data_53387 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53387 _Entry.Title ; Assignment of 1H, 15N and 13C resonances of the carbohydrate recognition domain of human galectin-3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-13 _Entry.Accession_date 2025-10-13 _Entry.Last_release_date 2025-10-31 _Entry.Original_release_date 2025-10-31 _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 Nina Habanova . . . . 53387 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53387 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 407 53387 '15N chemical shifts' 120 53387 '1H chemical shifts' 173 53387 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 . . 2026-08-03 . original BMRB . 53387 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53387 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42503661 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Axial Symmetry Directs Ligand Orientation in Galectin-3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _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 . _Citation.Page_last . _Citation.Year 2026 _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 Nina Habanova N. . . . 53387 1 2 Jakub Zyka J. . . . 53387 1 3 Vit Prouza V. . . . 53387 1 4 Jaroslav Kozak J. . . . 53387 1 5 Martin Zavrel M. . . . 53387 1 6 Milan Kozisek M. . . . 53387 1 7 Pavel Srb P. . . . 53387 1 8 Jan Choutka J. . . . 53387 1 9 Kamil Parkan K. . . . 53387 1 10 Radek Pohl R. . . . 53387 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53387 _Assembly.ID 1 _Assembly.Name 'Gal-3 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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 . _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 'Gal-3 monomer' 1 $entity_1 . . yes native no no . . . 53387 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53387 _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 ; MPLIVPYNLPLPGGVVPRML ITILGTVKPNANRIALDFQR GNDVAFHFNPRFNENNRRVI VCNTKLDNNWGREERQSVFP FESGKPFKIQVLVEPDHFKV AVNDAHLLQYNHRVKKLNEI SKLGISGDIDLTSASYTMI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 139 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 112 MET . 53387 1 2 113 PRO . 53387 1 3 114 LEU . 53387 1 4 115 ILE . 53387 1 5 116 VAL . 53387 1 6 117 PRO . 53387 1 7 118 TYR . 53387 1 8 119 ASN . 53387 1 9 120 LEU . 53387 1 10 121 PRO . 53387 1 11 122 LEU . 53387 1 12 123 PRO . 53387 1 13 124 GLY . 53387 1 14 125 GLY . 53387 1 15 126 VAL . 53387 1 16 127 VAL . 53387 1 17 128 PRO . 53387 1 18 129 ARG . 53387 1 19 130 MET . 53387 1 20 131 LEU . 53387 1 21 132 ILE . 53387 1 22 133 THR . 53387 1 23 134 ILE . 53387 1 24 135 LEU . 53387 1 25 136 GLY . 53387 1 26 137 THR . 53387 1 27 138 VAL . 53387 1 28 139 LYS . 53387 1 29 140 PRO . 53387 1 30 141 ASN . 53387 1 31 142 ALA . 53387 1 32 143 ASN . 53387 1 33 144 ARG . 53387 1 34 145 ILE . 53387 1 35 146 ALA . 53387 1 36 147 LEU . 53387 1 37 148 ASP . 53387 1 38 149 PHE . 53387 1 39 150 GLN . 53387 1 40 151 ARG . 53387 1 41 152 GLY . 53387 1 42 153 ASN . 53387 1 43 154 ASP . 53387 1 44 155 VAL . 53387 1 45 156 ALA . 53387 1 46 157 PHE . 53387 1 47 158 HIS . 53387 1 48 159 PHE . 53387 1 49 160 ASN . 53387 1 50 161 PRO . 53387 1 51 162 ARG . 53387 1 52 163 PHE . 53387 1 53 164 ASN . 53387 1 54 165 GLU . 53387 1 55 166 ASN . 53387 1 56 167 ASN . 53387 1 57 168 ARG . 53387 1 58 169 ARG . 53387 1 59 170 VAL . 53387 1 60 171 ILE . 53387 1 61 172 VAL . 53387 1 62 173 CYS . 53387 1 63 174 ASN . 53387 1 64 175 THR . 53387 1 65 176 LYS . 53387 1 66 177 LEU . 53387 1 67 178 ASP . 53387 1 68 179 ASN . 53387 1 69 180 ASN . 53387 1 70 181 TRP . 53387 1 71 182 GLY . 53387 1 72 183 ARG . 53387 1 73 184 GLU . 53387 1 74 185 GLU . 53387 1 75 186 ARG . 53387 1 76 187 GLN . 53387 1 77 188 SER . 53387 1 78 189 VAL . 53387 1 79 190 PHE . 53387 1 80 191 PRO . 53387 1 81 192 PHE . 53387 1 82 193 GLU . 53387 1 83 194 SER . 53387 1 84 195 GLY . 53387 1 85 196 LYS . 53387 1 86 197 PRO . 53387 1 87 198 PHE . 53387 1 88 199 LYS . 53387 1 89 200 ILE . 53387 1 90 201 GLN . 53387 1 91 202 VAL . 53387 1 92 203 LEU . 53387 1 93 204 VAL . 53387 1 94 205 GLU . 53387 1 95 206 PRO . 53387 1 96 207 ASP . 53387 1 97 208 HIS . 53387 1 98 209 PHE . 53387 1 99 210 LYS . 53387 1 100 211 VAL . 53387 1 101 212 ALA . 53387 1 102 213 VAL . 53387 1 103 214 ASN . 53387 1 104 215 ASP . 53387 1 105 216 ALA . 53387 1 106 217 HIS . 53387 1 107 218 LEU . 53387 1 108 219 LEU . 53387 1 109 220 GLN . 53387 1 110 221 TYR . 53387 1 111 222 ASN . 53387 1 112 223 HIS . 53387 1 113 224 ARG . 53387 1 114 225 VAL . 53387 1 115 226 LYS . 53387 1 116 227 LYS . 53387 1 117 228 LEU . 53387 1 118 229 ASN . 53387 1 119 230 GLU . 53387 1 120 231 ILE . 53387 1 121 232 SER . 53387 1 122 233 LYS . 53387 1 123 234 LEU . 53387 1 124 235 GLY . 53387 1 125 236 ILE . 53387 1 126 237 SER . 53387 1 127 238 GLY . 53387 1 128 239 ASP . 53387 1 129 240 ILE . 53387 1 130 241 ASP . 53387 1 131 242 LEU . 53387 1 132 243 THR . 53387 1 133 244 SER . 53387 1 134 245 ALA . 53387 1 135 246 SER . 53387 1 136 247 TYR . 53387 1 137 248 THR . 53387 1 138 249 MET . 53387 1 139 250 ILE . 53387 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 53387 1 . PRO 2 2 53387 1 . LEU 3 3 53387 1 . ILE 4 4 53387 1 . VAL 5 5 53387 1 . PRO 6 6 53387 1 . TYR 7 7 53387 1 . ASN 8 8 53387 1 . LEU 9 9 53387 1 . PRO 10 10 53387 1 . LEU 11 11 53387 1 . PRO 12 12 53387 1 . GLY 13 13 53387 1 . GLY 14 14 53387 1 . VAL 15 15 53387 1 . VAL 16 16 53387 1 . PRO 17 17 53387 1 . ARG 18 18 53387 1 . MET 19 19 53387 1 . LEU 20 20 53387 1 . ILE 21 21 53387 1 . THR 22 22 53387 1 . ILE 23 23 53387 1 . LEU 24 24 53387 1 . GLY 25 25 53387 1 . THR 26 26 53387 1 . VAL 27 27 53387 1 . LYS 28 28 53387 1 . PRO 29 29 53387 1 . ASN 30 30 53387 1 . ALA 31 31 53387 1 . ASN 32 32 53387 1 . ARG 33 33 53387 1 . ILE 34 34 53387 1 . ALA 35 35 53387 1 . LEU 36 36 53387 1 . ASP 37 37 53387 1 . PHE 38 38 53387 1 . GLN 39 39 53387 1 . ARG 40 40 53387 1 . GLY 41 41 53387 1 . ASN 42 42 53387 1 . ASP 43 43 53387 1 . VAL 44 44 53387 1 . ALA 45 45 53387 1 . PHE 46 46 53387 1 . HIS 47 47 53387 1 . PHE 48 48 53387 1 . ASN 49 49 53387 1 . PRO 50 50 53387 1 . ARG 51 51 53387 1 . PHE 52 52 53387 1 . ASN 53 53 53387 1 . GLU 54 54 53387 1 . ASN 55 55 53387 1 . ASN 56 56 53387 1 . ARG 57 57 53387 1 . ARG 58 58 53387 1 . VAL 59 59 53387 1 . ILE 60 60 53387 1 . VAL 61 61 53387 1 . CYS 62 62 53387 1 . ASN 63 63 53387 1 . THR 64 64 53387 1 . LYS 65 65 53387 1 . LEU 66 66 53387 1 . ASP 67 67 53387 1 . ASN 68 68 53387 1 . ASN 69 69 53387 1 . TRP 70 70 53387 1 . GLY 71 71 53387 1 . ARG 72 72 53387 1 . GLU 73 73 53387 1 . GLU 74 74 53387 1 . ARG 75 75 53387 1 . GLN 76 76 53387 1 . SER 77 77 53387 1 . VAL 78 78 53387 1 . PHE 79 79 53387 1 . PRO 80 80 53387 1 . PHE 81 81 53387 1 . GLU 82 82 53387 1 . SER 83 83 53387 1 . GLY 84 84 53387 1 . LYS 85 85 53387 1 . PRO 86 86 53387 1 . PHE 87 87 53387 1 . LYS 88 88 53387 1 . ILE 89 89 53387 1 . GLN 90 90 53387 1 . VAL 91 91 53387 1 . LEU 92 92 53387 1 . VAL 93 93 53387 1 . GLU 94 94 53387 1 . PRO 95 95 53387 1 . ASP 96 96 53387 1 . HIS 97 97 53387 1 . PHE 98 98 53387 1 . LYS 99 99 53387 1 . VAL 100 100 53387 1 . ALA 101 101 53387 1 . VAL 102 102 53387 1 . ASN 103 103 53387 1 . ASP 104 104 53387 1 . ALA 105 105 53387 1 . HIS 106 106 53387 1 . LEU 107 107 53387 1 . LEU 108 108 53387 1 . GLN 109 109 53387 1 . TYR 110 110 53387 1 . ASN 111 111 53387 1 . HIS 112 112 53387 1 . ARG 113 113 53387 1 . VAL 114 114 53387 1 . LYS 115 115 53387 1 . LYS 116 116 53387 1 . LEU 117 117 53387 1 . ASN 118 118 53387 1 . GLU 119 119 53387 1 . ILE 120 120 53387 1 . SER 121 121 53387 1 . LYS 122 122 53387 1 . LEU 123 123 53387 1 . GLY 124 124 53387 1 . ILE 125 125 53387 1 . SER 126 126 53387 1 . GLY 127 127 53387 1 . ASP 128 128 53387 1 . ILE 129 129 53387 1 . ASP 130 130 53387 1 . LEU 131 131 53387 1 . THR 132 132 53387 1 . SER 133 133 53387 1 . ALA 134 134 53387 1 . SER 135 135 53387 1 . TYR 136 136 53387 1 . THR 137 137 53387 1 . MET 138 138 53387 1 . ILE 139 139 53387 1 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 53387 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53387 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 53387 _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 . . . plasmid . . pET-22b(+) . . . 