data_6601 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6601 _Entry.Title ; 1H, 13C, and 15N chemical shift assignments for B. subtilis PrsA PPIase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-04-19 _Entry.Accession_date 2005-04-20 _Entry.Last_release_date 2015-04-29 _Entry.Original_release_date 2015-04-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Helena Tossavainen . . . 6601 2 Perttu Permi . . . 6601 3 Susanna Purhonen . . . 6601 4 Matti Sarvas . . . 6601 5 Ilkka Kilpelainen . . . 6601 6 Raili Seppala . . . 6601 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6601 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 417 6601 '15N chemical shifts' 92 6601 '1H chemical shifts' 636 6601 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 2 . . 2015-04-29 2005-04-19 update author 'update carbonyl carbon shifts' 6601 1 . . 2006-04-25 2005-04-19 original author 'original release' 6601 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6601 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16516208 _Citation.Full_citation . _Citation.Title ; NMR solution structure and characterization of substrate binding site of the PPIase domain of PrsA protein from Bacillus subtilis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 580 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1822 _Citation.Page_last 1826 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Helena Tossavainen . . . 6601 1 2 Perttu Permi . . . 6601 1 3 Susanna Purhonen . L. . 6601 1 4 Matti Sarvas . . . 6601 1 5 Ilkka Kilpelainen . . . 6601 1 6 Raili Seppala . . . 6601 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PPIase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PPIase _Assembly.Entry_ID 6601 _Assembly.ID 1 _Assembly.Name 'PrsA PPIase' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 5.2.1.8 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6601 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PrsA PPIase' 1 $PrsA_PPIase . . yes native . . . . . 6601 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID PPIase abbreviation 6601 1 'PrsA PPIase' system 6601 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'peptidylprolyl isomerase' 6601 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PrsA_PPIase _Entity.Sf_category entity _Entity.Sf_framecode PrsA_PPIase _Entity.Entry_ID 6601 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PrsA PPIase' _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 ; GSGKIRASHILVADKKTAEE VEKKLKKGEKFEDLAKEYST DSSASKGGDLGWFAKEGQMD ETFSKAAFKLKTGEVSDPVK TQYGYHIIKKTEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10579 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . no PDB 1ZK6 . 'Nmr Solution Structure Of B. Subtilis Prsa Ppiase' . . . . . 100.00 93 100.00 100.00 8.02e-45 . . . . 6601 1 . no EMBL CAA40543 . '33kDa lipoprotein [Bacillus subtilis]' . . . . . 97.85 292 100.00 100.00 3.20e-45 . . . . 6601 1 . no EMBL CAA74418 . '33kDa lipoprotein [Bacillus subtilis]' . . . . . 97.85 292 100.00 100.00 3.20e-45 . . . . 6601 1 . no EMBL CAB12835 . 'molecular chaperone [Bacillus subtilis subsp. subtilis str. 168]' . . . . . 97.85 292 100.00 100.00 3.20e-45 . . . . 6601 1 . no REF NP_388876 . 'molecular chaperone [Bacillus subtilis subsp. subtilis str. 168]' . . . . . 97.85 292 100.00 100.00 3.20e-45 . . . . 6601 1 . no SWISS-PROT P24327 . 'Foldase protein prsA precursor' . . . . . 97.85 292 100.00 100.00 3.20e-45 . . . . 6601 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PrsA PPIase' abbreviation 6601 1 'PrsA PPIase' common 6601 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 -2 GLY . 6601 1 2 -1 SER . 6601 1 3 116 GLY . 6601 1 4 117 LYS . 6601 1 5 118 ILE . 6601 1 6 119 ARG . 6601 1 7 120 ALA . 6601 1 8 121 SER . 6601 1 9 122 HIS . 6601 1 10 123 ILE . 6601 1 11 124 LEU . 6601 1 12 125 VAL . 6601 1 13 126 ALA . 6601 1 14 127 ASP . 6601 1 15 128 LYS . 6601 1 16 129 LYS . 6601 1 17 130 THR . 6601 1 18 131 ALA . 6601 1 19 132 GLU . 6601 1 20 133 GLU . 6601 1 21 134 VAL . 6601 1 22 135 GLU . 6601 1 23 136 LYS . 6601 1 24 137 LYS . 6601 1 25 138 LEU . 6601 1 26 139 LYS . 6601 1 27 140 LYS . 6601 1 28 141 GLY . 6601 1 29 142 GLU . 6601 1 30 143 LYS . 6601 1 31 144 PHE . 6601 1 32 145 GLU . 6601 1 33 146 ASP . 6601 1 34 147 LEU . 6601 1 35 148 ALA . 6601 1 36 149 LYS . 6601 1 37 150 GLU . 6601 1 38 151 TYR . 6601 1 39 152 SER . 6601 1 40 153 THR . 6601 1 41 154 ASP . 6601 1 42 155 SER . 6601 1 43 156 SER . 6601 1 44 157 ALA . 6601 1 45 158 SER . 6601 1 46 159 LYS . 6601 1 47 160 GLY . 6601 1 48 161 GLY . 6601 1 49 162 ASP . 6601 1 50 163 LEU . 6601 1 51 164 GLY . 6601 1 52 165 TRP . 6601 1 53 166 PHE . 6601 1 54 167 ALA . 6601 1 55 168 LYS . 6601 1 56 169 GLU . 6601 1 57 170 GLY . 6601 1 58 171 GLN . 6601 1 59 172 MET . 6601 1 60 173 ASP . 6601 1 61 174 GLU . 6601 1 62 175 THR . 6601 1 63 176 PHE . 6601 1 64 177 SER . 6601 1 65 178 LYS . 6601 1 66 179 ALA . 6601 1 67 180 ALA . 6601 1 68 181 PHE . 6601 1 69 182 LYS . 6601 1 70 183 LEU . 6601 1 71 184 LYS . 6601 1 72 185 THR . 6601 1 73 186 GLY . 6601 1 74 187 GLU . 6601 1 75 188 VAL . 6601 1 76 189 SER . 6601 1 77 190 ASP . 6601 1 78 191 PRO . 6601 1 79 192 VAL . 6601 1 80 193 LYS . 6601 1 81 194 THR . 6601 1 82 195 GLN . 6601 1 83 196 TYR . 6601 1 84 197 GLY . 6601 1 85 198 TYR . 6601 1 86 199 HIS . 6601 1 87 200 ILE . 6601 1 88 201 ILE . 6601 1 89 202 LYS . 6601 1 90 203 LYS . 6601 1 91 204 THR . 6601 1 92 205 GLU . 6601 1 93 206 GLU . 6601 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6601 1 . SER 2 2 6601 1 . GLY 3 3 6601 1 . LYS 4 4 6601 1 . ILE 5 5 6601 1 . ARG 6 6 6601 1 . ALA 7 7 6601 1 . SER 8 8 6601 1 . HIS 9 9 6601 1 . ILE 10 10 6601 1 . LEU 11 11 6601 1 . VAL 12 12 6601 1 . ALA 13 13 6601 1 . ASP 14 14 6601 1 . LYS 15 15 6601 1 . LYS 16 16 6601 1 . THR 17 17 6601 1 . ALA 18 18 6601 1 . GLU 19 19 6601 1 . GLU 20 20 6601 1 . VAL 21 21 6601 1 . GLU 22 22 6601 1 . LYS 23 23 6601 1 . LYS 24 24 6601 1 . LEU 25 25 6601 1 . LYS 26 26 6601 1 . LYS 27 27 6601 1 . GLY 28 28 6601 1 . GLU 29 29 6601 1 . LYS 30 30 6601 1 . PHE 31 31 6601 1 . GLU 32 32 6601 1 . ASP 33 33 6601 1 . LEU 34 34 6601 1 . ALA 35 35 6601 1 . LYS 36 36 6601 1 . GLU 37 37 6601 1 . TYR 38 38 6601 1 . SER 39 39 6601 1 . THR 40 40 6601 1 . ASP 41 41 6601 1 . SER 42 42 6601 1 . SER 43 43 6601 1 . ALA 44 44 6601 1 . SER 45 45 6601 1 . LYS 46 46 6601 1 . GLY 47 47 6601 1 . GLY 48 48 6601 1 . ASP 49 49 6601 1 . LEU 50 50 6601 1 . GLY 51 51 6601 1 . TRP 52 52 6601 1 . PHE 53 53 6601 1 . ALA 54 54 6601 1 . LYS 55 55 6601 1 . GLU 56 56 6601 1 . GLY 57 57 6601 1 . GLN 58 58 6601 1 . MET 59 59 6601 1 . ASP 60 60 6601 1 . GLU 61 61 6601 1 . THR 62 62 6601 1 . PHE 63 63 6601 1 . SER 64 64 6601 1 . LYS 65 65 6601 1 . ALA 66 66 6601 1 . ALA 67 67 6601 1 . PHE 68 68 6601 1 . LYS 69 69 6601 1 . LEU 70 70 6601 1 . LYS 71 71 6601 1 . THR 72 72 6601 1 . GLY 73 73 6601 1 . GLU 74 74 6601 1 . VAL 75 75 6601 1 . SER 76 76 6601 1 . ASP 77 77 6601 1 . PRO 78 78 6601 1 . VAL 79 79 6601 1 . LYS 80 80 6601 1 . THR 81 81 6601 1 . GLN 82 82 6601 1 . TYR 83 83 6601 1 . GLY 84 84 6601 1 . TYR 85 85 6601 1 . HIS 86 86 6601 1 . ILE 87 87 6601 1 . ILE 88 88 6601 1 . LYS 89 89 6601 1 . LYS 90 90 6601 1 . THR 91 91 6601 1 . GLU 92 92 6601 1 . GLU 93 93 6601 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6601 _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 $PrsA_PPIase . 1423 . . 'Bacillus subtilis' 'Bacillus subtilis' . . Eubacteria . Bacillus subtilis . . . . . . . . . . . . . 6601 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6601 _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 $PrsA_PPIase . 'recombinant technology' . . . . . . . . . . . . . . . . 6601 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6601 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PrsA PPIase' '[U-13C; U-15N]' . . 1 $PrsA_PPIase . . 0.9 . . mM . . . . 6601 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6601 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.05 pH 6601 1 temperature 298 1 K 6601 1 stop_ save_ ############################ # Computer software used # ############################ save_Vnmr _Software.Sf_category software _Software.Sf_framecode Vnmr _Software.Entry_ID 6601 _Software.ID 1 _Software.Name Vnmr _Software.Version 6.1c _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Fourier transformation' 6601 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 6601 _Software.ID 2 _Software.Name Sparky _Software.Version 3.106 _Software.Details ; Goddard T.D. and Kneller D.G. Sparky 3. University of California, San Francisco. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 6601 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 6601 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6601 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6601 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 800 . . . 6601 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 6601 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6601 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 2 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 3 iHNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 4 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 5 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 6 iHNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 7 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 8 HN(CA)CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 9 H(CCO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 10 C(CCO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 11 HCCH-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 12 CBCGCDHD . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 13 CBCGCGCEHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6601 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6601 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6601 1 H 1 water protons . . . . ppm 4.83 internal direct 1.000000000 internal . . . . . . . . 6601 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6601 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6601 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 HNCA 1 $sample_1 . 6601 1 2 HN(CO)CA 1 $sample_1 . 6601 1 3 iHNCA 1 $sample_1 . 6601 1 4 HNCACB 1 $sample_1 . 6601 1 5 CBCA(CO)NH 1 $sample_1 . 6601 1 6 iHNCACB 1 $sample_1 . 6601 1 7 HNCO 1 $sample_1 . 6601 1 8 HN(CA)CO 1 $sample_1 . 6601 1 9 H(CCO)NH 1 $sample_1 . 6601 1 10 C(CCO)NH 1 $sample_1 . 6601 1 11 HCCH-COSY 1 $sample_1 . 6601 1 12 CBCGCDHD 1 $sample_1 . 6601 1 13 CBCGCGCEHE 1 $sample_1 . 6601 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 GLY HA2 H 1 4.195 0.010 . 2 . . . . . . . . 6601 1 2 . 1 1 3 3 GLY HA3 H 1 3.998 0.013 . 2 . . . . . . . . 6601 1 3 . 1 1 3 3 GLY C C 13 173.86 0.20 . 1 . . . . . . . . 6601 1 4 . 1 1 3 3 GLY CA C 13 45.659 0.094 . 1 . . . . . . . . 6601 1 5 . 1 1 4 4 LYS H H 1 7.965 0.007 . 1 . . . . . . . . 6601 1 6 . 