data_51990 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51990 _Entry.Title ; 1H, 15N and 13C backbone resonance assignments of the D10N,P146A variant of beta-phosphoglucomutase (trans K145-A146 peptide bond) in a Mg-bound complex with beta-glucose 1,6-bisphosphate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-05 _Entry.Accession_date 2023-06-05 _Entry.Last_release_date 2023-06-05 _Entry.Original_release_date 2023-06-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Nicola Baxter . J. . 0009-0000-8292-7800 51990 2 Jonathan Waltho . P. . 0000-0002-7402-5492 51990 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51990 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 51990 '15N chemical shifts' 192 51990 '1H chemical shifts' 192 51990 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 . . 2024-07-30 . original BMRB . 51990 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27174 ; 1H, 15N and 13C backbone resonance assignments of the D10N variant of beta-phosphoglucomutase (cis K145-P146 peptide bond) in a MgII-bound complex with beta-glucose 1,6-bisphosphate ; 51990 BMRB 27920 '1H, 15N and 13C backbone resonance assignments of the P146A variant of beta-phosphoglucomutase in its substrate-free form' 51990 BMRB 51985 ; 1H, 15N and 13C backbone resonance assignments of the D10N variant of beta-phosphoglucomutase (cis K145-P146 peptide bond) in a Mg-bound complex with fructose 1,6-bisphosphate ; 51990 BMRB 51986 ; 1H, 15N and 13C backbone resonance assignments of the D10N,P146A variant of beta-phosphoglucomutase (trans K145-A146 peptide bond) in a Mg-bound complex with fructose 1,6-bisphosphate and an additional Mg ion bound in the active site ; 51990 BMRB 51987 ; 1H and 15N backbone resonance assignments of the D10N,P146A variant of beta-phosphoglucomutase (trans K145-A146 peptide bond) in a Mg-bound complex with fructose 1,6-bisphosphate ; 51990 BMRB 51988 ; 1H, 15N and 13C backbone resonance assignments of the D10N,P146A variant of beta-phosphoglucomutase (trans K145-A146 peptide bond) in a Mg-bound complex with beta-glucose 1,6-bisphosphate and an additional Mg ion bound in the active site ; 51990 BMRB 51989 ; 1H, 15N and 13C backbone resonance assignments of the D10N,P146A variant of beta-phosphoglucomutase (cis K145-A146 peptide bond) in a Mg-bound complex with beta-glucose 1,6-bisphosphate ; 51990 PDB 5OK1 ; Crystal structure of the D10N variant of beta-phosphoglucomutase from Lactococcus lactis trapped with native beta-glucose 1,6-bisphosphate intermediate to 1.9 A resolution ; 51990 PDB 6YDK 'Crystal structure of the P146A variant of beta-phosphoglucomutase from Lactococcus lactis in its substrate-free form' 51990 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51990 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39068257 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Peri active site catalysis of proline isomerisation is the molecular basis of allomorphy in beta-phosphoglucomutase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 909 _Citation.Page_last 909 _Citation.Year 2024 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Cruz-Navarrete . A. . . 51990 1 2 Nicola Baxter . J. . . 51990 1 3 Adam Flinders . J. . . 51990 1 4 Anamaria Buzioanu . . . . 51990 1 5 Matthew Cliff . J. . . 51990 1 6 Patrick Baker . J. . . 51990 1 7 Jonathan Waltho . P. . . 51990 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Allomorphic control mechanism' 51990 1 'NMR spectroscopy' 51990 1 'Near-attack conformation' 51990 1 'Phosphoryl transfer enzyme' 51990 1 'Proline isomerisation' 51990 1 'X-ray crystallography' 51990 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51990 _Assembly.ID 1 _Assembly.Name 'trans-A Mg-free bPGM-D10N,P146A:bG16BP complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'The trans-A Mg-free bPGM-D10N,P146A:bG16BP complex has a trans K145-A146 peptide bond' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 bPGM-D10N,P146A 1 $entity_1 . . yes native yes no . enzyme . 51990 1 2 bG16BP 2 $entity_B16 . . no native no no . 'reaction intermediate' . 51990 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; The trans-A Mg-free bPGM-D10N,P146A:bG16BP complex describes a near-attack conformation containing the bound reaction intermediate ; 51990 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51990 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MFKAVLFDLNGVITDTAEYH FRAWKALAEEIGINGVDRQF NEQLKGVSREDSLQKILDLA DKKVSAEEFKELAKRKNDNY VKMIQDVSPADVYPGILQLL KDLRSNKIKIALASASKNGP FLLERMNLTGYFDAIADPAE VAASKAAPDIFIAAAHAVGV APSESIGLEDSQAGIQAIKD SGALPIGVGRPEDLGDDIVI VPDTSHYTLEFLKEVWLQKQ K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq M1-F2-K3-A4-....-K221 _Entity.Polymer_author_seq_details M1-F2-K3-A4-....-K221 _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 221 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation ; D10N (residue assigned as the general acid-base) P146A ; _Entity.EC_number 'EC 5.4.2.6' _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The trans-A Mg-free bPGM-D10N,P146A:bG16BP complex has a population of 16 % in the NMR sample containing 5 mM MgCl2 and chemical shift assignments are described in this entry The cis-A Mg-bound bPGM-D10N,P146A:bG16BP complex has a population of 40 % in the NMR sample containing 5 mM MgCl2 and is described in another entry The trans-A Mg-bound bPGM-D10N,P146A:bG16BP:MgT complex has a population of 44 % in the NMR sample containing 5 mM MgCl2 and is described in another entry These complexes are in slow conformational exchange ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Wild-type beta-phosphoglucomutase catalyses the reversible interconversion of beta-glucose 1-phosphate and glucose 6-phosphate via a beta-glucose 1,6 bisphosphate reaction intermediate ; 51990 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51990 1 2 . PHE . 51990 1 3 . LYS . 51990 1 4 . ALA . 51990 1 5 . VAL . 51990 1 6 . LEU . 51990 1 7 . PHE . 51990 1 8 . ASP . 51990 1 9 . LEU . 51990 1 10 . ASN . 51990 1 11 . GLY . 51990 1 12 . VAL . 51990 1 13 . ILE . 51990 1 14 . THR . 51990 1 15 . ASP . 51990 1 16 . THR . 51990 1 17 . ALA . 51990 1 18 . GLU . 51990 1 19 . TYR . 51990 1 20 . HIS . 51990 1 21 . PHE . 51990 1 22 . ARG . 51990 1 23 . ALA . 51990 1 24 . TRP . 51990 1 25 . LYS . 51990 1 26 . ALA . 51990 1 27 . LEU . 51990 1 28 . ALA . 51990 1 29 . GLU . 51990 1 30 . GLU . 51990 1 31 . ILE . 51990 1 32 . GLY . 51990 1 33 . ILE . 51990 1 34 . ASN . 51990 1 35 . GLY . 51990 1 36 . VAL . 51990 1 37 . ASP . 51990 1 38 . ARG . 51990 1 39 . GLN . 51990 1 40 . PHE . 51990 1 41 . ASN . 51990 1 42 . GLU . 51990 1 43 . GLN . 51990 1 44 . LEU . 51990 1 45 . LYS . 51990 1 46 . GLY . 51990 1 47 . VAL . 51990 1 48 . SER . 51990 1 49 . ARG . 51990 1 50 . GLU . 51990 1 51 . ASP . 51990 1 52 . SER . 51990 1 53 . LEU . 51990 1 54 . GLN . 51990 1 55 . LYS . 51990 1 56 . ILE . 51990 1 57 . LEU . 51990 1 58 . ASP . 51990 1 59 . LEU . 51990 1 60 . ALA . 51990 1 61 . ASP . 51990 1 62 . LYS . 51990 1 63 . LYS . 51990 1 64 . VAL . 51990 1 65 . SER . 51990 1 66 . ALA . 51990 1 67 . GLU . 51990 1 68 . GLU . 51990 1 69 . PHE . 51990 1 70 . LYS . 51990 1 71 . GLU . 51990 1 72 . LEU . 51990 1 73 . ALA . 51990 1 74 . LYS . 51990 1 75 . ARG . 51990 1 76 . LYS . 51990 1 77 . ASN . 51990 1 78 . ASP . 51990 1 79 . ASN . 51990 1 80 . TYR . 51990 1 81 . VAL . 51990 1 82 . LYS . 51990 1 83 . MET . 51990 1 84 . ILE . 51990 1 85 . GLN . 51990 1 86 . ASP . 51990 1 87 . VAL . 51990 1 88 . SER . 51990 1 89 . PRO . 51990 1 90 . ALA . 51990 1 91 . ASP . 51990 1 92 . VAL . 51990 1 93 . TYR . 51990 1 94 . PRO . 51990 1 95 . GLY . 51990 1 96 . ILE . 51990 1 97 . LEU . 51990 1 98 . GLN . 51990 1 99 . LEU . 51990 1 100 . LEU . 51990 1 101 . LYS . 51990 1 102 . ASP . 51990 1 103 . LEU . 51990 1 104 . ARG . 51990 1 105 . SER . 51990 1 106 . ASN . 51990 1 107 . LYS . 51990 1 108 . ILE . 51990 1 109 . LYS . 51990 1 110 . ILE . 51990 1 111 . ALA . 51990 1 112 . LEU . 51990 1 113 . ALA . 51990 1 114 . SER . 51990 1 115 . ALA . 51990 1 116 . SER . 51990 1 117 . LYS . 51990 1 118 . ASN . 51990 1 119 . GLY . 51990 1 120 . PRO . 51990 1 121 . PHE . 51990 1 122 . LEU . 51990 1 123 . LEU . 51990 1 124 . GLU . 51990 1 125 . ARG . 51990 1 126 . MET . 51990 1 127 . ASN . 51990 1 128 . LEU . 51990 1 129 . THR . 51990 1 130 . GLY . 51990 1 131 . TYR . 51990 1 132 . PHE . 51990 1 133 . ASP . 51990 1 134 . ALA . 51990 1 135 . ILE . 51990 1 136 . ALA . 51990 1 137 . ASP . 51990 1 138 . PRO . 51990 1 139 . ALA . 51990 1 140 . GLU . 51990 1 141 . VAL . 51990 1 142 . ALA . 51990 1 143 . ALA . 51990 1 144 . SER . 51990 1 145 . LYS . 51990 1 146 . ALA . 51990 1 147 . ALA . 51990 1 148 . PRO . 51990 1 149 . ASP . 51990 1 150 . ILE . 51990 1 151 . PHE . 51990 1 152 . ILE . 51990 1 153 . ALA . 51990 1 154 . ALA . 51990 1 155 . ALA . 51990 1 156 . HIS . 51990 1 157 . ALA . 51990 1 158 . VAL . 51990 1 159 . GLY . 51990 1 160 . VAL . 51990 1 161 . ALA . 51990 1 162 . PRO . 51990 1 163 . SER . 51990 1 164 . GLU . 51990 1 165 . SER . 51990 1 166 . ILE . 51990 1 167 . GLY . 51990 1 168 . LEU . 51990 1 169 . GLU . 51990 1 170 . ASP . 51990 1 171 . SER . 51990 1 172 . GLN . 51990 1 173 . ALA . 51990 1 174 . GLY . 51990 1 175 . ILE . 51990 1 176 . GLN . 51990 1 177 . ALA . 51990 1 178 . ILE . 51990 1 179 . LYS . 51990 1 180 . ASP . 51990 1 181 . SER . 51990 1 182 . GLY . 51990 1 183 . ALA . 51990 1 184 . LEU . 51990 1 185 . PRO . 51990 1 186 . ILE . 51990 1 187 . GLY . 51990 1 188 . VAL . 51990 1 189 . GLY . 51990 1 190 . ARG . 51990 1 191 . PRO . 51990 1 192 . GLU . 51990 1 193 . ASP . 51990 1 194 . LEU . 51990 1 195 . GLY . 51990 1 196 . ASP . 51990 1 197 . ASP . 