53387 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53387 _Sample.ID 1 _Sample.Name sample1 _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 'Gal-3 monomer' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 620 . . uM . . . . 53387 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 53387 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 53387 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample condition 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 53387 1 pressure 1 . atm 53387 1 temperature 298 . K 53387 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53387 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53387 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53387 _Software.ID 2 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53387 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 53387 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name NMR850 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 53387 _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' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53387 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53387 1 3 '3D CBCACONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53387 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53387 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53387 1 6 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53387 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 53387 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CSref1 _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 external indirect . . . . . . 53387 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 53387 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 53387 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 53387 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CSlist1 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D CBCACONH' . . . 53387 1 4 '3D HNCACB' . . . 53387 1 5 '3D HNCO' . . . 53387 1 6 '3D HN(CA)CO' . . . 53387 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 1 $software_1 . . 53387 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 LEU C C 13 175.968 0.003 . . . . . . . 114 LEU C . 53387 1 2 . 1 . 1 4 4 ILE H H 1 8.348 0.001 . . . . . . . 115 ILE H . 53387 1 3 . 1 . 1 4 4 ILE C C 13 174.386 0.005 . . . . . . . 115 ILE C . 53387 1 4 . 1 . 1 4 4 ILE CA C 13 61.335 0.003 . . . . . . . 115 ILE CA . 53387 1 5 . 1 . 1 4 4 ILE CB C 13 38.648 0.002 . . . . . . . 115 ILE CB . 53387 1 6 . 1 . 1 4 4 ILE N N 15 123.346 0.007 . . . . . . . 115 ILE N . 53387 1 7 . 1 . 1 5 5 VAL H H 1 7.912 0.001 . . . . . . . 116 VAL H . 53387 1 8 . 1 . 1 5 5 VAL CA C 13 58.892 0.000 . . . . . . . 116 VAL CA . 53387 1 9 . 1 . 1 5 5 VAL CB C 13 34.405 0.000 . . . . . . . 116 VAL CB . 53387 1 10 . 1 . 1 5 5 VAL N N 15 121.753 0.007 . . . . . . . 116 VAL N . 53387 1 11 . 1 . 1 6 6 PRO C C 13 174.553 0.001 . . . . . . . 117 PRO C . 53387 1 12 . 1 . 1 6 6 PRO CA C 13 63.119 0.026 . . . . . . . 117 PRO CA . 53387 1 13 . 1 . 1 6 6 PRO CB C 13 34.648 0.019 . . . . . . . 117 PRO CB . 53387 1 14 . 1 . 1 7 7 TYR H H 1 9.235 0.001 . . . . . . . 118 TYR H . 53387 1 15 . 1 . 1 7 7 TYR C C 13 173.820 0.002 . . . . . . . 118 TYR C . 53387 1 16 . 1 . 1 7 7 TYR CA C 13 57.422 0.008 . . . . . . . 118 TYR CA . 53387 1 17 . 1 . 1 7 7 TYR CB C 13 42.932 0.012 . . . . . . . 118 TYR CB . 53387 1 18 . 1 . 1 7 7 TYR N N 15 125.992 0.006 . . . . . . . 118 TYR N . 53387 1 19 . 1 . 1 8 8 ASN H H 1 7.858 0.001 . . . . . . . 119 ASN H . 53387 1 20 . 1 . 1 8 8 ASN C C 13 180.795 0.004 . . . . . . . 119 ASN C . 53387 1 21 . 1 . 1 8 8 ASN CA C 13 51.977 0.022 . . . . . . . 119 ASN CA . 53387 1 22 . 1 . 1 8 8 ASN CB C 13 41.203 0.020 . . . . . . . 119 ASN CB . 53387 1 23 . 1 . 1 8 8 ASN N N 15 126.361 0.010 . . . . . . . 119 ASN N . 53387 1 24 . 1 . 1 9 9 LEU H H 1 9.394 0.000 . . . . . . . 120 LEU H . 53387 1 25 . 1 . 1 9 9 LEU C C 13 173.490 0.000 . . . . . . . 120 LEU C . 53387 1 26 . 1 . 1 9 9 LEU CA C 13 50.974 0.000 . . . . . . . 120 LEU CA . 53387 1 27 . 1 . 1 9 9 LEU CB C 13 44.589 0.000 . . . . . . . 120 LEU CB . 53387 1 28 . 1 . 1 9 9 LEU N N 15 128.219 0.002 . . . . . . . 120 LEU N . 53387 1 29 . 1 . 1 10 10 PRO C C 13 175.917 0.003 . . . . . . . 121 PRO C . 53387 1 30 . 1 . 1 10 10 PRO CA C 13 63.127 0.000 . . . . . . . 121 PRO CA . 53387 1 31 . 1 . 1 10 10 PRO CB C 13 32.763 0.000 . . . . . . . 121 PRO CB . 53387 1 32 . 1 . 1 11 11 LEU H H 1 7.845 0.000 . . . . . . . 122 LEU H . 53387 1 33 . 1 . 1 11 11 LEU C C 13 173.968 0.000 . . . . . . . 122 LEU C . 53387 1 34 . 1 . 1 11 11 LEU CA C 13 51.083 0.000 . . . . . . . 122 LEU CA . 53387 1 35 . 1 . 1 11 11 LEU CB C 13 40.934 0.000 . . . . . . . 122 LEU CB . 53387 1 36 . 1 . 1 11 11 LEU N N 15 122.428 0.009 . . . . . . . 122 LEU N . 53387 1 37 . 1 . 1 12 12 PRO C C 13 178.706 0.007 . . . . . . . 123 PRO C . 53387 1 38 . 1 . 1 12 12 PRO CA C 13 64.564 0.051 . . . . . . . 123 PRO CA . 53387 1 39 . 1 . 1 12 12 PRO CB C 13 31.521 0.017 . . . . . . . 123 PRO CB . 53387 1 40 . 1 . 1 13 13 GLY H H 1 8.877 0.002 . . . . . . . 124 GLY H . 53387 1 41 . 1 . 1 13 13 GLY HA2 H 1 3.980 0.000 . . . . . . . 124 GLY HA2 . 53387 1 42 . 1 . 1 13 13 GLY HA3 H 1 3.922 0.000 . . . . . . . 124 GLY HA3 . 53387 1 43 . 1 . 1 13 13 GLY C C 13 174.364 0.012 . . . . . . . 124 GLY C . 53387 1 44 . 1 . 1 13 13 GLY CA C 13 45.055 0.022 . . . . . . . 124 GLY CA . 53387 1 45 . 1 . 1 13 13 GLY N N 15 113.040 0.014 . . . . . . . 124 GLY N . 53387 1 46 . 1 . 1 14 14 GLY H H 1 8.286 0.001 . . . . . . . 125 GLY H . 53387 1 47 . 1 . 1 14 14 GLY C C 13 173.424 0.002 . . . . . . . 125 GLY C . 53387 1 48 . 1 . 1 14 14 GLY CA C 13 44.015 0.037 . . . . . . . 125 GLY CA . 53387 1 49 . 1 . 1 14 14 GLY N N 15 108.989 0.018 . . . . . . . 125 GLY N . 53387 1 50 . 1 . 1 15 15 VAL H H 1 7.176 0.001 . . . . . . . 126 VAL H . 53387 1 51 . 1 . 1 15 15 VAL C C 13 174.175 0.007 . . . . . . . 126 VAL C . 53387 1 52 . 1 . 1 15 15 VAL CA C 13 61.343 0.019 . . . . . . . 126 VAL CA . 53387 1 53 . 1 . 1 15 15 VAL CB C 13 32.406 0.015 . . . . . . . 126 VAL CB . 53387 1 54 . 1 . 1 15 15 VAL N N 15 113.721 0.006 . . . . . . . 126 VAL N . 53387 1 55 . 1 . 1 16 16 VAL H H 1 6.531 0.001 . . . . . . . 127 VAL H . 53387 1 56 . 1 . 1 16 16 VAL C C 13 172.254 0.000 . . . . . . . 127 VAL C . 53387 1 57 . 1 . 1 16 16 VAL CA C 13 57.139 0.000 . . . . . . . 127 VAL CA . 53387 1 58 . 1 . 1 16 16 VAL CB C 13 35.378 0.000 . . . . . . . 127 VAL CB . 53387 1 59 . 1 . 1 16 16 VAL N N 15 116.976 0.005 . . . . . . . 127 VAL N . 53387 1 60 . 1 . 1 17 17 PRO C C 13 175.846 0.003 . . . . . . . 128 PRO C . 53387 1 61 . 1 . 1 17 17 PRO CA C 13 63.528 0.053 . . . . . . . 128 PRO CA . 53387 1 62 . 1 . 1 17 17 PRO CB C 13 31.605 0.007 . . . . . . . 128 PRO CB . 53387 1 63 . 1 . 1 18 18 ARG H H 1 8.755 0.001 . . . . . . . 129 ARG H . 53387 1 64 . 1 . 1 18 18 ARG C C 13 174.029 0.042 . . . . . . . 129 ARG C . 53387 1 65 . 1 . 1 18 18 ARG CA C 13 59.642 0.062 . . . . . . . 129 ARG CA . 53387 1 66 . 1 . 1 18 18 ARG CB C 13 26.925 0.033 . . . . . . . 129 ARG CB . 53387 1 67 . 1 . 1 18 18 ARG N N 15 112.673 0.005 . . . . . . . 129 ARG N . 53387 1 68 . 1 . 1 19 19 MET H H 1 7.904 0.002 . . . . . . . 130 MET H . 53387 1 69 . 1 . 1 19 19 MET C C 13 173.757 0.004 . . . . . . . 130 MET C . 53387 1 70 . 1 . 1 19 19 MET CA C 13 56.953 0.040 . . . . . . . 130 MET CA . 53387 1 71 . 1 . 1 19 19 MET CB C 13 36.399 0.032 . . . . . . . 130 MET CB . 53387 1 72 . 1 . 1 19 19 MET N N 15 119.182 0.054 . . . . . . . 130 MET N . 53387 1 73 . 1 . 1 20 20 LEU H H 1 9.212 0.000 . . . . . . . 131 LEU H . 53387 1 74 . 1 . 1 20 20 LEU C C 13 176.908 0.001 . . . . . . . 131 LEU C . 53387 1 75 . 1 . 1 20 20 LEU CA C 13 53.470 0.011 . . . . . . . 131 LEU CA . 53387 1 76 . 1 . 1 20 20 LEU CB C 13 45.469 0.008 . . . . . . . 131 LEU CB . 53387 1 77 . 1 . 