1 1 4 4 LYS HA H 1 5.155 0.005 . 1 . . . . . . . . 6601 1 7 . 1 1 4 4 LYS HB2 H 1 1.877 0.001 . 2 . . . . . . . . 6601 1 8 . 1 1 4 4 LYS HB3 H 1 1.847 0.000 . 2 . . . . . . . . 6601 1 9 . 1 1 4 4 LYS HG2 H 1 1.549 0.000 . 2 . . . . . . . . 6601 1 10 . 1 1 4 4 LYS HG3 H 1 1.200 0.004 . 2 . . . . . . . . 6601 1 11 . 1 1 4 4 LYS HD2 H 1 1.538 0.009 . 1 . . . . . . . . 6601 1 12 . 1 1 4 4 LYS HD3 H 1 1.538 0.009 . 1 . . . . . . . . 6601 1 13 . 1 1 4 4 LYS HE2 H 1 2.892 0.000 . 1 . . . . . . . . 6601 1 14 . 1 1 4 4 LYS HE3 H 1 2.892 0.000 . 1 . . . . . . . . 6601 1 15 . 1 1 4 4 LYS C C 13 176.02 0.20 . 1 . . . . . . . . 6601 1 16 . 1 1 4 4 LYS CA C 13 56.111 0.201 . 1 . . . . . . . . 6601 1 17 . 1 1 4 4 LYS CB C 13 36.832 0.083 . 1 . . . . . . . . 6601 1 18 . 1 1 4 4 LYS CG C 13 26.252 0.139 . 1 . . . . . . . . 6601 1 19 . 1 1 4 4 LYS CD C 13 30.080 0.000 . 1 . . . . . . . . 6601 1 20 . 1 1 4 4 LYS CE C 13 42.333 0.000 . 1 . . . . . . . . 6601 1 21 . 1 1 4 4 LYS N N 15 118.732 0.033 . 1 . . . . . . . . 6601 1 22 . 1 1 5 5 ILE H H 1 8.152 0.007 . 1 . . . . . . . . 6601 1 23 . 1 1 5 5 ILE HA H 1 4.654 0.007 . 1 . . . . . . . . 6601 1 24 . 1 1 5 5 ILE HB H 1 1.454 0.002 . 1 . . . . . . . . 6601 1 25 . 1 1 5 5 ILE HG12 H 1 -0.029 0.001 . 2 . . . . . . . . 6601 1 26 . 1 1 5 5 ILE HG13 H 1 -0.193 0.003 . 2 . . . . . . . . 6601 1 27 . 1 1 5 5 ILE HG21 H 1 0.497 0.008 . 1 . . . . . . . . 6601 1 28 . 1 1 5 5 ILE HG22 H 1 0.497 0.008 . 1 . . . . . . . . 6601 1 29 . 1 1 5 5 ILE HG23 H 1 0.497 0.008 . 1 . . . . . . . . 6601 1 30 . 1 1 5 5 ILE HD11 H 1 -0.175 0.012 . 1 . . . . . . . . 6601 1 31 . 1 1 5 5 ILE HD12 H 1 -0.175 0.012 . 1 . . . . . . . . 6601 1 32 . 1 1 5 5 ILE HD13 H 1 -0.175 0.012 . 1 . . . . . . . . 6601 1 33 . 1 1 5 5 ILE C C 13 171.30 0.20 . 1 . . . . . . . . 6601 1 34 . 1 1 5 5 ILE CA C 13 59.690 0.116 . 1 . . . . . . . . 6601 1 35 . 1 1 5 5 ILE CB C 13 41.513 0.176 . 1 . . . . . . . . 6601 1 36 . 1 1 5 5 ILE CG1 C 13 23.621 0.101 . 1 . . . . . . . . 6601 1 37 . 1 1 5 5 ILE CG2 C 13 17.905 0.167 . 1 . . . . . . . . 6601 1 38 . 1 1 5 5 ILE CD1 C 13 14.137 0.122 . 1 . . . . . . . . 6601 1 39 . 1 1 5 5 ILE N N 15 113.876 0.043 . 1 . . . . . . . . 6601 1 40 . 1 1 6 6 ARG H H 1 7.639 0.008 . 1 . . . . . . . . 6601 1 41 . 1 1 6 6 ARG HA H 1 4.447 0.007 . 1 . . . . . . . . 6601 1 42 . 1 1 6 6 ARG HB2 H 1 0.735 0.004 . 2 . . . . . . . . 6601 1 43 . 1 1 6 6 ARG HB3 H 1 -1.126 0.000 . 2 . . . . . . . . 6601 1 44 . 1 1 6 6 ARG HG2 H 1 1.031 0.004 . 2 . . . . . . . . 6601 1 45 . 1 1 6 6 ARG HG3 H 1 0.407 0.002 . 2 . . . . . . . . 6601 1 46 . 1 1 6 6 ARG HD2 H 1 2.523 0.003 . 2 . . . . . . . . 6601 1 47 . 1 1 6 6 ARG HD3 H 1 2.198 0.003 . 2 . . . . . . . . 6601 1 48 . 1 1 6 6 ARG HE H 1 7.175 0.001 . 1 . . . . . . . . 6601 1 49 . 1 1 6 6 ARG C C 13 175.02 0.20 . 1 . . . . . . . . 6601 1 50 . 1 1 6 6 ARG CA C 13 53.259 0.089 . 1 . . . . . . . . 6601 1 51 . 1 1 6 6 ARG CB C 13 32.736 0.140 . 1 . . . . . . . . 6601 1 52 . 1 1 6 6 ARG CG C 13 27.351 0.082 . 1 . . . . . . . . 6601 1 53 . 1 1 6 6 ARG CD C 13 44.452 0.088 . 1 . . . . . . . . 6601 1 54 . 1 1 6 6 ARG N N 15 121.109 0.046 . 1 . . . . . . . . 6601 1 55 . 1 1 6 6 ARG NE N 15 114.069 0.016 . 1 . . . . . . . . 6601 1 56 . 1 1 7 7 ALA H H 1 7.291 0.008 . 1 . . . . . . . . 6601 1 57 . 1 1 7 7 ALA HA H 1 5.222 0.009 . 1 . . . . . . . . 6601 1 58 . 1 1 7 7 ALA HB1 H 1 1.368 0.009 . 1 . . . . . . . . 6601 1 59 . 1 1 7 7 ALA HB2 H 1 1.368 0.009 . 1 . . . . . . . . 6601 1 60 . 1 1 7 7 ALA HB3 H 1 1.368 0.009 . 1 . . . . . . . . 6601 1 61 . 1 1 7 7 ALA C C 13 174.66 0.20 . 1 . . . . . . . . 6601 1 62 . 1 1 7 7 ALA CA C 13 50.677 0.192 . 1 . . . . . . . . 6601 1 63 . 1 1 7 7 ALA CB C 13 22.945 0.127 . 1 . . . . . . . . 6601 1 64 . 1 1 7 7 ALA N N 15 122.647 0.044 . 1 . . . . . . . . 6601 1 65 . 1 1 8 8 SER H H 1 9.087 0.006 . 1 . . . . . . . . 6601 1 66 . 1 1 8 8 SER HA H 1 5.805 0.003 . 1 . . . . . . . . 6601 1 67 . 1 1 8 8 SER HB2 H 1 3.985 0.007 . 2 . . . . . . . . 6601 1 68 . 1 1 8 8 SER HB3 H 1 3.190 0.007 . 2 . . . . . . . . 6601 1 69 . 1 1 8 8 SER C C 13 173.16 0.20 . 1 . . . . . . . . 6601 1 70 . 1 1 8 8 SER CA C 13 55.692 0.146 . 1 . . . . . . . . 6601 1 71 . 1 1 8 8 SER CB C 13 67.573 0.188 . 1 . . . . . . . . 6601 1 72 . 1 1 8 8 SER N N 15 114.038 0.027 . 1 . . . . . . . . 6601 1 73 . 1 1 9 9 HIS H H 1 9.693 0.008 . 1 . . . . . . . . 6601 1 74 . 1 1 9 9 HIS HA H 1 6.494 0.010 . 1 . . . . . . . . 6601 1 75 . 1 1 9 9 HIS HB2 H 1 3.363 0.007 . 1 . . . . . . . . 6601 1 76 . 1 1 9 9 HIS HB3 H 1 3.363 0.007 . 1 . . . . . . . . 6601 1 77 . 1 1 9 9 HIS HD2 H 1 7.162 0.005 . 1 . . . . . . . . 6601 1 78 . 1 1 9 9 HIS C C 13 172.93 0.20 . 1 . . . . . . . . 6601 1 79 . 1 1 9 9 HIS CA C 13 54.236 0.127 . 1 . . . . . . . . 6601 1 80 . 1 1 9 9 HIS CB C 13 37.450 0.097 . 1 . . . . . . . . 6601 1 81 . 1 1 9 9 HIS CD2 C 13 116.442 0.016 . 1 . . . . . . . . 6601 1 82 . 1 1 9 9 HIS CE1 C 13 136.697 0.000 . 1 . . . . . . . . 6601 1 83 . 1 1 9 9 HIS N N 15 118.514 0.036 . 1 . . . . . . . . 6601 1 84 . 1 1 10 10 ILE H H 1 8.934 0.007 . 1 . . . . . . . . 6601 1 85 . 1 1 10 10 ILE HA H 1 3.467 0.010 . 1 . . . . . . . . 6601 1 86 . 1 1 10 10 ILE HB H 1 1.397 0.009 . 1 . . . . . . . . 6601 1 87 . 1 1 10 10 ILE HG12 H 1 1.304 0.010 . 2 . . . . . . . . 6601 1 88 . 1 1 10 10 ILE HG13 H 1 0.191 0.009 . 2 . . . . . . . . 6601 1 89 . 1 1 10 10 ILE HG21 H 1 0.581 0.006 . 1 . . . . . . . . 6601 1 90 . 1 1 10 10 ILE HG22 H 1 0.581 0.006 . 1 . . . . . . . . 6601 1 91 . 1 1 10 10 ILE HG23 H 1 0.581 0.006 . 1 . . . . . . . . 6601 1 92 . 1 1 10 10 ILE HD11 H 1 -0.129 0.009 . 1 . . . . . . . . 6601 1 93 . 1 1 10 10 ILE HD12 H 1 -0.129 0.009 . 1 . . . . . . . . 6601 1 94 . 1 1 10 10 ILE HD13 H 1 -0.129 0.009 . 1 . . . . . . . . 6601 1 95 . 1 1 10 10 ILE C C 13 172.52 0.20 . 1 . . . . . . . . 6601 1 96 . 1 1 10 10 ILE CA C 13 61.896 0.098 . 1 . . . . . . . . 6601 1 97 . 1 1 10 10 ILE CB C 13 41.718 0.140 . 1 . . . . . . . . 6601 1 98 . 1 1 10 10 ILE CG1 C 13 28.750 0.123 . 1 . . . . . . . . 6601 1 99 . 1 1 10 10 ILE CG2 C 13 17.290 0.157 . 1 . . . . . . . . 6601 1 100 . 1 1 10 10 ILE CD1 C 13 13.600 0.136 . 1 . . . . . . . . 6601 1 101 . 1 1 10 10 ILE N N 15 121.975 0.026 . 1 . . . . . . . . 6601 1 102 . 1 1 11 11 LEU H H 1 7.951 0.009 . 1 . . . . . . . . 6601 1 103 . 1 1 11 11 LEU HA H 1 4.872 0.007 . 1 . . . . . . . . 6601 1 104 . 1 1 11 11 LEU HB2 H 1 1.369 0.009 . 2 . . . . . . . . 6601 1 105 . 1 1 11 11 LEU HB3 H 1 0.414 0.002 . 2 . . . . . . . . 6601 1 106 . 1 1 11 11 LEU HG H 1 1.038 0.001 . 1 . . . . . . . . 6601 1 107 . 1 1 11 11 LEU HD11 H 1 0.597 0.004 . 1 . . . . . . . . 6601 1 108 . 1 1 11 11 LEU HD12 H 1 0.597 0.004 . 1 . . . . . . . . 6601 1 109 . 1 1 11 11 LEU HD13 H 1 0.597 0.004 . 1 . . . . . . . . 6601 1 110 . 1 1 11 11 LEU HD21 H 1 -0.193 0.008 . 1 . . . . . . . . 6601 1 111 . 1 1 11 11 LEU HD22 H 1 -0.193 0.008 . 1 . . . . . . . . 6601 1 112 . 1 1 11 11 LEU HD23 H 1 -0.193 0.008 . 1 . . . . . . . . 6601 1 113 . 1 1 11 11 LEU C C 13 174.43 0.20 . 1 . . . . . . . . 6601 1 114 . 1 1 11 11 LEU CA C 13 53.279 0.091 . 1 . . . . . . . . 6601 1 115 . 1 1 11 11 LEU CB C 13 44.752 0.142 . 1 . . . . . . . . 6601 1 116 . 1 1 11 11 LEU CG C 13 27.244 0.056 . 1 . . . . . . . . 6601 1 117 . 1 1 11 11 LEU CD1 C 13 26.648 0.011 . 2 . . . . . . . . 6601 1 118 . 1 1 11 11 LEU CD2 C 13 20.212 0.000 . 2 . . . . . . . . 6601 1 119 . 1 1 11 11 LEU N N 15 129.731 0.056 . 1 . . . . . . . . 6601 1 120 . 1 1 12 12 VAL H H 1 9.095 0.008 . 1 . . . . . . . . 6601 1 121 . 1 1 12 12 VAL HA H 1 5.035 0.012 . 1 . . . . . . . . 6601 1 122 . 1 1 12 12 VAL HB H 1 2.334 0.006 . 1 . . . . . . . . 6601 1 123 . 1 1 12 12 VAL HG11 H 1 0.778 0.003 . 2 . . . . . . . . 6601 1 124 . 1 1 12 12 VAL HG12 H 1 0.778 0.003 . 2 . . . . . . . . 6601 1 125 . 1 1 12 12 VAL HG13 H 1 0.778 0.003 . 2 . . . . . . . . 6601 1 126 . 1 1 12 12 VAL HG21 H 1 0.732 0.003 . 2 . . . . . . . . 6601 1 127 . 1 1 12 12 VAL HG22 H 1 0.732 0.003 . 2 . . . . . . . . 6601 1 128 . 1 1 12 12 VAL HG23 H 1 0.732 0.003 . 2 . . . . . . . . 6601 1 129 . 1 1 12 12 VAL C C 13 176.29 0.20 . 1 . . . . . . . . 6601 1 130 . 1 1 12 12 VAL CA C 13 58.722 0.098 . 1 . . . . . . . . 6601 1 131 . 1 1 12 12 VAL CB C 13 35.799 0.075 . 1 . . . . . . . . 6601 1 132 . 1 1 12 12 VAL CG1 C 13 22.862 0.119 . 2 . . . . . . . . 6601 1 133 . 1 1 12 12 VAL CG2 C 13 18.585 0.174 . 2 . . . . . . . . 6601 1 134 . 1 1 12 12 VAL N N 15 117.521 0.051 . 1 . . . . . . . . 6601 1 135 . 1 1 13 13 ALA H H 1 8.902 0.008 . 1 . . . . . . . . 6601 1 136 . 1 1 13 13 ALA HA H 1 4.466 0.007 . 1 . . . . . . . . 6601 1 137 . 1 1 13 13 ALA HB1 H 1 1.511 0.004 . 1 . . . . . . . . 6601 1 138 . 1 1 13 13 ALA HB2 H 1 1.511 0.004 . 1 . . . . . . . . 6601 1 139 . 1 1 13 13 ALA HB3 H 1 1.511 0.004 . 1 . . . . . . . . 6601 1 140 . 1 1 13 13 ALA C C 13 178.35 0.20 . 1 . . . . . . . . 6601 1 141 . 1 1 13 13 ALA CA C 13 54.652 0.107 . 1 . . . . . . . . 6601 1 142 . 1 1 13 13 ALA CB C 13 20.471 0.182 . 1 . . . . . . . . 6601 1 143 . 1 1 13 13 ALA N N 15 119.629 0.033 . 1 . . . . . . . . 6601 1 144 . 1 1 14 14 ASP H H 1 7.391 0.008 . 1 . . . . . . . . 6601 1 145 . 1 1 14 14 ASP HA H 1 4.931 0.008 . 1 . . . . . . . . 6601 1 146 . 1 1 14 14 ASP HB2 H 1 2.905 0.001 . 2 . . . . . . . . 6601 1 147 . 1 1 14 14 ASP HB3 H 1 2.727 0.002 . 2 . . . . . . . . 6601 1 148 . 1 1 14 14 ASP C C 13 174.10 0.20 . 1 . . . . . . . . 6601 1 149 . 1 1 14 14 ASP CA C 13 52.215 0.136 . 1 . . . . . . . . 6601 1 150 . 1 1 14 14 ASP CB C 13 43.944 0.088 . 1 . . . . . . . . 6601 1 151 . 1 1 14 14 ASP N N 15 111.194 0.028 . 1 . . . . . . . . 6601 1 152 . 1 1 15 15 LYS H H 1 8.305 0.008 . 1 . . . . . . . . 6601 1 153 . 1 1 15 15 LYS HA H 1 2.745 0.007 . 1 . . . . . . . . 6601 1 154 . 1 1 15 15 LYS HB2 H 1 1.549 0.001 . 2 . . . . . . . . 6601 1 155 . 1 1 15 15 LYS HB3 H 1 1.312 0.001 . 2 . . . . . . . . 6601 1 156 . 1 1 15 15 LYS HG2 H 1 1.240 0.003 . 2 . . . . . . . . 6601 1 157 . 1 1 15 15 LYS HG3 H 1 0.977 0.000 . 2 . . . . . . . . 6601 1 158 . 1 1 15 15 LYS HD2 H 1 1.555 0.002 . 1 . . . . . . . . 6601 1 159 . 1 1 15 15 LYS HD3 H 1 1.555 0.002 . 1 . . . . . . . . 6601 1 160 . 1 1 15 15 LYS HE2 H 1 2.986 0.000 . 2 . . . . . . . . 6601 1 161 . 1 1 15 15 LYS HE3 H 1 2.915 0.000 . 2 . . . . . . . . 6601 1 162 . 1 1 15 15 LYS C C 13 177.79 0.20 . 1 . . . . . . . . 6601 1 163 . 1 1 15 15 LYS CA C 13 59.031 0.114 . 1 . . . . . . . . 6601 1 164 . 1 1 15 15 LYS CB C 13 32.784 0.125 . 1 . . . . . . . . 6601 1 165 . 1 1 15 15 LYS CG C 13 25.124 0.157 . 1 . . . . . . . . 6601 1 166 . 1 1 15 15 LYS CD C 13 29.776 0.067 . 1 . . . . . . . . 6601 1 167 . 1 1 15 15 LYS CE C 13 42.117 0.000 . 1 . . . . . . . . 6601 1 168 . 1 1 15 15 LYS N N 15 123.048 0.025 . 1 . . . . . . . . 6601 1 169 . 1 1 16 16 LYS H H 1 8.226 0.008 . 1 . . . . . . . . 6601 1 170 . 1 1 16 16 LYS HA H 1 4.006 0.004 . 1 . . . . . . . . 6601 1 171 . 1 1 16 16 LYS HB2 H 1 1.835 0.000 . 2 . . . . . . . . 6601 1 172 . 1 1 16 16 LYS HB3 H 1 1.739 0.002 . 