . 1 . . . . . . . . 4102 1 1263 . 1 1 228 228 SER C C 13 175.4 0.2 . 1 . . . . . . . . 4102 1 1264 . 1 1 228 228 SER N N 15 115.00 0.2 . 1 . . . . . . . . 4102 1 1265 . 1 1 229 229 THR HA H 1 4.38 0.02 . 1 . . . . . . . . 4102 1 1266 . 1 1 229 229 THR H H 1 7.51 0.02 . 1 . . . . . . . . 4102 1 1267 . 1 1 229 229 THR CA C 13 62.3 0.2 . 1 . . . . . . . . 4102 1 1268 . 1 1 229 229 THR CB C 13 69.8 0.2 . 1 . . . . . . . . 4102 1 1269 . 1 1 229 229 THR C C 13 174.9 0.2 . 1 . . . . . . . . 4102 1 1270 . 1 1 229 229 THR N N 15 112.5 0.2 . 1 . . . . . . . . 4102 1 1271 . 1 1 230 230 SER HA H 1 4.54 0.02 . 1 . . . . . . . . 4102 1 1272 . 1 1 230 230 SER H H 1 7.71 0.02 . 1 . . . . . . . . 4102 1 1273 . 1 1 230 230 SER CA C 13 58.6 0.2 . 1 . . . . . . . . 4102 1 1274 . 1 1 230 230 SER CB C 13 63.7 0.2 . 1 . . . . . . . . 4102 1 1275 . 1 1 230 230 SER C C 13 173.7 0.2 . 1 . . . . . . . . 4102 1 1276 . 1 1 230 230 SER N N 15 118.4 0.2 . 1 . . . . . . . . 4102 1 1277 . 1 1 231 231 LYS HA H 1 4.62 0.02 . 1 . . . . . . . . 4102 1 1278 . 1 1 231 231 LYS H H 1 8.02 0.02 . 1 . . . . . . . . 4102 1 1279 . 1 1 231 231 LYS CA C 13 53.9 0.2 . 1 . . . . . . . . 4102 1 1280 . 1 1 231 231 LYS C C 13 173.4 0.2 . 1 . . . . . . . . 4102 1 1281 . 1 1 231 231 LYS N N 15 124.8 0.2 . 1 . . . . . . . . 4102 1 stop_ save_ save_chemical_shift_assignment_CcrA_2H _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_CcrA_2H _Assigned_chem_shift_list.Entry_ID 4102 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; This save frame contains the set of CB resonance assignments which could only be identified using [86% 2H; U-13C; U-15N]-labeled CcrA. Chemical shifts have not been corrected for the deuterium-isotope effect. ; _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 . . 3 $sample_three . 4102 2 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 35 35 VAL CB C 13 34.2 0.2 . 1 . . . . . . . . 4102 2 2 . 1 1 53 53 THR CB C 13 67.9 0.2 . 1 . . . . . . . . 4102 2 3 . 1 1 61 61 GLU CB C 13 27.3 0.2 . 1 . . . . . . . . 4102 2 4 . 1 1 71 71 LEU CB C 13 38.8 0.2 . 1 . . . . . . . . 4102 2 5 . 1 1 79 79 ILE CB C 13 42.8 0.2 . 1 . . . . . . . . 4102 2 6 . 1 1 82 82 HIS CB C 13 26.2 0.2 . 1 . . . . . . . . 4102 2 7 . 1 1 107 107 THR CB C 13 66.7 0.2 . 1 . . . . . . . . 4102 2 8 . 1 1 108 108 ILE CB C 13 36.5 0.2 . 1 . . . . . . . . 4102 2 9 . 1 1 116 116 LEU CB C 13 40.3 0.2 . 1 . . . . . . . . 4102 2 10 . 1 1 123 123 PHE CB C 13 41.8 0.2 . 1 . . . . . . . . 4102 2 11 . 1 1 134 134 MET CB C 13 32.3 0.2 . 1 . . . . . . . . 4102 2 12 . 1 1 141 141 LEU CB C 13 41.7 0.2 . 1 . . . . . . . . 4102 2 13 . 1 1 149 149 ASN CB C 13 39.8 0.2 . 1 . . . . . . . . 4102 2 14 . 1 1 154 154 LEU CB C 13 39.1 0.2 . 1 . . . . . . . . 4102 2 15 . 1 1 164 164 CYS CB C 13 26.6 0.2 . 1 . . . . . . . . 4102 2 16 . 1 1 171 171 ALA CB C 13 18.6 0.2 . 1 . . . . . . . . 4102 2 17 . 1 1 178 178 SER CB C 13 62.9 0.2 . 1 . . . . . . . . 4102 2 18 . 1 1 185 185 TRP CB C 13 27.3 0.2 . 1 . . . . . . . . 4102 2 19 . 1 1 188 188 THR CB C 13 67.1 0.2 . 1 . . . . . . . . 4102 2 20 . 1 1 196 196 PHE CB C 13 36.8 0.2 . 1 . . . . . . . . 4102 2 21 . 1 1 203 203 VAL CB C 13 33.00 0.2 . 1 . . . . . . . . 4102 2 22 . 1 1 214 214 LEU CB C 13 40.9 0.2 . 1 . . . . . . . . 4102 2 23 . 1 1 218 218 THR CB C 13 62.4 0.2 . 1 . . . . . . . . 4102 2 24 . 1 1 231 231 LYS CB C 13 31.3 0.2 . 1 . . . . . . . . 4102 2 stop_ save_