1 20 20 LEU N N 15 128.591 0.006 . . . . . . . 131 LEU N . 53387 1 78 . 1 . 1 21 21 ILE H H 1 9.930 0.001 . . . . . . . 132 ILE H . 53387 1 79 . 1 . 1 21 21 ILE C C 13 175.382 0.019 . . . . . . . 132 ILE C . 53387 1 80 . 1 . 1 21 21 ILE CA C 13 61.089 0.220 . . . . . . . 132 ILE CA . 53387 1 81 . 1 . 1 21 21 ILE CB C 13 40.961 0.043 . . . . . . . 132 ILE CB . 53387 1 82 . 1 . 1 21 21 ILE N N 15 132.399 0.009 . . . . . . . 132 ILE N . 53387 1 83 . 1 . 1 22 22 THR H H 1 9.142 0.001 . . . . . . . 133 THR H . 53387 1 84 . 1 . 1 22 22 THR C C 13 174.097 0.008 . . . . . . . 133 THR C . 53387 1 85 . 1 . 1 22 22 THR CA C 13 63.046 0.038 . . . . . . . 133 THR CA . 53387 1 86 . 1 . 1 22 22 THR CB C 13 70.208 0.017 . . . . . . . 133 THR CB . 53387 1 87 . 1 . 1 22 22 THR N N 15 123.702 0.031 . . . . . . . 133 THR N . 53387 1 88 . 1 . 1 23 23 ILE H H 1 9.680 0.001 . . . . . . . 134 ILE H . 53387 1 89 . 1 . 1 23 23 ILE C C 13 173.709 0.004 . . . . . . . 134 ILE C . 53387 1 90 . 1 . 1 23 23 ILE CA C 13 59.973 0.014 . . . . . . . 134 ILE CA . 53387 1 91 . 1 . 1 23 23 ILE CB C 13 41.237 0.042 . . . . . . . 134 ILE CB . 53387 1 92 . 1 . 1 23 23 ILE N N 15 130.169 0.007 . . . . . . . 134 ILE N . 53387 1 93 . 1 . 1 24 24 LEU H H 1 8.818 0.001 . . . . . . . 135 LEU H . 53387 1 94 . 1 . 1 24 24 LEU C C 13 176.082 0.006 . . . . . . . 135 LEU C . 53387 1 95 . 1 . 1 24 24 LEU CA C 13 53.275 0.030 . . . . . . . 135 LEU CA . 53387 1 96 . 1 . 1 24 24 LEU CB C 13 44.662 0.006 . . . . . . . 135 LEU CB . 53387 1 97 . 1 . 1 24 24 LEU N N 15 127.053 0.011 . . . . . . . 135 LEU N . 53387 1 98 . 1 . 1 25 25 GLY H H 1 6.995 0.001 . . . . . . . 136 GLY H . 53387 1 99 . 1 . 1 25 25 GLY C C 13 180.024 0.002 . . . . . . . 136 GLY C . 53387 1 100 . 1 . 1 25 25 GLY CA C 13 46.314 0.015 . . . . . . . 136 GLY CA . 53387 1 101 . 1 . 1 25 25 GLY N N 15 108.544 0.034 . . . . . . . 136 GLY N . 53387 1 102 . 1 . 1 26 26 THR H H 1 8.943 0.001 . . . . . . . 137 THR H . 53387 1 103 . 1 . 1 26 26 THR C C 13 173.997 0.007 . . . . . . . 137 THR C . 53387 1 104 . 1 . 1 26 26 THR CA C 13 61.753 0.039 . . . . . . . 137 THR CA . 53387 1 105 . 1 . 1 26 26 THR CB C 13 71.699 0.018 . . . . . . . 137 THR CB . 53387 1 106 . 1 . 1 26 26 THR N N 15 115.864 0.006 . . . . . . . 137 THR N . 53387 1 107 . 1 . 1 27 27 VAL H H 1 8.418 0.001 . . . . . . . 138 VAL H . 53387 1 108 . 1 . 1 27 27 VAL C C 13 176.663 0.006 . . . . . . . 138 VAL C . 53387 1 109 . 1 . 1 27 27 VAL CA C 13 63.989 0.015 . . . . . . . 138 VAL CA . 53387 1 110 . 1 . 1 27 27 VAL CB C 13 31.749 0.029 . . . . . . . 138 VAL CB . 53387 1 111 . 1 . 1 27 27 VAL N N 15 128.182 0.008 . . . . . . . 138 VAL N . 53387 1 112 . 1 . 1 28 28 LYS H H 1 8.312 0.001 . . . . . . . 139 LYS H . 53387 1 113 . 1 . 1 28 28 LYS C C 13 174.874 0.000 . . . . . . . 139 LYS C . 53387 1 114 . 1 . 1 28 28 LYS CA C 13 56.462 0.000 . . . . . . . 139 LYS CA . 53387 1 115 . 1 . 1 28 28 LYS N N 15 128.857 0.003 . . . . . . . 139 LYS N . 53387 1 116 . 1 . 1 29 29 PRO C C 13 176.753 0.011 . . . . . . . 140 PRO C . 53387 1 117 . 1 . 1 29 29 PRO CA C 13 63.657 0.031 . . . . . . . 140 PRO CA . 53387 1 118 . 1 . 1 29 29 PRO CB C 13 31.737 0.006 . . . . . . . 140 PRO CB . 53387 1 119 . 1 . 1 30 30 ASN H H 1 8.479 0.002 . . . . . . . 141 ASN H . 53387 1 120 . 1 . 1 30 30 ASN C C 13 174.238 0.009 . . . . . . . 141 ASN C . 53387 1 121 . 1 . 1 30 30 ASN CA C 13 53.145 0.024 . . . . . . . 141 ASN CA . 53387 1 122 . 1 . 1 30 30 ASN CB C 13 37.221 0.019 . . . . . . . 141 ASN CB . 53387 1 123 . 1 . 1 30 30 ASN N N 15 115.927 0.005 . . . . . . . 141 ASN N . 53387 1 124 . 1 . 1 31 31 ALA H H 1 6.915 0.001 . . . . . . . 142 ALA H . 53387 1 125 . 1 . 1 31 31 ALA C C 13 175.702 0.002 . . . . . . . 142 ALA C . 53387 1 126 . 1 . 1 31 31 ALA CA C 13 53.376 0.017 . . . . . . . 142 ALA CA . 53387 1 127 . 1 . 1 31 31 ALA CB C 13 20.163 0.004 . . . . . . . 142 ALA CB . 53387 1 128 . 1 . 1 31 31 ALA N N 15 119.579 0.006 . . . . . . . 142 ALA N . 53387 1 129 . 1 . 1 32 32 ASN H H 1 9.602 0.001 . . . . . . . 143 ASN H . 53387 1 130 . 1 . 1 32 32 ASN C C 13 176.648 0.007 . . . . . . . 143 ASN C . 53387 1 131 . 1 . 1 32 32 ASN CA C 13 55.251 0.088 . . . . . . . 143 ASN CA . 53387 1 132 . 1 . 1 32 32 ASN CB C 13 42.045 0.021 . . . . . . . 143 ASN CB . 53387 1 133 . 1 . 1 32 32 ASN N N 15 116.566 0.006 . . . . . . . 143 ASN N . 53387 1 134 . 1 . 1 33 33 ARG H H 1 8.577 0.002 . . . . . . . 144 ARG H . 53387 1 135 . 1 . 1 33 33 ARG HA H 1 5.512 0.004 . . . . . . . 144 ARG HA . 53387 1 136 . 1 . 1 33 33 ARG HB2 H 1 1.573 0.011 . . . . . . . 144 ARG HB2 . 53387 1 137 . 1 . 1 33 33 ARG HB3 H 1 1.974 0.009 . . . . . . . 144 ARG HB3 . 53387 1 138 . 1 . 1 33 33 ARG HG2 H 1 1.279 0.002 . . . . . . . 144 ARG HG2 . 53387 1 139 . 1 . 1 33 33 ARG C C 13 173.081 0.005 . . . . . . . 144 ARG C . 53387 1 140 . 1 . 1 33 33 ARG CA C 13 55.345 0.029 . . . . . . . 144 ARG CA . 53387 1 141 . 1 . 1 33 33 ARG CB C 13 33.921 0.011 . . . . . . . 144 ARG CB . 53387 1 142 . 1 . 1 33 33 ARG CG C 13 25.695 0.044 . . . . . . . 144 ARG CG . 53387 1 143 . 1 . 1 33 33 ARG CD C 13 43.535 0.000 . . . . . . . 144 ARG CD . 53387 1 144 . 1 . 1 33 33 ARG N N 15 117.729 0.007 . . . . . . . 144 ARG N . 53387 1 145 . 1 . 1 34 34 ILE H H 1 8.180 0.002 . . . . . . . 145 ILE H . 53387 1 146 . 1 . 1 34 34 ILE C C 13 173.016 0.008 . . . . . . . 145 ILE C . 53387 1 147 . 1 . 1 34 34 ILE CA C 13 60.916 0.036 . . . . . . . 145 ILE CA . 53387 1 148 . 1 . 1 34 34 ILE CB C 13 42.744 0.060 . . . . . . . 145 ILE CB . 53387 1 149 . 1 . 1 34 34 ILE N N 15 119.862 0.032 . . . . . . . 145 ILE N . 53387 1 150 . 1 . 1 35 35 ALA H H 1 8.722 0.001 . . . . . . . 146 ALA H . 53387 1 151 . 1 . 1 35 35 ALA HA H 1 5.203 0.000 . . . . . . . 146 ALA HA . 53387 1 152 . 1 . 1 35 35 ALA HB1 H 1 1.132 0.000 . . . . . . . 146 ALA MB . 53387 1 153 . 1 . 1 35 35 ALA HB2 H 1 1.132 0.000 . . . . . . . 146 ALA MB . 53387 1 154 . 1 . 1 35 35 ALA HB3 H 1 1.132 0.000 . . . . . . . 146 ALA MB . 53387 1 155 . 1 . 1 35 35 ALA C C 13 174.941 0.004 . . . . . . . 146 ALA C . 53387 1 156 . 1 . 1 35 35 ALA CA C 13 52.526 0.020 . . . . . . . 146 ALA CA . 53387 1 157 . 1 . 1 35 35 ALA CB C 13 21.489 0.006 . . . . . . . 146 ALA CB . 53387 1 158 . 1 . 1 35 35 ALA N N 15 127.082 0.013 . . . . . . . 146 ALA N . 53387 1 159 . 1 . 1 36 36 LEU H H 1 8.534 0.002 . . . . . . . 147 LEU H . 53387 1 160 . 1 . 1 36 36 LEU C C 13 174.683 0.002 . . . . . . . 147 LEU C . 53387 1 161 . 1 . 1 36 36 LEU CA C 13 53.600 0.042 . . . . . . . 147 LEU CA . 53387 1 162 . 1 . 1 36 36 LEU CB C 13 43.916 0.019 . . . . . . . 147 LEU CB . 53387 1 163 . 1 . 1 36 36 LEU N N 15 121.891 0.020 . . . . . . . 147 LEU N . 53387 1 164 . 1 . 1 37 37 ASP H H 1 9.079 0.001 . . . . . . . 148 ASP H . 53387 1 165 . 1 . 1 37 37 ASP C C 13 175.449 0.009 . . . . . . . 148 ASP C . 53387 1 166 . 1 . 1 37 37 ASP CA C 13 53.720 0.027 . . . . . . . 148 ASP CA . 53387 1 167 . 1 . 1 37 37 ASP CB C 13 44.343 0.096 . . . . . . . 148 ASP CB . 53387 1 168 . 1 . 1 37 37 ASP N N 15 121.020 0.010 . . . . . . . 148 ASP N . 53387 1 169 . 1 . 1 38 38 PHE H H 1 9.356 0.001 . . . . . . . 149 PHE H . 53387 1 170 . 1 . 1 38 38 PHE C C 13 175.631 0.006 . . . . . . . 149 PHE C . 53387 1 171 . 1 . 1 38 38 PHE CA C 13 58.684 0.017 . . . . . . . 149 PHE CA . 53387 1 172 . 1 . 1 38 38 PHE CB C 13 38.387 0.018 . . . . . . . 149 PHE CB . 53387 1 173 . 1 . 1 38 38 PHE N N 15 125.527 0.013 . . . . . . . 149 PHE N . 53387 1 174 . 1 . 1 39 39 GLN H H 1 9.153 0.000 . . . . . . . 150 GLN H . 53387 1 175 . 1 . 1 39 39 GLN C C 13 173.434 0.002 . . . . . . . 150 GLN C . 53387 1 176 . 1 . 1 39 39 GLN CA C 13 57.134 0.035 . . . . . . . 150 GLN CA . 53387 1 177 . 1 . 1 39 39 GLN CB C 13 31.613 0.022 . . . . . . . 150 GLN CB . 53387 1 178 . 1 . 1 39 39 GLN N N 15 127.341 0.009 . . . . . . . 150 GLN N . 53387 1 179 . 1 . 1 40 40 ARG H H 1 8.177 0.001 . . . . . . . 151 ARG H . 53387 1 180 . 1 . 1 40 40 ARG C C 13 175.455 0.000 . . . . . . . 151 ARG C . 53387 1 181 . 1 . 1 40 40 ARG CA C 13 54.401 0.000 . . . . . . . 151 ARG CA . 53387 1 182 . 1 . 