2 . . . . . . . . 6601 1 173 . 1 1 16 16 LYS HG2 H 1 1.450 0.000 . 2 . . . . . . . . 6601 1 174 . 1 1 16 16 LYS HG3 H 1 1.381 0.004 . 2 . . . . . . . . 6601 1 175 . 1 1 16 16 LYS HD2 H 1 1.659 0.003 . 1 . . . . . . . . 6601 1 176 . 1 1 16 16 LYS HD3 H 1 1.659 0.003 . 1 . . . . . . . . 6601 1 177 . 1 1 16 16 LYS HE2 H 1 2.972 0.000 . 1 . . . . . . . . 6601 1 178 . 1 1 16 16 LYS HE3 H 1 2.972 0.000 . 1 . . . . . . . . 6601 1 179 . 1 1 16 16 LYS C C 13 179.76 0.20 . 1 . . . . . . . . 6601 1 180 . 1 1 16 16 LYS CA C 13 59.565 0.120 . 1 . . . . . . . . 6601 1 181 . 1 1 16 16 LYS CB C 13 31.916 0.170 . 1 . . . . . . . . 6601 1 182 . 1 1 16 16 LYS CG C 13 24.789 0.127 . 1 . . . . . . . . 6601 1 183 . 1 1 16 16 LYS CD C 13 29.327 0.078 . 1 . . . . . . . . 6601 1 184 . 1 1 16 16 LYS CE C 13 42.133 0.000 . 1 . . . . . . . . 6601 1 185 . 1 1 16 16 LYS N N 15 118.808 0.044 . 1 . . . . . . . . 6601 1 186 . 1 1 17 17 THR H H 1 8.206 0.008 . 1 . . . . . . . . 6601 1 187 . 1 1 17 17 THR HA H 1 3.877 0.002 . 1 . . . . . . . . 6601 1 188 . 1 1 17 17 THR HB H 1 4.005 0.002 . 1 . . . . . . . . 6601 1 189 . 1 1 17 17 THR HG21 H 1 1.346 0.007 . 1 . . . . . . . . 6601 1 190 . 1 1 17 17 THR HG22 H 1 1.346 0.007 . 1 . . . . . . . . 6601 1 191 . 1 1 17 17 THR HG23 H 1 1.346 0.007 . 1 . . . . . . . . 6601 1 192 . 1 1 17 17 THR C C 13 175.82 0.20 . 1 . . . . . . . . 6601 1 193 . 1 1 17 17 THR CA C 13 66.884 0.073 . 1 . . . . . . . . 6601 1 194 . 1 1 17 17 THR CB C 13 67.734 0.000 . 1 . . . . . . . . 6601 1 195 . 1 1 17 17 THR CG2 C 13 22.310 0.137 . 1 . . . . . . . . 6601 1 196 . 1 1 17 17 THR N N 15 117.814 0.041 . 1 . . . . . . . . 6601 1 197 . 1 1 18 18 ALA H H 1 7.621 0.008 . 1 . . . . . . . . 6601 1 198 . 1 1 18 18 ALA HA H 1 3.590 0.004 . 1 . . . . . . . . 6601 1 199 . 1 1 18 18 ALA HB1 H 1 1.132 0.006 . 1 . . . . . . . . 6601 1 200 . 1 1 18 18 ALA HB2 H 1 1.132 0.006 . 1 . . . . . . . . 6601 1 201 . 1 1 18 18 ALA HB3 H 1 1.132 0.006 . 1 . . . . . . . . 6601 1 202 . 1 1 18 18 ALA C C 13 178.60 0.20 . 1 . . . . . . . . 6601 1 203 . 1 1 18 18 ALA CA C 13 55.794 0.094 . 1 . . . . . . . . 6601 1 204 . 1 1 18 18 ALA CB C 13 17.312 0.165 . 1 . . . . . . . . 6601 1 205 . 1 1 18 18 ALA N N 15 124.323 0.029 . 1 . . . . . . . . 6601 1 206 . 1 1 19 19 GLU H H 1 8.348 0.010 . 1 . . . . . . . . 6601 1 207 . 1 1 19 19 GLU HA H 1 3.994 0.007 . 1 . . . . . . . . 6601 1 208 . 1 1 19 19 GLU HB2 H 1 2.147 0.003 . 2 . . . . . . . . 6601 1 209 . 1 1 19 19 GLU HB3 H 1 1.948 0.004 . 2 . . . . . . . . 6601 1 210 . 1 1 19 19 GLU HG2 H 1 2.438 0.006 . 2 . . . . . . . . 6601 1 211 . 1 1 19 19 GLU HG3 H 1 2.169 0.011 . 2 . . . . . . . . 6601 1 212 . 1 1 19 19 GLU C C 13 179.16 0.20 . 1 . . . . . . . . 6601 1 213 . 1 1 19 19 GLU CA C 13 59.448 0.123 . 1 . . . . . . . . 6601 1 214 . 1 1 19 19 GLU CB C 13 29.482 0.159 . 1 . . . . . . . . 6601 1 215 . 1 1 19 19 GLU CG C 13 37.235 0.088 . 1 . . . . . . . . 6601 1 216 . 1 1 19 19 GLU N N 15 116.850 0.032 . 1 . . . . . . . . 6601 1 217 . 1 1 20 20 GLU H H 1 7.686 0.011 . 1 . . . . . . . . 6601 1 218 . 1 1 20 20 GLU HA H 1 4.002 0.005 . 1 . . . . . . . . 6601 1 219 . 1 1 20 20 GLU HB2 H 1 2.213 0.005 . 2 . . . . . . . . 6601 1 220 . 1 1 20 20 GLU HB3 H 1 2.167 0.000 . 2 . . . . . . . . 6601 1 221 . 1 1 20 20 GLU HG2 H 1 2.327 0.000 . 2 . . . . . . . . 6601 1 222 . 1 1 20 20 GLU HG3 H 1 2.154 0.000 . 2 . . . . . . . . 6601 1 223 . 1 1 20 20 GLU C C 13 178.77 0.20 . 1 . . . . . . . . 6601 1 224 . 1 1 20 20 GLU CA C 13 59.604 0.093 . 1 . . . . . . . . 6601 1 225 . 1 1 20 20 GLU CB C 13 29.530 0.143 . 1 . . . . . . . . 6601 1 226 . 1 1 20 20 GLU CG C 13 36.147 0.041 . 1 . . . . . . . . 6601 1 227 . 1 1 20 20 GLU N N 15 122.300 0.057 . 1 . . . . . . . . 6601 1 228 . 1 1 21 21 VAL H H 1 7.851 0.008 . 1 . . . . . . . . 6601 1 229 . 1 1 21 21 VAL HA H 1 2.968 0.004 . 1 . . . . . . . . 6601 1 230 . 1 1 21 21 VAL HB H 1 1.856 0.007 . 1 . . . . . . . . 6601 1 231 . 1 1 21 21 VAL HG11 H 1 0.517 0.005 . 2 . . . . . . . . 6601 1 232 . 1 1 21 21 VAL HG12 H 1 0.517 0.005 . 2 . . . . . . . . 6601 1 233 . 1 1 21 21 VAL HG13 H 1 0.517 0.005 . 2 . . . . . . . . 6601 1 234 . 1 1 21 21 VAL HG21 H 1 -0.021 0.011 . 2 . . . . . . . . 6601 1 235 . 1 1 21 21 VAL HG22 H 1 -0.021 0.011 . 2 . . . . . . . . 6601 1 236 . 1 1 21 21 VAL HG23 H 1 -0.021 0.011 . 2 . . . . . . . . 6601 1 237 . 1 1 21 21 VAL C C 13 177.61 0.20 . 1 . . . . . . . . 6601 1 238 . 1 1 21 21 VAL CA C 13 67.049 0.124 . 1 . . . . . . . . 6601 1 239 . 1 1 21 21 VAL CB C 13 31.056 0.116 . 1 . . . . . . . . 6601 1 240 . 1 1 21 21 VAL CG1 C 13 22.972 0.231 . 2 . . . . . . . . 6601 1 241 . 1 1 21 21 VAL CG2 C 13 21.675 0.065 . 2 . . . . . . . . 6601 1 242 . 1 1 21 21 VAL N N 15 119.951 0.028 . 1 . . . . . . . . 6601 1 243 . 1 1 22 22 GLU H H 1 8.251 0.006 . 1 . . . . . . . . 6601 1 244 . 1 1 22 22 GLU HA H 1 3.909 0.002 . 1 . . . . . . . . 6601 1 245 . 1 1 22 22 GLU HB2 H 1 2.133 0.005 . 1 . . . . . . . . 6601 1 246 . 1 1 22 22 GLU HB3 H 1 2.133 0.005 . 1 . . . . . . . . 6601 1 247 . 1 1 22 22 GLU HG2 H 1 2.492 0.000 . 2 . . . . . . . . 6601 1 248 . 1 1 22 22 GLU HG3 H 1 2.240 0.000 . 2 . . . . . . . . 6601 1 249 . 1 1 22 22 GLU C C 13 178.78 0.20 . 1 . . . . . . . . 6601 1 250 . 1 1 22 22 GLU CA C 13 59.766 0.075 . 1 . . . . . . . . 6601 1 251 . 1 1 22 22 GLU CB C 13 29.325 0.162 . 1 . . . . . . . . 6601 1 252 . 1 1 22 22 GLU CG C 13 34.474 0.163 . 1 . . . . . . . . 6601 1 253 . 1 1 22 22 GLU N N 15 118.364 0.053 . 1 . . . . . . . . 6601 1 254 . 1 1 23 23 LYS H H 1 7.937 0.007 . 1 . . . . . . . . 6601 1 255 . 1 1 23 23 LYS HA H 1 3.911 0.000 . 1 . . . . . . . . 6601 1 256 . 1 1 23 23 LYS HB2 H 1 1.952 0.000 . 2 . . . . . . . . 6601 1 257 . 1 1 23 23 LYS HB3 H 1 1.880 0.000 . 2 . . . . . . . . 6601 1 258 . 1 1 23 23 LYS HG2 H 1 1.650 0.000 . 2 . . . . . . . . 6601 1 259 . 1 1 23 23 LYS HG3 H 1 1.397 0.008 . 2 . . . . . . . . 6601 1 260 . 1 1 23 23 LYS HD2 H 1 1.639 0.000 . 1 . . . . . . . . 6601 1 261 . 1 1 23 23 LYS HD3 H 1 1.639 0.000 . 1 . . . . . . . . 6601 1 262 . 1 1 23 23 LYS HE2 H 1 2.895 0.000 . 1 . . . . . . . . 6601 1 263 . 1 1 23 23 LYS HE3 H 1 2.895 0.000 . 1 . . . . . . . . 6601 1 264 . 1 1 23 23 LYS C C 13 179.63 0.20 . 1 . . . . . . . . 6601 1 265 . 1 1 23 23 LYS CA C 13 60.046 0.081 . 1 . . . . . . . . 6601 1 266 . 1 1 23 23 LYS CB C 13 32.556 0.058 . 1 . . . . . . . . 6601 1 267 . 1 1 23 23 LYS CG C 13 25.755 0.058 . 1 . . . . . . . . 6601 1 268 . 1 1 23 23 LYS CD C 13 29.565 0.000 . 1 . . . . . . . . 6601 1 269 . 1 1 23 23 LYS CE C 13 42.166 0.000 . 1 . . . . . . . . 6601 1 270 . 1 1 23 23 LYS N N 15 118.639 0.056 . 1 . . . . . . . . 6601 1 271 . 1 1 24 24 LYS H H 1 7.664 0.010 . 1 . . . . . . . . 6601 1 272 . 1 1 24 24 LYS HA H 1 3.932 0.010 . 1 . . . . . . . . 6601 1 273 . 1 1 24 24 LYS HB2 H 1 1.857 0.002 . 2 . . . . . . . . 6601 1 274 . 1 1 24 24 LYS HB3 H 1 1.685 0.006 . 2 . . . . . . . . 6601 1 275 . 1 1 24 24 LYS HG2 H 1 1.711 0.001 . 2 . . . . . . . . 6601 1 276 . 1 1 24 24 LYS HG3 H 1 1.277 0.001 . 2 . . . . . . . . 6601 1 277 . 1 1 24 24 LYS HD2 H 1 1.858 0.002 . 2 . . . . . . . . 6601 1 278 . 1 1 24 24 LYS HD3 H 1 1.529 0.001 . 2 . . . . . . . . 6601 1 279 . 1 1 24 24 LYS HE2 H 1 2.993 0.002 . 1 . . . . . . . . 6601 1 280 . 1 1 24 24 LYS HE3 H 1 2.993 0.002 . 1 . . . . . . . . 6601 1 281 . 1 1 24 24 LYS C C 13 179.35 0.20 . 1 . . . . . . . . 6601 1 282 . 1 1 24 24 LYS CA C 13 60.788 0.090 . 1 . . . . . . . . 6601 1 283 . 1 1 24 24 LYS CB C 13 33.231 0.115 . 1 . . . . . . . . 6601 1 284 . 1 1 24 24 LYS CG C 13 27.990 0.072 . 1 . . . . . . . . 6601 1 285 . 1 1 24 24 LYS CD C 13 29.941 0.041 . 1 . . . . . . . . 6601 1 286 . 1 1 24 24 LYS CE C 13 42.645 0.000 . 1 . . . . . . . . 6601 1 287 . 1 1 24 24 LYS N N 15 120.177 0.033 . 1 . . . . . . . . 6601 1 288 . 1 1 25 25 LEU H H 1 8.398 0.005 . 1 . . . . . . . . 6601 1 289 . 1 1 25 25 LEU HA H 1 4.208 0.007 . 1 . . . . . . . . 6601 1 290 . 1 1 25 25 LEU HB2 H 1 2.036 0.001 . 2 . . . . . . . . 6601 1 291 . 1 1 25 25 LEU HB3 H 1 1.547 0.005 . 2 . . . . . . . . 6601 1 292 . 1 1 25 25 LEU HG H 1 1.589 0.004 . 1 . . . . . . . . 6601 1 293 . 1 1 25 25 LEU HD11 H 1 0.899 0.004 . 2 . . . . . . . . 6601 1 294 . 1 1 25 25 LEU HD12 H 1 0.899 0.004 . 2 . . . . . . . . 6601 1 295 . 1 1 25 25 LEU HD13 H 1 0.899 0.004 . 2 . . . . . . . . 6601 1 296 . 1 1 25 25 LEU HD21 H 1 0.974 0.002 . 2 . . . . . . . . 6601 1 297 . 1 1 25 25 LEU HD22 H 1 0.974 0.002 . 2 . . . . . . . . 6601 1 298 . 1 1 25 25 LEU HD23 H 1 0.974 0.002 . 2 . . . . . . . . 6601 1 299 . 1 1 25 25 LEU C C 13 181.99 0.20 . 1 . . . . . . . . 6601 1 300 . 1 1 25 25 LEU CA C 13 57.863 0.127 . 1 . . . . . . . . 6601 1 301 . 1 1 25 25 LEU CB C 13 41.995 0.086 . 1 . . . . . . . . 6601 1 302 . 1 1 25 25 LEU CG C 13 27.223 0.041 . 1 . . . . . . . . 6601 1 303 . 1 1 25 25 LEU CD1 C 13 27.309 0.145 . 2 . . . . . . . . 6601 1 304 . 1 1 25 25 LEU CD2 C 13 25.047 0.162 . 2 . . . . . . . . 6601 1 305 . 1 1 25 25 LEU N N 15 121.882 0.035 . 1 . . . . . . . . 6601 1 306 . 1 1 26 26 LYS H H 1 8.170 0.006 . 1 . . . . . . . . 6601 1 307 . 1 1 26 26 LYS HA H 1 4.122 0.003 . 1 . . . . . . . . 6601 1 308 . 1 1 26 26 LYS HB2 H 1 1.957 0.006 . 1 . . . . . . . . 6601 1 309 . 1 1 26 26 LYS HB3 H 1 1.957 0.006 . 1 . . . . . . . . 6601 1 310 . 1 1 26 26 LYS HG2 H 1 1.675 0.000 . 2 . . . . . . . . 6601 1 311 . 1 1 26 26 LYS HG3 H 1 1.531 0.008 . 2 . . . . . . . . 6601 1 312 . 1 1 26 26 LYS HE2 H 1 2.976 0.000 . 1 . . . . . . . . 6601 1 313 . 1 1 26 26 LYS HE3 H 1 2.976 0.000 . 1 . . . . . . . . 6601 1 314 . 1 1 26 26 LYS C C 13 178.37 0.20 . 1 . . . . . . . . 6601 1 315 . 1 1 26 26 LYS CA C 13 59.238 0.186 . 1 . . . . . . . . 6601 1 316 . 1 1 26 26 LYS CB C 13 32.443 0.112 . 1 . . . . . . . . 6601 1 317 . 1 1 26 26 LYS CG C 13 26.077 0.064 . 1 . . . . . . . . 6601 1 318 . 1 1 26 26 LYS CD C 13 29.149 0.000 . 1 . . . . . . . . 6601 1 319 . 1 1 26 26 LYS CE C 13 42.516 0.000 . 1 . . . . . . . . 6601 1 320 . 1 1 26 26 LYS N N 15 120.923 0.037 . 1 . . . . . . . . 6601 1 321 . 1 1 27 27 LYS H H 1 7.536 0.008 . 1 . . . . . . . . 6601 1 322 . 1 1 27 27 LYS HA H 1 4.355 0.008 . 1 . . . . . . . . 6601 1 323 . 1 1 27 27 LYS HB2 H 1 2.098 0.000 . 2 . . . . . . . . 6601 1 324 . 1 1 27 27 LYS HB3 H 1 2.030 0.001 . 2 . . . . . . . . 6601 1 325 . 1 1 27 27 LYS HG2 H 1 1.644 0.010 . 2 . . . . . . . . 6601 1 326 . 1 1 27 27 LYS HG3 H 1 1.607 0.000 . 2 . . . . . . . . 6601 1 327 . 1 1 27 27 LYS HD2 H 1 1.706 0.000 . 1 . . . . . . . . 6601 1 328 . 1 1 27 27 LYS HD3 H 1 1.706 0.000 . 1 . . . . . . . . 6601 1 329 . 1 1 27 27 LYS C C 13 176.97 0.20 . 1 . . . . . . . . 6601 1 330 . 1 1 27 27 LYS CA C 13 56.700 0.151 . 1 . . . . . . . . 6601 1 331 . 1 1 27 27 LYS CB C 13 32.689 0.126 . 1 . . . . . . . . 6601 1 332 . 1 1 27 27 LYS CG C 13 25.275 0.109 . 1 . . . . . . . . 6601 1 333 . 1 1 27 27 LYS CD C 13 29.418 0.046 . 1 . . . . . . . . 6601 1 334 . 1 1 27 27 LYS CE C 13 42.088 0.000 . 1 . . . . . . . . 6601 1 335 . 