51990 1 198 . ILE . 51990 1 199 . VAL . 51990 1 200 . ILE . 51990 1 201 . VAL . 51990 1 202 . PRO . 51990 1 203 . ASP . 51990 1 204 . THR . 51990 1 205 . SER . 51990 1 206 . HIS . 51990 1 207 . TYR . 51990 1 208 . THR . 51990 1 209 . LEU . 51990 1 210 . GLU . 51990 1 211 . PHE . 51990 1 212 . LEU . 51990 1 213 . LYS . 51990 1 214 . GLU . 51990 1 215 . VAL . 51990 1 216 . TRP . 51990 1 217 . LEU . 51990 1 218 . GLN . 51990 1 219 . LYS . 51990 1 220 . GLN . 51990 1 221 . LYS . 51990 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51990 1 . PHE 2 2 51990 1 . LYS 3 3 51990 1 . ALA 4 4 51990 1 . VAL 5 5 51990 1 . LEU 6 6 51990 1 . PHE 7 7 51990 1 . ASP 8 8 51990 1 . LEU 9 9 51990 1 . ASN 10 10 51990 1 . GLY 11 11 51990 1 . VAL 12 12 51990 1 . ILE 13 13 51990 1 . THR 14 14 51990 1 . ASP 15 15 51990 1 . THR 16 16 51990 1 . ALA 17 17 51990 1 . GLU 18 18 51990 1 . TYR 19 19 51990 1 . HIS 20 20 51990 1 . PHE 21 21 51990 1 . ARG 22 22 51990 1 . ALA 23 23 51990 1 . TRP 24 24 51990 1 . LYS 25 25 51990 1 . ALA 26 26 51990 1 . LEU 27 27 51990 1 . ALA 28 28 51990 1 . GLU 29 29 51990 1 . GLU 30 30 51990 1 . ILE 31 31 51990 1 . GLY 32 32 51990 1 . ILE 33 33 51990 1 . ASN 34 34 51990 1 . GLY 35 35 51990 1 . VAL 36 36 51990 1 . ASP 37 37 51990 1 . ARG 38 38 51990 1 . GLN 39 39 51990 1 . PHE 40 40 51990 1 . ASN 41 41 51990 1 . GLU 42 42 51990 1 . GLN 43 43 51990 1 . LEU 44 44 51990 1 . LYS 45 45 51990 1 . GLY 46 46 51990 1 . VAL 47 47 51990 1 . SER 48 48 51990 1 . ARG 49 49 51990 1 . GLU 50 50 51990 1 . ASP 51 51 51990 1 . SER 52 52 51990 1 . LEU 53 53 51990 1 . GLN 54 54 51990 1 . LYS 55 55 51990 1 . ILE 56 56 51990 1 . LEU 57 57 51990 1 . ASP 58 58 51990 1 . LEU 59 59 51990 1 . ALA 60 60 51990 1 . ASP 61 61 51990 1 . LYS 62 62 51990 1 . LYS 63 63 51990 1 . VAL 64 64 51990 1 . SER 65 65 51990 1 . ALA 66 66 51990 1 . GLU 67 67 51990 1 . GLU 68 68 51990 1 . PHE 69 69 51990 1 . LYS 70 70 51990 1 . GLU 71 71 51990 1 . LEU 72 72 51990 1 . ALA 73 73 51990 1 . LYS 74 74 51990 1 . ARG 75 75 51990 1 . LYS 76 76 51990 1 . ASN 77 77 51990 1 . ASP 78 78 51990 1 . ASN 79 79 51990 1 . TYR 80 80 51990 1 . VAL 81 81 51990 1 . LYS 82 82 51990 1 . MET 83 83 51990 1 . ILE 84 84 51990 1 . GLN 85 85 51990 1 . ASP 86 86 51990 1 . VAL 87 87 51990 1 . SER 88 88 51990 1 . PRO 89 89 51990 1 . ALA 90 90 51990 1 . ASP 91 91 51990 1 . VAL 92 92 51990 1 . TYR 93 93 51990 1 . PRO 94 94 51990 1 . GLY 95 95 51990 1 . ILE 96 96 51990 1 . LEU 97 97 51990 1 . GLN 98 98 51990 1 . LEU 99 99 51990 1 . LEU 100 100 51990 1 . LYS 101 101 51990 1 . ASP 102 102 51990 1 . LEU 103 103 51990 1 . ARG 104 104 51990 1 . SER 105 105 51990 1 . ASN 106 106 51990 1 . LYS 107 107 51990 1 . ILE 108 108 51990 1 . LYS 109 109 51990 1 . ILE 110 110 51990 1 . ALA 111 111 51990 1 . LEU 112 112 51990 1 . ALA 113 113 51990 1 . SER 114 114 51990 1 . ALA 115 115 51990 1 . SER 116 116 51990 1 . LYS 117 117 51990 1 . ASN 118 118 51990 1 . GLY 119 119 51990 1 . PRO 120 120 51990 1 . PHE 121 121 51990 1 . LEU 122 122 51990 1 . LEU 123 123 51990 1 . GLU 124 124 51990 1 . ARG 125 125 51990 1 . MET 126 126 51990 1 . ASN 127 127 51990 1 . LEU 128 128 51990 1 . THR 129 129 51990 1 . GLY 130 130 51990 1 . TYR 131 131 51990 1 . PHE 132 132 51990 1 . ASP 133 133 51990 1 . ALA 134 134 51990 1 . ILE 135 135 51990 1 . ALA 136 136 51990 1 . ASP 137 137 51990 1 . PRO 138 138 51990 1 . ALA 139 139 51990 1 . GLU 140 140 51990 1 . VAL 141 141 51990 1 . ALA 142 142 51990 1 . ALA 143 143 51990 1 . SER 144 144 51990 1 . LYS 145 145 51990 1 . ALA 146 146 51990 1 . ALA 147 147 51990 1 . PRO 148 148 51990 1 . ASP 149 149 51990 1 . ILE 150 150 51990 1 . PHE 151 151 51990 1 . ILE 152 152 51990 1 . ALA 153 153 51990 1 . ALA 154 154 51990 1 . ALA 155 155 51990 1 . HIS 156 156 51990 1 . ALA 157 157 51990 1 . VAL 158 158 51990 1 . GLY 159 159 51990 1 . VAL 160 160 51990 1 . ALA 161 161 51990 1 . PRO 162 162 51990 1 . SER 163 163 51990 1 . GLU 164 164 51990 1 . SER 165 165 51990 1 . ILE 166 166 51990 1 . GLY 167 167 51990 1 . LEU 168 168 51990 1 . GLU 169 169 51990 1 . ASP 170 170 51990 1 . SER 171 171 51990 1 . GLN 172 172 51990 1 . ALA 173 173 51990 1 . GLY 174 174 51990 1 . ILE 175 175 51990 1 . GLN 176 176 51990 1 . ALA 177 177 51990 1 . ILE 178 178 51990 1 . LYS 179 179 51990 1 . ASP 180 180 51990 1 . SER 181 181 51990 1 . GLY 182 182 51990 1 . ALA 183 183 51990 1 . LEU 184 184 51990 1 . PRO 185 185 51990 1 . ILE 186 186 51990 1 . GLY 187 187 51990 1 . VAL 188 188 51990 1 . GLY 189 189 51990 1 . ARG 190 190 51990 1 . PRO 191 191 51990 1 . GLU 192 192 51990 1 . ASP 193 193 51990 1 . LEU 194 194 51990 1 . GLY 195 195 51990 1 . ASP 196 196 51990 1 . ASP 197 197 51990 1 . ILE 198 198 51990 1 . VAL 199 199 51990 1 . ILE 200 200 51990 1 . VAL 201 201 51990 1 . PRO 202 202 51990 1 . ASP 203 203 51990 1 . THR 204 204 51990 1 . SER 205 205 51990 1 . HIS 206 206 51990 1 . TYR 207 207 51990 1 . THR 208 208 51990 1 . LEU 209 209 51990 1 . GLU 210 210 51990 1 . PHE 211 211 51990 1 . LEU 212 212 51990 1 . LYS 213 213 51990 1 . GLU 214 214 51990 1 . VAL 215 215 51990 1 . TRP 216 216 51990 1 . LEU 217 217 51990 1 . GLN 218 218 51990 1 . LYS 219 219 51990 1 . GLN 220 220 51990 1 . LYS 221 221 51990 1 stop_ save_ save_entity_B16 _Entity.Sf_category entity _Entity.Sf_framecode entity_B16 _Entity.Entry_ID 51990 _Entity.ID 2 _Entity.BMRB_code B16 _Entity.Name entity_B16 _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 B16 _Entity.Nonpolymer_comp_label $chem_comp_B16 _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 340.116 _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 1,6-di-O-phosphono-beta-D-glucopyranose BMRB 51990 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1,6-di-O-phosphono-beta-D-glucopyranose BMRB 51990 2 B16 'Three letter code' 51990 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 B16 $chem_comp_B16 51990 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51990 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1358 organism . 'Lactococcus lactis' 'Lactococcus lactis' . . Bacteria . Lactococcus lactis 'subsp. lactis Il1403' . . . . . . . . . . pgmB . 51990 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51990 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Escherichia coli BL21(DE3)' . . plasmid . . pET-22b(+) . . . 51990 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B16 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B16 _Chem_comp.Entry_ID 51990 _Chem_comp.ID B16 _Chem_comp.Provenance PDB _Chem_comp.Name 1,6-di-O-phosphono-beta-D-glucopyranose _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code B16 _Chem_comp.PDB_code B16 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code B16 _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6+/m1/s1 ; _Chem_comp.Mon_nstd_flag no _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 O12 P2' _Chem_comp.Formula_weight 340.116 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2I55 _Chem_comp.Processing_site PDBJ _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 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.7.6 51990 B16 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51990 B16 ; InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6+/m1/s1 ; InChI InChI 1.03 51990 B16 O=P(O)(O)OCC1OC(OP(=O)(O)O)C(O)C(O)C1O SMILES ACDLabs 12.01 51990 B16 O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@@H](O[P](O)(O)=O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 51990 B16 O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O[P](O)(O)=O)[CH]1O SMILES CACTVS 3.370 51990 B16 RWHOZGRAXYWRNX-DVKNGEFBSA-N InChIKey InChI 1.03 51990 B16 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 1,6-di-O-phosphono-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 51990 B16 '[(2S,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51990 B16 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 P P P P . P . . N 0 . . . 1 N N . . . . 18.846 . -4.563 . -5.173 . 3.938 -0.766 -0.015 1 . 51990 B16 P' P' P' P* . P . . N 0 . . . 1 N N . . . . 24.422 . -4.793 . 0.464 . -2.632 -2.191 -0.048 2 . 51990 B16 C1 C1 C1 C1 . C . . S 0 . . . 1 N N . . . . 22.631 . -3.766 . -1.155 . -1.691 0.310 -0.025 3 . 51990 B16 O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 23.874 . -4.393 . -0.991 . -2.422 -0.738 0.614 4 . 51990 B16 C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . 22.776 . -2.451 . -1.874 . -2.259 1.665 0.406 5 . 51990 B16 O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 23.961 . -1.803 . -1.439 . -3.618 1.771 -0.020 6 . 51990 B16 C3 C3 C3 C3 . C . . S 0 . . . 1 N N . . . . 21.522 . -1.708 . -1.450 . -1.432 2.784 -0.235 7 . 51990 B16 O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 21.558 . -0.357 . -1.917 . -1.908 4.051 0.221 8 . 51990 B16 C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 20.288 . -2.513 . -1.910 . 0.036 2.613 0.167 9 . 51990 B16 O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 19.177 . -2.071 . -1.128 . 0.828 3.609 -0.485 10 . 51990 B16 C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . 20.390 . -4.051 . -1.707 . 0.515 1.222 -0.256 11 . 51990 B16 O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 21.722 . -4.533 . -1.920 . -0.315 0.229 0.351 12 . 51990 B16 C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 19.432 . -4.876 . -2.569 . 1.963 1.021 0.195 13 . 51990 B16 O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 19.844 . -4.788 . -3.927 . 2.447 -0.229 -0.299 14 . 51990 B16 O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 18.541 . -5.990 . -5.617 . 4.119 -1.038 1.561 15 . 51990 B16 O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 19.692 . -3.818 . -6.188 . 4.180 -2.135 -0.828 16 . 