1 40 40 ARG N N 15 125.544 0.006 . . . . . . . 151 ARG N . 53387 1 183 . 1 . 1 42 42 ASN C C 13 175.529 0.008 . . . . . . . 153 ASN C . 53387 1 184 . 1 . 1 42 42 ASN CA C 13 53.837 0.000 . . . . . . . 153 ASN CA . 53387 1 185 . 1 . 1 42 42 ASN CB C 13 39.073 0.026 . . . . . . . 153 ASN CB . 53387 1 186 . 1 . 1 43 43 ASP H H 1 8.490 0.001 . . . . . . . 154 ASP H . 53387 1 187 . 1 . 1 43 43 ASP C C 13 176.473 0.009 . . . . . . . 154 ASP C . 53387 1 188 . 1 . 1 43 43 ASP CA C 13 53.939 0.019 . . . . . . . 154 ASP CA . 53387 1 189 . 1 . 1 43 43 ASP CB C 13 42.326 0.013 . . . . . . . 154 ASP CB . 53387 1 190 . 1 . 1 43 43 ASP N N 15 120.005 0.004 . . . . . . . 154 ASP N . 53387 1 191 . 1 . 1 44 44 VAL H H 1 9.241 0.001 . . . . . . . 155 VAL H . 53387 1 192 . 1 . 1 44 44 VAL C C 13 176.157 0.001 . . . . . . . 155 VAL C . 53387 1 193 . 1 . 1 44 44 VAL CA C 13 61.824 0.035 . . . . . . . 155 VAL CA . 53387 1 194 . 1 . 1 44 44 VAL CB C 13 32.621 0.023 . . . . . . . 155 VAL CB . 53387 1 195 . 1 . 1 44 44 VAL N N 15 121.294 0.008 . . . . . . . 155 VAL N . 53387 1 196 . 1 . 1 45 45 ALA H H 1 8.906 0.000 . . . . . . . 156 ALA H . 53387 1 197 . 1 . 1 45 45 ALA C C 13 179.151 0.003 . . . . . . . 156 ALA C . 53387 1 198 . 1 . 1 45 45 ALA CA C 13 55.368 0.024 . . . . . . . 156 ALA CA . 53387 1 199 . 1 . 1 45 45 ALA CB C 13 19.558 0.021 . . . . . . . 156 ALA CB . 53387 1 200 . 1 . 1 45 45 ALA N N 15 127.849 0.007 . . . . . . . 156 ALA N . 53387 1 201 . 1 . 1 46 46 PHE H H 1 7.656 0.001 . . . . . . . 157 PHE H . 53387 1 202 . 1 . 1 46 46 PHE C C 13 179.161 0.004 . . . . . . . 157 PHE C . 53387 1 203 . 1 . 1 46 46 PHE CA C 13 56.190 0.012 . . . . . . . 157 PHE CA . 53387 1 204 . 1 . 1 46 46 PHE CB C 13 40.371 0.017 . . . . . . . 157 PHE CB . 53387 1 205 . 1 . 1 46 46 PHE N N 15 118.605 0.010 . . . . . . . 157 PHE N . 53387 1 206 . 1 . 1 47 47 HIS H H 1 9.416 0.002 . . . . . . . 158 HIS H . 53387 1 207 . 1 . 1 47 47 HIS HA H 1 5.484 0.000 . . . . . . . 158 HIS HA . 53387 1 208 . 1 . 1 47 47 HIS HB2 H 1 3.072 0.000 . . . . . . . 158 HIS HB2 . 53387 1 209 . 1 . 1 47 47 HIS HB3 H 1 3.279 0.000 . . . . . . . 158 HIS HB3 . 53387 1 210 . 1 . 1 47 47 HIS C C 13 180.396 0.003 . . . . . . . 158 HIS C . 53387 1 211 . 1 . 1 47 47 HIS CA C 13 54.125 0.023 . . . . . . . 158 HIS CA . 53387 1 212 . 1 . 1 47 47 HIS CB C 13 31.576 0.010 . . . . . . . 158 HIS CB . 53387 1 213 . 1 . 1 47 47 HIS N N 15 133.587 0.006 . . . . . . . 158 HIS N . 53387 1 214 . 1 . 1 48 48 PHE H H 1 8.455 0.003 . . . . . . . 159 PHE H . 53387 1 215 . 1 . 1 48 48 PHE C C 13 173.732 0.004 . . . . . . . 159 PHE C . 53387 1 216 . 1 . 1 48 48 PHE CA C 13 55.901 0.014 . . . . . . . 159 PHE CA . 53387 1 217 . 1 . 1 48 48 PHE CB C 13 40.659 0.004 . . . . . . . 159 PHE CB . 53387 1 218 . 1 . 1 48 48 PHE N N 15 126.960 0.020 . . . . . . . 159 PHE N . 53387 1 219 . 1 . 1 49 49 ASN H H 1 8.369 0.001 . . . . . . . 160 ASN H . 53387 1 220 . 1 . 1 49 49 ASN C C 13 180.733 0.000 . . . . . . . 160 ASN C . 53387 1 221 . 1 . 1 49 49 ASN CA C 13 50.199 0.000 . . . . . . . 160 ASN CA . 53387 1 222 . 1 . 1 49 49 ASN CB C 13 41.743 0.000 . . . . . . . 160 ASN CB . 53387 1 223 . 1 . 1 49 49 ASN N N 15 123.359 0.015 . . . . . . . 160 ASN N . 53387 1 224 . 1 . 1 50 50 PRO HA H 1 4.281 0.000 . . . . . . . 161 PRO HA . 53387 1 225 . 1 . 1 50 50 PRO HB2 H 1 1.230 0.000 . . . . . . . 161 PRO HB2 . 53387 1 226 . 1 . 1 50 50 PRO HB3 H 1 1.391 0.000 . . . . . . . 161 PRO HB3 . 53387 1 227 . 1 . 1 50 50 PRO C C 13 173.592 0.007 . . . . . . . 161 PRO C . 53387 1 228 . 1 . 1 50 50 PRO CA C 13 63.911 0.019 . . . . . . . 161 PRO CA . 53387 1 229 . 1 . 1 50 50 PRO CB C 13 31.228 0.105 . . . . . . . 161 PRO CB . 53387 1 230 . 1 . 1 51 51 ARG H H 1 9.329 0.003 . . . . . . . 162 ARG H . 53387 1 231 . 1 . 1 51 51 ARG HA H 1 4.788 0.000 . . . . . . . 162 ARG HA . 53387 1 232 . 1 . 1 51 51 ARG HB2 H 1 1.371 0.000 . . . . . . . 162 ARG HB2 . 53387 1 233 . 1 . 1 51 51 ARG C C 13 174.327 0.008 . . . . . . . 162 ARG C . 53387 1 234 . 1 . 1 51 51 ARG CA C 13 55.955 0.012 . . . . . . . 162 ARG CA . 53387 1 235 . 1 . 1 51 51 ARG CB C 13 31.401 0.185 . . . . . . . 162 ARG CB . 53387 1 236 . 1 . 1 51 51 ARG CG C 13 26.457 0.000 . . . . . . . 162 ARG CG . 53387 1 237 . 1 . 1 51 51 ARG CD C 13 44.126 0.000 . . . . . . . 162 ARG CD . 53387 1 238 . 1 . 1 51 51 ARG N N 15 126.369 0.010 . . . . . . . 162 ARG N . 53387 1 239 . 1 . 1 52 52 PHE H H 1 8.153 0.003 . . . . . . . 163 PHE H . 53387 1 240 . 1 . 1 52 52 PHE C C 13 175.316 0.008 . . . . . . . 163 PHE C . 53387 1 241 . 1 . 1 52 52 PHE CA C 13 59.686 0.036 . . . . . . . 163 PHE CA . 53387 1 242 . 1 . 1 52 52 PHE CB C 13 39.637 0.018 . . . . . . . 163 PHE CB . 53387 1 243 . 1 . 1 52 52 PHE N N 15 118.797 0.016 . . . . . . . 163 PHE N . 53387 1 244 . 1 . 1 53 53 ASN H H 1 8.743 0.000 . . . . . . . 164 ASN H . 53387 1 245 . 1 . 1 53 53 ASN HA H 1 4.500 0.000 . . . . . . . 164 ASN HA . 53387 1 246 . 1 . 1 53 53 ASN HB2 H 1 2.649 0.000 . . . . . . . 164 ASN HB2 . 53387 1 247 . 1 . 1 53 53 ASN HB3 H 1 2.882 0.000 . . . . . . . 164 ASN HB3 . 53387 1 248 . 1 . 1 53 53 ASN C C 13 173.628 0.004 . . . . . . . 164 ASN C . 53387 1 249 . 1 . 1 53 53 ASN CA C 13 52.998 0.043 . . . . . . . 164 ASN CA . 53387 1 250 . 1 . 1 53 53 ASN CB C 13 38.306 0.020 . . . . . . . 164 ASN CB . 53387 1 251 . 1 . 1 53 53 ASN N N 15 117.763 0.005 . . . . . . . 164 ASN N . 53387 1 252 . 1 . 1 54 54 GLU H H 1 8.949 0.004 . . . . . . . 165 GLU H . 53387 1 253 . 1 . 1 54 54 GLU C C 13 175.944 0.000 . . . . . . . 165 GLU C . 53387 1 254 . 1 . 1 54 54 GLU CA C 13 55.143 0.000 . . . . . . . 165 GLU CA . 53387 1 255 . 1 . 1 54 54 GLU CB C 13 29.817 0.000 . . . . . . . 165 GLU CB . 53387 1 256 . 1 . 1 54 54 GLU N N 15 125.543 0.013 . . . . . . . 165 GLU N . 53387 1 257 . 1 . 1 55 55 ASN C C 13 174.413 0.005 . . . . . . . 166 ASN C . 53387 1 258 . 1 . 1 56 56 ASN H H 1 8.083 0.000 . . . . . . . 167 ASN H . 53387 1 259 . 1 . 1 56 56 ASN C C 13 173.966 0.031 . . . . . . . 167 ASN C . 53387 1 260 . 1 . 1 56 56 ASN CA C 13 55.011 0.013 . . . . . . . 167 ASN CA . 53387 1 261 . 1 . 1 56 56 ASN CB C 13 37.552 0.026 . . . . . . . 167 ASN CB . 53387 1 262 . 1 . 1 56 56 ASN N N 15 108.196 0.006 . . . . . . . 167 ASN N . 53387 1 263 . 1 . 1 57 57 ARG H H 1 7.426 0.000 . . . . . . . 168 ARG H . 53387 1 264 . 1 . 1 57 57 ARG HA H 1 4.563 0.012 . . . . . . . 168 ARG HA . 53387 1 265 . 1 . 1 57 57 ARG HB2 H 1 1.668 0.000 . . . . . . . 168 ARG HB2 . 53387 1 266 . 1 . 1 57 57 ARG HB3 H 1 1.742 0.000 . . . . . . . 168 ARG HB3 . 53387 1 267 . 1 . 1 57 57 ARG HG2 H 1 1.318 0.000 . . . . . . . 168 ARG HG2 . 53387 1 268 . 1 . 1 57 57 ARG HG3 H 1 1.636 0.000 . . . . . . . 168 ARG HG3 . 53387 1 269 . 1 . 1 57 57 ARG C C 13 176.457 0.000 . . . . . . . 168 ARG C . 53387 1 270 . 1 . 1 57 57 ARG CA C 13 54.415 0.053 . . . . . . . 168 ARG CA . 53387 1 271 . 1 . 1 57 57 ARG CB C 13 33.087 0.014 . . . . . . . 168 ARG CB . 53387 1 272 . 1 . 1 57 57 ARG CG C 13 27.968 0.086 . . . . . . . 168 ARG CG . 53387 1 273 . 1 . 1 57 57 ARG CD C 13 43.370 0.000 . . . . . . . 168 ARG CD . 53387 1 274 . 1 . 1 57 57 ARG N N 15 117.484 0.012 . . . . . . . 168 ARG N . 53387 1 275 . 1 . 1 58 58 ARG H H 1 7.903 0.003 . . . . . . . 169 ARG H . 53387 1 276 . 1 . 1 58 58 ARG HA H 1 4.480 0.000 . . . . . . . 169 ARG HA . 53387 1 277 . 1 . 1 58 58 ARG C C 13 176.036 0.002 . . . . . . . 169 ARG C . 53387 1 278 . 1 . 1 58 58 ARG CA C 13 57.141 0.000 . . . . . . . 169 ARG CA . 53387 1 279 . 1 . 1 58 58 ARG CB C 13 28.485 0.022 . . . . . . . 169 ARG CB . 53387 1 280 . 1 . 1 58 58 ARG CG C 13 26.403 0.000 . . . . . . . 169 ARG CG . 53387 1 281 . 1 . 1 58 58 ARG N N 15 119.170 0.117 . . . . . . . 169 ARG N . 53387 1 282 . 1 . 1 59 59 VAL H H 1 8.604 0.003 . . . . . . . 170 VAL H . 53387 1 283 . 1 . 1 59 59 VAL HA H 1 4.619 0.000 . . . . . . . 170 VAL HA . 53387 1 284 . 1 . 1 59 59 VAL HB H 1 1.944 0.000 . . . . . . . 170 VAL HB . 53387 1 285 . 1 . 1 59 59 VAL C C 13 180.935 0.004 . . . . . . . 170 VAL C . 53387 1 286 . 1 . 1 59 59 VAL CA C 13 60.411 0.029 . . . . . . . 170 VAL CA . 53387 1 287 . 