1 1 27 27 LYS N N 15 117.761 0.041 . 1 . . . . . . . . 6601 1 336 . 1 1 28 28 GLY H H 1 7.771 0.007 . 1 . . . . . . . . 6601 1 337 . 1 1 28 28 GLY HA2 H 1 4.434 0.001 . 2 . . . . . . . . 6601 1 338 . 1 1 28 28 GLY HA3 H 1 3.717 0.007 . 2 . . . . . . . . 6601 1 339 . 1 1 28 28 GLY C C 13 175.42 0.20 . 1 . . . . . . . . 6601 1 340 . 1 1 28 28 GLY CA C 13 45.384 0.140 . 1 . . . . . . . . 6601 1 341 . 1 1 28 28 GLY N N 15 106.268 0.026 . 1 . . . . . . . . 6601 1 342 . 1 1 29 29 GLU H H 1 7.857 0.008 . 1 . . . . . . . . 6601 1 343 . 1 1 29 29 GLU HA H 1 4.187 0.001 . 1 . . . . . . . . 6601 1 344 . 1 1 29 29 GLU HB2 H 1 2.093 0.006 . 2 . . . . . . . . 6601 1 345 . 1 1 29 29 GLU HB3 H 1 1.571 0.005 . 2 . . . . . . . . 6601 1 346 . 1 1 29 29 GLU HG2 H 1 2.368 0.001 . 2 . . . . . . . . 6601 1 347 . 1 1 29 29 GLU HG3 H 1 2.174 0.011 . 2 . . . . . . . . 6601 1 348 . 1 1 29 29 GLU C C 13 175.62 0.20 . 1 . . . . . . . . 6601 1 349 . 1 1 29 29 GLU CA C 13 58.401 0.152 . 1 . . . . . . . . 6601 1 350 . 1 1 29 29 GLU CB C 13 29.325 0.123 . 1 . . . . . . . . 6601 1 351 . 1 1 29 29 GLU CG C 13 37.801 0.104 . 1 . . . . . . . . 6601 1 352 . 1 1 29 29 GLU N N 15 121.682 0.037 . 1 . . . . . . . . 6601 1 353 . 1 1 30 30 LYS H H 1 9.043 0.007 . 1 . . . . . . . . 6601 1 354 . 1 1 30 30 LYS HA H 1 4.244 0.009 . 1 . . . . . . . . 6601 1 355 . 1 1 30 30 LYS HB2 H 1 1.951 0.000 . 2 . . . . . . . . 6601 1 356 . 1 1 30 30 LYS HB3 H 1 1.909 0.000 . 2 . . . . . . . . 6601 1 357 . 1 1 30 30 LYS HG2 H 1 1.689 0.000 . 2 . . . . . . . . 6601 1 358 . 1 1 30 30 LYS HG3 H 1 1.603 0.004 . 2 . . . . . . . . 6601 1 359 . 1 1 30 30 LYS HD2 H 1 1.784 0.005 . 1 . . . . . . . . 6601 1 360 . 1 1 30 30 LYS HD3 H 1 1.784 0.005 . 1 . . . . . . . . 6601 1 361 . 1 1 30 30 LYS HE2 H 1 3.068 0.000 . 1 . . . . . . . . 6601 1 362 . 1 1 30 30 LYS HE3 H 1 3.068 0.000 . 1 . . . . . . . . 6601 1 363 . 1 1 30 30 LYS C C 13 178.18 0.20 . 1 . . . . . . . . 6601 1 364 . 1 1 30 30 LYS CA C 13 56.641 0.108 . 1 . . . . . . . . 6601 1 365 . 1 1 30 30 LYS CB C 13 32.989 0.060 . 1 . . . . . . . . 6601 1 366 . 1 1 30 30 LYS CG C 13 25.501 0.070 . 1 . . . . . . . . 6601 1 367 . 1 1 30 30 LYS CD C 13 29.115 0.055 . 1 . . . . . . . . 6601 1 368 . 1 1 30 30 LYS CE C 13 42.378 0.000 . 1 . . . . . . . . 6601 1 369 . 1 1 30 30 LYS N N 15 121.383 0.042 . 1 . . . . . . . . 6601 1 370 . 1 1 31 31 PHE H H 1 9.226 0.008 . 1 . . . . . . . . 6601 1 371 . 1 1 31 31 PHE HA H 1 3.619 0.006 . 1 . . . . . . . . 6601 1 372 . 1 1 31 31 PHE HB2 H 1 3.097 0.006 . 1 . . . . . . . . 6601 1 373 . 1 1 31 31 PHE HB3 H 1 3.097 0.006 . 1 . . . . . . . . 6601 1 374 . 1 1 31 31 PHE HD1 H 1 7.042 0.002 . 1 . . . . . . . . 6601 1 375 . 1 1 31 31 PHE HD2 H 1 7.042 0.002 . 1 . . . . . . . . 6601 1 376 . 1 1 31 31 PHE HE1 H 1 6.984 0.001 . 1 . . . . . . . . 6601 1 377 . 1 1 31 31 PHE HE2 H 1 6.984 0.001 . 1 . . . . . . . . 6601 1 378 . 1 1 31 31 PHE HZ H 1 7.136 0.001 . 1 . . . . . . . . 6601 1 379 . 1 1 31 31 PHE C C 13 176.96 0.20 . 1 . . . . . . . . 6601 1 380 . 1 1 31 31 PHE CA C 13 63.080 0.099 . 1 . . . . . . . . 6601 1 381 . 1 1 31 31 PHE CB C 13 40.115 0.102 . 1 . . . . . . . . 6601 1 382 . 1 1 31 31 PHE CD1 C 13 131.673 0.006 . 1 . . . . . . . . 6601 1 383 . 1 1 31 31 PHE CD2 C 13 131.673 0.006 . 1 . . . . . . . . 6601 1 384 . 1 1 31 31 PHE CE1 C 13 130.658 0.003 . 1 . . . . . . . . 6601 1 385 . 1 1 31 31 PHE CE2 C 13 130.658 0.003 . 1 . . . . . . . . 6601 1 386 . 1 1 31 31 PHE CZ C 13 129.683 0.059 . 1 . . . . . . . . 6601 1 387 . 1 1 31 31 PHE N N 15 127.389 0.028 . 1 . . . . . . . . 6601 1 388 . 1 1 32 32 GLU H H 1 10.118 0.008 . 1 . . . . . . . . 6601 1 389 . 1 1 32 32 GLU HA H 1 4.233 0.005 . 1 . . . . . . . . 6601 1 390 . 1 1 32 32 GLU HB2 H 1 2.215 0.001 . 2 . . . . . . . . 6601 1 391 . 1 1 32 32 GLU HB3 H 1 2.135 0.008 . 2 . . . . . . . . 6601 1 392 . 1 1 32 32 GLU HG2 H 1 2.644 0.005 . 1 . . . . . . . . 6601 1 393 . 1 1 32 32 GLU HG3 H 1 2.644 0.005 . 1 . . . . . . . . 6601 1 394 . 1 1 32 32 GLU C C 13 178.77 0.20 . 1 . . . . . . . . 6601 1 395 . 1 1 32 32 GLU CA C 13 60.412 0.177 . 1 . . . . . . . . 6601 1 396 . 1 1 32 32 GLU CB C 13 29.243 0.094 . 1 . . . . . . . . 6601 1 397 . 1 1 32 32 GLU CG C 13 37.159 0.092 . 1 . . . . . . . . 6601 1 398 . 1 1 32 32 GLU N N 15 115.327 0.026 . 1 . . . . . . . . 6601 1 399 . 1 1 33 33 ASP H H 1 6.822 0.008 . 1 . . . . . . . . 6601 1 400 . 1 1 33 33 ASP HA H 1 4.518 0.009 . 1 . . . . . . . . 6601 1 401 . 1 1 33 33 ASP HB2 H 1 2.904 0.000 . 2 . . . . . . . . 6601 1 402 . 1 1 33 33 ASP HB3 H 1 2.817 0.004 . 2 . . . . . . . . 6601 1 403 . 1 1 33 33 ASP C C 13 179.13 0.20 . 1 . . . . . . . . 6601 1 404 . 1 1 33 33 ASP CA C 13 57.194 0.123 . 1 . . . . . . . . 6601 1 405 . 1 1 33 33 ASP CB C 13 40.185 0.080 . 1 . . . . . . . . 6601 1 406 . 1 1 33 33 ASP N N 15 119.606 0.040 . 1 . . . . . . . . 6601 1 407 . 1 1 34 34 LEU H H 1 8.130 0.007 . 1 . . . . . . . . 6601 1 408 . 1 1 34 34 LEU HA H 1 4.294 0.010 . 1 . . . . . . . . 6601 1 409 . 1 1 34 34 LEU HB2 H 1 1.710 0.001 . 2 . . . . . . . . 6601 1 410 . 1 1 34 34 LEU HB3 H 1 1.030 0.002 . 2 . . . . . . . . 6601 1 411 . 1 1 34 34 LEU HG H 1 1.719 0.002 . 1 . . . . . . . . 6601 1 412 . 1 1 34 34 LEU HD11 H 1 0.603 0.003 . 2 . . . . . . . . 6601 1 413 . 1 1 34 34 LEU HD12 H 1 0.603 0.003 . 2 . . . . . . . . 6601 1 414 . 1 1 34 34 LEU HD13 H 1 0.603 0.003 . 2 . . . . . . . . 6601 1 415 . 1 1 34 34 LEU HD21 H 1 0.996 0.000 . 2 . . . . . . . . 6601 1 416 . 1 1 34 34 LEU HD22 H 1 0.996 0.000 . 2 . . . . . . . . 6601 1 417 . 1 1 34 34 LEU HD23 H 1 0.996 0.000 . 2 . . . . . . . . 6601 1 418 . 1 1 34 34 LEU C C 13 179.37 0.20 . 1 . . . . . . . . 6601 1 419 . 1 1 34 34 LEU CA C 13 57.418 0.162 . 1 . . . . . . . . 6601 1 420 . 1 1 34 34 LEU CB C 13 42.241 0.095 . 1 . . . . . . . . 6601 1 421 . 1 1 34 34 LEU CG C 13 26.930 0.066 . 1 . . . . . . . . 6601 1 422 . 1 1 34 34 LEU CD1 C 13 27.440 0.226 . 2 . . . . . . . . 6601 1 423 . 1 1 34 34 LEU CD2 C 13 24.027 0.159 . 2 . . . . . . . . 6601 1 424 . 1 1 34 34 LEU N N 15 122.293 0.031 . 1 . . . . . . . . 6601 1 425 . 1 1 35 35 ALA H H 1 8.741 0.008 . 1 . . . . . . . . 6601 1 426 . 1 1 35 35 ALA HA H 1 3.884 0.012 . 1 . . . . . . . . 6601 1 427 . 1 1 35 35 ALA HB1 H 1 1.287 0.012 . 1 . . . . . . . . 6601 1 428 . 1 1 35 35 ALA HB2 H 1 1.287 0.012 . 1 . . . . . . . . 6601 1 429 . 1 1 35 35 ALA HB3 H 1 1.287 0.012 . 1 . . . . . . . . 6601 1 430 . 1 1 35 35 ALA C C 13 179.02 0.20 . 1 . . . . . . . . 6601 1 431 . 1 1 35 35 ALA CA C 13 56.021 0.175 . 1 . . . . . . . . 6601 1 432 . 1 1 35 35 ALA CB C 13 17.269 0.186 . 1 . . . . . . . . 6601 1 433 . 1 1 35 35 ALA N N 15 122.829 0.035 . 1 . . . . . . . . 6601 1 434 . 1 1 36 36 LYS H H 1 7.244 0.007 . 1 . . . . . . . . 6601 1 435 . 1 1 36 36 LYS HA H 1 3.908 0.001 . 1 . . . . . . . . 6601 1 436 . 1 1 36 36 LYS HB2 H 1 1.942 0.000 . 1 . . . . . . . . 6601 1 437 . 1 1 36 36 LYS HB3 H 1 1.942 0.000 . 1 . . . . . . . . 6601 1 438 . 1 1 36 36 LYS HG2 H 1 1.679 0.000 . 2 . . . . . . . . 6601 1 439 . 1 1 36 36 LYS HG3 H 1 1.545 0.000 . 2 . . . . . . . . 6601 1 440 . 1 1 36 36 LYS HD2 H 1 1.746 0.000 . 1 . . . . . . . . 6601 1 441 . 1 1 36 36 LYS HD3 H 1 1.746 0.000 . 1 . . . . . . . . 6601 1 442 . 1 1 36 36 LYS HE2 H 1 2.967 0.000 . 1 . . . . . . . . 6601 1 443 . 1 1 36 36 LYS HE3 H 1 2.967 0.000 . 1 . . . . . . . . 6601 1 444 . 1 1 36 36 LYS C C 13 178.77 0.20 . 1 . . . . . . . . 6601 1 445 . 1 1 36 36 LYS CA C 13 59.633 0.098 . 1 . . . . . . . . 6601 1 446 . 1 1 36 36 LYS CB C 13 32.668 0.060 . 1 . . . . . . . . 6601 1 447 . 1 1 36 36 LYS CG C 13 25.873 0.051 . 1 . . . . . . . . 6601 1 448 . 1 1 36 36 LYS CD C 13 29.873 0.068 . 1 . . . . . . . . 6601 1 449 . 1 1 36 36 LYS CE C 13 42.475 0.000 . 1 . . . . . . . . 6601 1 450 . 1 1 36 36 LYS N N 15 116.678 0.037 . 1 . . . . . . . . 6601 1 451 . 1 1 37 37 GLU H H 1 7.702 0.007 . 1 . . . . . . . . 6601 1 452 . 1 1 37 37 GLU HA H 1 3.935 0.011 . 1 . . . . . . . . 6601 1 453 . 1 1 37 37 GLU HB2 H 1 1.946 0.000 . 2 . . . . . . . . 6601 1 454 . 1 1 37 37 GLU HB3 H 1 1.847 0.006 . 2 . . . . . . . . 6601 1 455 . 1 1 37 37 GLU HG2 H 1 1.922 0.000 . 2 . . . . . . . . 6601 1 456 . 1 1 37 37 GLU HG3 H 1 1.336 0.001 . 2 . . . . . . . . 6601 1 457 . 1 1 37 37 GLU C C 13 177.40 0.20 . 1 . . . . . . . . 6601 1 458 . 1 1 37 37 GLU CA C 13 58.839 0.094 . 1 . . . . . . . . 6601 1 459 . 1 1 37 37 GLU CB C 13 31.360 0.069 . 1 . . . . . . . . 6601 1 460 . 1 1 37 37 GLU CG C 13 35.479 0.136 . 1 . . . . . . . . 6601 1 461 . 1 1 37 37 GLU N N 15 118.342 0.031 . 1 . . . . . . . . 6601 1 462 . 1 1 38 38 TYR H H 1 8.575 0.007 . 1 . . . . . . . . 6601 1 463 . 1 1 38 38 TYR HA H 1 4.332 0.011 . 1 . . . . . . . . 6601 1 464 . 1 1 38 38 TYR HB2 H 1 2.576 0.008 . 1 . . . . . . . . 6601 1 465 . 1 1 38 38 TYR HB3 H 1 2.576 0.008 . 1 . . . . . . . . 6601 1 466 . 1 1 38 38 TYR HD1 H 1 7.106 0.002 . 1 . . . . . . . . 6601 1 467 . 1 1 38 38 TYR HD2 H 1 7.106 0.002 . 1 . . . . . . . . 6601 1 468 . 1 1 38 38 TYR HE1 H 1 6.645 0.002 . 1 . . . . . . . . 6601 1 469 . 1 1 38 38 TYR HE2 H 1 6.645 0.002 . 1 . . . . . . . . 6601 1 470 . 1 1 38 38 TYR C C 13 177.01 0.20 . 1 . . . . . . . . 6601 1 471 . 1 1 38 38 TYR CA C 13 60.668 0.087 . 1 . . . . . . . . 6601 1 472 . 1 1 38 38 TYR CB C 13 41.683 0.151 . 1 . . . . . . . . 6601 1 473 . 1 1 38 38 TYR CD1 C 13 132.705 0.001 . 1 . . . . . . . . 6601 1 474 . 1 1 38 38 TYR CD2 C 13 132.705 0.001 . 1 . . . . . . . . 6601 1 475 . 1 1 38 38 TYR CE1 C 13 117.402 0.000 . 1 . . . . . . . . 6601 1 476 . 1 1 38 38 TYR CE2 C 13 117.402 0.000 . 1 . . . . . . . . 6601 1 477 . 1 1 38 38 TYR N N 15 112.393 0.039 . 1 . . . . . . . . 6601 1 478 . 1 1 39 39 SER H H 1 8.322 0.007 . 1 . . . . . . . . 6601 1 479 . 1 1 39 39 SER HA H 1 4.825 0.000 . 1 . . . . . . . . 6601 1 480 . 1 1 39 39 SER HB2 H 1 4.313 0.007 . 2 . . . . . . . . 6601 1 481 . 1 1 39 39 SER HB3 H 1 3.796 0.007 . 2 . . . . . . . . 6601 1 482 . 1 1 39 39 SER C C 13 177.35 0.20 . 1 . . . . . . . . 6601 1 483 . 1 1 39 39 SER CA C 13 57.678 0.096 . 1 . . . . . . . . 6601 1 484 . 1 1 39 39 SER CB C 13 65.040 0.104 . 1 . . . . . . . . 6601 1 485 . 1 1 39 39 SER N N 15 110.430 0.023 . 1 . . . . . . . . 6601 1 486 . 1 1 40 40 THR H H 1 9.187 0.008 . 1 . . . . . . . . 6601 1 487 . 1 1 40 40 THR HA H 1 4.415 0.001 . 1 . . . . . . . . 6601 1 488 . 1 1 40 40 THR HB H 1 4.517 0.007 . 1 . . . . . . . . 6601 1 489 . 1 1 40 40 THR HG21 H 1 1.411 0.005 . 1 . . . . . . . . 6601 1 490 . 1 1 40 40 THR HG22 H 1 1.411 0.005 . 1 . . . . . . . . 6601 1 491 . 1 1 40 40 THR HG23 H 1 1.411 0.005 . 1 . . . . . . . . 6601 1 492 . 1 1 40 40 THR C C 13 175.02 0.20 . 1 . . . . . . . . 6601 1 493 . 1 1 40 40 THR CA C 13 62.036 0.084 . 1 . . . . . . . . 6601 1 494 . 1 1 40 40 THR CB C 13 69.452 0.107 . 1 . . . . . . . . 6601 1 495 . 1 1 40 40 THR CG2 C 13 21.508 0.148 . 1 . . . . . . . . 6601 1 496 . 1 1 40 40 THR N N 15 116.494 0.043 . 1 . . . . . . . . 6601 1 497 . 1 1 41 41 ASP H H 1 7.592 0.008 . 1 . . . . . . . . 