51990 B16 O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 17.681 . -3.755 . -4.642 . 4.921 0.250 -0.456 17 . 51990 B16 O1X O1X O1X O1X . O . . N 0 . . . 1 N N . . . . 24.675 . -6.277 . 0.368 . -3.521 -2.050 -1.383 18 . 51990 B16 O2X O2X O2X O2X . O . . N 0 . . . 1 N N . . . . 25.634 . -3.923 . 0.435 . -1.314 -2.771 -0.392 19 . 51990 B16 O3X O3X O3X O3X . O . . N 0 . . . 1 N N . . . . 23.417 . -4.450 . 1.514 . -3.385 -3.154 0.999 20 . 51990 B16 H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 22.191 . -3.565 . -0.167 . -1.779 0.207 -1.107 21 . 51990 B16 H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 22.775 . -2.608 . -2.963 . -2.209 1.751 1.492 22 . 51990 B16 HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 24.053 . -0.973 . -1.892 . -4.199 1.090 0.345 23 . 51990 B16 H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 21.506 . -1.695 . -0.350 . -1.523 2.728 -1.320 24 . 51990 B16 HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 20.768 . 0.094 . -1.644 . -2.835 4.223 0.006 25 . 51990 B16 H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 20.110 . -2.310 . -2.976 . 0.133 2.720 1.247 26 . 51990 B16 HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N N . . . . 18.397 . -2.548 . -1.387 . 0.576 4.516 -0.266 27 . 51990 B16 H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 20.122 . -4.246 . -0.658 . 0.456 1.131 -1.341 28 . 51990 B16 H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 19.454 . -5.927 . -2.244 . 2.580 1.830 -0.195 29 . 51990 B16 H6A H6A H6A H6A . H . . N 0 . . . 1 N N . . . . 18.410 . -4.482 . -2.467 . 2.008 1.023 1.284 30 . 51990 B16 HO1P HO1P HO1P HO1P . H . . N 0 . . . 0 N N . . . . 17.617 . -6.172 . -5.489 . 3.506 -1.695 1.920 31 . 51990 B16 HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 N N . . . . 19.335 . -2.947 . -6.320 . 5.060 -2.516 -0.703 32 . 51990 B16 HO1X HO1X HO1X HO1X . H . . N 0 . . . 0 N N . . . . 25.609 . -6.436 . 0.301 . -4.399 -1.676 -1.232 33 . 51990 B16 HO3X HO3X HO3X HO3X . H . . N 0 . . . 0 N N . . . . 23.724 . -3.703 . 2.014 . -3.545 -4.048 0.667 34 . 51990 B16 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P O6 N N 1 . 51990 B16 2 . SING P O1P N N 2 . 51990 B16 3 . SING P O2P N N 3 . 51990 B16 4 . DOUB P O3P N N 4 . 51990 B16 5 . SING P' O1 N N 5 . 51990 B16 6 . SING P' O1X N N 6 . 51990 B16 7 . DOUB P' O2X N N 7 . 51990 B16 8 . SING P' O3X N N 8 . 51990 B16 9 . SING C1 O1 N N 9 . 51990 B16 10 . SING C1 C2 N N 10 . 51990 B16 11 . SING C1 O5 N N 11 . 51990 B16 12 . SING C2 O2 N N 12 . 51990 B16 13 . SING C2 C3 N N 13 . 51990 B16 14 . SING C3 O3 N N 14 . 51990 B16 15 . SING C3 C4 N N 15 . 51990 B16 16 . SING C4 O4 N N 16 . 51990 B16 17 . SING C4 C5 N N 17 . 51990 B16 18 . SING C5 O5 N N 18 . 51990 B16 19 . SING C5 C6 N N 19 . 51990 B16 20 . SING C6 O6 N N 20 . 51990 B16 21 . SING C1 H1 N N 21 . 51990 B16 22 . SING C2 H2 N N 22 . 51990 B16 23 . SING O2 HO2 N N 23 . 51990 B16 24 . SING C3 H3 N N 24 . 51990 B16 25 . SING O3 HO3 N N 25 . 51990 B16 26 . SING C4 H4 N N 26 . 51990 B16 27 . SING O4 HO4 N N 27 . 51990 B16 28 . SING C5 H5 N N 28 . 51990 B16 29 . SING C6 H6 N N 29 . 51990 B16 30 . SING C6 H6A N N 30 . 51990 B16 31 . SING O1P HO1P N N 31 . 51990 B16 32 . SING O2P HO2P N N 32 . 51990 B16 33 . SING O1X HO1X N N 33 . 51990 B16 34 . SING O3X HO3X N N 34 . 51990 B16 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51990 _Sample.ID 1 _Sample.Name '2H 13C 15N sample 5 mM MgCl2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 beta-phosphoglucomutase '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 0.33 . . mM . . . . 51990 1 2 'beta-glucose 1,6-bisphosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 51990 1 3 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 51990 1 4 'potassium HEPES' 'natural abundance' . . . . . . 50 . . mM . . . . 51990 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 51990 1 6 TSP d4 . . . . . . 1 . . mM . . . . 51990 1 7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51990 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51990 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51990 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'standard conditions' _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 7.2 . pH 51990 1 pressure 1 . atm 51990 1 temperature 298 . K 51990 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51990 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details Bruker loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51990 1 processing . 51990 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51990 _Software.ID 2 _Software.Type . _Software.Name FELIX _Software.Version 2007 _Software.DOI . _Software.Details 'FELIX NMR Inc.' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51990 2 'data analysis' . 51990 2 'peak picking' . 51990 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51990 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'mag6 spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51990 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51990 1 2 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51990 1 3 '3D HN(CA)CO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51990 1 4 '3D HNCO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51990 1 5 '3D HNCACB' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51990 1 6 '3D HN(CO)CACB' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51990 1 7 '3D (H)N(COCA)NNH' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51990 1 8 '3D H(NCOCA)NNH' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51990 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '1D 1H' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6000_1d 51990 1 2 '2D 1H-15N TROSY' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6004_trosy 51990 1 3 '3D HN(CA)CO' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6008_hncaco 51990 1 4 '3D HNCO' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6011_hnco 51990 1 5 '3D HNCACB' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6014_hncacb 51990 1 6 '3D HN(CO)CACB' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6017_hncocacb 51990 1 7 '3D (H)N(COCA)NNH' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6020_(h)n(coca)nnh 51990 1 8 '3D H(NCOCA)NNH' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6023_h(ncoca)nnh 51990 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51990 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'standard referencing' _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51990 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51990 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51990 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51990 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.050 _Assigned_chem_shift_list.Chem_shift_15N_err 0.050 _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 '2D 1H-15N TROSY' . . . 51990 1 3 '3D HN(CA)CO' . . . 51990 1 4 '3D HNCO' . . . 51990 1 5 '3D HNCACB' . . . 51990 1 6 '3D HN(CO)CACB' . . . 51990 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'amide protons' . . . 51990 1 'TROSY offset' 'amide nitrogens' . . . 51990 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51990 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 LYS H H 1 8.812 0.005 . 1 . . . . . 3 LYS HN . 51990 1 2 . 1 . 1 3 3 LYS C C 13 176.621 0.050 . 1 . . . . . 3 LYS C . 51990 1 3 . 1 . 1 3 3 LYS CA C 13 55.613 0.050 . 1 . . . . . 3 LYS CA . 51990 1 4 . 1 . 1 3 3 LYS CB C 13 35.521 0.050 . 1 . . . . . 3 LYS CB . 51990 1 5 . 1 . 1 3 3 LYS N N 15 116.311 0.050 . 1 . . . . . 3 LYS N . 51990 1 6 . 1 . 1 4 4 ALA H H 1 7.674 0.005 . 1 . . . . . 4 ALA HN . 51990 1 7 . 1 . 1 4 4 ALA C C 13 175.276 0.050 . 1 . . . . . 4 ALA C . 51990 1 8 . 1 . 1 4 4 ALA CA C 13 50.688 0.050 . 1 . . . . . 4 ALA CA . 51990 1 9 . 1 . 1 4 4 ALA CB C 13 22.714 0.050 . 1 . . . . . 4 ALA CB . 51990 1 10 . 1 . 1 4 4 ALA N N 15 121.053 0.050 . 1 . . . . . 4 ALA N . 51990 1 11 . 1 . 1 5 5 VAL H H 1 8.677 0.005 . 1 . . . . . 5 VAL HN . 51990 1 12 . 1 . 1 5 5 VAL CA C 13 60.923 0.050 . 1 . . . . . 5 VAL CA . 51990 1 13 . 1 . 1 5 5 VAL CB C 13 32.924 0.050 . 1 . . . . . 5 VAL CB . 51990 1 14 . 1 . 1 5 5 VAL N N 15 119.895 0.050 . 1 . . . . . 5 VAL N . 51990 1 15 . 1 . 1 6 6 LEU H H 1 9.326 0.005 . 1 . . . . . 6 LEU HN . 51990 1 16 . 1 . 1 6 6 LEU N N 15 126.154 0.050 . 1 . . . . . 6 LEU N . 51990 1 17 . 1 . 1 7 7 PHE H H 1 9.604 0.005 . 1 . . . . . 7 PHE HN . 51990 1 18 . 1 . 1 7 7 PHE N N 15 122.842 0.050 . 1 . . . . . 7 PHE N . 51990 1 19 . 1 . 1 10 10 ASN H H 1 10.587 0.005 . 1 . . . . . 10 ASN HN . 51990 1 20 . 1 . 1 10 10 ASN N N 15 124.621 0.050 . 1 . . . . . 10 ASN N . 51990 1 21 . 1 . 1 11 11 GLY H H 1 9.783 0.005 . 1 . . . . . 11 GLY HN . 51990 1 22 . 1 . 1 11 11 GLY N N 15 113.990 0.050 . 1 . . . . . 11 GLY N . 51990 1 23 . 1 . 1 12 12 VAL H H 1 7.535 0.005 . 1 . . . . . 12 VAL HN . 51990 1 24 . 1 . 1 12 12 VAL N N 15 117.931 0.050 . 1 . . . . . 12 VAL N . 51990 1 25 . 1 . 1 13 13 ILE H H 1 8.030 0.005 . 1 . . . . . 13 ILE HN . 51990 1 26 . 1 . 1 13 13 ILE N N 15 116.843 0.050 . 1 . . . . . 13 ILE N . 51990 1 27 . 1 . 1 14 14 THR H H 1 7.618 0.005 . 1 . . . . . 14 THR HN . 51990 1 28 . 1 . 1 14 14 THR N N 15 110.159 0.050 . 1 . . . . . 14 THR N . 51990 1 29 . 1 . 1 15 15 ASP H H 1 8.125 0.005 . 1 . . . . . 15 ASP HN . 51990 1 30 . 1 . 1 15 15 ASP C C 13 176.303 0.050 . 1 . . . . . 15 ASP C . 51990 1 31 . 1 . 1 15 15 ASP CA C 13 55.685 0.050 . 1 . . . . . 15 ASP CA . 51990 1 32 . 1 . 1 15 15 ASP CB C 13 42.644 0.050 . 1 . . . . . 15 ASP CB . 51990 1 33 . 1 . 1 15 15 ASP N N 15 119.192 0.050 . 1 . . . . . 15 ASP N . 51990 1 34 . 1 . 1 16 16 THR H H 1 8.904 0.005 . 1 . . . . . 16 THR HN . 