1 . 1 59 59 VAL CB C 13 35.722 0.036 . . . . . . . 170 VAL CB . 53387 1 288 . 1 . 1 59 59 VAL CG1 C 13 19.318 0.000 . . . . . . . 170 VAL CG1 . 53387 1 289 . 1 . 1 59 59 VAL CG2 C 13 21.162 0.000 . . . . . . . 170 VAL CG2 . 53387 1 290 . 1 . 1 59 59 VAL N N 15 121.849 0.016 . . . . . . . 170 VAL N . 53387 1 291 . 1 . 1 60 60 ILE H H 1 8.774 0.002 . . . . . . . 171 ILE H . 53387 1 292 . 1 . 1 60 60 ILE HA H 1 4.242 0.000 . . . . . . . 171 ILE HA . 53387 1 293 . 1 . 1 60 60 ILE HB H 1 1.822 0.000 . . . . . . . 171 ILE HB . 53387 1 294 . 1 . 1 60 60 ILE C C 13 174.327 0.004 . . . . . . . 171 ILE C . 53387 1 295 . 1 . 1 60 60 ILE CA C 13 60.571 0.035 . . . . . . . 171 ILE CA . 53387 1 296 . 1 . 1 60 60 ILE CB C 13 38.842 0.032 . . . . . . . 171 ILE CB . 53387 1 297 . 1 . 1 60 60 ILE CG1 C 13 28.179 0.000 . . . . . . . 171 ILE CG1 . 53387 1 298 . 1 . 1 60 60 ILE CG2 C 13 17.701 0.000 . . . . . . . 171 ILE CG2 . 53387 1 299 . 1 . 1 60 60 ILE CD1 C 13 15.088 0.000 . . . . . . . 171 ILE CD1 . 53387 1 300 . 1 . 1 60 60 ILE N N 15 124.723 0.009 . . . . . . . 171 ILE N . 53387 1 301 . 1 . 1 61 61 VAL H H 1 7.388 0.002 . . . . . . . 172 VAL H . 53387 1 302 . 1 . 1 61 61 VAL C C 13 174.576 0.007 . . . . . . . 172 VAL C . 53387 1 303 . 1 . 1 61 61 VAL CA C 13 62.171 0.042 . . . . . . . 172 VAL CA . 53387 1 304 . 1 . 1 61 61 VAL CB C 13 33.889 0.024 . . . . . . . 172 VAL CB . 53387 1 305 . 1 . 1 61 61 VAL N N 15 128.189 0.025 . . . . . . . 172 VAL N . 53387 1 306 . 1 . 1 62 62 CYS H H 1 8.807 0.001 . . . . . . . 173 CYS H . 53387 1 307 . 1 . 1 62 62 CYS C C 13 174.214 0.012 . . . . . . . 173 CYS C . 53387 1 308 . 1 . 1 62 62 CYS CA C 13 55.819 0.000 . . . . . . . 173 CYS CA . 53387 1 309 . 1 . 1 62 62 CYS CB C 13 32.3 0.000 . . . . . . . 173 CYS CB . 53387 1 310 . 1 . 1 62 62 CYS N N 15 123.677 0.010 . . . . . . . 173 CYS N . 53387 1 311 . 1 . 1 63 63 ASN H H 1 8.993 0.001 . . . . . . . 174 ASN H . 53387 1 312 . 1 . 1 63 63 ASN HA H 1 5.579 0.000 . . . . . . . 174 ASN HA . 53387 1 313 . 1 . 1 63 63 ASN HB2 H 1 2.922 0.000 . . . . . . . 174 ASN HB2 . 53387 1 314 . 1 . 1 63 63 ASN HB3 H 1 2.991 0.000 . . . . . . . 174 ASN HB3 . 53387 1 315 . 1 . 1 63 63 ASN C C 13 173.927 0.002 . . . . . . . 174 ASN C . 53387 1 316 . 1 . 1 63 63 ASN CA C 13 52.442 0.010 . . . . . . . 174 ASN CA . 53387 1 317 . 1 . 1 63 63 ASN CB C 13 42.629 0.015 . . . . . . . 174 ASN CB . 53387 1 318 . 1 . 1 63 63 ASN N N 15 119.413 0.010 . . . . . . . 174 ASN N . 53387 1 319 . 1 . 1 64 64 THR H H 1 10.060 0.004 . . . . . . . 175 THR H . 53387 1 320 . 1 . 1 64 64 THR C C 13 180.620 0.005 . . . . . . . 175 THR C . 53387 1 321 . 1 . 1 64 64 THR CA C 13 62.482 0.031 . . . . . . . 175 THR CA . 53387 1 322 . 1 . 1 64 64 THR CB C 13 75.553 0.018 . . . . . . . 175 THR CB . 53387 1 323 . 1 . 1 64 64 THR N N 15 118.437 0.030 . . . . . . . 175 THR N . 53387 1 324 . 1 . 1 65 65 LYS H H 1 9.101 0.001 . . . . . . . 176 LYS H . 53387 1 325 . 1 . 1 65 65 LYS C C 13 173.847 0.002 . . . . . . . 176 LYS C . 53387 1 326 . 1 . 1 65 65 LYS CA C 13 54.630 0.029 . . . . . . . 176 LYS CA . 53387 1 327 . 1 . 1 65 65 LYS CB C 13 33.360 0.012 . . . . . . . 176 LYS CB . 53387 1 328 . 1 . 1 65 65 LYS N N 15 130.495 0.006 . . . . . . . 176 LYS N . 53387 1 329 . 1 . 1 66 66 LEU H H 1 7.945 0.001 . . . . . . . 177 LEU H . 53387 1 330 . 1 . 1 66 66 LEU C C 13 177.162 0.005 . . . . . . . 177 LEU C . 53387 1 331 . 1 . 1 66 66 LEU CA C 13 52.894 0.021 . . . . . . . 177 LEU CA . 53387 1 332 . 1 . 1 66 66 LEU CB C 13 44.647 0.008 . . . . . . . 177 LEU CB . 53387 1 333 . 1 . 1 66 66 LEU N N 15 126.319 0.006 . . . . . . . 177 LEU N . 53387 1 334 . 1 . 1 67 67 ASP H H 1 9.020 0.001 . . . . . . . 178 ASP H . 53387 1 335 . 1 . 1 67 67 ASP C C 13 175.156 0.003 . . . . . . . 178 ASP C . 53387 1 336 . 1 . 1 67 67 ASP CA C 13 55.692 0.038 . . . . . . . 178 ASP CA . 53387 1 337 . 1 . 1 67 67 ASP CB C 13 39.321 0.018 . . . . . . . 178 ASP CB . 53387 1 338 . 1 . 1 67 67 ASP N N 15 126.198 0.008 . . . . . . . 178 ASP N . 53387 1 339 . 1 . 1 68 68 ASN H H 1 9.194 0.001 . . . . . . . 179 ASN H . 53387 1 340 . 1 . 1 68 68 ASN C C 13 173.659 0.005 . . . . . . . 179 ASN C . 53387 1 341 . 1 . 1 68 68 ASN CA C 13 54.721 0.023 . . . . . . . 179 ASN CA . 53387 1 342 . 1 . 1 68 68 ASN CB C 13 38.437 0.002 . . . . . . . 179 ASN CB . 53387 1 343 . 1 . 1 68 68 ASN N N 15 108.590 0.010 . . . . . . . 179 ASN N . 53387 1 344 . 1 . 1 69 69 ASN H H 1 7.811 0.001 . . . . . . . 180 ASN H . 53387 1 345 . 1 . 1 69 69 ASN C C 13 174.668 0.003 . . . . . . . 180 ASN C . 53387 1 346 . 1 . 1 69 69 ASN CA C 13 52.252 0.020 . . . . . . . 180 ASN CA . 53387 1 347 . 1 . 1 69 69 ASN CB C 13 41.346 0.021 . . . . . . . 180 ASN CB . 53387 1 348 . 1 . 1 69 69 ASN N N 15 117.803 0.005 . . . . . . . 180 ASN N . 53387 1 349 . 1 . 1 70 70 TRP H H 1 8.962 0.001 . . . . . . . 181 TRP H . 53387 1 350 . 1 . 1 70 70 TRP HA H 1 4.843 0.000 . . . . . . . 181 TRP HA . 53387 1 351 . 1 . 1 70 70 TRP HB2 H 1 3.127 0.000 . . . . . . . 181 TRP HB2 . 53387 1 352 . 1 . 1 70 70 TRP HB3 H 1 3.389 0.000 . . . . . . . 181 TRP HB3 . 53387 1 353 . 1 . 1 70 70 TRP C C 13 177.477 0.006 . . . . . . . 181 TRP C . 53387 1 354 . 1 . 1 70 70 TRP CA C 13 57.837 0.035 . . . . . . . 181 TRP CA . 53387 1 355 . 1 . 1 70 70 TRP CB C 13 30.206 0.018 . . . . . . . 181 TRP CB . 53387 1 356 . 1 . 1 70 70 TRP N N 15 127.000 0.012 . . . . . . . 181 TRP N . 53387 1 357 . 1 . 1 71 71 GLY H H 1 8.262 0.003 . . . . . . . 182 GLY H . 53387 1 358 . 1 . 1 71 71 GLY HA2 H 1 3.919 0.000 . . . . . . . 182 GLY HA2 . 53387 1 359 . 1 . 1 71 71 GLY HA3 H 1 4.594 0.000 . . . . . . . 182 GLY HA3 . 53387 1 360 . 1 . 1 71 71 GLY C C 13 174.338 0.010 . . . . . . . 182 GLY C . 53387 1 361 . 1 . 1 71 71 GLY CA C 13 44.687 0.004 . . . . . . . 182 GLY CA . 53387 1 362 . 1 . 1 71 71 GLY N N 15 110.612 0.024 . . . . . . . 182 GLY N . 53387 1 363 . 1 . 1 72 72 ARG H H 1 8.680 0.002 . . . . . . . 183 ARG H . 53387 1 364 . 1 . 1 72 72 ARG HA H 1 4.418 0.006 . . . . . . . 183 ARG HA . 53387 1 365 . 1 . 1 72 72 ARG HB2 H 1 1.885 0.004 . . . . . . . 183 ARG QB . 53387 1 366 . 1 . 1 72 72 ARG HB3 H 1 1.885 0.004 . . . . . . . 183 ARG QB . 53387 1 367 . 1 . 1 72 72 ARG HG2 H 1 1.676 0.000 . . . . . . . 183 ARG HG2 . 53387 1 368 . 1 . 1 72 72 ARG HG3 H 1 1.760 0.000 . . . . . . . 183 ARG HG3 . 53387 1 369 . 1 . 1 72 72 ARG C C 13 176.069 0.003 . . . . . . . 183 ARG C . 53387 1 370 . 1 . 1 72 72 ARG CA C 13 56.328 0.016 . . . . . . . 183 ARG CA . 53387 1 371 . 1 . 1 72 72 ARG CB C 13 30.469 0.016 . . . . . . . 183 ARG CB . 53387 1 372 . 1 . 1 72 72 ARG CG C 13 27.057 0.015 . . . . . . . 183 ARG CG . 53387 1 373 . 1 . 1 72 72 ARG CD C 13 43.527 0.000 . . . . . . . 183 ARG CD . 53387 1 374 . 1 . 1 72 72 ARG N N 15 124.457 0.026 . . . . . . . 183 ARG N . 53387 1 375 . 1 . 1 73 73 GLU H H 1 8.854 0.001 . . . . . . . 184 GLU H . 53387 1 376 . 1 . 1 73 73 GLU HA H 1 4.419 0.000 . . . . . . . 184 GLU HA . 53387 1 377 . 1 . 1 73 73 GLU C C 13 177.261 0.004 . . . . . . . 184 GLU C . 53387 1 378 . 1 . 1 73 73 GLU CA C 13 57.425 0.022 . . . . . . . 184 GLU CA . 53387 1 379 . 1 . 1 73 73 GLU CB C 13 30.824 0.142 . . . . . . . 184 GLU CB . 53387 1 380 . 1 . 1 73 73 GLU CG C 13 37.262 0.000 . . . . . . . 184 GLU CG . 53387 1 381 . 1 . 1 73 73 GLU N N 15 125.754 0.035 . . . . . . . 184 GLU N . 53387 1 382 . 1 . 1 74 74 GLU H H 1 9.199 0.003 . . . . . . . 185 GLU H . 53387 1 383 . 1 . 1 74 74 GLU C C 13 176.339 0.010 . . . . . . . 185 GLU C . 53387 1 384 . 1 . 1 74 74 GLU CA C 13 55.775 0.142 . . . . . . . 185 GLU CA . 53387 1 385 . 1 . 1 74 74 GLU CB C 13 30.652 0.013 . . . . . . . 185 GLU CB . 53387 1 386 . 1 . 1 74 74 GLU N N 15 122.629 0.017 . . . . . . . 185 GLU N . 53387 1 387 . 1 . 1 75 75 ARG H H 1 8.956 0.005 . . . . . . . 186 ARG H . 53387 1 388 . 1 . 1 75 75 ARG HA H 1 5.453 0.004 . . . . . . . 186 ARG HA . 53387 1 389 . 1 . 1 75 75 ARG HB2 H 1 1.651 0.003 . . . . . . . 186 ARG HB2 . 53387 1 390 . 1 . 1 75 75 ARG HB3 H 1 1.709 0.000 . . . . . . . 186 ARG HB3 . 53387 1 391 . 1 . 1 75 75 ARG HD2 H 1 3.095 0.000 . . . . . . . 