6601 1 498 . 1 1 41 41 ASP HA H 1 4.910 0.001 . 1 . . . . . . . . 6601 1 499 . 1 1 41 41 ASP HB2 H 1 2.737 0.001 . 2 . . . . . . . . 6601 1 500 . 1 1 41 41 ASP HB3 H 1 2.329 0.002 . 2 . . . . . . . . 6601 1 501 . 1 1 41 41 ASP C C 13 177.79 0.20 . 1 . . . . . . . . 6601 1 502 . 1 1 41 41 ASP CA C 13 53.305 0.110 . 1 . . . . . . . . 6601 1 503 . 1 1 41 41 ASP CB C 13 44.589 0.098 . 1 . . . . . . . . 6601 1 504 . 1 1 41 41 ASP N N 15 120.139 0.036 . 1 . . . . . . . . 6601 1 505 . 1 1 42 42 SER HA H 1 4.309 0.000 . 1 . . . . . . . . 6601 1 506 . 1 1 42 42 SER HB2 H 1 4.013 0.000 . 1 . . . . . . . . 6601 1 507 . 1 1 42 42 SER HB3 H 1 4.013 0.000 . 1 . . . . . . . . 6601 1 508 . 1 1 42 42 SER C C 13 175.59 0.20 . 1 . . . . . . . . 6601 1 509 . 1 1 42 42 SER CA C 13 61.301 0.008 . 1 . . . . . . . . 6601 1 510 . 1 1 42 42 SER CB C 13 62.594 0.000 . 1 . . . . . . . . 6601 1 511 . 1 1 43 43 SER H H 1 7.597 0.008 . 1 . . . . . . . . 6601 1 512 . 1 1 43 43 SER HA H 1 4.267 0.008 . 1 . . . . . . . . 6601 1 513 . 1 1 43 43 SER HB2 H 1 3.943 0.007 . 1 . . . . . . . . 6601 1 514 . 1 1 43 43 SER HB3 H 1 3.943 0.007 . 1 . . . . . . . . 6601 1 515 . 1 1 43 43 SER C C 13 176.58 0.20 . 1 . . . . . . . . 6601 1 516 . 1 1 43 43 SER CA C 13 60.312 0.136 . 1 . . . . . . . . 6601 1 517 . 1 1 43 43 SER CB C 13 64.340 0.175 . 1 . . . . . . . . 6601 1 518 . 1 1 43 43 SER N N 15 115.455 0.038 . 1 . . . . . . . . 6601 1 519 . 1 1 44 44 ALA H H 1 8.063 0.008 . 1 . . . . . . . . 6601 1 520 . 1 1 44 44 ALA HA H 1 3.842 0.006 . 1 . . . . . . . . 6601 1 521 . 1 1 44 44 ALA HB1 H 1 1.608 0.008 . 1 . . . . . . . . 6601 1 522 . 1 1 44 44 ALA HB2 H 1 1.608 0.008 . 1 . . . . . . . . 6601 1 523 . 1 1 44 44 ALA HB3 H 1 1.608 0.008 . 1 . . . . . . . . 6601 1 524 . 1 1 44 44 ALA C C 13 178.99 0.20 . 1 . . . . . . . . 6601 1 525 . 1 1 44 44 ALA CA C 13 56.498 0.092 . 1 . . . . . . . . 6601 1 526 . 1 1 44 44 ALA CB C 13 19.798 0.138 . 1 . . . . . . . . 6601 1 527 . 1 1 44 44 ALA N N 15 130.344 0.039 . 1 . . . . . . . . 6601 1 528 . 1 1 45 45 SER H H 1 7.917 0.007 . 1 . . . . . . . . 6601 1 529 . 1 1 45 45 SER HA H 1 4.295 0.003 . 1 . . . . . . . . 6601 1 530 . 1 1 45 45 SER HB2 H 1 4.095 0.001 . 2 . . . . . . . . 6601 1 531 . 1 1 45 45 SER HB3 H 1 4.013 0.004 . 2 . . . . . . . . 6601 1 532 . 1 1 45 45 SER C C 13 175.27 0.20 . 1 . . . . . . . . 6601 1 533 . 1 1 45 45 SER CA C 13 60.669 0.086 . 1 . . . . . . . . 6601 1 534 . 1 1 45 45 SER CB C 13 62.882 0.090 . 1 . . . . . . . . 6601 1 535 . 1 1 45 45 SER N N 15 108.774 0.050 . 1 . . . . . . . . 6601 1 536 . 1 1 46 46 LYS H H 1 7.724 0.007 . 1 . . . . . . . . 6601 1 537 . 1 1 46 46 LYS HA H 1 4.786 0.009 . 1 . . . . . . . . 6601 1 538 . 1 1 46 46 LYS HB2 H 1 2.273 0.001 . 2 . . . . . . . . 6601 1 539 . 1 1 46 46 LYS HB3 H 1 1.891 0.000 . 2 . . . . . . . . 6601 1 540 . 1 1 46 46 LYS HG2 H 1 1.537 0.003 . 2 . . . . . . . . 6601 1 541 . 1 1 46 46 LYS HG3 H 1 1.502 0.001 . 2 . . . . . . . . 6601 1 542 . 1 1 46 46 LYS HD2 H 1 1.753 0.000 . 1 . . . . . . . . 6601 1 543 . 1 1 46 46 LYS HD3 H 1 1.753 0.000 . 1 . . . . . . . . 6601 1 544 . 1 1 46 46 LYS HE2 H 1 3.018 0.000 . 1 . . . . . . . . 6601 1 545 . 1 1 46 46 LYS HE3 H 1 3.018 0.000 . 1 . . . . . . . . 6601 1 546 . 1 1 46 46 LYS C C 13 177.82 0.20 . 1 . . . . . . . . 6601 1 547 . 1 1 46 46 LYS CA C 13 55.082 0.135 . 1 . . . . . . . . 6601 1 548 . 1 1 46 46 LYS CB C 13 32.364 0.096 . 1 . . . . . . . . 6601 1 549 . 1 1 46 46 LYS CG C 13 24.887 0.081 . 1 . . . . . . . . 6601 1 550 . 1 1 46 46 LYS CD C 13 29.509 0.000 . 1 . . . . . . . . 6601 1 551 . 1 1 46 46 LYS CE C 13 42.119 0.000 . 1 . . . . . . . . 6601 1 552 . 1 1 46 46 LYS N N 15 121.421 0.030 . 1 . . . . . . . . 6601 1 553 . 1 1 47 47 GLY H H 1 8.337 0.008 . 1 . . . . . . . . 6601 1 554 . 1 1 47 47 GLY HA2 H 1 4.217 0.002 . 2 . . . . . . . . 6601 1 555 . 1 1 47 47 GLY HA3 H 1 4.013 0.005 . 2 . . . . . . . . 6601 1 556 . 1 1 47 47 GLY C C 13 173.94 0.20 . 1 . . . . . . . . 6601 1 557 . 1 1 47 47 GLY CA C 13 47.022 0.144 . 1 . . . . . . . . 6601 1 558 . 1 1 47 47 GLY N N 15 109.719 0.065 . 1 . . . . . . . . 6601 1 559 . 1 1 48 48 GLY H H 1 8.179 0.007 . 1 . . . . . . . . 6601 1 560 . 1 1 48 48 GLY HA2 H 1 4.638 0.001 . 2 . . . . . . . . 6601 1 561 . 1 1 48 48 GLY HA3 H 1 3.824 0.006 . 2 . . . . . . . . 6601 1 562 . 1 1 48 48 GLY C C 13 174.07 0.20 . 1 . . . . . . . . 6601 1 563 . 1 1 48 48 GLY CA C 13 44.968 0.131 . 1 . . . . . . . . 6601 1 564 . 1 1 48 48 GLY N N 15 104.965 0.037 . 1 . . . . . . . . 6601 1 565 . 1 1 49 49 ASP H H 1 6.898 0.009 . 1 . . . . . . . . 6601 1 566 . 1 1 49 49 ASP HA H 1 4.730 0.004 . 1 . . . . . . . . 6601 1 567 . 1 1 49 49 ASP HB2 H 1 2.835 0.007 . 2 . . . . . . . . 6601 1 568 . 1 1 49 49 ASP HB3 H 1 2.729 0.002 . 2 . . . . . . . . 6601 1 569 . 1 1 49 49 ASP C C 13 175.23 0.20 . 1 . . . . . . . . 6601 1 570 . 1 1 49 49 ASP CA C 13 56.245 0.147 . 1 . . . . . . . . 6601 1 571 . 1 1 49 49 ASP CB C 13 42.364 0.084 . 1 . . . . . . . . 6601 1 572 . 1 1 49 49 ASP N N 15 117.897 0.030 . 1 . . . . . . . . 6601 1 573 . 1 1 50 50 LEU H H 1 9.063 0.006 . 1 . . . . . . . . 6601 1 574 . 1 1 50 50 LEU HA H 1 4.425 0.004 . 1 . . . . . . . . 6601 1 575 . 1 1 50 50 LEU HB2 H 1 1.863 0.002 . 2 . . . . . . . . 6601 1 576 . 1 1 50 50 LEU HB3 H 1 1.354 0.002 . 2 . . . . . . . . 6601 1 577 . 1 1 50 50 LEU HG H 1 1.716 0.003 . 1 . . . . . . . . 6601 1 578 . 1 1 50 50 LEU HD11 H 1 0.527 0.005 . 2 . . . . . . . . 6601 1 579 . 1 1 50 50 LEU HD12 H 1 0.527 0.005 . 2 . . . . . . . . 6601 1 580 . 1 1 50 50 LEU HD13 H 1 0.527 0.005 . 2 . . . . . . . . 6601 1 581 . 1 1 50 50 LEU HD21 H 1 0.064 0.004 . 2 . . . . . . . . 6601 1 582 . 1 1 50 50 LEU HD22 H 1 0.064 0.004 . 2 . . . . . . . . 6601 1 583 . 1 1 50 50 LEU HD23 H 1 0.064 0.004 . 2 . . . . . . . . 6601 1 584 . 1 1 50 50 LEU C C 13 178.54 0.20 . 1 . . . . . . . . 6601 1 585 . 1 1 50 50 LEU CA C 13 54.373 0.124 . 1 . . . . . . . . 6601 1 586 . 1 1 50 50 LEU CB C 13 44.090 0.103 . 1 . . . . . . . . 6601 1 587 . 1 1 50 50 LEU CG C 13 26.547 0.020 . 1 . . . . . . . . 6601 1 588 . 1 1 50 50 LEU CD1 C 13 22.559 0.256 . 2 . . . . . . . . 6601 1 589 . 1 1 50 50 LEU CD2 C 13 26.385 0.085 . 2 . . . . . . . . 6601 1 590 . 1 1 50 50 LEU N N 15 126.240 0.033 . 1 . . . . . . . . 6601 1 591 . 1 1 51 51 GLY H H 1 8.357 0.008 . 1 . . . . . . . . 6601 1 592 . 1 1 51 51 GLY HA2 H 1 4.280 0.001 . 2 . . . . . . . . 6601 1 593 . 1 1 51 51 GLY HA3 H 1 3.495 0.006 . 2 . . . . . . . . 6601 1 594 . 1 1 51 51 GLY C C 13 171.30 0.20 . 1 . . . . . . . . 6601 1 595 . 1 1 51 51 GLY CA C 13 45.365 0.148 . 1 . . . . . . . . 6601 1 596 . 1 1 51 51 GLY N N 15 109.795 0.050 . 1 . . . . . . . . 6601 1 597 . 1 1 52 52 TRP H H 1 8.373 0.008 . 1 . . . . . . . . 6601 1 598 . 1 1 52 52 TRP HA H 1 5.296 0.005 . 1 . . . . . . . . 6601 1 599 . 1 1 52 52 TRP HB2 H 1 2.982 0.012 . 2 . . . . . . . . 6601 1 600 . 1 1 52 52 TRP HB3 H 1 2.806 0.008 . 2 . . . . . . . . 6601 1 601 . 1 1 52 52 TRP HD1 H 1 7.232 0.000 . 1 . . . . . . . . 6601 1 602 . 1 1 52 52 TRP HE1 H 1 10.203 0.002 . 1 . . . . . . . . 6601 1 603 . 1 1 52 52 TRP HE3 H 1 6.922 0.001 . 1 . . . . . . . . 6601 1 604 . 1 1 52 52 TRP HZ2 H 1 7.365 0.003 . 1 . . . . . . . . 6601 1 605 . 1 1 52 52 TRP HZ3 H 1 6.872 0.000 . 1 . . . . . . . . 6601 1 606 . 1 1 52 52 TRP HH2 H 1 6.923 0.002 . 1 . . . . . . . . 6601 1 607 . 1 1 52 52 TRP C C 13 179.16 0.20 . 1 . . . . . . . . 6601 1 608 . 1 1 52 52 TRP CA C 13 56.440 0.068 . 1 . . . . . . . . 6601 1 609 . 1 1 52 52 TRP CB C 13 30.666 0.180 . 1 . . . . . . . . 6601 1 610 . 1 1 52 52 TRP CD1 C 13 126.978 0.007 . 1 . . . . . . . . 6601 1 611 . 1 1 52 52 TRP CE3 C 13 119.275 0.000 . 1 . . . . . . . . 6601 1 612 . 1 1 52 52 TRP CZ2 C 13 114.853 0.004 . 1 . . . . . . . . 6601 1 613 . 1 1 52 52 TRP CZ3 C 13 121.589 0.000 . 1 . . . . . . . . 6601 1 614 . 1 1 52 52 TRP CH2 C 13 124.389 0.000 . 1 . . . . . . . . 6601 1 615 . 1 1 52 52 TRP N N 15 118.255 0.042 . 1 . . . . . . . . 6601 1 616 . 1 1 52 52 TRP NE1 N 15 129.765 0.000 . 1 . . . . . . . . 6601 1 617 . 1 1 53 53 PHE H H 1 9.383 0.007 . 1 . . . . . . . . 6601 1 618 . 1 1 53 53 PHE HA H 1 5.193 0.012 . 1 . . . . . . . . 6601 1 619 . 1 1 53 53 PHE HB2 H 1 3.253 0.012 . 2 . . . . . . . . 6601 1 620 . 1 1 53 53 PHE HB3 H 1 3.076 0.008 . 2 . . . . . . . . 6601 1 621 . 1 1 53 53 PHE HD1 H 1 7.296 0.000 . 1 . . . . . . . . 6601 1 622 . 1 1 53 53 PHE HD2 H 1 7.296 0.000 . 1 . . . . . . . . 6601 1 623 . 1 1 53 53 PHE HE1 H 1 7.117 0.004 . 1 . . . . . . . . 6601 1 624 . 1 1 53 53 PHE HE2 H 1 7.117 0.004 . 1 . . . . . . . . 6601 1 625 . 1 1 53 53 PHE HZ H 1 6.737 0.000 . 1 . . . . . . . . 6601 1 626 . 1 1 53 53 PHE C C 13 172.57 0.20 . 1 . . . . . . . . 6601 1 627 . 1 1 53 53 PHE CA C 13 56.384 0.072 . 1 . . . . . . . . 6601 1 628 . 1 1 53 53 PHE CB C 13 41.435 0.143 . 1 . . . . . . . . 6601 1 629 . 1 1 53 53 PHE CD1 C 13 133.910 0.013 . 1 . . . . . . . . 6601 1 630 . 1 1 53 53 PHE CD2 C 13 133.910 0.013 . 1 . . . . . . . . 6601 1 631 . 1 1 53 53 PHE CE1 C 13 129.285 0.010 . 1 . . . . . . . . 6601 1 632 . 1 1 53 53 PHE CE2 C 13 129.285 0.010 . 1 . . . . . . . . 6601 1 633 . 1 1 53 53 PHE CZ C 13 127.431 0.000 . 1 . . . . . . . . 6601 1 634 . 1 1 53 53 PHE N N 15 119.412 0.030 . 1 . . . . . . . . 6601 1 635 . 1 1 54 54 ALA H H 1 8.445 0.008 . 1 . . . . . . . . 6601 1 636 . 1 1 54 54 ALA HA H 1 5.076 0.007 . 1 . . . . . . . . 6601 1 637 . 1 1 54 54 ALA HB1 H 1 1.621 0.003 . 1 . . . . . . . . 6601 1 638 . 1 1 54 54 ALA HB2 H 1 1.621 0.003 . 1 . . . . . . . . 6601 1 639 . 1 1 54 54 ALA HB3 H 1 1.621 0.003 . 1 . . . . . . . . 6601 1 640 . 1 1 54 54 ALA C C 13 177.58 0.20 . 1 . . . . . . . . 6601 1 641 . 1 1 54 54 ALA CA C 13 50.673 0.168 . 1 . . . . . . . . 6601 1 642 . 1 1 54 54 ALA CB C 13 21.672 0.111 . 1 . . . . . . . . 6601 1 643 . 1 1 54 54 ALA N N 15 121.432 0.038 . 1 . . . . . . . . 6601 1 644 . 1 1 55 55 LYS H H 1 8.311 0.008 . 1 . . . . . . . . 6601 1 645 . 1 1 55 55 LYS HA H 1 3.505 0.004 . 1 . . . . . . . . 6601 1 646 . 1 1 55 55 LYS HB2 H 1 1.182 0.003 . 2 . . . . . . . . 6601 1 647 . 1 1 55 55 LYS HB3 H 1 0.772 0.005 . 2 . . . . . . . . 6601 1 648 . 1 1 55 55 LYS HG2 H 1 0.899 0.005 . 2 . . . . . . . . 6601 1 649 . 1 1 55 55 LYS HG3 H 1 0.657 0.003 . 2 . . . . . . . . 6601 1 650 . 1 1 55 55 LYS HD2 H 1 1.303 0.004 . 1 . . . . . . . . 6601 1 651 . 1 1 55 55 LYS HD3 H 1 1.303 0.004 . 1 . . . . . . . . 6601 1 652 . 1 1 55 55 LYS HE2 H 1 2.706 0.005 . 1 . . . . . . . . 6601 1 653 . 1 1 55 55 LYS HE3 H 1 2.706 0.005 . 1 . . . . . . . . 6601 1 654 . 1 1 55 55 LYS C C 13 176.41 0.20 . 1 . . . . . . . . 6601 1 655 . 1 1 55 55 LYS CA C 13 59.561 0.088 . 1 . . . . . . . . 6601 1 656 . 1 1 55 55 LYS CB C 13 32.479 0.091 . 1 . . . . . . . . 6601 1 657 . 1 1 55 55 LYS CG C 13 24.895 0.104 . 1 . . . . . . . . 6601 1 658 . 1 1 55 55 LYS CD C 13 29.603 0.113 . 1 . . . . . . . . 6601 1 659 . 1 1 55 55 LYS CE C 13 42.034 0.007 . 1 . . . . . . . . 6601 1 660 . 1 1 55 55 LYS N N 15 120.375 0.043 . 