51990 1 35 . 1 . 1 16 16 THR C C 13 174.620 0.050 . 1 . . . . . 16 THR C . 51990 1 36 . 1 . 1 16 16 THR CA C 13 61.121 0.050 . 1 . . . . . 16 THR CA . 51990 1 37 . 1 . 1 16 16 THR CB C 13 68.842 0.050 . 1 . . . . . 16 THR CB . 51990 1 38 . 1 . 1 16 16 THR N N 15 117.487 0.050 . 1 . . . . . 16 THR N . 51990 1 39 . 1 . 1 17 17 ALA H H 1 8.726 0.005 . 1 . . . . . 17 ALA HN . 51990 1 40 . 1 . 1 17 17 ALA N N 15 128.930 0.050 . 1 . . . . . 17 ALA N . 51990 1 41 . 1 . 1 18 18 GLU H H 1 8.975 0.005 . 1 . . . . . 18 GLU HN . 51990 1 42 . 1 . 1 18 18 GLU N N 15 117.832 0.050 . 1 . . . . . 18 GLU N . 51990 1 43 . 1 . 1 19 19 TYR H H 1 7.335 0.005 . 1 . . . . . 19 TYR HN . 51990 1 44 . 1 . 1 19 19 TYR C C 13 178.689 0.050 . 1 . . . . . 19 TYR C . 51990 1 45 . 1 . 1 19 19 TYR CA C 13 58.421 0.050 . 1 . . . . . 19 TYR CA . 51990 1 46 . 1 . 1 19 19 TYR CB C 13 36.422 0.050 . 1 . . . . . 19 TYR CB . 51990 1 47 . 1 . 1 19 19 TYR N N 15 118.646 0.050 . 1 . . . . . 19 TYR N . 51990 1 48 . 1 . 1 20 20 HIS H H 1 8.242 0.005 . 1 . . . . . 20 HIS HN . 51990 1 49 . 1 . 1 20 20 HIS C C 13 177.470 0.050 . 1 . . . . . 20 HIS C . 51990 1 50 . 1 . 1 20 20 HIS CA C 13 61.701 0.050 . 1 . . . . . 20 HIS CA . 51990 1 51 . 1 . 1 20 20 HIS CB C 13 30.976 0.050 . 1 . . . . . 20 HIS CB . 51990 1 52 . 1 . 1 20 20 HIS N N 15 119.974 0.050 . 1 . . . . . 20 HIS N . 51990 1 53 . 1 . 1 21 21 PHE H H 1 9.055 0.005 . 1 . . . . . 21 PHE HN . 51990 1 54 . 1 . 1 21 21 PHE C C 13 176.771 0.050 . 1 . . . . . 21 PHE C . 51990 1 55 . 1 . 1 21 21 PHE CA C 13 59.771 0.050 . 1 . . . . . 21 PHE CA . 51990 1 56 . 1 . 1 21 21 PHE CB C 13 37.702 0.050 . 1 . . . . . 21 PHE CB . 51990 1 57 . 1 . 1 21 21 PHE N N 15 118.386 0.050 . 1 . . . . . 21 PHE N . 51990 1 58 . 1 . 1 22 22 ARG H H 1 8.309 0.005 . 1 . . . . . 22 ARG HN . 51990 1 59 . 1 . 1 22 22 ARG C C 13 179.767 0.050 . 1 . . . . . 22 ARG C . 51990 1 60 . 1 . 1 22 22 ARG CA C 13 59.292 0.050 . 1 . . . . . 22 ARG CA . 51990 1 61 . 1 . 1 22 22 ARG CB C 13 29.788 0.050 . 1 . . . . . 22 ARG CB . 51990 1 62 . 1 . 1 22 22 ARG N N 15 117.686 0.050 . 1 . . . . . 22 ARG N . 51990 1 63 . 1 . 1 23 23 ALA H H 1 8.274 0.005 . 1 . . . . . 23 ALA HN . 51990 1 64 . 1 . 1 23 23 ALA C C 13 180.279 0.050 . 1 . . . . . 23 ALA C . 51990 1 65 . 1 . 1 23 23 ALA CA C 13 54.450 0.050 . 1 . . . . . 23 ALA CA . 51990 1 66 . 1 . 1 23 23 ALA CB C 13 18.274 0.050 . 1 . . . . . 23 ALA CB . 51990 1 67 . 1 . 1 23 23 ALA N N 15 121.950 0.050 . 1 . . . . . 23 ALA N . 51990 1 68 . 1 . 1 24 24 TRP H H 1 9.293 0.005 . 1 . . . . . 24 TRP HN . 51990 1 69 . 1 . 1 24 24 TRP C C 13 178.712 0.050 . 1 . . . . . 24 TRP C . 51990 1 70 . 1 . 1 24 24 TRP CA C 13 59.524 0.050 . 1 . . . . . 24 TRP CA . 51990 1 71 . 1 . 1 24 24 TRP CB C 13 29.880 0.050 . 1 . . . . . 24 TRP CB . 51990 1 72 . 1 . 1 24 24 TRP N N 15 122.003 0.050 . 1 . . . . . 24 TRP N . 51990 1 73 . 1 . 1 25 25 LYS H H 1 9.140 0.005 . 1 . . . . . 25 LYS HN . 51990 1 74 . 1 . 1 25 25 LYS C C 13 178.247 0.050 . 1 . . . . . 25 LYS C . 51990 1 75 . 1 . 1 25 25 LYS CA C 13 59.516 0.050 . 1 . . . . . 25 LYS CA . 51990 1 76 . 1 . 1 25 25 LYS CB C 13 31.320 0.050 . 1 . . . . . 25 LYS CB . 51990 1 77 . 1 . 1 25 25 LYS N N 15 120.589 0.050 . 1 . . . . . 25 LYS N . 51990 1 78 . 1 . 1 26 26 ALA H H 1 7.550 0.005 . 1 . . . . . 26 ALA HN . 51990 1 79 . 1 . 1 26 26 ALA C C 13 180.689 0.050 . 1 . . . . . 26 ALA C . 51990 1 80 . 1 . 1 26 26 ALA CA C 13 54.248 0.050 . 1 . . . . . 26 ALA CA . 51990 1 81 . 1 . 1 26 26 ALA CB C 13 17.124 0.050 . 1 . . . . . 26 ALA CB . 51990 1 82 . 1 . 1 26 26 ALA N N 15 119.828 0.050 . 1 . . . . . 26 ALA N . 51990 1 83 . 1 . 1 27 27 LEU H H 1 7.506 0.005 . 1 . . . . . 27 LEU HN . 51990 1 84 . 1 . 1 27 27 LEU C C 13 178.587 0.050 . 1 . . . . . 27 LEU C . 51990 1 85 . 1 . 1 27 27 LEU CA C 13 56.967 0.050 . 1 . . . . . 27 LEU CA . 51990 1 86 . 1 . 1 27 27 LEU CB C 13 41.140 0.050 . 1 . . . . . 27 LEU CB . 51990 1 87 . 1 . 1 27 27 LEU N N 15 120.356 0.050 . 1 . . . . . 27 LEU N . 51990 1 88 . 1 . 1 28 28 ALA H H 1 8.838 0.005 . 1 . . . . . 28 ALA HN . 51990 1 89 . 1 . 1 28 28 ALA CA C 13 54.798 0.050 . 1 . . . . . 28 ALA CA . 51990 1 90 . 1 . 1 28 28 ALA CB C 13 17.022 0.050 . 1 . . . . . 28 ALA CB . 51990 1 91 . 1 . 1 28 28 ALA N N 15 121.051 0.050 . 1 . . . . . 28 ALA N . 51990 1 92 . 1 . 1 29 29 GLU H H 1 8.345 0.005 . 1 . . . . . 29 GLU HN . 51990 1 93 . 1 . 1 29 29 GLU N N 15 116.924 0.050 . 1 . . . . . 29 GLU N . 51990 1 94 . 1 . 1 30 30 GLU H H 1 7.784 0.005 . 1 . . . . . 30 GLU HN . 51990 1 95 . 1 . 1 30 30 GLU N N 15 120.921 0.050 . 1 . . . . . 30 GLU N . 51990 1 96 . 1 . 1 31 31 ILE H H 1 7.688 0.005 . 1 . . . . . 31 ILE HN . 51990 1 97 . 1 . 1 31 31 ILE N N 15 111.459 0.050 . 1 . . . . . 31 ILE N . 51990 1 98 . 1 . 1 32 32 GLY H H 1 7.598 0.005 . 1 . . . . . 32 GLY HN . 51990 1 99 . 1 . 1 32 32 GLY N N 15 109.867 0.050 . 1 . . . . . 32 GLY N . 51990 1 100 . 1 . 1 33 33 ILE H H 1 8.313 0.005 . 1 . . . . . 33 ILE HN . 51990 1 101 . 1 . 1 33 33 ILE N N 15 122.214 0.050 . 1 . . . . . 33 ILE N . 51990 1 102 . 1 . 1 34 34 ASN H H 1 8.599 0.005 . 1 . . . . . 34 ASN HN . 51990 1 103 . 1 . 1 34 34 ASN N N 15 126.666 0.050 . 1 . . . . . 34 ASN N . 51990 1 104 . 1 . 1 35 35 GLY H H 1 7.916 0.005 . 1 . . . . . 35 GLY HN . 51990 1 105 . 1 . 1 35 35 GLY N N 15 107.085 0.050 . 1 . . . . . 35 GLY N . 51990 1 106 . 1 . 1 36 36 VAL H H 1 8.438 0.005 . 1 . . . . . 36 VAL HN . 51990 1 107 . 1 . 1 36 36 VAL N N 15 122.702 0.050 . 1 . . . . . 36 VAL N . 51990 1 108 . 1 . 1 37 37 ASP H H 1 7.471 0.005 . 1 . . . . . 37 ASP HN . 51990 1 109 . 1 . 1 37 37 ASP N N 15 126.763 0.050 . 1 . . . . . 37 ASP N . 51990 1 110 . 1 . 1 38 38 ARG H H 1 8.417 0.005 . 1 . . . . . 38 ARG HN . 51990 1 111 . 1 . 1 38 38 ARG N N 15 119.510 0.050 . 1 . . . . . 38 ARG N . 51990 1 112 . 1 . 1 39 39 GLN H H 1 7.972 0.005 . 1 . . . . . 39 GLN HN . 51990 1 113 . 1 . 1 39 39 GLN C C 13 178.934 0.050 . 1 . . . . . 39 GLN C . 51990 1 114 . 1 . 1 39 39 GLN CA C 13 58.788 0.050 . 1 . . . . . 39 GLN CA . 51990 1 115 . 1 . 1 39 39 GLN CB C 13 26.926 0.050 . 1 . . . . . 39 GLN CB . 51990 1 116 . 1 . 1 39 39 GLN N N 15 119.854 0.050 . 1 . . . . . 39 GLN N . 51990 1 117 . 1 . 1 40 40 PHE H H 1 8.552 0.005 . 1 . . . . . 40 PHE HN . 51990 1 118 . 1 . 1 40 40 PHE C C 13 177.971 0.050 . 1 . . . . . 40 PHE C . 51990 1 119 . 1 . 1 40 40 PHE CA C 13 61.282 0.050 . 1 . . . . . 40 PHE CA . 51990 1 120 . 1 . 1 40 40 PHE CB C 13 38.636 0.050 . 1 . . . . . 40 PHE CB . 51990 1 121 . 1 . 1 40 40 PHE N N 15 123.697 0.050 . 1 . . . . . 40 PHE N . 51990 1 122 . 1 . 1 41 41 ASN H H 1 8.380 0.005 . 1 . . . . . 41 ASN HN . 51990 1 123 . 1 . 1 41 41 ASN C C 13 177.440 0.050 . 1 . . . . . 41 ASN C . 51990 1 124 . 1 . 1 41 41 ASN CA C 13 56.255 0.050 . 1 . . . . . 41 ASN CA . 51990 1 125 . 1 . 1 41 41 ASN CB C 13 39.688 0.050 . 1 . . . . . 41 ASN CB . 51990 1 126 . 1 . 1 41 41 ASN N N 15 116.569 0.050 . 1 . . . . . 41 ASN N . 51990 1 127 . 1 . 1 42 42 GLU H H 1 7.729 0.005 . 1 . . . . . 42 GLU HN . 51990 1 128 . 1 . 1 42 42 GLU C C 13 178.519 0.050 . 1 . . . . . 42 GLU C . 51990 1 129 . 1 . 1 42 42 GLU CA C 13 58.828 0.050 . 1 . . . . . 42 GLU CA . 51990 1 130 . 1 . 1 42 42 GLU CB C 13 28.465 0.050 . 1 . . . . . 42 GLU CB . 51990 1 131 . 1 . 1 42 42 GLU N N 15 119.456 0.050 . 1 . . . . . 42 GLU N . 51990 1 132 . 1 . 1 43 43 GLN H H 1 7.414 0.005 . 1 . . . . . 43 GLN HN . 51990 1 133 . 1 . 1 43 43 GLN C C 13 175.506 0.050 . 1 . . . . . 43 GLN C . 51990 1 134 . 1 . 1 43 43 GLN CA C 13 56.063 0.050 . 1 . . . . . 43 GLN CA . 51990 1 135 . 1 . 1 43 43 GLN CB C 13 27.564 0.050 . 1 . . . . . 43 GLN CB . 51990 1 136 . 1 . 1 43 43 GLN N N 15 114.751 0.050 . 1 . . . . . 43 GLN N . 51990 1 137 . 1 . 1 44 44 LEU H H 1 7.481 0.005 . 1 . . . . . 44 LEU HN . 51990 1 138 . 1 . 1 44 44 LEU C C 13 178.884 0.050 . 1 . . . . . 44 LEU C . 51990 1 139 . 1 . 1 44 44 LEU CA C 13 53.833 0.050 . 1 . . . . . 44 LEU CA . 51990 1 140 . 1 . 1 44 44 LEU CB C 13 38.270 0.050 . 1 . . . . . 44 LEU CB . 51990 1 141 . 1 . 1 44 44 LEU N N 15 117.060 0.050 . 1 . . . . . 44 LEU N . 51990 1 142 . 1 . 1 45 45 LYS H H 1 6.861 0.005 . 1 . . . . . 45 LYS HN . 51990 1 143 . 1 . 1 45 45 LYS C C 13 176.645 0.050 . 1 . . . . . 45 LYS C . 51990 1 144 . 1 . 1 45 45 LYS CA C 13 58.223 0.050 . 1 . . . . . 45 LYS CA . 51990 1 145 . 1 . 1 45 45 LYS CB C 13 31.757 0.050 . 1 . . . . . 45 LYS CB . 51990 1 146 . 1 . 1 45 45 LYS N N 15 123.554 0.050 . 1 . . . . . 45 LYS N . 51990 1 147 . 1 . 1 46 46 GLY H H 1 9.976 0.005 . 1 . . . . . 46 GLY HN . 51990 1 148 . 1 . 1 46 46 GLY C C 13 173.060 0.050 . 1 . . . . . 46 GLY C . 51990 1 149 . 1 . 1 46 46 GLY CA C 13 45.699 0.050 . 1 . . . . . 46 GLY CA . 51990 1 150 . 1 . 1 46 46 GLY N N 15 116.066 0.050 . 1 . . . . . 46 GLY N . 51990 1 151 . 1 . 1 47 47 VAL H H 1 7.372 0.005 . 1 . . . . . 47 VAL HN . 51990 1 152 . 1 . 1 47 47 VAL C C 13 175.483 0.050 . 1 . . . . . 47 VAL C . 51990 1 153 . 1 . 1 47 47 VAL CA C 13 61.691 0.050 . 1 . . . . . 47 VAL CA . 51990 1 154 . 1 . 1 47 47 VAL CB C 13 31.048 0.050 . 1 . . . . . 47 VAL CB . 51990 1 155 . 1 . 1 47 47 VAL N N 15 122.368 0.050 . 1 . . . . . 47 VAL N . 51990 1 156 . 1 . 1 48 48 SER H H 1 9.320 0.005 . 1 . . . . . 48 SER HN . 51990 1 157 . 1 . 1 48 48 SER C C 13 174.853 0.050 . 1 . . . . . 48 SER C . 51990 1 158 . 1 . 1 48 48 SER CA C 13 58.062 0.050 . 1 . . . . . 48 SER CA . 51990 1 159 . 1 . 1 48 48 SER CB C 13 65.268 0.050 . 1 . . . . . 48 SER CB . 51990 1 160 . 1 . 1 48 48 SER N N 15 122.753 0.050 . 1 . . . . . 48 SER N . 51990 1 161 . 1 . 1 49 49 ARG H H 1 9.291 0.005 . 1 . . . . . 49 ARG HN . 51990 1 162 . 1 . 1 49 49 ARG C C 13 178.399 0.050 . 1 . . . . . 49 ARG C . 51990 1 163 . 1 . 1 49 49 ARG CA C 13 59.700 0.050 . 