186 ARG HD2 . 53387 1 392 . 1 . 1 75 75 ARG HD3 H 1 3.224 0.000 . . . . . . . 186 ARG HD3 . 53387 1 393 . 1 . 1 75 75 ARG C C 13 175.483 0.007 . . . . . . . 186 ARG C . 53387 1 394 . 1 . 1 75 75 ARG CA C 13 54.877 0.768 . . . . . . . 186 ARG CA . 53387 1 395 . 1 . 1 75 75 ARG CB C 13 33.606 0.020 . . . . . . . 186 ARG CB . 53387 1 396 . 1 . 1 75 75 ARG CG C 13 30.701 0.000 . . . . . . . 186 ARG CG . 53387 1 397 . 1 . 1 75 75 ARG CD C 13 43.132 0.029 . . . . . . . 186 ARG CD . 53387 1 398 . 1 . 1 75 75 ARG N N 15 124.647 0.014 . . . . . . . 186 ARG N . 53387 1 399 . 1 . 1 76 76 GLN H H 1 8.857 0.003 . . . . . . . 187 GLN H . 53387 1 400 . 1 . 1 76 76 GLN C C 13 174.819 0.000 . . . . . . . 187 GLN C . 53387 1 401 . 1 . 1 76 76 GLN CA C 13 54.173 0.000 . . . . . . . 187 GLN CA . 53387 1 402 . 1 . 1 76 76 GLN CB C 13 32.534 0.000 . . . . . . . 187 GLN CB . 53387 1 403 . 1 . 1 76 76 GLN N N 15 121.694 0.035 . . . . . . . 187 GLN N . 53387 1 404 . 1 . 1 77 77 SER C C 13 175.152 0.000 . . . . . . . 188 SER C . 53387 1 405 . 1 . 1 77 77 SER CA C 13 59.650 0.049 . . . . . . . 188 SER CA . 53387 1 406 . 1 . 1 77 77 SER CB C 13 64.065 0.014 . . . . . . . 188 SER CB . 53387 1 407 . 1 . 1 78 78 VAL H H 1 7.905 0.001 . . . . . . . 189 VAL H . 53387 1 408 . 1 . 1 78 78 VAL C C 13 174.532 0.000 . . . . . . . 189 VAL C . 53387 1 409 . 1 . 1 78 78 VAL CA C 13 64.940 0.000 . . . . . . . 189 VAL CA . 53387 1 410 . 1 . 1 78 78 VAL CB C 13 31.099 0.000 . . . . . . . 189 VAL CB . 53387 1 411 . 1 . 1 78 78 VAL N N 15 125.592 0.007 . . . . . . . 189 VAL N . 53387 1 412 . 1 . 1 80 80 PRO C C 13 175.110 0.002 . . . . . . . 191 PRO C . 53387 1 413 . 1 . 1 80 80 PRO CA C 13 62.978 0.020 . . . . . . . 191 PRO CA . 53387 1 414 . 1 . 1 80 80 PRO CB C 13 31.601 0.004 . . . . . . . 191 PRO CB . 53387 1 415 . 1 . 1 81 81 PHE H H 1 5.835 0.001 . . . . . . . 192 PHE H . 53387 1 416 . 1 . 1 81 81 PHE C C 13 173.993 0.006 . . . . . . . 192 PHE C . 53387 1 417 . 1 . 1 81 81 PHE CA C 13 57.426 0.007 . . . . . . . 192 PHE CA . 53387 1 418 . 1 . 1 81 81 PHE CB C 13 41.709 0.015 . . . . . . . 192 PHE CB . 53387 1 419 . 1 . 1 81 81 PHE N N 15 113.979 0.008 . . . . . . . 192 PHE N . 53387 1 420 . 1 . 1 82 82 GLU H H 1 9.229 0.001 . . . . . . . 193 GLU H . 53387 1 421 . 1 . 1 82 82 GLU C C 13 175.394 0.007 . . . . . . . 193 GLU C . 53387 1 422 . 1 . 1 82 82 GLU CA C 13 55.379 0.024 . . . . . . . 193 GLU CA . 53387 1 423 . 1 . 1 82 82 GLU CB C 13 33.816 0.014 . . . . . . . 193 GLU CB . 53387 1 424 . 1 . 1 82 82 GLU N N 15 120.105 0.007 . . . . . . . 193 GLU N . 53387 1 425 . 1 . 1 83 83 SER H H 1 9.104 0.001 . . . . . . . 194 SER H . 53387 1 426 . 1 . 1 83 83 SER CA C 13 60.817 0.049 . . . . . . . 194 SER CA . 53387 1 427 . 1 . 1 83 83 SER CB C 13 63.195 0.009 . . . . . . . 194 SER CB . 53387 1 428 . 1 . 1 83 83 SER N N 15 120.746 0.008 . . . . . . . 194 SER N . 53387 1 429 . 1 . 1 84 84 GLY H H 1 7.154 0.000 . . . . . . . 195 GLY H . 53387 1 430 . 1 . 1 84 84 GLY C C 13 174.113 0.005 . . . . . . . 195 GLY C . 53387 1 431 . 1 . 1 84 84 GLY CA C 13 45.699 0.013 . . . . . . . 195 GLY CA . 53387 1 432 . 1 . 1 84 84 GLY N N 15 112.655 0.004 . . . . . . . 195 GLY N . 53387 1 433 . 1 . 1 85 85 LYS H H 1 7.800 0.001 . . . . . . . 196 LYS H . 53387 1 434 . 1 . 1 85 85 LYS C C 13 175.534 0.000 . . . . . . . 196 LYS C . 53387 1 435 . 1 . 1 85 85 LYS CA C 13 53.312 0.000 . . . . . . . 196 LYS CA . 53387 1 436 . 1 . 1 85 85 LYS CB C 13 33.064 0.000 . . . . . . . 196 LYS CB . 53387 1 437 . 1 . 1 85 85 LYS N N 15 118.209 0.013 . . . . . . . 196 LYS N . 53387 1 438 . 1 . 1 86 86 PRO C C 13 175.880 0.003 . . . . . . . 197 PRO C . 53387 1 439 . 1 . 1 86 86 PRO CA C 13 62.594 0.020 . . . . . . . 197 PRO CA . 53387 1 440 . 1 . 1 86 86 PRO CB C 13 33.102 0.015 . . . . . . . 197 PRO CB . 53387 1 441 . 1 . 1 87 87 PHE H H 1 8.793 0.001 . . . . . . . 198 PHE H . 53387 1 442 . 1 . 1 87 87 PHE C C 13 172.884 0.010 . . . . . . . 198 PHE C . 53387 1 443 . 1 . 1 87 87 PHE CA C 13 56.234 0.012 . . . . . . . 198 PHE CA . 53387 1 444 . 1 . 1 87 87 PHE CB C 13 43.270 0.009 . . . . . . . 198 PHE CB . 53387 1 445 . 1 . 1 87 87 PHE N N 15 116.454 0.008 . . . . . . . 198 PHE N . 53387 1 446 . 1 . 1 88 88 LYS H H 1 8.125 0.001 . . . . . . . 199 LYS H . 53387 1 447 . 1 . 1 88 88 LYS C C 13 176.098 0.002 . . . . . . . 199 LYS C . 53387 1 448 . 1 . 1 88 88 LYS CA C 13 54.887 0.013 . . . . . . . 199 LYS CA . 53387 1 449 . 1 . 1 88 88 LYS CB C 13 36.374 0.014 . . . . . . . 199 LYS CB . 53387 1 450 . 1 . 1 88 88 LYS N N 15 121.764 0.005 . . . . . . . 199 LYS N . 53387 1 451 . 1 . 1 89 89 ILE H H 1 9.848 0.001 . . . . . . . 200 ILE H . 53387 1 452 . 1 . 1 89 89 ILE C C 13 175.019 0.009 . . . . . . . 200 ILE C . 53387 1 453 . 1 . 1 89 89 ILE CA C 13 60.610 0.030 . . . . . . . 200 ILE CA . 53387 1 454 . 1 . 1 89 89 ILE CB C 13 41.733 0.026 . . . . . . . 200 ILE CB . 53387 1 455 . 1 . 1 89 89 ILE N N 15 127.399 0.004 . . . . . . . 200 ILE N . 53387 1 456 . 1 . 1 90 90 GLN H H 1 9.338 0.001 . . . . . . . 201 GLN H . 53387 1 457 . 1 . 1 90 90 GLN C C 13 174.995 0.003 . . . . . . . 201 GLN C . 53387 1 458 . 1 . 1 90 90 GLN CA C 13 53.963 0.030 . . . . . . . 201 GLN CA . 53387 1 459 . 1 . 1 90 90 GLN CB C 13 33.160 0.015 . . . . . . . 201 GLN CB . 53387 1 460 . 1 . 1 90 90 GLN N N 15 125.267 0.008 . . . . . . . 201 GLN N . 53387 1 461 . 1 . 1 91 91 VAL H H 1 9.606 0.001 . . . . . . . 202 VAL H . 53387 1 462 . 1 . 1 91 91 VAL C C 13 173.561 0.004 . . . . . . . 202 VAL C . 53387 1 463 . 1 . 1 91 91 VAL CA C 13 60.854 0.043 . . . . . . . 202 VAL CA . 53387 1 464 . 1 . 1 91 91 VAL CB C 13 34.064 0.013 . . . . . . . 202 VAL CB . 53387 1 465 . 1 . 1 91 91 VAL N N 15 124.184 0.005 . . . . . . . 202 VAL N . 53387 1 466 . 1 . 1 92 92 LEU H H 1 9.489 0.001 . . . . . . . 203 LEU H . 53387 1 467 . 1 . 1 92 92 LEU C C 13 175.831 0.006 . . . . . . . 203 LEU C . 53387 1 468 . 1 . 1 92 92 LEU CA C 13 53.293 0.030 . . . . . . . 203 LEU CA . 53387 1 469 . 1 . 1 92 92 LEU CB C 13 44.937 0.011 . . . . . . . 203 LEU CB . 53387 1 470 . 1 . 1 92 92 LEU N N 15 130.604 0.006 . . . . . . . 203 LEU N . 53387 1 471 . 1 . 1 93 93 VAL H H 1 9.063 0.001 . . . . . . . 204 VAL H . 53387 1 472 . 1 . 1 93 93 VAL C C 13 174.811 0.004 . . . . . . . 204 VAL C . 53387 1 473 . 1 . 1 93 93 VAL CA C 13 63.452 0.048 . . . . . . . 204 VAL CA . 53387 1 474 . 1 . 1 93 93 VAL CB C 13 30.811 0.012 . . . . . . . 204 VAL CB . 53387 1 475 . 1 . 1 93 93 VAL N N 15 127.501 0.008 . . . . . . . 204 VAL N . 53387 1 476 . 1 . 1 94 94 GLU H H 1 8.380 0.001 . . . . . . . 205 GLU H . 53387 1 477 . 1 . 1 94 94 GLU C C 13 174.233 0.000 . . . . . . . 205 GLU C . 53387 1 478 . 1 . 1 94 94 GLU CA C 13 54.419 0.000 . . . . . . . 205 GLU CA . 53387 1 479 . 1 . 1 94 94 GLU CB C 13 28.737 0.000 . . . . . . . 205 GLU CB . 53387 1 480 . 1 . 1 94 94 GLU N N 15 128.346 0.010 . . . . . . . 205 GLU N . 53387 1 481 . 1 . 1 95 95 PRO C C 13 176.909 0.001 . . . . . . . 206 PRO C . 53387 1 482 . 1 . 1 95 95 PRO CA C 13 66.198 0.031 . . . . . . . 206 PRO CA . 53387 1 483 . 1 . 1 95 95 PRO CB C 13 31.718 0.023 . . . . . . . 206 PRO CB . 53387 1 484 . 1 . 1 96 96 ASP H H 1 8.032 0.001 . . . . . . . 207 ASP H . 53387 1 485 . 1 . 1 96 96 ASP C C 13 176.321 0.009 . . . . . . . 207 ASP C . 53387 1 486 . 1 . 1 96 96 ASP CA C 13 53.723 0.018 . . . . . . . 207 ASP CA . 53387 1 487 . 1 . 1 96 96 ASP CB C 13 41.916 0.020 . . . . . . . 207 ASP CB . 53387 1 488 . 1 . 1 96 96 ASP N N 15 107.115 0.006 . . . . . . . 207 ASP N . 53387 1 489 . 1 . 1 97 97 HIS H H 1 6.506 0.001 . . . . . . . 208 HIS H . 53387 1 490 . 1 . 1 97 97 HIS C C 13 173.092 0.009 . . . . . . . 208 HIS C . 53387 1 491 . 1 . 1 97 97 HIS CA C 13 54.947 0.018 . . . . . . . 208 HIS CA . 53387 1 492 . 1 . 1 97 97 HIS CB C 13 31.728 0.003 . . . . . . . 208 HIS CB . 53387 1 493 . 1 . 1 97 97 HIS N N 15 116.196 0.009 . . . . . . . 208 HIS N . 53387 1 494 . 1 . 1 98 98 PHE H H 1 8.582 0.001 . . . . . . . 209 PHE H . 53387 1 495 . 1 . 1 98 98 PHE C C 13 176.362 0.005 . . . . . . . 209 PHE C . 53387 1 496 . 1 . 1 98 98 PHE CA C 13 57.606 0.016 . . . . . . . 