1 . . . . . . . . 6601 1 661 . 1 1 56 56 GLU H H 1 7.751 0.009 . 1 . . . . . . . . 6601 1 662 . 1 1 56 56 GLU HA H 1 4.668 0.009 . 1 . . . . . . . . 6601 1 663 . 1 1 56 56 GLU HB2 H 1 2.008 0.001 . 2 . . . . . . . . 6601 1 664 . 1 1 56 56 GLU HB3 H 1 1.891 0.001 . 2 . . . . . . . . 6601 1 665 . 1 1 56 56 GLU HG2 H 1 2.196 0.000 . 2 . . . . . . . . 6601 1 666 . 1 1 56 56 GLU HG3 H 1 2.098 0.002 . 2 . . . . . . . . 6601 1 667 . 1 1 56 56 GLU C C 13 176.79 0.20 . 1 . . . . . . . . 6601 1 668 . 1 1 56 56 GLU CA C 13 55.286 0.092 . 1 . . . . . . . . 6601 1 669 . 1 1 56 56 GLU CB C 13 31.491 0.086 . 1 . . . . . . . . 6601 1 670 . 1 1 56 56 GLU CG C 13 36.409 0.113 . 1 . . . . . . . . 6601 1 671 . 1 1 56 56 GLU N N 15 115.291 0.039 . 1 . . . . . . . . 6601 1 672 . 1 1 57 57 GLY H H 1 8.557 0.007 . 1 . . . . . . . . 6601 1 673 . 1 1 57 57 GLY HA2 H 1 4.121 0.008 . 2 . . . . . . . . 6601 1 674 . 1 1 57 57 GLY HA3 H 1 3.915 0.007 . 2 . . . . . . . . 6601 1 675 . 1 1 57 57 GLY C C 13 173.86 0.20 . 1 . . . . . . . . 6601 1 676 . 1 1 57 57 GLY CA C 13 46.427 0.119 . 1 . . . . . . . . 6601 1 677 . 1 1 57 57 GLY N N 15 109.281 0.048 . 1 . . . . . . . . 6601 1 678 . 1 1 58 58 GLN H H 1 8.370 0.008 . 1 . . . . . . . . 6601 1 679 . 1 1 58 58 GLN HA H 1 4.520 0.011 . 1 . . . . . . . . 6601 1 680 . 1 1 58 58 GLN HB2 H 1 2.079 0.007 . 1 . . . . . . . . 6601 1 681 . 1 1 58 58 GLN HB3 H 1 2.079 0.007 . 1 . . . . . . . . 6601 1 682 . 1 1 58 58 GLN HG2 H 1 2.464 0.000 . 2 . . . . . . . . 6601 1 683 . 1 1 58 58 GLN HG3 H 1 2.398 0.004 . 2 . . . . . . . . 6601 1 684 . 1 1 58 58 GLN HE21 H 1 7.741 0.000 . 2 . . . . . . . . 6601 1 685 . 1 1 58 58 GLN HE22 H 1 7.739 0.000 . 2 . . . . . . . . 6601 1 686 . 1 1 58 58 GLN C C 13 175.62 0.20 . 1 . . . . . . . . 6601 1 687 . 1 1 58 58 GLN CA C 13 57.287 0.195 . 1 . . . . . . . . 6601 1 688 . 1 1 58 58 GLN CB C 13 31.424 0.112 . 1 . . . . . . . . 6601 1 689 . 1 1 58 58 GLN CG C 13 34.527 0.108 . 1 . . . . . . . . 6601 1 690 . 1 1 58 58 GLN N N 15 120.071 0.063 . 1 . . . . . . . . 6601 1 691 . 1 1 58 58 GLN NE2 N 15 112.105 0.016 . 1 . . . . . . . . 6601 1 692 . 1 1 59 59 MET H H 1 8.573 0.007 . 1 . . . . . . . . 6601 1 693 . 1 1 59 59 MET HA H 1 4.515 0.007 . 1 . . . . . . . . 6601 1 694 . 1 1 59 59 MET HB2 H 1 1.882 0.011 . 2 . . . . . . . . 6601 1 695 . 1 1 59 59 MET HB3 H 1 1.719 0.012 . 2 . . . . . . . . 6601 1 696 . 1 1 59 59 MET HG2 H 1 1.995 0.000 . 2 . . . . . . . . 6601 1 697 . 1 1 59 59 MET HG3 H 1 1.661 0.000 . 2 . . . . . . . . 6601 1 698 . 1 1 59 59 MET HE1 H 1 1.220 0.000 . 1 . . . . . . . . 6601 1 699 . 1 1 59 59 MET HE2 H 1 1.220 0.000 . 1 . . . . . . . . 6601 1 700 . 1 1 59 59 MET HE3 H 1 1.220 0.000 . 1 . . . . . . . . 6601 1 701 . 1 1 59 59 MET C C 13 175.82 0.20 . 1 . . . . . . . . 6601 1 702 . 1 1 59 59 MET CA C 13 53.295 0.100 . 1 . . . . . . . . 6601 1 703 . 1 1 59 59 MET CB C 13 33.691 0.076 . 1 . . . . . . . . 6601 1 704 . 1 1 59 59 MET CG C 13 32.719 0.000 . 1 . . . . . . . . 6601 1 705 . 1 1 59 59 MET CE C 13 17.402 0.000 . 1 . . . . . . . . 6601 1 706 . 1 1 59 59 MET N N 15 118.288 0.041 . 1 . . . . . . . . 6601 1 707 . 1 1 60 60 ASP H H 1 8.556 0.011 . 1 . . . . . . . . 6601 1 708 . 1 1 60 60 ASP HA H 1 4.473 0.005 . 1 . . . . . . . . 6601 1 709 . 1 1 60 60 ASP HB2 H 1 2.961 0.005 . 2 . . . . . . . . 6601 1 710 . 1 1 60 60 ASP HB3 H 1 2.609 0.004 . 2 . . . . . . . . 6601 1 711 . 1 1 60 60 ASP C C 13 177.17 0.20 . 1 . . . . . . . . 6601 1 712 . 1 1 60 60 ASP CA C 13 55.450 0.149 . 1 . . . . . . . . 6601 1 713 . 1 1 60 60 ASP CB C 13 43.714 0.177 . 1 . . . . . . . . 6601 1 714 . 1 1 60 60 ASP N N 15 122.475 0.031 . 1 . . . . . . . . 6601 1 715 . 1 1 61 61 GLU H H 1 9.155 0.007 . 1 . . . . . . . . 6601 1 716 . 1 1 61 61 GLU HA H 1 4.305 0.010 . 1 . . . . . . . . 6601 1 717 . 1 1 61 61 GLU HB2 H 1 2.184 0.001 . 2 . . . . . . . . 6601 1 718 . 1 1 61 61 GLU HB3 H 1 2.112 0.001 . 2 . . . . . . . . 6601 1 719 . 1 1 61 61 GLU HG2 H 1 2.435 0.034 . 2 . . . . . . . . 6601 1 720 . 1 1 61 61 GLU HG3 H 1 2.363 0.000 . 2 . . . . . . . . 6601 1 721 . 1 1 61 61 GLU C C 13 177.98 0.20 . 1 . . . . . . . . 6601 1 722 . 1 1 61 61 GLU CA C 13 60.047 0.167 . 1 . . . . . . . . 6601 1 723 . 1 1 61 61 GLU CB C 13 30.300 0.086 . 1 . . . . . . . . 6601 1 724 . 1 1 61 61 GLU CG C 13 36.680 0.067 . 1 . . . . . . . . 6601 1 725 . 1 1 61 61 GLU N N 15 127.635 0.022 . 1 . . . . . . . . 6601 1 726 . 1 1 62 62 THR H H 1 8.420 0.008 . 1 . . . . . . . . 6601 1 727 . 1 1 62 62 THR HA H 1 3.898 0.006 . 1 . . . . . . . . 6601 1 728 . 1 1 62 62 THR HB H 1 4.497 0.007 . 1 . . . . . . . . 6601 1 729 . 1 1 62 62 THR HG21 H 1 1.217 0.007 . 1 . . . . . . . . 6601 1 730 . 1 1 62 62 THR HG22 H 1 1.217 0.007 . 1 . . . . . . . . 6601 1 731 . 1 1 62 62 THR HG23 H 1 1.217 0.007 . 1 . . . . . . . . 6601 1 732 . 1 1 62 62 THR C C 13 177.16 0.20 . 1 . . . . . . . . 6601 1 733 . 1 1 62 62 THR CA C 13 67.065 0.092 . 1 . . . . . . . . 6601 1 734 . 1 1 62 62 THR CB C 13 67.943 0.011 . 1 . . . . . . . . 6601 1 735 . 1 1 62 62 THR CG2 C 13 22.119 0.143 . 1 . . . . . . . . 6601 1 736 . 1 1 62 62 THR N N 15 118.535 0.038 . 1 . . . . . . . . 6601 1 737 . 1 1 63 63 PHE H H 1 8.494 0.006 . 1 . . . . . . . . 6601 1 738 . 1 1 63 63 PHE HA H 1 3.539 0.008 . 1 . . . . . . . . 6601 1 739 . 1 1 63 63 PHE HB2 H 1 3.336 0.006 . 2 . . . . . . . . 6601 1 740 . 1 1 63 63 PHE HB3 H 1 2.556 0.005 . 2 . . . . . . . . 6601 1 741 . 1 1 63 63 PHE HD1 H 1 6.146 0.003 . 1 . . . . . . . . 6601 1 742 . 1 1 63 63 PHE HD2 H 1 6.146 0.003 . 1 . . . . . . . . 6601 1 743 . 1 1 63 63 PHE HE1 H 1 6.830 0.002 . 1 . . . . . . . . 6601 1 744 . 1 1 63 63 PHE HE2 H 1 6.830 0.002 . 1 . . . . . . . . 6601 1 745 . 1 1 63 63 PHE HZ H 1 6.550 0.005 . 1 . . . . . . . . 6601 1 746 . 1 1 63 63 PHE C C 13 176.20 0.20 . 1 . . . . . . . . 6601 1 747 . 1 1 63 63 PHE CA C 13 62.136 0.184 . 1 . . . . . . . . 6601 1 748 . 1 1 63 63 PHE CB C 13 40.134 0.096 . 1 . . . . . . . . 6601 1 749 . 1 1 63 63 PHE CD1 C 13 130.560 0.002 . 1 . . . . . . . . 6601 1 750 . 1 1 63 63 PHE CD2 C 13 130.560 0.002 . 1 . . . . . . . . 6601 1 751 . 1 1 63 63 PHE CE1 C 13 130.520 0.008 . 1 . . . . . . . . 6601 1 752 . 1 1 63 63 PHE CE2 C 13 130.520 0.008 . 1 . . . . . . . . 6601 1 753 . 1 1 63 63 PHE CZ C 13 128.581 0.000 . 1 . . . . . . . . 6601 1 754 . 1 1 63 63 PHE N N 15 122.913 0.040 . 1 . . . . . . . . 6601 1 755 . 1 1 64 64 SER H H 1 9.149 0.008 . 1 . . . . . . . . 6601 1 756 . 1 1 64 64 SER HA H 1 4.103 0.003 . 1 . . . . . . . . 6601 1 757 . 1 1 64 64 SER HB2 H 1 4.213 0.004 . 1 . . . . . . . . 6601 1 758 . 1 1 64 64 SER HB3 H 1 4.213 0.004 . 1 . . . . . . . . 6601 1 759 . 1 1 64 64 SER HG H 1 5.136 0.000 . 1 . . . . . . . . 6601 1 760 . 1 1 64 64 SER C C 13 176.44 0.20 . 1 . . . . . . . . 6601 1 761 . 1 1 64 64 SER CA C 13 62.943 0.165 . 1 . . . . . . . . 6601 1 762 . 1 1 64 64 SER CB C 13 63.393 0.221 . 1 . . . . . . . . 6601 1 763 . 1 1 64 64 SER N N 15 114.539 0.036 . 1 . . . . . . . . 6601 1 764 . 1 1 65 65 LYS H H 1 8.420 0.007 . 1 . . . . . . . . 6601 1 765 . 1 1 65 65 LYS HA H 1 4.000 0.007 . 1 . . . . . . . . 6601 1 766 . 1 1 65 65 LYS HB2 H 1 1.951 0.002 . 2 . . . . . . . . 6601 1 767 . 1 1 65 65 LYS HB3 H 1 1.848 0.007 . 2 . . . . . . . . 6601 1 768 . 1 1 65 65 LYS HG2 H 1 1.741 0.003 . 2 . . . . . . . . 6601 1 769 . 1 1 65 65 LYS HG3 H 1 1.413 0.002 . 2 . . . . . . . . 6601 1 770 . 1 1 65 65 LYS HD2 H 1 1.708 0.000 . 1 . . . . . . . . 6601 1 771 . 1 1 65 65 LYS HD3 H 1 1.708 0.000 . 1 . . . . . . . . 6601 1 772 . 1 1 65 65 LYS HE2 H 1 2.970 0.000 . 1 . . . . . . . . 6601 1 773 . 1 1 65 65 LYS HE3 H 1 2.970 0.000 . 1 . . . . . . . . 6601 1 774 . 1 1 65 65 LYS C C 13 179.18 0.20 . 1 . . . . . . . . 6601 1 775 . 1 1 65 65 LYS CA C 13 60.143 0.071 . 1 . . . . . . . . 6601 1 776 . 1 1 65 65 LYS CB C 13 32.652 0.098 . 1 . . . . . . . . 6601 1 777 . 1 1 65 65 LYS CG C 13 26.309 0.091 . 1 . . . . . . . . 6601 1 778 . 1 1 65 65 LYS CD C 13 29.635 0.000 . 1 . . . . . . . . 6601 1 779 . 1 1 65 65 LYS CE C 13 42.200 0.000 . 1 . . . . . . . . 6601 1 780 . 1 1 65 65 LYS N N 15 120.663 0.046 . 1 . . . . . . . . 6601 1 781 . 1 1 66 66 ALA H H 1 7.202 0.008 . 1 . . . . . . . . 6601 1 782 . 1 1 66 66 ALA HA H 1 4.070 0.003 . 1 . . . . . . . . 6601 1 783 . 1 1 66 66 ALA HB1 H 1 1.352 0.006 . 1 . . . . . . . . 6601 1 784 . 1 1 66 66 ALA HB2 H 1 1.352 0.006 . 1 . . . . . . . . 6601 1 785 . 1 1 66 66 ALA HB3 H 1 1.352 0.006 . 1 . . . . . . . . 6601 1 786 . 1 1 66 66 ALA C C 13 180.14 0.20 . 1 . . . . . . . . 6601 1 787 . 1 1 66 66 ALA CA C 13 54.729 0.105 . 1 . . . . . . . . 6601 1 788 . 1 1 66 66 ALA CB C 13 19.469 0.173 . 1 . . . . . . . . 6601 1 789 . 1 1 66 66 ALA N N 15 119.160 0.025 . 1 . . . . . . . . 6601 1 790 . 1 1 67 67 ALA H H 1 8.360 0.007 . 1 . . . . . . . . 6601 1 791 . 1 1 67 67 ALA HA H 1 3.756 0.004 . 1 . . . . . . . . 6601 1 792 . 1 1 67 67 ALA HB1 H 1 1.241 0.005 . 1 . . . . . . . . 6601 1 793 . 1 1 67 67 ALA HB2 H 1 1.241 0.005 . 1 . . . . . . . . 6601 1 794 . 1 1 67 67 ALA HB3 H 1 1.241 0.005 . 1 . . . . . . . . 6601 1 795 . 1 1 67 67 ALA C C 13 178.45 0.20 . 1 . . . . . . . . 6601 1 796 . 1 1 67 67 ALA CA C 13 54.700 0.116 . 1 . . . . . . . . 6601 1 797 . 1 1 67 67 ALA CB C 13 18.646 0.121 . 1 . . . . . . . . 6601 1 798 . 1 1 67 67 ALA N N 15 119.826 0.042 . 1 . . . . . . . . 6601 1 799 . 1 1 68 68 PHE H H 1 8.348 0.006 . 1 . . . . . . . . 6601 1 800 . 1 1 68 68 PHE HA H 1 4.012 0.002 . 1 . . . . . . . . 6601 1 801 . 1 1 68 68 PHE HB2 H 1 3.145 0.000 . 2 . . . . . . . . 6601 1 802 . 1 1 68 68 PHE HB3 H 1 3.073 0.003 . 2 . . . . . . . . 6601 1 803 . 1 1 68 68 PHE HD1 H 1 7.624 0.004 . 1 . . . . . . . . 6601 1 804 . 1 1 68 68 PHE HD2 H 1 7.624 0.004 . 1 . . . . . . . . 6601 1 805 . 1 1 68 68 PHE HE1 H 1 7.215 0.006 . 1 . . . . . . . . 6601 1 806 . 1 1 68 68 PHE HE2 H 1 7.215 0.006 . 1 . . . . . . . . 6601 1 807 . 1 1 68 68 PHE HZ H 1 7.441 0.000 . 1 . . . . . . . . 6601 1 808 . 1 1 68 68 PHE C C 13 177.97 0.20 . 1 . . . . . . . . 6601 1 809 . 1 1 68 68 PHE CA C 13 61.195 0.131 . 1 . . . . . . . . 6601 1 810 . 1 1 68 68 PHE CB C 13 39.240 0.149 . 1 . . . . . . . . 6601 1 811 . 1 1 68 68 PHE CD1 C 13 131.327 0.000 . 1 . . . . . . . . 6601 1 812 . 1 1 68 68 PHE CD2 C 13 131.327 0.000 . 1 . . . . . . . . 6601 1 813 . 1 1 68 68 PHE CE1 C 13 131.481 0.000 . 1 . . . . . . . . 6601 1 814 . 1 1 68 68 PHE CE2 C 13 131.481 0.000 . 1 . . . . . . . . 6601 1 815 . 1 1 68 68 PHE CZ C 13 130.362 0.000 . 1 . . . . . . . . 6601 1 816 . 1 1 68 68 PHE N N 15 111.864 0.045 . 1 . . . . . . . . 6601 1 817 . 1 1 69 69 LYS H H 1 7.137 0.007 . 1 . . . . . . . . 6601 1 818 . 1 1 69 69 LYS HA H 1 4.238 0.007 . 1 . . . . . . . . 6601 1 819 . 1 1 69 69 LYS HB2 H 1 1.939 0.001 . 2 . . . . . . . . 6601 1 820 . 1 1 69 69 LYS HB3 H 1 1.883 0.000 . 2 . . . . . . . . 6601 1 821 . 1 1 69 69 LYS HG2 H 1 1.664 0.001 . 2 . . . . . . . . 6601 1 822 . 1 1 69 69 LYS HG3 H 1 1.575 0.000 . 2 . . . . . . . . 6601 1 823 . 1 1 69 69 LYS HD2 H 1 1.711 0.000 . 