1 . . . . . 49 ARG CA . 51990 1 164 . 1 . 1 49 49 ARG CB C 13 30.736 0.050 . 1 . . . . . 49 ARG CB . 51990 1 165 . 1 . 1 49 49 ARG N N 15 126.750 0.050 . 1 . . . . . 49 ARG N . 51990 1 166 . 1 . 1 50 50 GLU H H 1 8.997 0.005 . 1 . . . . . 50 GLU HN . 51990 1 167 . 1 . 1 50 50 GLU C C 13 178.524 0.050 . 1 . . . . . 50 GLU C . 51990 1 168 . 1 . 1 50 50 GLU CA C 13 61.114 0.050 . 1 . . . . . 50 GLU CA . 51990 1 169 . 1 . 1 50 50 GLU CB C 13 27.698 0.050 . 1 . . . . . 50 GLU CB . 51990 1 170 . 1 . 1 50 50 GLU N N 15 117.073 0.050 . 1 . . . . . 50 GLU N . 51990 1 171 . 1 . 1 51 51 ASP H H 1 7.978 0.005 . 1 . . . . . 51 ASP HN . 51990 1 172 . 1 . 1 51 51 ASP C C 13 179.634 0.050 . 1 . . . . . 51 ASP C . 51990 1 173 . 1 . 1 51 51 ASP CA C 13 56.707 0.050 . 1 . . . . . 51 ASP CA . 51990 1 174 . 1 . 1 51 51 ASP CB C 13 38.933 0.050 . 1 . . . . . 51 ASP CB . 51990 1 175 . 1 . 1 51 51 ASP N N 15 120.289 0.050 . 1 . . . . . 51 ASP N . 51990 1 176 . 1 . 1 52 52 SER H H 1 8.444 0.005 . 1 . . . . . 52 SER HN . 51990 1 177 . 1 . 1 52 52 SER C C 13 174.059 0.050 . 1 . . . . . 52 SER C . 51990 1 178 . 1 . 1 52 52 SER CA C 13 62.627 0.050 . 1 . . . . . 52 SER CA . 51990 1 179 . 1 . 1 52 52 SER N N 15 119.476 0.050 . 1 . . . . . 52 SER N . 51990 1 180 . 1 . 1 53 53 LEU H H 1 7.674 0.005 . 1 . . . . . 53 LEU HN . 51990 1 181 . 1 . 1 53 53 LEU C C 13 178.389 0.050 . 1 . . . . . 53 LEU C . 51990 1 182 . 1 . 1 53 53 LEU CA C 13 56.892 0.050 . 1 . . . . . 53 LEU CA . 51990 1 183 . 1 . 1 53 53 LEU CB C 13 38.566 0.050 . 1 . . . . . 53 LEU CB . 51990 1 184 . 1 . 1 53 53 LEU N N 15 121.784 0.050 . 1 . . . . . 53 LEU N . 51990 1 185 . 1 . 1 54 54 GLN H H 1 8.191 0.005 . 1 . . . . . 54 GLN HN . 51990 1 186 . 1 . 1 54 54 GLN C C 13 177.149 0.050 . 1 . . . . . 54 GLN C . 51990 1 187 . 1 . 1 54 54 GLN CA C 13 58.153 0.050 . 1 . . . . . 54 GLN CA . 51990 1 188 . 1 . 1 54 54 GLN CB C 13 27.980 0.050 . 1 . . . . . 54 GLN CB . 51990 1 189 . 1 . 1 54 54 GLN N N 15 117.878 0.050 . 1 . . . . . 54 GLN N . 51990 1 190 . 1 . 1 55 55 LYS H H 1 7.610 0.005 . 1 . . . . . 55 LYS HN . 51990 1 191 . 1 . 1 55 55 LYS C C 13 179.470 0.050 . 1 . . . . . 55 LYS C . 51990 1 192 . 1 . 1 55 55 LYS CA C 13 59.292 0.050 . 1 . . . . . 55 LYS CA . 51990 1 193 . 1 . 1 55 55 LYS CB C 13 31.343 0.050 . 1 . . . . . 55 LYS CB . 51990 1 194 . 1 . 1 55 55 LYS N N 15 118.216 0.050 . 1 . . . . . 55 LYS N . 51990 1 195 . 1 . 1 56 56 ILE H H 1 7.549 0.005 . 1 . . . . . 56 ILE HN . 51990 1 196 . 1 . 1 56 56 ILE C C 13 177.496 0.050 . 1 . . . . . 56 ILE C . 51990 1 197 . 1 . 1 56 56 ILE CA C 13 65.049 0.050 . 1 . . . . . 56 ILE CA . 51990 1 198 . 1 . 1 56 56 ILE CB C 13 36.999 0.050 . 1 . . . . . 56 ILE CB . 51990 1 199 . 1 . 1 56 56 ILE N N 15 120.625 0.050 . 1 . . . . . 56 ILE N . 51990 1 200 . 1 . 1 57 57 LEU H H 1 8.446 0.005 . 1 . . . . . 57 LEU HN . 51990 1 201 . 1 . 1 57 57 LEU C C 13 181.099 0.050 . 1 . . . . . 57 LEU C . 51990 1 202 . 1 . 1 57 57 LEU CA C 13 57.922 0.050 . 1 . . . . . 57 LEU CA . 51990 1 203 . 1 . 1 57 57 LEU CB C 13 38.968 0.050 . 1 . . . . . 57 LEU CB . 51990 1 204 . 1 . 1 57 57 LEU N N 15 119.401 0.050 . 1 . . . . . 57 LEU N . 51990 1 205 . 1 . 1 58 58 ASP H H 1 8.679 0.005 . 1 . . . . . 58 ASP HN . 51990 1 206 . 1 . 1 58 58 ASP C C 13 179.273 0.050 . 1 . . . . . 58 ASP C . 51990 1 207 . 1 . 1 58 58 ASP CA C 13 56.469 0.050 . 1 . . . . . 58 ASP CA . 51990 1 208 . 1 . 1 58 58 ASP CB C 13 39.554 0.050 . 1 . . . . . 58 ASP CB . 51990 1 209 . 1 . 1 58 58 ASP N N 15 119.092 0.050 . 1 . . . . . 58 ASP N . 51990 1 210 . 1 . 1 59 59 LEU H H 1 7.711 0.005 . 1 . . . . . 59 LEU HN . 51990 1 211 . 1 . 1 59 59 LEU C C 13 178.449 0.050 . 1 . . . . . 59 LEU C . 51990 1 212 . 1 . 1 59 59 LEU CA C 13 57.348 0.050 . 1 . . . . . 59 LEU CA . 51990 1 213 . 1 . 1 59 59 LEU CB C 13 40.851 0.050 . 1 . . . . . 59 LEU CB . 51990 1 214 . 1 . 1 59 59 LEU N N 15 122.337 0.050 . 1 . . . . . 59 LEU N . 51990 1 215 . 1 . 1 60 60 ALA H H 1 7.103 0.005 . 1 . . . . . 60 ALA HN . 51990 1 216 . 1 . 1 60 60 ALA N N 15 118.701 0.050 . 1 . . . . . 60 ALA N . 51990 1 217 . 1 . 1 61 61 ASP H H 1 7.859 0.005 . 1 . . . . . 61 ASP HN . 51990 1 218 . 1 . 1 61 61 ASP N N 15 120.516 0.050 . 1 . . . . . 61 ASP N . 51990 1 219 . 1 . 1 62 62 LYS H H 1 7.781 0.005 . 1 . . . . . 62 LYS HN . 51990 1 220 . 1 . 1 62 62 LYS N N 15 118.358 0.050 . 1 . . . . . 62 LYS N . 51990 1 221 . 1 . 1 63 63 LYS H H 1 8.535 0.005 . 1 . . . . . 63 LYS HN . 51990 1 222 . 1 . 1 63 63 LYS N N 15 126.904 0.050 . 1 . . . . . 63 LYS N . 51990 1 223 . 1 . 1 64 64 VAL H H 1 8.419 0.005 . 1 . . . . . 64 VAL HN . 51990 1 224 . 1 . 1 64 64 VAL N N 15 116.467 0.050 . 1 . . . . . 64 VAL N . 51990 1 225 . 1 . 1 65 65 SER H H 1 9.036 0.005 . 1 . . . . . 65 SER HN . 51990 1 226 . 1 . 1 65 65 SER N N 15 119.443 0.050 . 1 . . . . . 65 SER N . 51990 1 227 . 1 . 1 66 66 ALA H H 1 8.932 0.005 . 1 . . . . . 66 ALA HN . 51990 1 228 . 1 . 1 66 66 ALA N N 15 124.133 0.050 . 1 . . . . . 66 ALA N . 51990 1 229 . 1 . 1 67 67 GLU H H 1 8.612 0.005 . 1 . . . . . 67 GLU HN . 51990 1 230 . 1 . 1 67 67 GLU N N 15 117.851 0.050 . 1 . . . . . 67 GLU N . 51990 1 231 . 1 . 1 68 68 GLU H H 1 7.905 0.005 . 1 . . . . . 68 GLU HN . 51990 1 232 . 1 . 1 68 68 GLU N N 15 122.700 0.050 . 1 . . . . . 68 GLU N . 51990 1 233 . 1 . 1 69 69 PHE H H 1 8.880 0.005 . 1 . . . . . 69 PHE HN . 51990 1 234 . 1 . 1 69 69 PHE N N 15 121.363 0.050 . 1 . . . . . 69 PHE N . 51990 1 235 . 1 . 1 70 70 LYS H H 1 7.659 0.005 . 1 . . . . . 70 LYS HN . 51990 1 236 . 1 . 1 70 70 LYS N N 15 116.009 0.050 . 1 . . . . . 70 LYS N . 51990 1 237 . 1 . 1 71 71 GLU H H 1 7.786 0.005 . 1 . . . . . 71 GLU HN . 51990 1 238 . 1 . 1 71 71 GLU N N 15 121.104 0.050 . 1 . . . . . 71 GLU N . 51990 1 239 . 1 . 1 72 72 LEU H H 1 8.471 0.005 . 1 . . . . . 72 LEU HN . 51990 1 240 . 1 . 1 72 72 LEU N N 15 121.662 0.050 . 1 . . . . . 72 LEU N . 51990 1 241 . 1 . 1 73 73 ALA H H 1 7.732 0.005 . 1 . . . . . 73 ALA HN . 51990 1 242 . 1 . 1 73 73 ALA N N 15 120.064 0.050 . 1 . . . . . 73 ALA N . 51990 1 243 . 1 . 1 74 74 LYS H H 1 7.723 0.005 . 1 . . . . . 74 LYS HN . 51990 1 244 . 1 . 1 74 74 LYS N N 15 118.918 0.050 . 1 . . . . . 74 LYS N . 51990 1 245 . 1 . 1 75 75 ARG H H 1 8.299 0.005 . 1 . . . . . 75 ARG HN . 51990 1 246 . 1 . 1 75 75 ARG C C 13 179.687 0.050 . 1 . . . . . 75 ARG C . 51990 1 247 . 1 . 1 75 75 ARG CA C 13 59.327 0.050 . 1 . . . . . 75 ARG CA . 51990 1 248 . 1 . 1 75 75 ARG CB C 13 29.298 0.050 . 1 . . . . . 75 ARG CB . 51990 1 249 . 1 . 1 75 75 ARG N N 15 121.205 0.050 . 1 . . . . . 75 ARG N . 51990 1 250 . 1 . 1 76 76 LYS H H 1 7.843 0.005 . 1 . . . . . 76 LYS HN . 51990 1 251 . 1 . 1 76 76 LYS C C 13 179.261 0.050 . 1 . . . . . 76 LYS C . 51990 1 252 . 1 . 1 76 76 LYS CA C 13 58.760 0.050 . 1 . . . . . 76 LYS CA . 51990 1 253 . 1 . 1 76 76 LYS CB C 13 29.421 0.050 . 1 . . . . . 76 LYS CB . 51990 1 254 . 1 . 1 76 76 LYS N N 15 119.457 0.050 . 1 . . . . . 76 LYS N . 51990 1 255 . 1 . 1 77 77 ASN H H 1 8.253 0.005 . 1 . . . . . 77 ASN HN . 51990 1 256 . 1 . 1 77 77 ASN N N 15 118.913 0.050 . 1 . . . . . 77 ASN N . 51990 1 257 . 1 . 1 78 78 ASP H H 1 8.968 0.005 . 1 . . . . . 78 ASP HN . 51990 1 258 . 1 . 1 78 78 ASP C C 13 179.136 0.050 . 1 . . . . . 78 ASP C . 51990 1 259 . 1 . 1 78 78 ASP CA C 13 56.925 0.050 . 1 . . . . . 78 ASP CA . 51990 1 260 . 1 . 1 78 78 ASP CB C 13 39.082 0.050 . 1 . . . . . 78 ASP CB . 51990 1 261 . 1 . 1 78 78 ASP N N 15 119.340 0.050 . 1 . . . . . 78 ASP N . 51990 1 262 . 1 . 1 79 79 ASN H H 1 7.314 0.005 . 1 . . . . . 79 ASN HN . 51990 1 263 . 1 . 1 79 79 ASN C C 13 176.773 0.050 . 1 . . . . . 79 ASN C . 51990 1 264 . 1 . 1 79 79 ASN CA C 13 55.062 0.050 . 1 . . . . . 79 ASN CA . 51990 1 265 . 1 . 1 79 79 ASN CB C 13 37.768 0.050 . 1 . . . . . 79 ASN CB . 51990 1 266 . 1 . 1 79 79 ASN N N 15 118.493 0.050 . 1 . . . . . 79 ASN N . 51990 1 267 . 1 . 1 80 80 TYR H H 1 8.361 0.005 . 1 . . . . . 80 TYR HN . 51990 1 268 . 1 . 1 80 80 TYR C C 13 176.429 0.050 . 1 . . . . . 80 TYR C . 51990 1 269 . 1 . 1 80 80 TYR CA C 13 61.692 0.050 . 1 . . . . . 80 TYR CA . 51990 1 270 . 1 . 1 80 80 TYR CB C 13 38.211 0.050 . 1 . . . . . 80 TYR CB . 51990 1 271 . 1 . 1 80 80 TYR N N 15 122.056 0.050 . 1 . . . . . 80 TYR N . 51990 1 272 . 1 . 1 81 81 VAL H H 1 9.030 0.005 . 1 . . . . . 81 VAL HN . 51990 1 273 . 1 . 1 81 81 VAL C C 13 178.672 0.050 . 1 . . . . . 81 VAL C . 51990 1 274 . 1 . 1 81 81 VAL CA C 13 65.609 0.050 . 1 . . . . . 81 VAL CA . 51990 1 275 . 1 . 1 81 81 VAL CB C 13 30.320 0.050 . 1 . . . . . 81 VAL CB . 51990 1 276 . 1 . 1 81 81 VAL N N 15 119.112 0.050 . 1 . . . . . 81 VAL N . 51990 1 277 . 1 . 1 82 82 LYS H H 1 7.063 0.005 . 1 . . . . . 82 LYS HN . 51990 1 278 . 1 . 1 82 82 LYS N N 15 118.979 0.050 . 1 . . . . . 82 LYS N . 51990 1 279 . 1 . 1 83 83 MET H H 1 7.430 0.005 . 1 . . . . . 83 MET HN . 51990 1 280 . 1 . 1 83 83 MET N N 15 117.900 0.050 . 1 . . . . . 83 MET N . 51990 1 281 . 1 . 1 84 84 ILE H H 1 7.167 0.005 . 1 . . . . . 84 ILE HN . 51990 1 282 . 1 . 1 84 84 ILE N N 15 108.678 0.050 . 1 . . . . . 84 ILE N . 51990 1 283 . 1 . 1 85 85 GLN H H 1 6.926 0.005 . 1 . . . . . 85 GLN HN . 51990 1 284 . 1 . 1 85 85 GLN C C 13 176.292 0.050 . 1 . . . . . 85 GLN C . 51990 1 285 . 1 . 1 85 85 GLN CA C 13 57.369 0.050 . 1 . . . . . 85 GLN CA . 51990 1 286 . 1 . 1 85 85 GLN CB C 13 27.506 0.050 . 1 . . . . . 85 GLN CB . 51990 1 287 . 1 . 1 85 85 GLN N N 15 118.071 0.050 . 1 . . . . . 85 GLN N . 51990 1 288 . 1 . 1 86 86 ASP H H 1 7.280 0.005 . 1 . . . . . 86 ASP HN . 51990 1 289 . 1 . 1 86 86 ASP C C 13 177.067 0.050 . 1 . . . . . 86 ASP C . 51990 1 290 . 1 . 1 86 86 ASP CA C 13 53.806 0.050 . 1 . . . . . 86 ASP CA . 51990 1 291 . 1 . 