209 PHE CA . 53387 1 497 . 1 . 1 98 98 PHE CB C 13 41.477 0.018 . . . . . . . 209 PHE CB . 53387 1 498 . 1 . 1 98 98 PHE N N 15 114.742 0.011 . . . . . . . 209 PHE N . 53387 1 499 . 1 . 1 99 99 LYS H H 1 9.752 0.001 . . . . . . . 210 LYS H . 53387 1 500 . 1 . 1 99 99 LYS C C 13 175.450 0.000 . . . . . . . 210 LYS C . 53387 1 501 . 1 . 1 99 99 LYS CA C 13 56.566 0.032 . . . . . . . 210 LYS CA . 53387 1 502 . 1 . 1 99 99 LYS CB C 13 35.982 0.036 . . . . . . . 210 LYS CB . 53387 1 503 . 1 . 1 99 99 LYS N N 15 123.699 0.007 . . . . . . . 210 LYS N . 53387 1 504 . 1 . 1 100 100 VAL H H 1 9.145 0.001 . . . . . . . 211 VAL H . 53387 1 505 . 1 . 1 100 100 VAL C C 13 173.310 0.004 . . . . . . . 211 VAL C . 53387 1 506 . 1 . 1 100 100 VAL CA C 13 61.522 0.022 . . . . . . . 211 VAL CA . 53387 1 507 . 1 . 1 100 100 VAL CB C 13 33.923 0.027 . . . . . . . 211 VAL CB . 53387 1 508 . 1 . 1 100 100 VAL N N 15 123.608 0.009 . . . . . . . 211 VAL N . 53387 1 509 . 1 . 1 101 101 ALA H H 1 9.290 0.001 . . . . . . . 212 ALA H . 53387 1 510 . 1 . 1 101 101 ALA C C 13 177.035 0.003 . . . . . . . 212 ALA C . 53387 1 511 . 1 . 1 101 101 ALA CA C 13 50.980 0.011 . . . . . . . 212 ALA CA . 53387 1 512 . 1 . 1 101 101 ALA CB C 13 22.188 0.010 . . . . . . . 212 ALA CB . 53387 1 513 . 1 . 1 101 101 ALA N N 15 130.495 0.005 . . . . . . . 212 ALA N . 53387 1 514 . 1 . 1 102 102 VAL H H 1 8.509 0.001 . . . . . . . 213 VAL H . 53387 1 515 . 1 . 1 102 102 VAL C C 13 175.624 0.006 . . . . . . . 213 VAL C . 53387 1 516 . 1 . 1 102 102 VAL CA C 13 60.096 0.018 . . . . . . . 213 VAL CA . 53387 1 517 . 1 . 1 102 102 VAL CB C 13 33.979 0.031 . . . . . . . 213 VAL CB . 53387 1 518 . 1 . 1 102 102 VAL N N 15 121.106 0.006 . . . . . . . 213 VAL N . 53387 1 519 . 1 . 1 103 103 ASN H H 1 9.912 0.001 . . . . . . . 214 ASN H . 53387 1 520 . 1 . 1 103 103 ASN C C 13 174.190 0.008 . . . . . . . 214 ASN C . 53387 1 521 . 1 . 1 103 103 ASN CA C 13 54.634 0.044 . . . . . . . 214 ASN CA . 53387 1 522 . 1 . 1 103 103 ASN CB C 13 35.842 0.016 . . . . . . . 214 ASN CB . 53387 1 523 . 1 . 1 103 103 ASN N N 15 127.494 0.006 . . . . . . . 214 ASN N . 53387 1 524 . 1 . 1 104 104 ASP H H 1 9.006 0.001 . . . . . . . 215 ASP H . 53387 1 525 . 1 . 1 104 104 ASP C C 13 174.112 0.006 . . . . . . . 215 ASP C . 53387 1 526 . 1 . 1 104 104 ASP CA C 13 56.429 0.018 . . . . . . . 215 ASP CA . 53387 1 527 . 1 . 1 104 104 ASP CB C 13 39.109 0.016 . . . . . . . 215 ASP CB . 53387 1 528 . 1 . 1 104 104 ASP N N 15 107.873 0.012 . . . . . . . 215 ASP N . 53387 1 529 . 1 . 1 105 105 ALA H H 1 7.695 0.001 . . . . . . . 216 ALA H . 53387 1 530 . 1 . 1 105 105 ALA C C 13 176.637 0.000 . . . . . . . 216 ALA C . 53387 1 531 . 1 . 1 105 105 ALA CA C 13 50.907 0.000 . . . . . . . 216 ALA CA . 53387 1 532 . 1 . 1 105 105 ALA CB C 13 21.055 0.000 . . . . . . . 216 ALA CB . 53387 1 533 . 1 . 1 105 105 ALA N N 15 121.729 0.012 . . . . . . . 216 ALA N . 53387 1 534 . 1 . 1 106 106 HIS C C 13 174.403 0.003 . . . . . . . 217 HIS C . 53387 1 535 . 1 . 1 106 106 HIS CA C 13 59.600 0.025 . . . . . . . 217 HIS CA . 53387 1 536 . 1 . 1 106 106 HIS CB C 13 30.861 0.003 . . . . . . . 217 HIS CB . 53387 1 537 . 1 . 1 107 107 LEU H H 1 8.938 0.001 . . . . . . . 218 LEU H . 53387 1 538 . 1 . 1 107 107 LEU C C 13 174.609 0.001 . . . . . . . 218 LEU C . 53387 1 539 . 1 . 1 107 107 LEU CA C 13 55.563 0.044 . . . . . . . 218 LEU CA . 53387 1 540 . 1 . 1 107 107 LEU CB C 13 45.064 0.015 . . . . . . . 218 LEU CB . 53387 1 541 . 1 . 1 107 107 LEU N N 15 128.167 0.007 . . . . . . . 218 LEU N . 53387 1 542 . 1 . 1 108 108 LEU H H 1 7.592 0.002 . . . . . . . 219 LEU H . 53387 1 543 . 1 . 1 108 108 LEU C C 13 173.836 0.005 . . . . . . . 219 LEU C . 53387 1 544 . 1 . 1 108 108 LEU CA C 13 54.519 0.063 . . . . . . . 219 LEU CA . 53387 1 545 . 1 . 1 108 108 LEU CB C 13 43.297 0.014 . . . . . . . 219 LEU CB . 53387 1 546 . 1 . 1 108 108 LEU N N 15 110.165 0.015 . . . . . . . 219 LEU N . 53387 1 547 . 1 . 1 109 109 GLN H H 1 8.807 0.001 . . . . . . . 220 GLN H . 53387 1 548 . 1 . 1 109 109 GLN C C 13 174.177 0.007 . . . . . . . 220 GLN C . 53387 1 549 . 1 . 1 109 109 GLN CA C 13 53.828 0.031 . . . . . . . 220 GLN CA . 53387 1 550 . 1 . 1 109 109 GLN CB C 13 32.549 0.006 . . . . . . . 220 GLN CB . 53387 1 551 . 1 . 1 109 109 GLN N N 15 119.253 0.004 . . . . . . . 220 GLN N . 53387 1 552 . 1 . 1 110 110 TYR H H 1 8.976 0.001 . . . . . . . 221 TYR H . 53387 1 553 . 1 . 1 110 110 TYR C C 13 174.437 0.004 . . . . . . . 221 TYR C . 53387 1 554 . 1 . 1 110 110 TYR CA C 13 56.713 0.033 . . . . . . . 221 TYR CA . 53387 1 555 . 1 . 1 110 110 TYR CB C 13 41.958 0.016 . . . . . . . 221 TYR CB . 53387 1 556 . 1 . 1 110 110 TYR N N 15 125.751 0.017 . . . . . . . 221 TYR N . 53387 1 557 . 1 . 1 111 111 ASN H H 1 9.316 0.001 . . . . . . . 222 ASN H . 53387 1 558 . 1 . 1 111 111 ASN C C 13 175.179 0.005 . . . . . . . 222 ASN C . 53387 1 559 . 1 . 1 111 111 ASN CA C 13 53.303 0.042 . . . . . . . 222 ASN CA . 53387 1 560 . 1 . 1 111 111 ASN CB C 13 37.627 0.013 . . . . . . . 222 ASN CB . 53387 1 561 . 1 . 1 111 111 ASN N N 15 129.839 0.006 . . . . . . . 222 ASN N . 53387 1 562 . 1 . 1 112 112 HIS H H 1 7.188 0.001 . . . . . . . 223 HIS H . 53387 1 563 . 1 . 1 112 112 HIS C C 13 177.206 0.005 . . . . . . . 223 HIS C . 53387 1 564 . 1 . 1 112 112 HIS CA C 13 57.743 0.050 . . . . . . . 223 HIS CA . 53387 1 565 . 1 . 1 112 112 HIS CB C 13 31.030 0.040 . . . . . . . 223 HIS CB . 53387 1 566 . 1 . 1 112 112 HIS N N 15 117.301 0.010 . . . . . . . 223 HIS N . 53387 1 567 . 1 . 1 113 113 ARG H H 1 9.476 0.001 . . . . . . . 224 ARG H . 53387 1 568 . 1 . 1 113 113 ARG C C 13 177.502 0.009 . . . . . . . 224 ARG C . 53387 1 569 . 1 . 1 113 113 ARG CA C 13 57.601 0.021 . . . . . . . 224 ARG CA . 53387 1 570 . 1 . 1 113 113 ARG CB C 13 31.672 0.031 . . . . . . . 224 ARG CB . 53387 1 571 . 1 . 1 113 113 ARG N N 15 125.527 0.004 . . . . . . . 224 ARG N . 53387 1 572 . 1 . 1 114 114 VAL H H 1 8.409 0.001 . . . . . . . 225 VAL H . 53387 1 573 . 1 . 1 114 114 VAL C C 13 175.229 0.000 . . . . . . . 225 VAL C . 53387 1 574 . 1 . 1 114 114 VAL CA C 13 62.299 0.000 . . . . . . . 225 VAL CA . 53387 1 575 . 1 . 1 114 114 VAL CB C 13 32.575 0.000 . . . . . . . 225 VAL CB . 53387 1 576 . 1 . 1 114 114 VAL N N 15 120.563 0.007 . . . . . . . 225 VAL N . 53387 1 577 . 1 . 1 115 115 LYS C C 13 177.239 0.003 . . . . . . . 226 LYS C . 53387 1 578 . 1 . 1 115 115 LYS CA C 13 56.751 0.055 . . . . . . . 226 LYS CA . 53387 1 579 . 1 . 1 115 115 LYS CB C 13 32.526 0.005 . . . . . . . 226 LYS CB . 53387 1 580 . 1 . 1 116 116 LYS H H 1 7.117 0.001 . . . . . . . 227 LYS H . 53387 1 581 . 1 . 1 116 116 LYS C C 13 176.061 0.004 . . . . . . . 227 LYS C . 53387 1 582 . 1 . 1 116 116 LYS CA C 13 54.564 0.032 . . . . . . . 227 LYS CA . 53387 1 583 . 1 . 1 116 116 LYS CB C 13 29.712 0.010 . . . . . . . 227 LYS CB . 53387 1 584 . 1 . 1 116 116 LYS N N 15 121.106 0.012 . . . . . . . 227 LYS N . 53387 1 585 . 1 . 1 117 117 LEU H H 1 7.647 0.001 . . . . . . . 228 LEU H . 53387 1 586 . 1 . 1 117 117 LEU C C 13 178.313 0.004 . . . . . . . 228 LEU C . 53387 1 587 . 1 . 1 117 117 LEU CA C 13 57.889 0.025 . . . . . . . 228 LEU CA . 53387 1 588 . 1 . 1 117 117 LEU CB C 13 40.388 0.016 . . . . . . . 228 LEU CB . 53387 1 589 . 1 . 1 117 117 LEU N N 15 122.798 0.001 . . . . . . . 228 LEU N . 53387 1 590 . 1 . 1 118 118 ASN H H 1 8.427 0.001 . . . . . . . 229 ASN H . 53387 1 591 . 1 . 1 118 118 ASN C C 13 175.030 0.001 . . . . . . . 229 ASN C . 53387 1 592 . 1 . 1 118 118 ASN CA C 13 55.334 0.054 . . . . . . . 229 ASN CA . 53387 1 593 . 1 . 1 118 118 ASN CB C 13 36.820 0.015 . . . . . . . 229 ASN CB . 53387 1 594 . 1 . 1 118 118 ASN N N 15 112.921 0.007 . . . . . . . 229 ASN N . 53387 1 595 . 1 . 1 119 119 GLU H H 1 7.457 0.001 . . . . . . . 230 GLU H . 53387 1 596 . 1 . 1 119 119 GLU C C 13 176.600 0.011 . . . . . . . 230 GLU C . 53387 1 597 . 1 . 1 119 119 GLU CA C 13 56.138 0.008 . . . . . . . 230 GLU CA . 53387 1 598 . 1 . 1 119 119 GLU CB C 13 30.411 0.008 . . . . . . . 230 GLU CB . 