1 . . . . . . . . 6601 1 824 . 1 1 69 69 LYS HD3 H 1 1.711 0.000 . 1 . . . . . . . . 6601 1 825 . 1 1 69 69 LYS HE2 H 1 2.979 0.000 . 1 . . . . . . . . 6601 1 826 . 1 1 69 69 LYS HE3 H 1 2.979 0.000 . 1 . . . . . . . . 6601 1 827 . 1 1 69 69 LYS C C 13 176.97 0.20 . 1 . . . . . . . . 6601 1 828 . 1 1 69 69 LYS CA C 13 57.304 0.148 . 1 . . . . . . . . 6601 1 829 . 1 1 69 69 LYS CB C 13 33.601 0.066 . 1 . . . . . . . . 6601 1 830 . 1 1 69 69 LYS CG C 13 25.300 0.053 . 1 . . . . . . . . 6601 1 831 . 1 1 69 69 LYS CD C 13 29.582 0.020 . 1 . . . . . . . . 6601 1 832 . 1 1 69 69 LYS CE C 13 42.138 0.000 . 1 . . . . . . . . 6601 1 833 . 1 1 69 69 LYS N N 15 117.524 0.044 . 1 . . . . . . . . 6601 1 834 . 1 1 70 70 LEU H H 1 6.952 0.008 . 1 . . . . . . . . 6601 1 835 . 1 1 70 70 LEU HA H 1 4.161 0.003 . 1 . . . . . . . . 6601 1 836 . 1 1 70 70 LEU HB2 H 1 1.817 0.005 . 2 . . . . . . . . 6601 1 837 . 1 1 70 70 LEU HB3 H 1 1.519 0.002 . 2 . . . . . . . . 6601 1 838 . 1 1 70 70 LEU HG H 1 1.983 0.002 . 1 . . . . . . . . 6601 1 839 . 1 1 70 70 LEU HD11 H 1 0.815 0.009 . 2 . . . . . . . . 6601 1 840 . 1 1 70 70 LEU HD12 H 1 0.815 0.009 . 2 . . . . . . . . 6601 1 841 . 1 1 70 70 LEU HD13 H 1 0.815 0.009 . 2 . . . . . . . . 6601 1 842 . 1 1 70 70 LEU HD21 H 1 0.578 0.003 . 2 . . . . . . . . 6601 1 843 . 1 1 70 70 LEU HD22 H 1 0.578 0.003 . 2 . . . . . . . . 6601 1 844 . 1 1 70 70 LEU HD23 H 1 0.578 0.003 . 2 . . . . . . . . 6601 1 845 . 1 1 70 70 LEU C C 13 177.19 0.20 . 1 . . . . . . . . 6601 1 846 . 1 1 70 70 LEU CA C 13 54.865 0.154 . 1 . . . . . . . . 6601 1 847 . 1 1 70 70 LEU CB C 13 42.676 0.144 . 1 . . . . . . . . 6601 1 848 . 1 1 70 70 LEU CG C 13 26.132 0.049 . 1 . . . . . . . . 6601 1 849 . 1 1 70 70 LEU CD1 C 13 26.568 0.141 . 2 . . . . . . . . 6601 1 850 . 1 1 70 70 LEU CD2 C 13 21.842 0.164 . 2 . . . . . . . . 6601 1 851 . 1 1 70 70 LEU N N 15 119.169 0.031 . 1 . . . . . . . . 6601 1 852 . 1 1 71 71 LYS H H 1 8.784 0.007 . 1 . . . . . . . . 6601 1 853 . 1 1 71 71 LYS HA H 1 4.538 0.003 . 1 . . . . . . . . 6601 1 854 . 1 1 71 71 LYS HB2 H 1 1.837 0.000 . 2 . . . . . . . . 6601 1 855 . 1 1 71 71 LYS HB3 H 1 1.582 0.001 . 2 . . . . . . . . 6601 1 856 . 1 1 71 71 LYS HG2 H 1 1.569 0.001 . 2 . . . . . . . . 6601 1 857 . 1 1 71 71 LYS HG3 H 1 1.507 0.000 . 2 . . . . . . . . 6601 1 858 . 1 1 71 71 LYS HE2 H 1 2.986 0.000 . 1 . . . . . . . . 6601 1 859 . 1 1 71 71 LYS HE3 H 1 2.986 0.000 . 1 . . . . . . . . 6601 1 860 . 1 1 71 71 LYS C C 13 177.47 0.20 . 1 . . . . . . . . 6601 1 861 . 1 1 71 71 LYS CA C 13 54.939 0.198 . 1 . . . . . . . . 6601 1 862 . 1 1 71 71 LYS CB C 13 33.444 0.095 . 1 . . . . . . . . 6601 1 863 . 1 1 71 71 LYS CG C 13 25.362 0.045 . 1 . . . . . . . . 6601 1 864 . 1 1 71 71 LYS CD C 13 28.959 0.000 . 1 . . . . . . . . 6601 1 865 . 1 1 71 71 LYS CE C 13 42.154 0.000 . 1 . . . . . . . . 6601 1 866 . 1 1 71 71 LYS N N 15 121.362 0.042 . 1 . . . . . . . . 6601 1 867 . 1 1 72 72 THR H H 1 8.574 0.006 . 1 . . . . . . . . 6601 1 868 . 1 1 72 72 THR HA H 1 3.201 0.004 . 1 . . . . . . . . 6601 1 869 . 1 1 72 72 THR HB H 1 3.879 0.008 . 1 . . . . . . . . 6601 1 870 . 1 1 72 72 THR HG21 H 1 0.959 0.010 . 1 . . . . . . . . 6601 1 871 . 1 1 72 72 THR HG22 H 1 0.959 0.010 . 1 . . . . . . . . 6601 1 872 . 1 1 72 72 THR HG23 H 1 0.959 0.010 . 1 . . . . . . . . 6601 1 873 . 1 1 72 72 THR C C 13 175.63 0.20 . 1 . . . . . . . . 6601 1 874 . 1 1 72 72 THR CA C 13 66.332 0.185 . 1 . . . . . . . . 6601 1 875 . 1 1 72 72 THR CB C 13 67.643 0.067 . 1 . . . . . . . . 6601 1 876 . 1 1 72 72 THR CG2 C 13 23.292 0.132 . 1 . . . . . . . . 6601 1 877 . 1 1 72 72 THR N N 15 118.311 0.038 . 1 . . . . . . . . 6601 1 878 . 1 1 73 73 GLY H H 1 9.025 0.008 . 1 . . . . . . . . 6601 1 879 . 1 1 73 73 GLY HA2 H 1 4.295 0.011 . 2 . . . . . . . . 6601 1 880 . 1 1 73 73 GLY HA3 H 1 3.483 0.006 . 2 . . . . . . . . 6601 1 881 . 1 1 73 73 GLY C C 13 173.14 0.20 . 1 . . . . . . . . 6601 1 882 . 1 1 73 73 GLY CA C 13 45.388 0.132 . 1 . . . . . . . . 6601 1 883 . 1 1 73 73 GLY N N 15 116.827 0.037 . 1 . . . . . . . . 6601 1 884 . 1 1 74 74 GLU H H 1 8.259 0.007 . 1 . . . . . . . . 6601 1 885 . 1 1 74 74 GLU HA H 1 4.244 0.006 . 1 . . . . . . . . 6601 1 886 . 1 1 74 74 GLU HB2 H 1 2.187 0.002 . 2 . . . . . . . . 6601 1 887 . 1 1 74 74 GLU HB3 H 1 1.998 0.001 . 2 . . . . . . . . 6601 1 888 . 1 1 74 74 GLU HG2 H 1 2.304 0.002 . 2 . . . . . . . . 6601 1 889 . 1 1 74 74 GLU HG3 H 1 2.182 0.000 . 2 . . . . . . . . 6601 1 890 . 1 1 74 74 GLU C C 13 173.86 0.20 . 1 . . . . . . . . 6601 1 891 . 1 1 74 74 GLU CA C 13 56.438 0.068 . 1 . . . . . . . . 6601 1 892 . 1 1 74 74 GLU CB C 13 32.278 0.088 . 1 . . . . . . . . 6601 1 893 . 1 1 74 74 GLU CG C 13 37.149 0.028 . 1 . . . . . . . . 6601 1 894 . 1 1 74 74 GLU N N 15 122.610 0.045 . 1 . . . . . . . . 6601 1 895 . 1 1 75 75 VAL H H 1 7.975 0.010 . 1 . . . . . . . . 6601 1 896 . 1 1 75 75 VAL HA H 1 5.121 0.008 . 1 . . . . . . . . 6601 1 897 . 1 1 75 75 VAL HB H 1 1.935 0.002 . 1 . . . . . . . . 6601 1 898 . 1 1 75 75 VAL HG11 H 1 1.115 0.015 . 2 . . . . . . . . 6601 1 899 . 1 1 75 75 VAL HG12 H 1 1.115 0.015 . 2 . . . . . . . . 6601 1 900 . 1 1 75 75 VAL HG13 H 1 1.115 0.015 . 2 . . . . . . . . 6601 1 901 . 1 1 75 75 VAL HG21 H 1 0.934 0.009 . 2 . . . . . . . . 6601 1 902 . 1 1 75 75 VAL HG22 H 1 0.934 0.009 . 2 . . . . . . . . 6601 1 903 . 1 1 75 75 VAL HG23 H 1 0.934 0.009 . 2 . . . . . . . . 6601 1 904 . 1 1 75 75 VAL C C 13 177.38 0.20 . 1 . . . . . . . . 6601 1 905 . 1 1 75 75 VAL CA C 13 60.046 0.118 . 1 . . . . . . . . 6601 1 906 . 1 1 75 75 VAL CB C 13 33.778 0.186 . 1 . . . . . . . . 6601 1 907 . 1 1 75 75 VAL CG1 C 13 22.708 0.239 . 2 . . . . . . . . 6601 1 908 . 1 1 75 75 VAL CG2 C 13 21.678 0.143 . 2 . . . . . . . . 6601 1 909 . 1 1 75 75 VAL N N 15 120.413 0.036 . 1 . . . . . . . . 6601 1 910 . 1 1 76 76 SER H H 1 9.854 0.009 . 1 . . . . . . . . 6601 1 911 . 1 1 76 76 SER HA H 1 4.371 0.001 . 1 . . . . . . . . 6601 1 912 . 1 1 76 76 SER HB2 H 1 4.537 0.003 . 2 . . . . . . . . 6601 1 913 . 1 1 76 76 SER HB3 H 1 3.818 0.002 . 2 . . . . . . . . 6601 1 914 . 1 1 76 76 SER C C 13 174.97 0.20 . 1 . . . . . . . . 6601 1 915 . 1 1 76 76 SER CA C 13 59.216 0.174 . 1 . . . . . . . . 6601 1 916 . 1 1 76 76 SER CB C 13 66.276 0.109 . 1 . . . . . . . . 6601 1 917 . 1 1 76 76 SER N N 15 124.992 0.051 . 1 . . . . . . . . 6601 1 918 . 1 1 77 77 ASP H H 1 8.078 0.017 . 1 . . . . . . . . 6601 1 919 . 1 1 77 77 ASP HA H 1 4.901 0.000 . 1 . . . . . . . . 6601 1 920 . 1 1 77 77 ASP HB2 H 1 2.816 0.004 . 2 . . . . . . . . 6601 1 921 . 1 1 77 77 ASP HB3 H 1 2.471 0.005 . 2 . . . . . . . . 6601 1 922 . 1 1 77 77 ASP C C 13 174.06 0.20 . 1 . . . . . . . . 6601 1 923 . 1 1 77 77 ASP CA C 13 54.471 0.120 . 1 . . . . . . . . 6601 1 924 . 1 1 77 77 ASP CB C 13 39.369 0.140 . 1 . . . . . . . . 6601 1 925 . 1 1 77 77 ASP N N 15 118.599 0.125 . 1 . . . . . . . . 6601 1 926 . 1 1 78 78 PRO HA H 1 4.665 0.009 . 1 . . . . . . . . 6601 1 927 . 1 1 78 78 PRO HB2 H 1 2.011 0.006 . 2 . . . . . . . . 6601 1 928 . 1 1 78 78 PRO HB3 H 1 1.875 0.009 . 2 . . . . . . . . 6601 1 929 . 1 1 78 78 PRO HG2 H 1 2.074 0.007 . 2 . . . . . . . . 6601 1 930 . 1 1 78 78 PRO HG3 H 1 1.593 0.009 . 2 . . . . . . . . 6601 1 931 . 1 1 78 78 PRO HD2 H 1 3.999 0.002 . 2 . . . . . . . . 6601 1 932 . 1 1 78 78 PRO HD3 H 1 3.539 0.004 . 2 . . . . . . . . 6601 1 933 . 1 1 78 78 PRO C C 13 176.95 0.20 . 1 . . . . . . . . 6601 1 934 . 1 1 78 78 PRO CA C 13 64.026 0.120 . 1 . . . . . . . . 6601 1 935 . 1 1 78 78 PRO CB C 13 31.520 0.063 . 1 . . . . . . . . 6601 1 936 . 1 1 78 78 PRO CG C 13 28.940 0.096 . 1 . . . . . . . . 6601 1 937 . 1 1 78 78 PRO CD C 13 50.276 0.074 . 1 . . . . . . . . 6601 1 938 . 1 1 79 79 VAL H H 1 9.712 0.008 . 1 . . . . . . . . 6601 1 939 . 1 1 79 79 VAL HA H 1 4.290 0.009 . 1 . . . . . . . . 6601 1 940 . 1 1 79 79 VAL HB H 1 2.034 0.003 . 1 . . . . . . . . 6601 1 941 . 1 1 79 79 VAL HG11 H 1 1.003 0.005 . 2 . . . . . . . . 6601 1 942 . 1 1 79 79 VAL HG12 H 1 1.003 0.005 . 2 . . . . . . . . 6601 1 943 . 1 1 79 79 VAL HG13 H 1 1.003 0.005 . 2 . . . . . . . . 6601 1 944 . 1 1 79 79 VAL HG21 H 1 0.769 0.007 . 2 . . . . . . . . 6601 1 945 . 1 1 79 79 VAL HG22 H 1 0.769 0.007 . 2 . . . . . . . . 6601 1 946 . 1 1 79 79 VAL HG23 H 1 0.769 0.007 . 2 . . . . . . . . 6601 1 947 . 1 1 79 79 VAL C C 13 174.83 0.20 . 1 . . . . . . . . 6601 1 948 . 1 1 79 79 VAL CA C 13 61.702 0.158 . 1 . . . . . . . . 6601 1 949 . 1 1 79 79 VAL CB C 13 35.244 0.107 . 1 . . . . . . . . 6601 1 950 . 1 1 79 79 VAL CG1 C 13 20.800 0.189 . 2 . . . . . . . . 6601 1 951 . 1 1 79 79 VAL CG2 C 13 20.748 0.158 . 2 . . . . . . . . 6601 1 952 . 1 1 79 79 VAL N N 15 128.854 0.047 . 1 . . . . . . . . 6601 1 953 . 1 1 80 80 LYS H H 1 8.698 0.010 . 1 . . . . . . . . 6601 1 954 . 1 1 80 80 LYS HA H 1 4.449 0.009 . 1 . . . . . . . . 6601 1 955 . 1 1 80 80 LYS HB2 H 1 1.692 0.002 . 2 . . . . . . . . 6601 1 956 . 1 1 80 80 LYS HB3 H 1 1.315 0.001 . 2 . . . . . . . . 6601 1 957 . 1 1 80 80 LYS HG2 H 1 1.045 0.001 . 2 . . . . . . . . 6601 1 958 . 1 1 80 80 LYS HG3 H 1 0.685 0.002 . 2 . . . . . . . . 6601 1 959 . 1 1 80 80 LYS HD2 H 1 1.544 0.003 . 2 . . . . . . . . 6601 1 960 . 1 1 80 80 LYS HD3 H 1 1.104 0.003 . 2 . . . . . . . . 6601 1 961 . 1 1 80 80 LYS HE2 H 1 2.885 0.000 . 2 . . . . . . . . 6601 1 962 . 1 1 80 80 LYS HE3 H 1 2.858 0.000 . 2 . . . . . . . . 6601 1 963 . 1 1 80 80 LYS C C 13 176.25 0.20 . 1 . . . . . . . . 6601 1 964 . 1 1 80 80 LYS CA C 13 55.883 0.116 . 1 . . . . . . . . 6601 1 965 . 1 1 80 80 LYS CB C 13 33.886 0.115 . 1 . . . . . . . . 6601 1 966 . 1 1 80 80 LYS CG C 13 25.078 0.119 . 1 . . . . . . . . 6601 1 967 . 1 1 80 80 LYS CD C 13 28.853 0.103 . 1 . . . . . . . . 6601 1 968 . 1 1 80 80 LYS CE C 13 42.712 0.115 . 1 . . . . . . . . 6601 1 969 . 1 1 80 80 LYS N N 15 130.314 0.062 . 1 . . . . . . . . 6601 1 970 . 1 1 81 81 THR H H 1 9.272 0.007 . 1 . . . . . . . . 6601 1 971 . 1 1 81 81 THR HB H 1 4.741 0.006 . 1 . . . . . . . . 6601 1 972 . 1 1 81 81 THR HG21 H 1 1.235 0.007 . 1 . . . . . . . . 6601 1 973 . 1 1 81 81 THR HG22 H 1 1.235 0.007 . 1 . . . . . . . . 6601 1 974 . 1 1 81 81 THR HG23 H 1 1.235 0.007 . 1 . . . . . . . . 6601 1 975 . 1 1 81 81 THR C C 13 176.22 0.20 . 1 . . . . . . . . 6601 1 976 . 1 1 81 81 THR CA C 13 60.803 0.078 . 1 . . . . . . . . 6601 1 977 . 1 1 81 81 THR CB C 13 72.879 0.169 . 1 . . . . . . . . 6601 1 978 . 1 1 81 81 THR CG2 C 13 21.259 0.188 . 1 . . . . . . . . 6601 1 979 . 1 1 81 81 THR N N 15 119.269 0.041 . 1 . . . . . . . . 6601 1 980 . 1 1 82 82 GLN H H 1 9.156 0.006 . 1 . . . . . . . . 6601 1 981 . 1 1 82 82 GLN HA H 1 4.158 0.007 . 1 . . . . . . . . 6601 1 982 . 1 1 82 82 GLN HB2 H 1 1.951 0.002 . 2 . . . . . . . . 6601 1 983 . 1 1 82 82 GLN HB3 H 1 1.817 0.001 . 2 . . . . . . . . 6601 1 984 . 1 1 82 82 GLN HG2 H 1 1.814 0.002 . 2 . . . . . . . . 6601 1 985 . 1 1 82 82 GLN HG3 H 1 1.016 0.002 . 2 . . . . . . . . 6601 1 986 . 