1 86 86 ASP CB C 13 40.465 0.050 . 1 . . . . . 86 ASP CB . 51990 1 292 . 1 . 1 86 86 ASP N N 15 113.814 0.050 . 1 . . . . . 86 ASP N . 51990 1 293 . 1 . 1 87 87 VAL H H 1 7.151 0.005 . 1 . . . . . 87 VAL HN . 51990 1 294 . 1 . 1 87 87 VAL N N 15 124.348 0.050 . 1 . . . . . 87 VAL N . 51990 1 295 . 1 . 1 88 88 SER H H 1 9.320 0.005 . 1 . . . . . 88 SER HN . 51990 1 296 . 1 . 1 88 88 SER N N 15 126.083 0.050 . 1 . . . . . 88 SER N . 51990 1 297 . 1 . 1 90 90 ALA H H 1 7.775 0.005 . 1 . . . . . 90 ALA HN . 51990 1 298 . 1 . 1 90 90 ALA N N 15 119.719 0.050 . 1 . . . . . 90 ALA N . 51990 1 299 . 1 . 1 91 91 ASP H H 1 8.117 0.005 . 1 . . . . . 91 ASP HN . 51990 1 300 . 1 . 1 91 91 ASP N N 15 115.674 0.050 . 1 . . . . . 91 ASP N . 51990 1 301 . 1 . 1 92 92 VAL H H 1 7.148 0.005 . 1 . . . . . 92 VAL HN . 51990 1 302 . 1 . 1 92 92 VAL N N 15 123.316 0.050 . 1 . . . . . 92 VAL N . 51990 1 303 . 1 . 1 93 93 TYR H H 1 9.191 0.005 . 1 . . . . . 93 TYR HN . 51990 1 304 . 1 . 1 93 93 TYR N N 15 131.599 0.050 . 1 . . . . . 93 TYR N . 51990 1 305 . 1 . 1 95 95 GLY H H 1 8.487 0.005 . 1 . . . . . 95 GLY HN . 51990 1 306 . 1 . 1 95 95 GLY N N 15 111.145 0.050 . 1 . . . . . 95 GLY N . 51990 1 307 . 1 . 1 96 96 ILE H H 1 7.235 0.005 . 1 . . . . . 96 ILE HN . 51990 1 308 . 1 . 1 96 96 ILE N N 15 121.656 0.050 . 1 . . . . . 96 ILE N . 51990 1 309 . 1 . 1 97 97 LEU H H 1 8.820 0.005 . 1 . . . . . 97 LEU HN . 51990 1 310 . 1 . 1 97 97 LEU N N 15 121.250 0.050 . 1 . . . . . 97 LEU N . 51990 1 311 . 1 . 1 98 98 GLN H H 1 8.645 0.005 . 1 . . . . . 98 GLN HN . 51990 1 312 . 1 . 1 98 98 GLN N N 15 117.509 0.050 . 1 . . . . . 98 GLN N . 51990 1 313 . 1 . 1 99 99 LEU H H 1 7.865 0.005 . 1 . . . . . 99 LEU HN . 51990 1 314 . 1 . 1 99 99 LEU N N 15 119.745 0.050 . 1 . . . . . 99 LEU N . 51990 1 315 . 1 . 1 100 100 LEU H H 1 8.359 0.005 . 1 . . . . . 100 LEU HN . 51990 1 316 . 1 . 1 100 100 LEU N N 15 119.187 0.050 . 1 . . . . . 100 LEU N . 51990 1 317 . 1 . 1 101 101 LYS H H 1 7.914 0.005 . 1 . . . . . 101 LYS HN . 51990 1 318 . 1 . 1 101 101 LYS N N 15 117.718 0.050 . 1 . . . . . 101 LYS N . 51990 1 319 . 1 . 1 102 102 ASP H H 1 8.832 0.005 . 1 . . . . . 102 ASP HN . 51990 1 320 . 1 . 1 102 102 ASP N N 15 122.706 0.050 . 1 . . . . . 102 ASP N . 51990 1 321 . 1 . 1 103 103 LEU H H 1 9.369 0.005 . 1 . . . . . 103 LEU HN . 51990 1 322 . 1 . 1 103 103 LEU N N 15 123.557 0.050 . 1 . . . . . 103 LEU N . 51990 1 323 . 1 . 1 104 104 ARG H H 1 8.323 0.005 . 1 . . . . . 104 ARG HN . 51990 1 324 . 1 . 1 104 104 ARG N N 15 120.043 0.050 . 1 . . . . . 104 ARG N . 51990 1 325 . 1 . 1 105 105 SER H H 1 8.717 0.005 . 1 . . . . . 105 SER HN . 51990 1 326 . 1 . 1 105 105 SER N N 15 117.171 0.050 . 1 . . . . . 105 SER N . 51990 1 327 . 1 . 1 106 106 ASN H H 1 7.446 0.005 . 1 . . . . . 106 ASN HN . 51990 1 328 . 1 . 1 106 106 ASN N N 15 118.171 0.050 . 1 . . . . . 106 ASN N . 51990 1 329 . 1 . 1 107 107 LYS H H 1 7.920 0.005 . 1 . . . . . 107 LYS HN . 51990 1 330 . 1 . 1 107 107 LYS N N 15 114.831 0.050 . 1 . . . . . 107 LYS N . 51990 1 331 . 1 . 1 108 108 ILE H H 1 7.977 0.005 . 1 . . . . . 108 ILE HN . 51990 1 332 . 1 . 1 108 108 ILE C C 13 175.772 0.050 . 1 . . . . . 108 ILE C . 51990 1 333 . 1 . 1 108 108 ILE CA C 13 59.863 0.050 . 1 . . . . . 108 ILE CA . 51990 1 334 . 1 . 1 108 108 ILE CB C 13 36.832 0.050 . 1 . . . . . 108 ILE CB . 51990 1 335 . 1 . 1 108 108 ILE N N 15 122.372 0.050 . 1 . . . . . 108 ILE N . 51990 1 336 . 1 . 1 109 109 LYS H H 1 7.711 0.005 . 1 . . . . . 109 LYS HN . 51990 1 337 . 1 . 1 109 109 LYS C C 13 175.703 0.050 . 1 . . . . . 109 LYS C . 51990 1 338 . 1 . 1 109 109 LYS CA C 13 54.967 0.050 . 1 . . . . . 109 LYS CA . 51990 1 339 . 1 . 1 109 109 LYS CB C 13 32.457 0.050 . 1 . . . . . 109 LYS CB . 51990 1 340 . 1 . 1 109 109 LYS N N 15 125.074 0.050 . 1 . . . . . 109 LYS N . 51990 1 341 . 1 . 1 110 110 ILE H H 1 9.291 0.005 . 1 . . . . . 110 ILE HN . 51990 1 342 . 1 . 1 110 110 ILE C C 13 175.741 0.050 . 1 . . . . . 110 ILE C . 51990 1 343 . 1 . 1 110 110 ILE CA C 13 61.006 0.050 . 1 . . . . . 110 ILE CA . 51990 1 344 . 1 . 1 110 110 ILE CB C 13 39.930 0.050 . 1 . . . . . 110 ILE CB . 51990 1 345 . 1 . 1 110 110 ILE N N 15 122.100 0.050 . 1 . . . . . 110 ILE N . 51990 1 346 . 1 . 1 111 111 ALA H H 1 8.824 0.005 . 1 . . . . . 111 ALA HN . 51990 1 347 . 1 . 1 111 111 ALA C C 13 176.226 0.050 . 1 . . . . . 111 ALA C . 51990 1 348 . 1 . 1 111 111 ALA CA C 13 48.834 0.050 . 1 . . . . . 111 ALA CA . 51990 1 349 . 1 . 1 111 111 ALA CB C 13 23.079 0.050 . 1 . . . . . 111 ALA CB . 51990 1 350 . 1 . 1 111 111 ALA N N 15 128.480 0.050 . 1 . . . . . 111 ALA N . 51990 1 351 . 1 . 1 112 112 LEU H H 1 8.588 0.005 . 1 . . . . . 112 LEU HN . 51990 1 352 . 1 . 1 112 112 LEU C C 13 173.845 0.050 . 1 . . . . . 112 LEU C . 51990 1 353 . 1 . 1 112 112 LEU CA C 13 54.166 0.050 . 1 . . . . . 112 LEU CA . 51990 1 354 . 1 . 1 112 112 LEU CB C 13 42.992 0.050 . 1 . . . . . 112 LEU CB . 51990 1 355 . 1 . 1 112 112 LEU N N 15 123.878 0.050 . 1 . . . . . 112 LEU N . 51990 1 356 . 1 . 1 113 113 ALA H H 1 9.502 0.005 . 1 . . . . . 113 ALA HN . 51990 1 357 . 1 . 1 113 113 ALA C C 13 174.131 0.050 . 1 . . . . . 113 ALA C . 51990 1 358 . 1 . 1 113 113 ALA CA C 13 49.350 0.050 . 1 . . . . . 113 ALA CA . 51990 1 359 . 1 . 1 113 113 ALA CB C 13 18.722 0.050 . 1 . . . . . 113 ALA CB . 51990 1 360 . 1 . 1 113 113 ALA N N 15 133.635 0.050 . 1 . . . . . 113 ALA N . 51990 1 361 . 1 . 1 115 115 ALA H H 1 10.871 0.005 . 1 . . . . . 115 ALA HN . 51990 1 362 . 1 . 1 115 115 ALA C C 13 177.717 0.050 . 1 . . . . . 115 ALA C . 51990 1 363 . 1 . 1 115 115 ALA CA C 13 52.270 0.050 . 1 . . . . . 115 ALA CA . 51990 1 364 . 1 . 1 115 115 ALA CB C 13 17.932 0.050 . 1 . . . . . 115 ALA CB . 51990 1 365 . 1 . 1 115 115 ALA N N 15 129.597 0.050 . 1 . . . . . 115 ALA N . 51990 1 366 . 1 . 1 116 116 SER H H 1 9.220 0.005 . 1 . . . . . 116 SER HN . 51990 1 367 . 1 . 1 116 116 SER C C 13 179.620 0.050 . 1 . . . . . 116 SER C . 51990 1 368 . 1 . 1 116 116 SER CA C 13 55.962 0.050 . 1 . . . . . 116 SER CA . 51990 1 369 . 1 . 1 116 116 SER CB C 13 62.917 0.050 . 1 . . . . . 116 SER CB . 51990 1 370 . 1 . 1 116 116 SER N N 15 114.195 0.050 . 1 . . . . . 116 SER N . 51990 1 371 . 1 . 1 117 117 LYS H H 1 11.437 0.005 . 1 . . . . . 117 LYS HN . 51990 1 372 . 1 . 1 117 117 LYS C C 13 177.715 0.050 . 1 . . . . . 117 LYS C . 51990 1 373 . 1 . 1 117 117 LYS CA C 13 58.155 0.050 . 1 . . . . . 117 LYS CA . 51990 1 374 . 1 . 1 117 117 LYS CB C 13 31.065 0.050 . 1 . . . . . 117 LYS CB . 51990 1 375 . 1 . 1 117 117 LYS N N 15 137.570 0.050 . 1 . . . . . 117 LYS N . 51990 1 376 . 1 . 1 118 118 ASN H H 1 8.252 0.005 . 1 . . . . . 118 ASN HN . 51990 1 377 . 1 . 1 118 118 ASN C C 13 174.333 0.050 . 1 . . . . . 118 ASN C . 51990 1 378 . 1 . 1 118 118 ASN CA C 13 54.318 0.050 . 1 . . . . . 118 ASN CA . 51990 1 379 . 1 . 1 118 118 ASN CB C 13 39.536 0.050 . 1 . . . . . 118 ASN CB . 51990 1 380 . 1 . 1 118 118 ASN N N 15 116.940 0.050 . 1 . . . . . 118 ASN N . 51990 1 381 . 1 . 1 119 119 GLY H H 1 7.553 0.005 . 1 . . . . . 119 GLY HN . 51990 1 382 . 1 . 1 119 119 GLY N N 15 106.765 0.050 . 1 . . . . . 119 GLY N . 51990 1 383 . 1 . 1 121 121 PHE H H 1 7.730 0.005 . 1 . . . . . 121 PHE HN . 51990 1 384 . 1 . 1 121 121 PHE N N 15 119.728 0.050 . 1 . . . . . 121 PHE N . 51990 1 385 . 1 . 1 122 122 LEU H H 1 7.979 0.005 . 1 . . . . . 122 LEU HN . 51990 1 386 . 1 . 1 122 122 LEU N N 15 120.064 0.050 . 1 . . . . . 122 LEU N . 51990 1 387 . 1 . 1 123 123 LEU H H 1 8.431 0.005 . 1 . . . . . 123 LEU HN . 51990 1 388 . 1 . 1 123 123 LEU C C 13 179.146 0.050 . 1 . . . . . 123 LEU C . 51990 1 389 . 1 . 1 123 123 LEU CA C 13 58.188 0.050 . 1 . . . . . 123 LEU CA . 51990 1 390 . 1 . 1 123 123 LEU CB C 13 40.247 0.050 . 1 . . . . . 123 LEU CB . 51990 1 391 . 1 . 1 123 123 LEU N N 15 117.352 0.050 . 1 . . . . . 123 LEU N . 51990 1 392 . 1 . 1 124 124 GLU H H 1 7.631 0.005 . 1 . . . . . 124 GLU HN . 51990 1 393 . 1 . 1 124 124 GLU C C 13 180.893 0.050 . 1 . . . . . 124 GLU C . 51990 1 394 . 1 . 1 124 124 GLU CA C 13 58.723 0.050 . 1 . . . . . 124 GLU CA . 51990 1 395 . 1 . 1 124 124 GLU CB C 13 28.053 0.050 . 1 . . . . . 124 GLU CB . 51990 1 396 . 1 . 1 124 124 GLU N N 15 120.864 0.050 . 1 . . . . . 124 GLU N . 51990 1 397 . 1 . 1 125 125 ARG H H 1 8.138 0.005 . 1 . . . . . 125 ARG HN . 51990 1 398 . 1 . 1 125 125 ARG N N 15 120.991 0.050 . 1 . . . . . 125 ARG N . 51990 1 399 . 1 . 1 126 126 MET H H 1 7.325 0.005 . 1 . . . . . 126 MET HN . 51990 1 400 . 1 . 1 126 126 MET N N 15 113.203 0.050 . 1 . . . . . 126 MET N . 51990 1 401 . 1 . 1 127 127 ASN H H 1 8.026 0.005 . 1 . . . . . 127 ASN HN . 51990 1 402 . 1 . 1 127 127 ASN N N 15 117.095 0.050 . 1 . . . . . 127 ASN N . 51990 1 403 . 1 . 1 128 128 LEU H H 1 8.702 0.005 . 1 . . . . . 128 LEU HN . 51990 1 404 . 1 . 1 128 128 LEU N N 15 114.316 0.050 . 1 . . . . . 128 LEU N . 51990 1 405 . 1 . 1 129 129 THR H H 1 7.447 0.005 . 1 . . . . . 129 THR HN . 51990 1 406 . 1 . 1 129 129 THR N N 15 115.633 0.050 . 1 . . . . . 129 THR N . 51990 1 407 . 1 . 1 130 130 GLY H H 1 8.630 0.005 . 1 . . . . . 130 GLY HN . 51990 1 408 . 1 . 1 130 130 GLY N N 15 106.232 0.050 . 1 . . . . . 130 GLY N . 51990 1 409 . 1 . 1 131 131 TYR H H 1 7.788 0.005 . 1 . . . . . 131 TYR HN . 51990 1 410 . 1 . 1 131 131 TYR N N 15 116.163 0.050 . 1 . . . . . 131 TYR N . 51990 1 411 . 1 . 1 132 132 PHE H H 1 7.381 0.005 . 1 . . . . . 132 PHE HN . 51990 1 412 . 1 . 1 132 132 PHE N N 15 115.398 0.050 . 1 . . . . . 132 PHE N . 51990 1 413 . 1 . 1 133 133 ASP H H 1 9.226 0.005 . 1 . . . . . 133 ASP HN . 51990 1 414 . 1 . 1 133 133 ASP N N 15 124.886 0.050 . 1 . . . . . 133 ASP N . 51990 1 415 . 1 . 1 134 134 ALA H H 1 7.713 0.005 . 