53387 1 599 . 1 . 1 119 119 GLU N N 15 116.573 0.005 . . . . . . . 230 GLU N . 53387 1 600 . 1 . 1 120 120 ILE H H 1 7.714 0.001 . . . . . . . 231 ILE H . 53387 1 601 . 1 . 1 120 120 ILE C C 13 174.531 0.001 . . . . . . . 231 ILE C . 53387 1 602 . 1 . 1 120 120 ILE CA C 13 61.496 0.020 . . . . . . . 231 ILE CA . 53387 1 603 . 1 . 1 120 120 ILE CB C 13 36.382 0.011 . . . . . . . 231 ILE CB . 53387 1 604 . 1 . 1 120 120 ILE N N 15 122.262 0.030 . . . . . . . 231 ILE N . 53387 1 605 . 1 . 1 121 121 SER H H 1 7.718 0.001 . . . . . . . 232 SER H . 53387 1 606 . 1 . 1 121 121 SER C C 13 175.514 0.009 . . . . . . . 232 SER C . 53387 1 607 . 1 . 1 121 121 SER CA C 13 58.667 0.021 . . . . . . . 232 SER CA . 53387 1 608 . 1 . 1 121 121 SER CB C 13 65.386 0.004 . . . . . . . 232 SER CB . 53387 1 609 . 1 . 1 121 121 SER N N 15 116.370 0.007 . . . . . . . 232 SER N . 53387 1 610 . 1 . 1 122 122 LYS H H 1 7.891 0.001 . . . . . . . 233 LYS H . 53387 1 611 . 1 . 1 122 122 LYS C C 13 172.767 0.003 . . . . . . . 233 LYS C . 53387 1 612 . 1 . 1 122 122 LYS CA C 13 56.372 0.024 . . . . . . . 233 LYS CA . 53387 1 613 . 1 . 1 122 122 LYS CB C 13 36.277 0.032 . . . . . . . 233 LYS CB . 53387 1 614 . 1 . 1 122 122 LYS N N 15 120.808 0.008 . . . . . . . 233 LYS N . 53387 1 615 . 1 . 1 123 123 LEU H H 1 8.610 0.001 . . . . . . . 234 LEU H . 53387 1 616 . 1 . 1 123 123 LEU C C 13 174.153 0.009 . . . . . . . 234 LEU C . 53387 1 617 . 1 . 1 123 123 LEU CA C 13 52.679 0.021 . . . . . . . 234 LEU CA . 53387 1 618 . 1 . 1 123 123 LEU CB C 13 43.888 0.012 . . . . . . . 234 LEU CB . 53387 1 619 . 1 . 1 123 123 LEU N N 15 124.472 0.006 . . . . . . . 234 LEU N . 53387 1 620 . 1 . 1 124 124 GLY H H 1 9.294 0.001 . . . . . . . 235 GLY H . 53387 1 621 . 1 . 1 124 124 GLY C C 13 173.900 0.008 . . . . . . . 235 GLY C . 53387 1 622 . 1 . 1 124 124 GLY CA C 13 45.003 0.020 . . . . . . . 235 GLY CA . 53387 1 623 . 1 . 1 124 124 GLY N N 15 114.564 0.007 . . . . . . . 235 GLY N . 53387 1 624 . 1 . 1 125 125 ILE H H 1 9.380 0.001 . . . . . . . 236 ILE H . 53387 1 625 . 1 . 1 125 125 ILE C C 13 174.179 0.007 . . . . . . . 236 ILE C . 53387 1 626 . 1 . 1 125 125 ILE CA C 13 61.326 0.019 . . . . . . . 236 ILE CA . 53387 1 627 . 1 . 1 125 125 ILE CB C 13 40.521 0.035 . . . . . . . 236 ILE CB . 53387 1 628 . 1 . 1 125 125 ILE N N 15 127.391 0.005 . . . . . . . 236 ILE N . 53387 1 629 . 1 . 1 126 126 SER H H 1 9.387 0.001 . . . . . . . 237 SER H . 53387 1 630 . 1 . 1 126 126 SER HA H 1 4.803 0.000 . . . . . . . 237 SER HA . 53387 1 631 . 1 . 1 126 126 SER HB2 H 1 3.908 0.000 . . . . . . . 237 SER HB2 . 53387 1 632 . 1 . 1 126 126 SER HB3 H 1 3.988 0.000 . . . . . . . 237 SER HB3 . 53387 1 633 . 1 . 1 126 126 SER C C 13 180.913 0.027 . . . . . . . 237 SER C . 53387 1 634 . 1 . 1 126 126 SER CA C 13 57.590 0.014 . . . . . . . 237 SER CA . 53387 1 635 . 1 . 1 126 126 SER CB C 13 66.514 0.008 . . . . . . . 237 SER CB . 53387 1 636 . 1 . 1 126 126 SER N N 15 120.308 0.010 . . . . . . . 237 SER N . 53387 1 637 . 1 . 1 127 127 GLY H H 1 8.857 0.001 . . . . . . . 238 GLY H . 53387 1 638 . 1 . 1 127 127 GLY C C 13 175.042 0.004 . . . . . . . 238 GLY C . 53387 1 639 . 1 . 1 127 127 GLY CA C 13 43.448 0.006 . . . . . . . 238 GLY CA . 53387 1 640 . 1 . 1 127 127 GLY N N 15 105.682 0.023 . . . . . . . 238 GLY N . 53387 1 641 . 1 . 1 128 128 ASP H H 1 8.618 0.003 . . . . . . . 239 ASP H . 53387 1 642 . 1 . 1 128 128 ASP C C 13 174.729 0.005 . . . . . . . 239 ASP C . 53387 1 643 . 1 . 1 128 128 ASP CA C 13 54.301 0.067 . . . . . . . 239 ASP CA . 53387 1 644 . 1 . 1 128 128 ASP CB C 13 40.963 0.013 . . . . . . . 239 ASP CB . 53387 1 645 . 1 . 1 128 128 ASP N N 15 121.780 0.023 . . . . . . . 239 ASP N . 53387 1 646 . 1 . 1 129 129 ILE H H 1 7.913 0.001 . . . . . . . 240 ILE H . 53387 1 647 . 1 . 1 129 129 ILE C C 13 173.925 0.003 . . . . . . . 240 ILE C . 53387 1 648 . 1 . 1 129 129 ILE CA C 13 58.738 0.009 . . . . . . . 240 ILE CA . 53387 1 649 . 1 . 1 129 129 ILE CB C 13 42.313 0.030 . . . . . . . 240 ILE CB . 53387 1 650 . 1 . 1 129 129 ILE N N 15 111.743 0.006 . . . . . . . 240 ILE N . 53387 1 651 . 1 . 1 130 130 ASP H H 1 8.949 0.001 . . . . . . . 241 ASP H . 53387 1 652 . 1 . 1 130 130 ASP C C 13 174.990 0.004 . . . . . . . 241 ASP C . 53387 1 653 . 1 . 1 130 130 ASP CA C 13 53.591 0.014 . . . . . . . 241 ASP CA . 53387 1 654 . 1 . 1 130 130 ASP CB C 13 42.208 0.027 . . . . . . . 241 ASP CB . 53387 1 655 . 1 . 1 130 130 ASP N N 15 121.174 0.003 . . . . . . . 241 ASP N . 53387 1 656 . 1 . 1 131 131 LEU H H 1 9.250 0.001 . . . . . . . 242 LEU H . 53387 1 657 . 1 . 1 131 131 LEU C C 13 174.575 0.001 . . . . . . . 242 LEU C . 53387 1 658 . 1 . 1 131 131 LEU CA C 13 54.416 0.017 . . . . . . . 242 LEU CA . 53387 1 659 . 1 . 1 131 131 LEU CB C 13 44.669 0.006 . . . . . . . 242 LEU CB . 53387 1 660 . 1 . 1 131 131 LEU N N 15 126.277 0.023 . . . . . . . 242 LEU N . 53387 1 661 . 1 . 1 132 132 THR H H 1 9.130 0.001 . . . . . . . 243 THR H . 53387 1 662 . 1 . 1 132 132 THR C C 13 174.802 0.003 . . . . . . . 243 THR C . 53387 1 663 . 1 . 1 132 132 THR CA C 13 64.009 0.018 . . . . . . . 243 THR CA . 53387 1 664 . 1 . 1 132 132 THR CB C 13 69.095 0.027 . . . . . . . 243 THR CB . 53387 1 665 . 1 . 1 132 132 THR N N 15 122.046 0.005 . . . . . . . 243 THR N . 53387 1 666 . 1 . 1 133 133 SER H H 1 7.816 0.001 . . . . . . . 244 SER H . 53387 1 667 . 1 . 1 133 133 SER C C 13 180.836 0.007 . . . . . . . 244 SER C . 53387 1 668 . 1 . 1 133 133 SER CA C 13 58.074 0.042 . . . . . . . 244 SER CA . 53387 1 669 . 1 . 1 133 133 SER CB C 13 64.453 0.029 . . . . . . . 244 SER CB . 53387 1 670 . 1 . 1 133 133 SER N N 15 112.231 0.010 . . . . . . . 244 SER N . 53387 1 671 . 1 . 1 134 134 ALA H H 1 8.375 0.001 . . . . . . . 245 ALA H . 53387 1 672 . 1 . 1 134 134 ALA C C 13 173.918 0.000 . . . . . . . 245 ALA C . 53387 1 673 . 1 . 1 134 134 ALA CA C 13 51.871 0.027 . . . . . . . 245 ALA CA . 53387 1 674 . 1 . 1 134 134 ALA CB C 13 21.690 0.009 . . . . . . . 245 ALA CB . 53387 1 675 . 1 . 1 134 134 ALA N N 15 125.803 0.005 . . . . . . . 245 ALA N . 53387 1 676 . 1 . 1 135 135 SER H H 1 8.589 0.001 . . . . . . . 246 SER H . 53387 1 677 . 1 . 1 135 135 SER C C 13 180.465 0.003 . . . . . . . 246 SER C . 53387 1 678 . 1 . 1 135 135 SER CA C 13 57.524 0.036 . . . . . . . 246 SER CA . 53387 1 679 . 1 . 1 135 135 SER CB C 13 65.660 0.011 . . . . . . . 246 SER CB . 53387 1 680 . 1 . 1 135 135 SER N N 15 115.262 0.007 . . . . . . . 246 SER N . 53387 1 681 . 1 . 1 136 136 TYR H H 1 8.400 0.001 . . . . . . . 247 TYR H . 53387 1 682 . 1 . 1 136 136 TYR C C 13 173.263 0.002 . . . . . . . 247 TYR C . 53387 1 683 . 1 . 1 136 136 TYR CA C 13 55.710 0.033 . . . . . . . 247 TYR CA . 53387 1 684 . 1 . 1 136 136 TYR CB C 13 43.560 0.016 . . . . . . . 247 TYR CB . 53387 1 685 . 1 . 1 136 136 TYR N N 15 115.252 0.003 . . . . . . . 247 TYR N . 53387 1 686 . 1 . 1 137 137 THR H H 1 8.902 0.001 . . . . . . . 248 THR H . 53387 1 687 . 1 . 1 137 137 THR C C 13 180.890 0.008 . . . . . . . 248 THR C . 53387 1 688 . 1 . 1 137 137 THR CA C 13 59.702 0.036 . . . . . . . 248 THR CA . 53387 1 689 . 1 . 1 137 137 THR CB C 13 70.681 0.006 . . . . . . . 248 THR CB . 53387 1 690 . 1 . 1 137 137 THR N N 15 115.192 0.007 . . . . . . . 248 THR N . 53387 1 691 . 1 . 1 138 138 MET H H 1 8.145 0.001 . . . . . . . 249 MET H . 53387 1 692 . 1 . 1 138 138 MET C C 13 176.616 0.011 . . . . . . . 249 MET C . 53387 1 693 . 1 . 1 138 138 MET CA C 13 53.208 0.031 . . . . . . . 249 MET CA . 53387 1 694 . 1 . 1 138 138 MET CB C 13 31.752 0.076 . . . . . . . 249 MET CB . 53387 1 695 . 1 . 1 138 138 MET N N 15 120.839 0.008 . . . . . . . 249 MET N . 53387 1 696 . 1 . 1 139 139 ILE H H 1 8.660 0.001 . . . . . . . 250 ILE H . 53387 1 697 . 1 . 1 139 139 ILE C C 13 172.413 0.000 . . . . . . . 250 ILE C . 53387 1 698 . 1 . 1 139 139 ILE CA C 13 62.374 0.000 . . . . . . . 250 ILE CA . 53387 1 699 . 1 . 1 139 139 ILE CB C 13 40.107 0.000 . . . . . . . 250 ILE CB . 53387 1 700 . 1 . 1 139 139 ILE N N 15 125.327 0.005 . . . . . . . 250 ILE N . 53387 1 stop_ save_