1 1 82 82 GLN HE21 H 1 7.638 0.000 . 2 . . . . . . . . 6601 1 987 . 1 1 82 82 GLN HE22 H 1 6.862 0.000 . 2 . . . . . . . . 6601 1 988 . 1 1 82 82 GLN C C 13 176.20 0.20 . 1 . . . . . . . . 6601 1 989 . 1 1 82 82 GLN CA C 13 57.634 0.080 . 1 . . . . . . . . 6601 1 990 . 1 1 82 82 GLN CB C 13 28.454 0.110 . 1 . . . . . . . . 6601 1 991 . 1 1 82 82 GLN CG C 13 32.366 0.094 . 1 . . . . . . . . 6601 1 992 . 1 1 82 82 GLN N N 15 117.019 0.039 . 1 . . . . . . . . 6601 1 993 . 1 1 82 82 GLN NE2 N 15 113.285 0.000 . 1 . . . . . . . . 6601 1 994 . 1 1 83 83 TYR H H 1 8.692 0.007 . 1 . . . . . . . . 6601 1 995 . 1 1 83 83 TYR HA H 1 4.455 0.008 . 1 . . . . . . . . 6601 1 996 . 1 1 83 83 TYR HB2 H 1 3.190 0.005 . 2 . . . . . . . . 6601 1 997 . 1 1 83 83 TYR HB3 H 1 2.768 0.003 . 2 . . . . . . . . 6601 1 998 . 1 1 83 83 TYR HD1 H 1 7.280 0.002 . 1 . . . . . . . . 6601 1 999 . 1 1 83 83 TYR HD2 H 1 7.280 0.002 . 1 . . . . . . . . 6601 1 1000 . 1 1 83 83 TYR HE1 H 1 6.874 0.002 . 1 . . . . . . . . 6601 1 1001 . 1 1 83 83 TYR HE2 H 1 6.874 0.002 . 1 . . . . . . . . 6601 1 1002 . 1 1 83 83 TYR C C 13 175.02 0.20 . 1 . . . . . . . . 6601 1 1003 . 1 1 83 83 TYR CA C 13 58.706 0.125 . 1 . . . . . . . . 6601 1 1004 . 1 1 83 83 TYR CB C 13 38.657 0.114 . 1 . . . . . . . . 6601 1 1005 . 1 1 83 83 TYR CD1 C 13 132.564 0.005 . 1 . . . . . . . . 6601 1 1006 . 1 1 83 83 TYR CD2 C 13 132.564 0.005 . 1 . . . . . . . . 6601 1 1007 . 1 1 83 83 TYR CE1 C 13 118.311 0.000 . 1 . . . . . . . . 6601 1 1008 . 1 1 83 83 TYR CE2 C 13 118.311 0.000 . 1 . . . . . . . . 6601 1 1009 . 1 1 83 83 TYR N N 15 118.711 0.034 . 1 . . . . . . . . 6601 1 1010 . 1 1 84 84 GLY H H 1 7.405 0.010 . 1 . . . . . . . . 6601 1 1011 . 1 1 84 84 GLY HA2 H 1 4.340 0.004 . 2 . . . . . . . . 6601 1 1012 . 1 1 84 84 GLY HA3 H 1 3.620 0.008 . 2 . . . . . . . . 6601 1 1013 . 1 1 84 84 GLY C C 13 169.93 0.20 . 1 . . . . . . . . 6601 1 1014 . 1 1 84 84 GLY CA C 13 44.624 0.087 . 1 . . . . . . . . 6601 1 1015 . 1 1 84 84 GLY N N 15 107.496 0.055 . 1 . . . . . . . . 6601 1 1016 . 1 1 85 85 TYR H H 1 8.949 0.007 . 1 . . . . . . . . 6601 1 1017 . 1 1 85 85 TYR HA H 1 5.029 0.008 . 1 . . . . . . . . 6601 1 1018 . 1 1 85 85 TYR HB2 H 1 2.581 0.007 . 2 . . . . . . . . 6601 1 1019 . 1 1 85 85 TYR HB3 H 1 2.189 0.004 . 2 . . . . . . . . 6601 1 1020 . 1 1 85 85 TYR HD1 H 1 6.647 0.004 . 1 . . . . . . . . 6601 1 1021 . 1 1 85 85 TYR HD2 H 1 6.647 0.004 . 1 . . . . . . . . 6601 1 1022 . 1 1 85 85 TYR HE1 H 1 6.862 0.007 . 1 . . . . . . . . 6601 1 1023 . 1 1 85 85 TYR HE2 H 1 6.862 0.007 . 1 . . . . . . . . 6601 1 1024 . 1 1 85 85 TYR C C 13 174.60 0.20 . 1 . . . . . . . . 6601 1 1025 . 1 1 85 85 TYR CA C 13 57.572 0.085 . 1 . . . . . . . . 6601 1 1026 . 1 1 85 85 TYR CB C 13 41.580 0.150 . 1 . . . . . . . . 6601 1 1027 . 1 1 85 85 TYR CD1 C 13 131.671 0.006 . 1 . . . . . . . . 6601 1 1028 . 1 1 85 85 TYR CD2 C 13 131.671 0.006 . 1 . . . . . . . . 6601 1 1029 . 1 1 85 85 TYR CE1 C 13 118.023 0.021 . 1 . . . . . . . . 6601 1 1030 . 1 1 85 85 TYR CE2 C 13 118.023 0.021 . 1 . . . . . . . . 6601 1 1031 . 1 1 85 85 TYR N N 15 119.169 0.024 . 1 . . . . . . . . 6601 1 1032 . 1 1 86 86 HIS H H 1 9.770 0.010 . 1 . . . . . . . . 6601 1 1033 . 1 1 86 86 HIS HA H 1 5.769 0.006 . 1 . . . . . . . . 6601 1 1034 . 1 1 86 86 HIS HB2 H 1 3.218 0.006 . 2 . . . . . . . . 6601 1 1035 . 1 1 86 86 HIS HB3 H 1 3.036 0.003 . 2 . . . . . . . . 6601 1 1036 . 1 1 86 86 HIS HD2 H 1 7.362 0.002 . 1 . . . . . . . . 6601 1 1037 . 1 1 86 86 HIS C C 13 176.24 0.20 . 1 . . . . . . . . 6601 1 1038 . 1 1 86 86 HIS CA C 13 54.078 0.124 . 1 . . . . . . . . 6601 1 1039 . 1 1 86 86 HIS CB C 13 31.344 0.095 . 1 . . . . . . . . 6601 1 1040 . 1 1 86 86 HIS CD2 C 13 131.194 0.010 . 1 . . . . . . . . 6601 1 1041 . 1 1 86 86 HIS CE1 C 13 135.700 0.000 . 1 . . . . . . . . 6601 1 1042 . 1 1 86 86 HIS N N 15 119.659 0.038 . 1 . . . . . . . . 6601 1 1043 . 1 1 87 87 ILE H H 1 9.149 0.012 . 1 . . . . . . . . 6601 1 1044 . 1 1 87 87 ILE HA H 1 4.061 0.003 . 1 . . . . . . . . 6601 1 1045 . 1 1 87 87 ILE HB H 1 1.634 0.002 . 1 . . . . . . . . 6601 1 1046 . 1 1 87 87 ILE HG12 H 1 1.319 0.005 . 2 . . . . . . . . 6601 1 1047 . 1 1 87 87 ILE HG13 H 1 1.015 0.002 . 2 . . . . . . . . 6601 1 1048 . 1 1 87 87 ILE HG21 H 1 0.913 0.003 . 1 . . . . . . . . 6601 1 1049 . 1 1 87 87 ILE HG22 H 1 0.913 0.003 . 1 . . . . . . . . 6601 1 1050 . 1 1 87 87 ILE HG23 H 1 0.913 0.003 . 1 . . . . . . . . 6601 1 1051 . 1 1 87 87 ILE HD11 H 1 0.773 0.002 . 1 . . . . . . . . 6601 1 1052 . 1 1 87 87 ILE HD12 H 1 0.773 0.002 . 1 . . . . . . . . 6601 1 1053 . 1 1 87 87 ILE HD13 H 1 0.773 0.002 . 1 . . . . . . . . 6601 1 1054 . 1 1 87 87 ILE C C 13 175.23 0.20 . 1 . . . . . . . . 6601 1 1055 . 1 1 87 87 ILE CA C 13 62.078 0.096 . 1 . . . . . . . . 6601 1 1056 . 1 1 87 87 ILE CB C 13 39.830 0.114 . 1 . . . . . . . . 6601 1 1057 . 1 1 87 87 ILE CG1 C 13 28.606 0.078 . 1 . . . . . . . . 6601 1 1058 . 1 1 87 87 ILE CG2 C 13 19.340 0.168 . 1 . . . . . . . . 6601 1 1059 . 1 1 87 87 ILE CD1 C 13 14.215 0.101 . 1 . . . . . . . . 6601 1 1060 . 1 1 87 87 ILE N N 15 123.527 0.034 . 1 . . . . . . . . 6601 1 1061 . 1 1 88 88 ILE H H 1 8.767 0.007 . 1 . . . . . . . . 6601 1 1062 . 1 1 88 88 ILE HA H 1 4.785 0.007 . 1 . . . . . . . . 6601 1 1063 . 1 1 88 88 ILE HB H 1 1.404 0.005 . 1 . . . . . . . . 6601 1 1064 . 1 1 88 88 ILE HG12 H 1 1.580 0.002 . 2 . . . . . . . . 6601 1 1065 . 1 1 88 88 ILE HG13 H 1 0.683 0.004 . 2 . . . . . . . . 6601 1 1066 . 1 1 88 88 ILE HG21 H 1 0.617 0.004 . 1 . . . . . . . . 6601 1 1067 . 1 1 88 88 ILE HG22 H 1 0.617 0.004 . 1 . . . . . . . . 6601 1 1068 . 1 1 88 88 ILE HG23 H 1 0.617 0.004 . 1 . . . . . . . . 6601 1 1069 . 1 1 88 88 ILE HD11 H 1 0.074 0.007 . 1 . . . . . . . . 6601 1 1070 . 1 1 88 88 ILE HD12 H 1 0.074 0.007 . 1 . . . . . . . . 6601 1 1071 . 1 1 88 88 ILE HD13 H 1 0.074 0.007 . 1 . . . . . . . . 6601 1 1072 . 1 1 88 88 ILE C C 13 173.33 0.20 . 1 . . . . . . . . 6601 1 1073 . 1 1 88 88 ILE CA C 13 60.857 0.085 . 1 . . . . . . . . 6601 1 1074 . 1 1 88 88 ILE CB C 13 41.498 0.174 . 1 . . . . . . . . 6601 1 1075 . 1 1 88 88 ILE CG1 C 13 27.917 0.087 . 1 . . . . . . . . 6601 1 1076 . 1 1 88 88 ILE CG2 C 13 17.294 0.153 . 1 . . . . . . . . 6601 1 1077 . 1 1 88 88 ILE CD1 C 13 14.669 0.172 . 1 . . . . . . . . 6601 1 1078 . 1 1 88 88 ILE N N 15 128.182 0.050 . 1 . . . . . . . . 6601 1 1079 . 1 1 89 89 LYS H H 1 8.929 0.008 . 1 . . . . . . . . 6601 1 1080 . 1 1 89 89 LYS HA H 1 5.241 0.007 . 1 . . . . . . . . 6601 1 1081 . 1 1 89 89 LYS HB2 H 1 0.725 0.001 . 2 . . . . . . . . 6601 1 1082 . 1 1 89 89 LYS HB3 H 1 0.585 0.001 . 2 . . . . . . . . 6601 1 1083 . 1 1 89 89 LYS HG2 H 1 0.810 0.000 . 2 . . . . . . . . 6601 1 1084 . 1 1 89 89 LYS HG3 H 1 0.425 0.003 . 2 . . . . . . . . 6601 1 1085 . 1 1 89 89 LYS HD2 H 1 0.980 0.001 . 2 . . . . . . . . 6601 1 1086 . 1 1 89 89 LYS HD3 H 1 0.818 0.002 . 2 . . . . . . . . 6601 1 1087 . 1 1 89 89 LYS HE2 H 1 2.512 0.000 . 2 . . . . . . . . 6601 1 1088 . 1 1 89 89 LYS HE3 H 1 2.469 0.000 . 2 . . . . . . . . 6601 1 1089 . 1 1 89 89 LYS C C 13 175.81 0.20 . 1 . . . . . . . . 6601 1 1090 . 1 1 89 89 LYS CA C 13 54.155 0.134 . 1 . . . . . . . . 6601 1 1091 . 1 1 89 89 LYS CB C 13 36.885 0.092 . 1 . . . . . . . . 6601 1 1092 . 1 1 89 89 LYS CG C 13 24.756 0.103 . 1 . . . . . . . . 6601 1 1093 . 1 1 89 89 LYS CD C 13 29.904 0.100 . 1 . . . . . . . . 6601 1 1094 . 1 1 89 89 LYS CE C 13 42.132 0.085 . 1 . . . . . . . . 6601 1 1095 . 1 1 89 89 LYS N N 15 125.983 0.053 . 1 . . . . . . . . 6601 1 1096 . 1 1 90 90 LYS H H 1 7.482 0.007 . 1 . . . . . . . . 6601 1 1097 . 1 1 90 90 LYS HA H 1 4.434 0.004 . 1 . . . . . . . . 6601 1 1098 . 1 1 90 90 LYS HB2 H 1 1.845 0.010 . 2 . . . . . . . . 6601 1 1099 . 1 1 90 90 LYS HB3 H 1 1.585 0.006 . 2 . . . . . . . . 6601 1 1100 . 1 1 90 90 LYS HG2 H 1 1.297 0.001 . 2 . . . . . . . . 6601 1 1101 . 1 1 90 90 LYS HG3 H 1 0.907 0.002 . 2 . . . . . . . . 6601 1 1102 . 1 1 90 90 LYS HD2 H 1 1.382 0.003 . 2 . . . . . . . . 6601 1 1103 . 1 1 90 90 LYS HD3 H 1 1.168 0.003 . 2 . . . . . . . . 6601 1 1104 . 1 1 90 90 LYS HE2 H 1 2.683 0.009 . 1 . . . . . . . . 6601 1 1105 . 1 1 90 90 LYS HE3 H 1 2.683 0.009 . 1 . . . . . . . . 6601 1 1106 . 1 1 90 90 LYS C C 13 176.00 0.20 . 1 . . . . . . . . 6601 1 1107 . 1 1 90 90 LYS CA C 13 56.449 0.063 . 1 . . . . . . . . 6601 1 1108 . 1 1 90 90 LYS CB C 13 33.517 0.125 . 1 . . . . . . . . 6601 1 1109 . 1 1 90 90 LYS CG C 13 25.871 0.120 . 1 . . . . . . . . 6601 1 1110 . 1 1 90 90 LYS CD C 13 30.342 0.070 . 1 . . . . . . . . 6601 1 1111 . 1 1 90 90 LYS CE C 13 42.296 0.000 . 1 . . . . . . . . 6601 1 1112 . 1 1 90 90 LYS N N 15 128.320 0.042 . 1 . . . . . . . . 6601 1 1113 . 1 1 91 91 THR H H 1 8.861 0.008 . 1 . . . . . . . . 6601 1 1114 . 1 1 91 91 THR HA H 1 4.330 0.011 . 1 . . . . . . . . 6601 1 1115 . 1 1 91 91 THR HB H 1 4.014 0.002 . 1 . . . . . . . . 6601 1 1116 . 1 1 91 91 THR HG21 H 1 0.858 0.010 . 1 . . . . . . . . 6601 1 1117 . 1 1 91 91 THR HG22 H 1 0.858 0.010 . 1 . . . . . . . . 6601 1 1118 . 1 1 91 91 THR HG23 H 1 0.858 0.010 . 1 . . . . . . . . 6601 1 1119 . 1 1 91 91 THR C C 13 175.44 0.20 . 1 . . . . . . . . 6601 1 1120 . 1 1 91 91 THR CA C 13 61.992 0.155 . 1 . . . . . . . . 6601 1 1121 . 1 1 91 91 THR CB C 13 69.389 0.098 . 1 . . . . . . . . 6601 1 1122 . 1 1 91 91 THR CG2 C 13 22.145 0.118 . 1 . . . . . . . . 6601 1 1123 . 1 1 91 91 THR N N 15 119.951 0.031 . 1 . . . . . . . . 6601 1 1124 . 1 1 92 92 GLU H H 1 7.406 0.009 . 1 . . . . . . . . 6601 1 1125 . 1 1 92 92 GLU HA H 1 4.401 0.006 . 1 . . . . . . . . 6601 1 1126 . 1 1 92 92 GLU HB2 H 1 1.895 0.004 . 2 . . . . . . . . 6601 1 1127 . 1 1 92 92 GLU HB3 H 1 1.433 0.002 . 2 . . . . . . . . 6601 1 1128 . 1 1 92 92 GLU HG2 H 1 2.366 0.005 . 2 . . . . . . . . 6601 1 1129 . 1 1 92 92 GLU HG3 H 1 2.066 0.008 . 2 . . . . . . . . 6601 1 1130 . 1 1 92 92 GLU C C 13 172.67 0.20 . 1 . . . . . . . . 6601 1 1131 . 1 1 92 92 GLU CA C 13 56.529 0.089 . 1 . . . . . . . . 6601 1 1132 . 1 1 92 92 GLU CB C 13 35.819 0.080 . 1 . . . . . . . . 6601 1 1133 . 1 1 92 92 GLU CG C 13 37.779 0.100 . 1 . . . . . . . . 6601 1 1134 . 1 1 92 92 GLU N N 15 120.195 0.033 . 1 . . . . . . . . 6601 1 1135 . 1 1 93 93 GLU H H 1 7.941 0.007 . 1 . . . . . . . . 6601 1 1136 . 1 1 93 93 GLU HA H 1 4.525 0.004 . 1 . . . . . . . . 6601 1 1137 . 1 1 93 93 GLU HB2 H 1 2.119 0.002 . 2 . . . . . . . . 6601 1 1138 . 1 1 93 93 GLU HB3 H 1 1.852 0.002 . 2 . . . . . . . . 6601 1 1139 . 1 1 93 93 GLU HG2 H 1 2.248 0.000 . 2 . . . . . . . . 6601 1 1140 . 1 1 93 93 GLU HG3 H 1 2.182 0.002 . 2 . . . . . . . . 6601 1 1141 . 1 1 93 93 GLU C C 13 179.75 0.20 . 1 . . . . . . . . 6601 1 1142 . 1 1 93 93 GLU CA C 13 57.536 0.132 . 1 . . . . . . . . 6601 1 1143 . 1 1 93 93 GLU CB C 13 32.751 0.175 . 1 . . . . . . . . 6601 1 1144 . 1 1 93 93 GLU CG C 13 35.777 0.168 . 1 . . . . . . . . 6601 1 1145 . 1 1 93 93 GLU N N 15 122.436 0.040 . 1 . . . . . . . . 6601 1 stop_ save_