1 . . . . . 134 ALA HN . 51990 1 416 . 1 . 1 134 134 ALA N N 15 115.626 0.050 . 1 . . . . . 134 ALA N . 51990 1 417 . 1 . 1 135 135 ILE H H 1 8.634 0.005 . 1 . . . . . 135 ILE HN . 51990 1 418 . 1 . 1 135 135 ILE N N 15 121.377 0.050 . 1 . . . . . 135 ILE N . 51990 1 419 . 1 . 1 136 136 ALA H H 1 8.571 0.005 . 1 . . . . . 136 ALA HN . 51990 1 420 . 1 . 1 136 136 ALA C C 13 175.709 0.050 . 1 . . . . . 136 ALA C . 51990 1 421 . 1 . 1 136 136 ALA CA C 13 51.543 0.050 . 1 . . . . . 136 ALA CA . 51990 1 422 . 1 . 1 136 136 ALA CB C 13 17.867 0.050 . 1 . . . . . 136 ALA CB . 51990 1 423 . 1 . 1 136 136 ALA N N 15 130.874 0.050 . 1 . . . . . 136 ALA N . 51990 1 424 . 1 . 1 137 137 ASP H H 1 8.492 0.005 . 1 . . . . . 137 ASP HN . 51990 1 425 . 1 . 1 137 137 ASP C C 13 176.163 0.050 . 1 . . . . . 137 ASP C . 51990 1 426 . 1 . 1 137 137 ASP CA C 13 50.676 0.050 . 1 . . . . . 137 ASP CA . 51990 1 427 . 1 . 1 137 137 ASP CB C 13 41.395 0.050 . 1 . . . . . 137 ASP CB . 51990 1 428 . 1 . 1 137 137 ASP N N 15 124.478 0.050 . 1 . . . . . 137 ASP N . 51990 1 429 . 1 . 1 138 138 PRO C C 13 178.039 0.050 . 1 . . . . . 138 PRO C . 51990 1 430 . 1 . 1 138 138 PRO CA C 13 63.538 0.050 . 1 . . . . . 138 PRO CA . 51990 1 431 . 1 . 1 138 138 PRO CB C 13 31.300 0.050 . 1 . . . . . 138 PRO CB . 51990 1 432 . 1 . 1 139 139 ALA H H 1 8.558 0.005 . 1 . . . . . 139 ALA HN . 51990 1 433 . 1 . 1 139 139 ALA C C 13 179.148 0.050 . 1 . . . . . 139 ALA C . 51990 1 434 . 1 . 1 139 139 ALA CA C 13 53.014 0.050 . 1 . . . . . 139 ALA CA . 51990 1 435 . 1 . 1 139 139 ALA CB C 13 18.018 0.050 . 1 . . . . . 139 ALA CB . 51990 1 436 . 1 . 1 139 139 ALA N N 15 120.331 0.050 . 1 . . . . . 139 ALA N . 51990 1 437 . 1 . 1 142 142 ALA H H 1 7.920 0.005 . 1 . . . . . 142 ALA HN . 51990 1 438 . 1 . 1 142 142 ALA C C 13 178.089 0.050 . 1 . . . . . 142 ALA C . 51990 1 439 . 1 . 1 142 142 ALA CA C 13 52.659 0.050 . 1 . . . . . 142 ALA CA . 51990 1 440 . 1 . 1 142 142 ALA CB C 13 17.617 0.050 . 1 . . . . . 142 ALA CB . 51990 1 441 . 1 . 1 142 142 ALA N N 15 124.270 0.050 . 1 . . . . . 142 ALA N . 51990 1 442 . 1 . 1 143 143 ALA H H 1 7.853 0.005 . 1 . . . . . 143 ALA HN . 51990 1 443 . 1 . 1 143 143 ALA C C 13 177.321 0.050 . 1 . . . . . 143 ALA C . 51990 1 444 . 1 . 1 143 143 ALA CA C 13 51.761 0.050 . 1 . . . . . 143 ALA CA . 51990 1 445 . 1 . 1 143 143 ALA CB C 13 19.475 0.050 . 1 . . . . . 143 ALA CB . 51990 1 446 . 1 . 1 143 143 ALA N N 15 120.642 0.050 . 1 . . . . . 143 ALA N . 51990 1 447 . 1 . 1 144 144 SER H H 1 8.234 0.005 . 1 . . . . . 144 SER HN . 51990 1 448 . 1 . 1 144 144 SER C C 13 174.314 0.050 . 1 . . . . . 144 SER C . 51990 1 449 . 1 . 1 144 144 SER CA C 13 58.070 0.050 . 1 . . . . . 144 SER CA . 51990 1 450 . 1 . 1 144 144 SER CB C 13 63.897 0.050 . 1 . . . . . 144 SER CB . 51990 1 451 . 1 . 1 144 144 SER N N 15 115.995 0.050 . 1 . . . . . 144 SER N . 51990 1 452 . 1 . 1 151 151 PHE H H 1 7.236 0.005 . 1 . . . . . 151 PHE HN . 51990 1 453 . 1 . 1 151 151 PHE N N 15 120.796 0.050 . 1 . . . . . 151 PHE N . 51990 1 454 . 1 . 1 152 152 ILE H H 1 7.841 0.005 . 1 . . . . . 152 ILE HN . 51990 1 455 . 1 . 1 152 152 ILE C C 13 177.787 0.050 . 1 . . . . . 152 ILE C . 51990 1 456 . 1 . 1 152 152 ILE CA C 13 65.517 0.050 . 1 . . . . . 152 ILE CA . 51990 1 457 . 1 . 1 152 152 ILE CB C 13 37.379 0.050 . 1 . . . . . 152 ILE CB . 51990 1 458 . 1 . 1 152 152 ILE N N 15 120.254 0.050 . 1 . . . . . 152 ILE N . 51990 1 459 . 1 . 1 153 153 ALA H H 1 8.317 0.005 . 1 . . . . . 153 ALA HN . 51990 1 460 . 1 . 1 153 153 ALA C C 13 180.915 0.050 . 1 . . . . . 153 ALA C . 51990 1 461 . 1 . 1 153 153 ALA CA C 13 54.191 0.050 . 1 . . . . . 153 ALA CA . 51990 1 462 . 1 . 1 153 153 ALA CB C 13 17.685 0.050 . 1 . . . . . 153 ALA CB . 51990 1 463 . 1 . 1 153 153 ALA N N 15 120.056 0.050 . 1 . . . . . 153 ALA N . 51990 1 464 . 1 . 1 154 154 ALA H H 1 7.898 0.005 . 1 . . . . . 154 ALA HN . 51990 1 465 . 1 . 1 154 154 ALA C C 13 176.709 0.050 . 1 . . . . . 154 ALA C . 51990 1 466 . 1 . 1 154 154 ALA CA C 13 55.227 0.050 . 1 . . . . . 154 ALA CA . 51990 1 467 . 1 . 1 154 154 ALA CB C 13 17.767 0.050 . 1 . . . . . 154 ALA CB . 51990 1 468 . 1 . 1 154 154 ALA N N 15 122.450 0.050 . 1 . . . . . 154 ALA N . 51990 1 469 . 1 . 1 155 155 ALA H H 1 7.579 0.005 . 1 . . . . . 155 ALA HN . 51990 1 470 . 1 . 1 155 155 ALA C C 13 179.726 0.050 . 1 . . . . . 155 ALA C . 51990 1 471 . 1 . 1 155 155 ALA CA C 13 54.272 0.050 . 1 . . . . . 155 ALA CA . 51990 1 472 . 1 . 1 155 155 ALA CB C 13 16.125 0.050 . 1 . . . . . 155 ALA CB . 51990 1 473 . 1 . 1 155 155 ALA N N 15 118.802 0.050 . 1 . . . . . 155 ALA N . 51990 1 474 . 1 . 1 156 156 HIS H H 1 8.417 0.005 . 1 . . . . . 156 HIS HN . 51990 1 475 . 1 . 1 156 156 HIS C C 13 179.802 0.050 . 1 . . . . . 156 HIS C . 51990 1 476 . 1 . 1 156 156 HIS CA C 13 58.054 0.050 . 1 . . . . . 156 HIS CA . 51990 1 477 . 1 . 1 156 156 HIS CB C 13 28.953 0.050 . 1 . . . . . 156 HIS CB . 51990 1 478 . 1 . 1 156 156 HIS N N 15 116.405 0.050 . 1 . . . . . 156 HIS N . 51990 1 479 . 1 . 1 157 157 ALA H H 1 8.313 0.005 . 1 . . . . . 157 ALA HN . 51990 1 480 . 1 . 1 157 157 ALA C C 13 179.378 0.050 . 1 . . . . . 157 ALA C . 51990 1 481 . 1 . 1 157 157 ALA CA C 13 54.142 0.050 . 1 . . . . . 157 ALA CA . 51990 1 482 . 1 . 1 157 157 ALA CB C 13 17.647 0.050 . 1 . . . . . 157 ALA CB . 51990 1 483 . 1 . 1 157 157 ALA N N 15 122.214 0.050 . 1 . . . . . 157 ALA N . 51990 1 484 . 1 . 1 158 158 VAL H H 1 7.265 0.005 . 1 . . . . . 158 VAL HN . 51990 1 485 . 1 . 1 158 158 VAL C C 13 175.544 0.050 . 1 . . . . . 158 VAL C . 51990 1 486 . 1 . 1 158 158 VAL CA C 13 59.487 0.050 . 1 . . . . . 158 VAL CA . 51990 1 487 . 1 . 1 158 158 VAL CB C 13 30.318 0.050 . 1 . . . . . 158 VAL CB . 51990 1 488 . 1 . 1 158 158 VAL N N 15 107.658 0.050 . 1 . . . . . 158 VAL N . 51990 1 489 . 1 . 1 159 159 GLY H H 1 7.824 0.005 . 1 . . . . . 159 GLY HN . 51990 1 490 . 1 . 1 159 159 GLY N N 15 110.038 0.050 . 1 . . . . . 159 GLY N . 51990 1 491 . 1 . 1 160 160 VAL H H 1 7.709 0.005 . 1 . . . . . 160 VAL HN . 51990 1 492 . 1 . 1 160 160 VAL N N 15 116.750 0.050 . 1 . . . . . 160 VAL N . 51990 1 493 . 1 . 1 161 161 ALA H H 1 8.667 0.005 . 1 . . . . . 161 ALA HN . 51990 1 494 . 1 . 1 161 161 ALA N N 15 125.354 0.050 . 1 . . . . . 161 ALA N . 51990 1 495 . 1 . 1 163 163 SER H H 1 7.748 0.005 . 1 . . . . . 163 SER HN . 51990 1 496 . 1 . 1 163 163 SER N N 15 106.699 0.050 . 1 . . . . . 163 SER N . 51990 1 497 . 1 . 1 164 164 GLU H H 1 7.869 0.005 . 1 . . . . . 164 GLU HN . 51990 1 498 . 1 . 1 164 164 GLU N N 15 121.561 0.050 . 1 . . . . . 164 GLU N . 51990 1 499 . 1 . 1 165 165 SER H H 1 8.097 0.005 . 1 . . . . . 165 SER HN . 51990 1 500 . 1 . 1 165 165 SER N N 15 115.171 0.050 . 1 . . . . . 165 SER N . 51990 1 501 . 1 . 1 166 166 ILE H H 1 7.679 0.005 . 1 . . . . . 166 ILE HN . 51990 1 502 . 1 . 1 166 166 ILE C C 13 175.303 0.050 . 1 . . . . . 166 ILE C . 51990 1 503 . 1 . 1 166 166 ILE N N 15 121.750 0.050 . 1 . . . . . 166 ILE N . 51990 1 504 . 1 . 1 167 167 GLY H H 1 8.709 0.005 . 1 . . . . . 167 GLY HN . 51990 1 505 . 1 . 1 167 167 GLY C C 13 170.035 0.050 . 1 . . . . . 167 GLY C . 51990 1 506 . 1 . 1 167 167 GLY N N 15 112.428 0.050 . 1 . . . . . 167 GLY N . 51990 1 507 . 1 . 1 168 168 LEU H H 1 8.240 0.005 . 1 . . . . . 168 LEU HN . 51990 1 508 . 1 . 1 168 168 LEU C C 13 175.398 0.050 . 1 . . . . . 168 LEU C . 51990 1 509 . 1 . 1 168 168 LEU CA C 13 53.111 0.050 . 1 . . . . . 168 LEU CA . 51990 1 510 . 1 . 1 168 168 LEU CB C 13 40.352 0.050 . 1 . . . . . 168 LEU CB . 51990 1 511 . 1 . 1 168 168 LEU N N 15 124.804 0.050 . 1 . . . . . 168 LEU N . 51990 1 512 . 1 . 1 169 169 GLU H H 1 6.728 0.005 . 1 . . . . . 169 GLU HN . 51990 1 513 . 1 . 1 169 169 GLU C C 13 174.456 0.050 . 1 . . . . . 169 GLU C . 51990 1 514 . 1 . 1 169 169 GLU CA C 13 55.404 0.050 . 1 . . . . . 169 GLU CA . 51990 1 515 . 1 . 1 169 169 GLU CB C 13 35.473 0.050 . 1 . . . . . 169 GLU CB . 51990 1 516 . 1 . 1 169 169 GLU N N 15 124.374 0.050 . 1 . . . . . 169 GLU N . 51990 1 517 . 1 . 1 171 171 SER C C 13 174.019 0.050 . 1 . . . . . 171 SER C . 51990 1 518 . 1 . 1 172 172 GLN H H 1 9.120 0.005 . 1 . . . . . 172 GLN HN . 51990 1 519 . 1 . 1 172 172 GLN C C 13 179.285 0.050 . 1 . . . . . 172 GLN C . 51990 1 520 . 1 . 1 172 172 GLN CA C 13 58.861 0.050 . 1 . . . . . 172 GLN CA . 51990 1 521 . 1 . 1 172 172 GLN CB C 13 26.822 0.050 . 1 . . . . . 172 GLN CB . 51990 1 522 . 1 . 1 172 172 GLN N N 15 125.028 0.050 . 1 . . . . . 172 GLN N . 51990 1 523 . 1 . 1 173 173 ALA H H 1 8.648 0.005 . 1 . . . . . 173 ALA HN . 51990 1 524 . 1 . 1 173 173 ALA N N 15 121.138 0.050 . 1 . . . . . 173 ALA N . 51990 1 525 . 1 . 1 180 180 ASP H H 1 8.830 0.005 . 1 . . . . . 180 ASP HN . 51990 1 526 . 1 . 1 180 180 ASP C C 13 178.255 0.050 . 1 . . . . . 180 ASP C . 51990 1 527 . 1 . 1 180 180 ASP CA C 13 56.825 0.050 . 1 . . . . . 180 ASP CA . 51990 1 528 . 1 . 1 180 180 ASP CB C 13 39.275 0.050 . 1 . . . . . 180 ASP CB . 51990 1 529 . 1 . 1 180 180 ASP N N 15 120.846 0.050 . 1 . . . . . 180 ASP N . 51990 1 530 . 1 . 1 181 181 SER H H 1 8.121 0.005 . 1 . . . . . 181 SER HN . 51990 1 531 . 1 . 1 181 181 SER C C 13 173.911 0.050 . 1 . . . . . 181 SER C . 51990 1 532 . 1 . 1 181 181 SER CA C 13 60.641 0.050 . 1 . . . . . 181 SER CA . 51990 1 533 . 1 . 1 181 181 SER CB C 13 63.960 0.050 . 1 . . . . . 181 SER CB . 51990 1 534 . 1 . 1 181 181 SER N N 15 115.924 0.050 . 1 . . . . . 181 SER N . 51990 1 535 . 1 . 1 182 182 GLY H H 1 7.499 0.005 . 1 . . . . . 182 GLY HN . 51990 1 536 . 1 . 1 182 182 GLY C C 13 173.459 0.050 . 1 . . . . . 182 GLY C . 51990 1 537 . 1 . 1 182 182 GLY CA C 13 43.932 0.050 . 1 . . . . . 182 GLY CA . 51990 1 538 . 1 . 1 182 182 GLY N N 15 109.177 0.050 . 1 . . . . . 182 GLY N . 51990 1 539 . 1 . 1 183 183 ALA H H 1 7.119 0.005 . 1 . . . . . 183 ALA HN . 51990 1 540 . 1 . 1 183 183 ALA C C 13 174.951 0.050 . 1 . . . . . 183 ALA C . 51990 1 541 . 1 . 1 183 183 ALA CA C 13 50.971 0.050 . 1 . . . . . 183 ALA CA . 51990 1 542 . 1 . 1 183 183 ALA CB C 13 19.593 0.050 . 1 . . . . . 183 ALA CB . 51990 1 543 . 1 . 1 183 183 ALA N N 15 124.375 0.050 . 1 . . . . . 183 ALA N . 51990 1 544 . 1 . 1 184 184 LEU H H 1 8.125 0.005 . 1 . . . . . 184 LEU HN . 51990 1 545 . 1 . 1 184 184 LEU C C 13 174.755 0.050 . 1 . . . . . 184 LEU C . 51990 1 546 . 1 . 1 184 184 LEU CA C 13 51.220 0.050 . 1 . . . . . 184 LEU CA . 51990 1 547 . 1 . 1 184 184 LEU CB C 13 43.112 0.050 . 1 . . . . . 184 LEU CB . 51990 1 548 . 1 . 1 184 184 LEU N N 15 122.469 0.050 . 1 . . . . . 184 LEU N . 51990 1 549 . 1 . 1 185 185 PRO C C 13 176.581 0.050 . 1 . . . . . 185 PRO C . 51990 1 550 . 1 . 1 185 185 PRO CA C 13 61.051 0.050 . 1 . . . . . 185 PRO CA . 51990 1 551 . 1 . 1 185 185 PRO CB C 13 31.490 0.050 . 1 . . . . . 185 PRO CB . 51990 1 552 . 1 . 1 186 186 ILE H H 1 8.353 0.005 . 1 . . . . . 186 ILE HN . 51990 1 553 . 1 . 1 186 186 ILE C C 13 178.690 0.050 . 1 . . . . . 186 ILE C . 51990 1 554 . 1 . 1 186 186 ILE CA C 13 61.258 0.050 . 1 . . . . . 186 ILE CA . 51990 1 555 . 1 . 1 186 186 ILE CB C 13 38.123 0.050 . 1 . . . . . 186 ILE CB . 51990 1 556 . 1 . 1 186 186 ILE N N 15 119.144 0.050 . 1 . . . . . 186 ILE N . 51990 1 557 . 1 . 1 187 187 GLY H H 1 8.852 0.005 . 1 . . . . . 187 GLY HN . 51990 1 558 . 1 . 1 187 187 GLY C C 13 171.153 0.050 . 1 . . . . . 187 GLY C . 51990 1 559 . 1 . 1 187 187 GLY CA C 13 44.843 0.050 . 1 . . . . . 187 GLY CA . 51990 1 560 . 1 . 1 187 187 GLY N N 15 115.187 0.050 . 1 . . . . . 187 GLY N . 51990 1 561 . 1 . 1 188 188 VAL H H 1 7.543 0.005 . 1 . . . . . 188 VAL HN . 51990 1 562 . 1 . 1 188 188 VAL C C 13 174.094 0.050 . 1 . . . . . 188 VAL C . 51990 1 563 . 1 . 1 188 188 VAL CA C 13 57.240 0.050 . 1 . . . . . 188 VAL CA . 51990 1 564 . 1 . 1 188 188 VAL CB C 13 31.945 0.050 . 1 . . . . . 188 VAL CB . 51990 1 565 . 1 . 1 188 188 VAL N N 15 117.758 0.050 . 1 . . . . . 188 VAL N . 51990 1 566 . 1 . 1 189 189 GLY H H 1 8.275 0.005 . 1 . . . . . 189 GLY HN . 51990 1 567 . 1 . 1 189 189 GLY C C 13 171.393 0.050 . 1 . . . . . 189 GLY C . 51990 1 568 . 1 . 1 189 189 GLY CA C 13 44.154 0.050 . 1 . . . . . 189 GLY CA . 51990 1 569 . 1 . 1 189 189 GLY N N 15 113.493 0.050 . 1 . . . . . 189 GLY N . 51990 1 570 . 1 . 1 190 190 ARG H H 1 8.455 0.005 . 1 . . . . . 190 ARG HN . 51990 1 571 . 1 . 1 190 190 ARG C C 13 175.492 0.050 . 1 . . . . . 190 ARG C . 51990 1 572 . 1 . 1 190 190 ARG CA C 13 52.629 0.050 . 1 . . . . . 190 ARG CA . 51990 1 573 . 1 . 1 190 190 ARG CB C 13 29.875 0.050 . 1 . . . . . 190 ARG CB . 51990 1 574 . 1 . 1 190 190 ARG N N 15 121.057 0.050 . 1 . . . . . 190 ARG N . 51990 1 575 . 1 . 1 191 191 PRO C C 13 178.327 0.050 . 1 . . . . . 191 PRO C . 51990 1 576 . 1 . 1 191 191 PRO CA C 13 64.075 0.050 . 1 . . . . . 191 PRO CA . 51990 1 577 . 1 . 1 191 191 PRO CB C 13 30.754 0.050 . 1 . . . . . 191 PRO CB . 51990 1 578 . 1 . 1 192 192 GLU H H 1 9.364 0.005 . 1 . . . . . 192 GLU HN . 51990 1 579 . 1 . 1 192 192 GLU C C 13 176.801 0.050 . 1 . . . . . 192 GLU C . 51990 1 580 . 1 . 1 192 192 GLU CB C 13 27.935 0.050 . 1 . . . . . 192 GLU CB . 51990 1 581 . 1 . 1 192 192 GLU N N 15 118.803 0.050 . 1 . . . . . 192 GLU N . 51990 1 582 . 1 . 1 193 193 ASP H H 1 7.181 0.005 . 1 . . . . . 193 ASP HN . 51990 1 583 . 1 . 1 193 193 ASP N N 15 115.523 0.050 . 1 . . . . . 193 ASP N . 51990 1 584 . 1 . 1 194 194 LEU H H 1 7.608 0.005 . 1 . . . . . 194 LEU HN . 51990 1 585 . 1 . 1 194 194 LEU C C 13 176.778 0.050 . 1 . . . . . 194 LEU C . 51990 1 586 . 1 . 1 194 194 LEU CA C 13 55.316 0.050 . 1 . . . . . 194 LEU CA . 51990 1 587 . 1 . 1 194 194 LEU CB C 13 42.626 0.050 . 1 . . . . . 194 LEU CB . 51990 1 588 . 1 . 1 194 194 LEU N N 15 117.521 0.050 . 1 . . . . . 194 LEU N . 51990 1 589 . 1 . 1 195 195 GLY H H 1 8.090 0.005 . 1 . . . . . 195 GLY HN . 51990 1 590 . 1 . 1 195 195 GLY C C 13 173.191 0.050 . 1 . . . . . 195 GLY C . 51990 1 591 . 1 . 1 195 195 GLY CA C 13 43.858 0.050 . 1 . . . . . 195 GLY CA . 51990 1 592 . 1 . 1 195 195 GLY N N 15 107.835 0.050 . 1 . . . . . 195 GLY N . 51990 1 593 . 1 . 1 196 196 ASP H H 1 8.032 0.005 . 1 . . . . . 196 ASP HN . 51990 1 594 . 1 . 1 196 196 ASP C C 13 176.696 0.050 . 1 . . . . . 196 ASP C . 51990 1 595 . 1 . 1 196 196 ASP CA C 13 53.733 0.050 . 1 . . . . . 196 ASP CA . 51990 1 596 . 1 . 1 196 196 ASP CB C 13 41.080 0.050 . 1 . . . . . 196 ASP CB . 51990 1 597 . 1 . 1 196 196 ASP N N 15 117.567 0.050 . 1 . . . . . 196 ASP N . 51990 1 598 . 1 . 1 197 197 ASP H H 1 8.726 0.005 . 1 . . . . . 197 ASP HN . 51990 1 599 . 1 . 1 197 197 ASP C C 13 175.233 0.050 . 1 . . . . . 197 ASP C . 51990 1 600 . 1 . 1 197 197 ASP CA C 13 53.610 0.050 . 1 . . . . . 197 ASP CA . 51990 1 601 . 1 . 1 197 197 ASP CB C 13 39.565 0.050 . 1 . . . . . 197 ASP CB . 51990 1 602 . 1 . 1 197 197 ASP N N 15 117.624 0.050 . 1 . . . . . 197 ASP N . 51990 1 603 . 1 . 1 198 198 ILE H H 1 6.882 0.005 . 1 . . . . . 198 ILE HN . 51990 1 604 . 1 . 1 198 198 ILE CB C 13 39.790 0.050 . 1 . . . . . 198 ILE CB . 51990 1 605 . 1 . 1 198 198 ILE N N 15 115.464 0.050 . 1 . . . . . 198 ILE N . 51990 1 606 . 1 . 1 199 199 VAL H H 1 9.075 0.005 . 1 . . . . . 199 VAL HN . 51990 1 607 . 1 . 1 199 199 VAL N N 15 126.010 0.050 . 1 . . . . . 199 VAL N . 51990 1 608 . 1 . 1 200 200 ILE H H 1 7.994 0.005 . 1 . . . . . 200 ILE HN . 51990 1 609 . 1 . 1 200 200 ILE C C 13 176.317 0.050 . 1 . . . . . 200 ILE C . 51990 1 610 . 1 . 1 200 200 ILE CB C 13 40.857 0.050 . 1 . . . . . 200 ILE CB . 51990 1 611 . 1 . 1 200 200 ILE N N 15 126.193 0.050 . 1 . . . . . 200 ILE N . 51990 1 612 . 1 . 1 201 201 VAL H H 1 8.706 0.005 . 1 . . . . . 201 VAL HN . 51990 1 613 . 1 . 1 201 201 VAL C C 13 174.375 0.050 . 1 . . . . . 201 VAL C . 51990 1 614 . 1 . 1 201 201 VAL CA C 13 56.197 0.050 . 1 . . . . . 201 VAL CA . 51990 1 615 . 1 . 1 201 201 VAL CB C 13 31.440 0.050 . 1 . . . . . 201 VAL CB . 51990 1 616 . 1 . 1 201 201 VAL N N 15 120.201 0.050 . 1 . . . . . 201 VAL N . 51990 1 617 . 1 . 1 203 203 ASP H H 1 6.843 0.005 . 1 . . . . . 203 ASP HN . 51990 1 618 . 1 . 1 203 203 ASP C C 13 175.647 0.050 . 1 . . . . . 203 ASP C . 51990 1 619 . 1 . 1 203 203 ASP CA C 13 53.004 0.050 . 1 . . . . . 203 ASP CA . 51990 1 620 . 1 . 1 203 203 ASP CB C 13 41.392 0.050 . 1 . . . . . 203 ASP CB . 51990 1 621 . 1 . 1 203 203 ASP N N 15 110.109 0.050 . 1 . . . . . 203 ASP N . 51990 1 622 . 1 . 1 204 204 THR H H 1 8.222 0.005 . 1 . . . . . 204 THR HN . 51990 1 623 . 1 . 1 204 204 THR C C 13 176.504 0.050 . 1 . . . . . 204 THR C . 51990 1 624 . 1 . 1 204 204 THR CA C 13 65.100 0.050 . 1 . . . . . 204 THR CA . 51990 1 625 . 1 . 1 204 204 THR CB C 13 68.972 0.050 . 1 . . . . . 204 THR CB . 51990 1 626 . 1 . 1 204 204 THR N N 15 108.713 0.050 . 1 . . . . . 204 THR N . 51990 1 627 . 1 . 1 205 205 SER H H 1 8.909 0.005 . 1 . . . . . 205 SER HN . 51990 1 628 . 1 . 1 205 205 SER N N 15 119.431 0.050 . 1 . . . . . 205 SER N . 51990 1 629 . 1 . 1 206 206 HIS H H 1 7.163 0.005 . 1 . . . . . 206 HIS HN . 51990 1 630 . 1 . 1 206 206 HIS N N 15 118.350 0.050 . 1 . . . . . 206 HIS N . 51990 1 631 . 1 . 1 207 207 TYR H H 1 7.832 0.005 . 1 . . . . . 207 TYR HN . 51990 1 632 . 1 . 1 207 207 TYR N N 15 119.745 0.050 . 1 . . . . . 207 TYR N . 51990 1 633 . 1 . 1 208 208 THR H H 1 7.408 0.005 . 1 . . . . . 208 THR HN . 51990 1 634 . 1 . 1 208 208 THR N N 15 114.640 0.050 . 1 . . . . . 208 THR N . 51990 1 635 . 1 . 1 209 209 LEU H H 1 9.525 0.005 . 1 . . . . . 209 LEU HN . 51990 1 636 . 1 . 1 209 209 LEU N N 15 125.064 0.050 . 1 . . . . . 209 LEU N . 51990 1 637 . 1 . 1 210 210 GLU H H 1 8.594 0.005 . 1 . . . . . 210 GLU HN . 51990 1 638 . 1 . 1 210 210 GLU N N 15 116.568 0.050 . 1 . . . . . 210 GLU N . 51990 1 639 . 1 . 1 211 211 PHE H H 1 8.161 0.005 . 1 . . . . . 211 PHE HN . 51990 1 640 . 1 . 1 211 211 PHE N N 15 122.248 0.050 . 1 . . . . . 211 PHE N . 51990 1 641 . 1 . 1 212 212 LEU H H 1 8.400 0.005 . 1 . . . . . 212 LEU HN . 51990 1 642 . 1 . 1 212 212 LEU N N 15 119.473 0.050 . 1 . . . . . 212 LEU N . 51990 1 643 . 1 . 1 213 213 LYS H H 1 8.375 0.005 . 1 . . . . . 213 LYS HN . 51990 1 644 . 1 . 1 213 213 LYS N N 15 116.058 0.050 . 1 . . . . . 213 LYS N . 51990 1 645 . 1 . 1 214 214 GLU H H 1 7.818 0.005 . 1 . . . . . 214 GLU HN . 51990 1 646 . 1 . 1 214 214 GLU N N 15 120.381 0.050 . 1 . . . . . 214 GLU N . 51990 1 647 . 1 . 1 215 215 VAL H H 1 8.269 0.005 . 1 . . . . . 215 VAL HN . 51990 1 648 . 1 . 1 215 215 VAL N N 15 120.079 0.050 . 1 . . . . . 215 VAL N . 51990 1 649 . 1 . 1 216 216 TRP H H 1 8.461 0.005 . 1 . . . . . 216 TRP HN . 51990 1 650 . 1 . 1 216 216 TRP N N 15 120.736 0.050 . 1 . . . . . 216 TRP N . 51990 1 651 . 1 . 1 217 217 LEU H H 1 8.209 0.005 . 1 . . . . . 217 LEU HN . 51990 1 652 . 1 . 1 217 217 LEU N N 15 117.022 0.050 . 1 . . . . . 217 LEU N . 51990 1 653 . 1 . 1 218 218 GLN H H 1 7.841 0.005 . 1 . . . . . 218 GLN HN . 51990 1 654 . 1 . 1 218 218 GLN N N 15 118.033 0.050 . 1 . . . . . 218 GLN N . 51990 1 655 . 1 . 1 219 219 LYS H H 1 7.564 0.005 . 1 . . . . . 219 LYS HN . 51990 1 656 . 1 . 1 219 219 LYS N N 15 117.820 0.050 . 1 . . . . . 219 LYS N . 51990 1 657 . 1 . 1 220 220 GLN H H 1 7.657 0.005 . 1 . . . . . 220 GLN HN . 51990 1 658 . 1 . 1 220 220 GLN N N 15 119.981 0.050 . 1 . . . . . 220 GLN N . 51990 1 659 . 1 . 1 221 221 LYS H H 1 7.576 0.005 . 1 . . . . . 221 LYS HN . 51990 1 660 . 1 . 1 221 221 LYS N N 15 127.623 0.050 . 1 . . . . . 221 LYS N . 51990 1 stop_ save_